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 2024.09.17 20:10:38 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 11 2.77 5 2.77 2 2.77 19 2.78 17 2.78 18 2.79 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.78 19 2.78 21 2.78 3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.78 25 2.79 26 2.79 4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.78 32 2.78 26 2.79 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.78 18 2.78 20 2.79 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.78 29 2.79 32 2.79 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.78 29 2.78 25 2.79 8 0.158 0.161 0.002- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.78 23 2.78 22 2.79 9 0.908 0.911 0.002- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78 28 2.79 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.78 20 2.78 28 2.79 11 0.658 0.911 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 9 2.77 13 2.77 30 2.78 17 2.78 21 2.78 12 0.158 0.661 0.002- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.79 13 0.658 0.161 0.002- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.79 31 2.79 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78 27 2.79 15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.78 31 2.78 21 2.78 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78 27 2.79 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.77 10 2.78 11 2.78 1 2.78 18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77 25 2.77 7 2.78 5 2.78 1 2.79 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 41 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 3 2.78 2 2.78 1 2.78 20 0.991 0.494 0.081- 36 2.76 35 2.76 28 2.77 27 2.77 34 2.77 22 2.77 17 2.77 24 2.77 18 2.77 16 2.78 10 2.78 5 2.79 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77 31 2.77 11 2.78 15 2.78 2 2.78 22 0.241 0.244 0.081- 35 2.76 39 2.76 31 2.77 27 2.77 20 2.77 21 2.77 33 2.77 24 2.77 23 2.77 15 2.78 16 2.78 8 2.79 23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.77 4 2.78 2 2.78 8 2.78 24 0.991 0.244 0.081- 35 2.76 44 2.76 46 2.76 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.77 8 2.78 6 2.78 5 2.78 25 0.491 0.494 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 43 2.78 14 2.78 3 2.79 7 2.79 26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 47 2.77 32 2.77 19 2.77 23 2.77 43 2.78 12 2.79 3 2.79 4 2.79 27 0.241 0.494 0.081- 34 2.77 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 31 2.77 33 2.77 43 2.77 16 2.79 14 2.79 12 2.79 28 0.991 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 47 2.77 32 2.77 34 2.77 17 2.77 30 2.77 12 2.79 10 2.79 9 2.79 29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.77 18 2.77 31 2.77 30 2.77 24 2.77 25 2.77 32 2.77 13 2.78 7 2.78 6 2.79 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.77 11 2.78 9 2.78 13 2.79 31 0.491 0.244 0.081- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 15 2.78 14 2.78 13 2.79 32 0.991 0.994 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77 9 2.78 4 2.78 47 2.78 6 2.79 33 0.325 0.327 0.159- 42 2.77 43 2.77 31 2.77 37 2.77 34 2.77 22 2.77 27 2.77 39 2.78 35 2.78 51 2.79 49 2.80 50 2.80 34 0.075 0.577 0.159- 47 2.76 43 2.76 27 2.77 20 2.77 33 2.77 28 2.77 35 2.77 40 2.77 36 2.78 55 2.80 51 2.80 53 2.81 35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 44 2.77 46 2.77 34 2.77 33 2.78 51 2.78 58 2.81 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78 34 2.78 55 2.78 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 22 2.76 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 34 2.77 48 2.78 36 2.78 54 2.79 55 2.80 56 2.81 41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 19 2.77 44 2.77 36 2.77 38 2.77 45 2.77 43 2.78 62 2.80 64 2.80 60 2.83 42 0.574 0.327 0.159- 41 2.76 31 2.76 25 2.77 29 2.77 33 2.77 44 2.77 43 2.77 37 2.77 48 2.77 49 2.80 52 2.82 60 2.82 43 0.324 0.577 0.159- 47 2.76 34 2.76 33 2.77 42 2.77 45 2.77 27 2.77 41 2.78 25 2.78 26 2.78 62 2.80 49 2.81 53 2.82 44 0.825 0.326 0.158- 29 2.76 24 2.76 48 2.76 46 2.77 18 2.77 36 2.77 41 2.77 42 2.77 35 2.77 58 2.80 59 2.81 60 2.81 45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 39 2.77 43 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.81 46 0.074 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77 47 2.78 57 2.80 63 2.80 59 2.81 47 0.075 0.826 0.159- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 48 2.78 32 2.78 54 2.79 63 2.79 53 2.82 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78 47 2.78 54 2.80 59 2.81 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.80 51 2.80 53 2.80 33 2.80 43 2.81 50 0.409 0.158 0.238- 56 2.76 61 2.76 51 2.77 57 2.77 52 2.77 49 2.77 39 2.80 37 2.80 33 2.80 51 0.158 0.407 0.237- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.79 53 2.79 55 2.80 49 2.80 34 2.80 52 0.659 0.159 0.238- 54 2.75 49 2.75 56 2.77 59 2.77 50 2.77 60 2.77 37 2.80 48 2.81 42 2.82 53 0.157 0.659 0.239- 68 2.53 67 2.78 54 2.79 55 2.79 63 2.79 51 2.79 49 2.80 62 2.81 34 2.81 43 2.82 47 2.82 54 0.906 0.911 0.237- 52 2.75 59 2.76 56 2.77 53 2.79 55 2.79 47 2.79 40 2.79 63 2.79 48 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 34 2.80 40 2.80 51 2.80 56 0.658 0.909 0.238- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.158 0.159 0.238- 63 2.75 51 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81 44 2.81 60 0.659 0.409 0.238- 65 2.51 58 2.76 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 42 2.82 41 2.83 61 0.409 0.909 0.238- 62 2.76 63 2.76 50 2.76 56 2.77 57 2.77 64 2.77 45 2.80 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.26 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80 53 2.81 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.79 54 2.79 47 2.79 45 2.80 46 2.80 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.625 0.338 0.317- 71 1.04 66 2.41 60 2.51 66 0.462 0.584 0.311- 69 1.05 62 2.26 65 2.41 67 0.246 0.537 0.325- 70 1.05 72 1.41 68 1.54 53 2.78 68 0.148 0.695 0.325- 70 0.97 67 1.54 53 2.53 69 0.460 0.586 0.347- 66 1.05 70 0.146 0.614 0.314- 68 0.97 67 1.05 71 0.633 0.345 0.352- 65 1.04 72 0.365 0.442 0.350- 67 1.41 73 0.477 0.453 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) 0.657847910 0.660720450 0.002403250 0.407840910 0.910763160 0.002402170 0.407889480 0.660729080 0.002448730 0.157854860 0.910779600 0.002446920 0.907818220 0.410692010 0.002400910 0.907829710 0.160784720 0.002386700 0.657927370 0.410703900 0.002406330 0.157820490 0.160727420 0.002382390 0.907818030 0.910775060 0.002444050 0.907803120 0.660721880 0.002439110 0.657818250 0.910723380 0.002437230 0.157855260 0.660742410 0.002414090 0.657882950 0.160728230 0.002403730 0.407906810 0.410698200 0.002451550 0.407837110 0.160708830 0.002442080 0.157838220 0.410669270 0.002440360 0.741181840 0.744040280 0.080852800 0.741215770 0.493979130 0.080850940 0.491097750 0.744165570 0.080829450 0.991354920 0.494083360 0.080861140 0.491180550 0.993999690 0.080871530 0.241298760 0.244077430 0.080876300 0.241247810 0.994016110 0.080804880 0.991261700 0.243991270 0.080811870 0.490902560 0.494130180 0.080942700 0.241139830 0.743785830 0.080979970 0.241117780 0.494109900 0.080998570 0.991428940 0.743804950 0.080949520 0.741137020 0.244050120 0.080864510 0.741176200 0.993938480 0.080852380 0.491041540 0.244073770 0.080886200 0.991356900 0.993721310 0.080916030 0.325116130 0.326876950 0.158786800 0.075051320 0.576756710 0.158798460 0.074743340 0.326702830 0.158243760 0.824818050 0.576140440 0.158208860 0.574892120 0.076827830 0.158352440 0.574718780 0.826381420 0.158355080 0.324586780 0.076687480 0.158291690 0.824527630 0.826805580 0.158322650 0.574853830 0.576223950 0.158361180 0.574480110 0.327152550 0.158501170 0.324182830 0.576862970 0.159157900 0.824743440 0.326394080 0.158420650 0.324685800 0.826630230 0.158330310 0.074408290 0.076672730 0.158235090 0.075349600 0.825526930 0.159004820 0.824722010 0.077036120 0.158191090 0.410677110 0.407290400 0.238195010 0.408827490 0.157950920 0.237541580 0.158216410 0.406935300 0.237280450 0.658688670 0.158582420 0.237793580 0.157285210 0.659274810 0.238871380 0.906457980 0.910865810 0.237297690 0.905795010 0.659575960 0.237068990 0.657760220 0.909225180 0.237607220 0.158443610 0.158546350 0.237524450 0.908097670 0.408670440 0.237558760 0.908574400 0.159015440 0.237727750 0.659235240 0.408524420 0.238365670 0.408526600 0.908852750 0.237622960 0.410199720 0.659459810 0.237780380 0.158837010 0.910168790 0.237534530 0.658413960 0.658911260 0.237721130 0.624652110 0.337652050 0.317047190 0.461715940 0.584023390 0.311195500 0.246148210 0.536839940 0.324751170 0.147848030 0.695336870 0.324920670 0.460390140 0.585602840 0.347309860 0.145770570 0.613895840 0.314180170 0.632853310 0.344906610 0.352498340 0.364801140 0.441974090 0.349971360 0.477339830 0.452923970 0.371955260 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) 0.65784791 0.66072045 0.00240325 0.40784091 0.91076316 0.00240217 0.40788948 0.66072908 0.00244873 0.15785486 0.91077960 0.00244692 0.90781822 0.41069201 0.00240091 0.90782971 0.16078472 0.00238670 0.65792737 0.41070390 0.00240633 0.15782049 0.16072742 0.00238239 0.90781803 0.91077506 0.00244405 0.90780312 0.66072188 0.00243911 0.65781825 0.91072338 0.00243723 0.15785526 0.66074241 0.00241409 0.65788295 0.16072823 0.00240373 0.40790681 0.41069820 0.00245155 0.40783711 0.16070883 0.00244208 0.15783822 0.41066927 0.00244036 0.74118184 0.74404028 0.08085280 0.74121577 0.49397913 0.08085094 0.49109775 0.74416557 0.08082945 0.99135492 0.49408336 0.08086114 0.49118055 0.99399969 0.08087153 0.24129876 0.24407743 0.08087630 0.24124781 0.99401611 0.08080488 0.99126170 0.24399127 0.08081187 0.49090256 0.49413018 0.08094270 0.24113983 0.74378583 0.08097997 0.24111778 0.49410990 0.08099857 0.99142894 0.74380495 0.08094952 0.74113702 0.24405012 0.08086451 0.74117620 0.99393848 0.08085238 0.49104154 0.24407377 0.08088620 0.99135690 0.99372131 0.08091603 0.32511613 0.32687695 0.15878680 0.07505132 0.57675671 0.15879846 0.07474334 0.32670283 0.15824376 0.82481805 0.57614044 0.15820886 0.57489212 0.07682783 0.15835244 0.57471878 0.82638142 0.15835508 0.32458678 0.07668748 0.15829169 0.82452763 0.82680558 0.15832265 0.57485383 0.57622395 0.15836118 0.57448011 0.32715255 0.15850117 0.32418283 0.57686297 0.15915790 0.82474344 0.32639408 0.15842065 0.32468580 0.82663023 0.15833031 0.07440829 0.07667273 0.15823509 0.07534960 0.82552693 0.15900482 0.82472201 0.07703612 0.15819109 0.41067711 0.40729040 0.23819501 0.40882749 0.15795092 0.23754158 0.15821641 0.40693530 0.23728045 0.65868867 0.15858242 0.23779358 0.15728521 0.65927481 0.23887138 0.90645798 0.91086581 0.23729769 0.90579501 0.65957596 0.23706899 0.65776022 0.90922518 0.23760722 0.15844361 0.15854635 0.23752445 0.90809767 0.40867044 0.23755876 0.90857440 0.15901544 0.23772775 0.65923524 0.40852442 0.23836567 0.40852660 0.90885275 0.23762296 0.41019972 0.65945981 0.23778038 0.15883701 0.91016879 0.23753453 0.65841396 0.65891126 0.23772113 0.62465211 0.33765205 0.31704719 0.46171594 0.58402339 0.31119550 0.24614821 0.53683994 0.32475117 0.14784803 0.69533687 0.32492067 0.46039014 0.58560284 0.34730986 0.14577057 0.61389584 0.31418017 0.63285331 0.34490661 0.35249834 0.36480114 0.44197409 0.34997136 0.47733983 0.45292397 0.37195526 position of ions in cartesian coordinates (Angst): 10.95616279 6.34393115 0.06982021 9.57045951 8.74472522 0.06978884 8.18494692 6.34401401 0.07114152 6.79898071 8.74488307 0.07108893 12.34153839 3.94327410 0.06975223 10.95631756 1.54378027 0.06933939 9.57108985 3.94338826 0.06990969 2.64072393 1.54323010 0.06921418 15.11372099 8.74483948 0.07100555 13.72739872 6.34394488 0.07086203 12.34171235 8.74434327 0.07080741 5.41291683 6.34414200 0.07013514 8.18487009 1.54323788 0.06983416 6.79910572 3.94333353 0.07122344 5.41252973 1.54305161 0.07094832 4.02646030 3.94305576 0.07089835 12.34195680 7.14392950 2.34896896 10.95613184 4.74295838 2.34891492 9.56999445 7.14513247 2.34829059 13.72997696 4.74395914 2.34921126 10.95585505 9.54392376 2.34951311 4.02828552 2.34351822 2.34965169 8.18496719 9.54408142 2.34757677 12.34257079 2.34269095 2.34777984 8.18177206 4.74440869 2.35158077 6.79663133 7.14148639 2.35266356 5.41232117 4.74421397 2.35320393 15.11511642 7.14166997 2.35177891 9.56979011 2.34325600 2.34930916 13.72719210 9.54333605 2.34895676 6.79713805 2.34348308 2.34993931 16.49971622 9.54125088 2.35080594 5.41655507 3.13852079 4.61313974 4.02930755 5.53775029 4.61347849 2.63973217 3.13684897 4.59736311 12.33847882 5.53183315 4.59634918 6.79966163 0.73766517 4.60052053 10.95285165 7.93453091 4.60059723 4.02377374 0.73631760 4.59875560 13.72480829 7.93860350 4.59965506 9.56761385 5.53263497 4.60077445 8.18275594 3.14116697 4.60484149 6.79199233 5.53877054 4.62392109 10.95319551 3.13388449 4.60250219 8.18214068 7.93691987 4.59987760 1.24998849 0.73617597 4.59711123 5.41165949 7.92632650 4.61947374 9.57065487 0.73966508 4.59583292 6.81092879 3.91061342 6.92013987 5.40822164 1.51657144 6.90115615 4.00995419 3.90720391 6.89356969 8.18190783 1.52263481 6.90847736 5.39846118 6.33005079 6.93979005 15.09914532 8.74571082 6.89407056 13.69878266 6.33294229 6.88742627 12.33276378 8.72995825 6.90306315 2.63554175 1.52228848 6.90065848 12.33343016 3.92386392 6.90165527 10.95476595 1.52679246 6.90656484 9.57350824 3.92246191 6.92509795 9.56747142 8.72638235 6.90352044 8.20352418 6.33182707 6.90809387 6.80648372 8.73901836 6.90095133 10.95240937 6.32656015 6.90637251 8.79721125 3.24197830 9.21098599 8.35650136 5.60752157 9.04098027 5.70496482 5.15448798 9.43480520 5.49374030 6.67630195 9.43972958 8.35055795 5.62268672 10.09018959 5.01924355 5.89434298 9.12769214 8.92835240 3.31163322 10.24092745 6.49457382 4.24363011 10.16751258 7.80297894 4.34876578 10.80619793 -------------------------------------------------------------------------------------------------------- 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) : 0.4240651E+04 (-0.2539842E+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 264, dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem Tr[quadrupol] -14257.894192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.008527 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64385635 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408345.33532105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.20326740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00146120 eigenvalues EBANDS = 2477.60990563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.65131461 eV energy without entropy = 4240.65277581 energy(sigma->0) = 4240.65180167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4343373E+04 (-0.3940854E+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 264, dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem Tr[quadrupol] -14257.894192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.008527 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64385635 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408345.33532105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.20326740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00324897 eigenvalues EBANDS = -1865.76110427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.72148307 eV energy without entropy = -102.71823410 energy(sigma->0) = -102.72040008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3236841E+03 (-0.3030870E+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 264, dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem Tr[quadrupol] -14257.894192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.008527 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64385635 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408345.33532105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.20326740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01091341 eigenvalues EBANDS = -2189.45934417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.40556059 eV energy without entropy = -426.41647400 energy(sigma->0) = -426.40919839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8529374E+01 (-0.8426621E+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 264, dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem Tr[quadrupol] -14257.894192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.008527 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64385635 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408345.33532105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.20326740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01500788 eigenvalues EBANDS = -2197.99281255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93493449 eV energy without entropy = -434.94994238 energy(sigma->0) = -434.93993712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.3119709E+00 (-0.3108013E+00) number of electron 674.0000008 magnetization 69.7967483 augmentation part 188.6714674 magnetization 54.5385073 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem Tr[quadrupol] -14257.894192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.008527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10085E+02 rms(broyden)= 0.10085E+02 rms(prec ) = 0.10151E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64385635 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408345.33532105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.20326740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01528439 eigenvalues EBANDS = -2198.30505992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24690535 eV energy without entropy = -435.26218975 energy(sigma->0) = -435.25200015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) : 0.5574406E+02 (-0.1130516E+02) number of electron 674.0000008 magnetization 66.4463517 augmentation part 198.5638257 magnetization 48.4167053 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.129797 electrons x Angstroem Tr[quadrupol] -14249.466034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction 6.439563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68530E+01 rms(broyden)= 0.68528E+01 rms(prec ) = 0.70835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0585 1.0585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.09145297 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407615.98454317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.26275206 PAW double counting = 52189.67141717 -50481.22461575 entropy T*S EENTRO = 0.00243573 eigenvalues EBANDS = -2795.00088498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50284220 eV energy without entropy = -379.50527793 energy(sigma->0) = -379.50365411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.1809184E+03 (-0.2119368E+02) number of electron 674.0000008 magnetization 64.1388171 augmentation part 191.5189394 magnetization 47.7029378 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -3.195160 electrons x Angstroem Tr[quadrupol] -14265.164227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.298668 eV added-field ion interaction -120.387062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10213E+02 rms(broyden)= 0.10213E+02 rms(prec ) = 0.12409E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 1.3698 0.3111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1232.96665296 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408384.90038670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.68627265 PAW double counting = 57417.90580133 -55755.11497599 entropy T*S EENTRO = 0.00827307 eigenvalues EBANDS = -2021.65199382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -560.42121273 eV energy without entropy = -560.42948580 energy(sigma->0) = -560.42397042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) : 0.4837998E+02 (-0.1045886E+02) number of electron 674.0000007 magnetization 62.5142661 augmentation part 197.9527504 magnetization 48.1192830 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 3.323927 electrons x Angstroem Tr[quadrupol] -14269.908089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.323226 eV added-field ion interaction 145.073406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86169E+01 rms(broyden)= 0.86159E+01 rms(prec ) = 0.10777E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7568 1.6361 0.4469 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1498.40256341 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407984.90360970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20465094 PAW double counting = 60155.20653089 -58523.60923528 entropy T*S EENTRO = 0.00869248 eigenvalues EBANDS = -2610.02996831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -512.04123179 eV energy without entropy = -512.04992427 energy(sigma->0) = -512.04412928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) : 0.1109858E+03 (-0.4510590E+01) number of electron 674.0000009 magnetization 60.0724418 augmentation part 201.6585673 magnetization 47.7622036 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.096578 electrons x Angstroem Tr[quadrupol] -14253.278587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035179 eV added-field ion interaction -34.773260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45126E+01 rms(broyden)= 0.45115E+01 rms(prec ) = 0.61358E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8005 1.9698 0.7278 0.3660 0.1383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.84394454 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407671.47159921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.38783422 PAW double counting = 61529.46203567 -59913.18900724 entropy T*S EENTRO = -0.02503768 eigenvalues EBANDS = -2618.74272063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.05540656 eV energy without entropy = -401.03036888 energy(sigma->0) = -401.04706067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.2442140E+02 (-0.4903813E+01) number of electron 674.0000008 magnetization 58.2845859 augmentation part 199.7641817 magnetization 44.1443086 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.566260 electrons x Angstroem Tr[quadrupol] -14268.147326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071768 eV added-field ion interaction 63.686578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57775E+01 rms(broyden)= 0.57773E+01 rms(prec ) = 0.74387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7418 2.1459 0.8027 0.3409 0.2946 0.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.26719325 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407980.83999200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.72406572 PAW double counting = 62224.84885149 -60609.60697399 entropy T*S EENTRO = -0.01061664 eigenvalues EBANDS = -2430.53848296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.47681137 eV energy without entropy = -425.46619473 energy(sigma->0) = -425.47327249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9609 total energy-change (2. order) : 0.4442703E+02 (-0.1106134E+01) number of electron 674.0000008 magnetization 57.5600504 augmentation part 200.6918595 magnetization 43.2554004 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.096961 electrons x Angstroem Tr[quadrupol] -14264.700343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 1.628224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31649E+01 rms(broyden)= 0.31648E+01 rms(prec ) = 0.36295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6890 1.8921 0.7804 0.7804 0.2769 0.2769 0.1272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28033260 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407990.10655531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.44399274 PAW double counting = 62706.57333843 -61095.14352212 entropy T*S EENTRO = 0.01046635 eigenvalues EBANDS = -2313.78698241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.04978594 eV energy without entropy = -381.06025229 energy(sigma->0) = -381.05327472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.5052897E+01 (-0.6490884E+00) number of electron 674.0000008 magnetization 56.5379638 augmentation part 201.0030146 magnetization 40.5570276 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.224140 electrons x Angstroem Tr[quadrupol] -14262.034031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001470 eV added-field ion interaction -0.917361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24464E+01 rms(broyden)= 0.24463E+01 rms(prec ) = 0.30885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 1.9202 0.7580 0.7580 0.4280 0.2753 0.2753 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73355246 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407925.24230992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.45353191 PAW double counting = 62143.98870751 -60524.09255151 entropy T*S EENTRO = -0.00030168 eigenvalues EBANDS = -2381.51666135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.99688881 eV energy without entropy = -375.99658713 energy(sigma->0) = -375.99678825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.1232821E+01 (-0.3214215E+00) number of electron 674.0000008 magnetization 55.0909008 augmentation part 200.9357065 magnetization 39.5685898 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.099440 electrons x Angstroem Tr[quadrupol] -14260.717021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000289 eV added-field ion interaction -0.110296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16537E+01 rms(broyden)= 0.16537E+01 rms(prec ) = 0.18545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6426 2.0243 0.7790 0.7790 0.6624 0.2786 0.2786 0.1261 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54179752 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407901.06317632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.22687149 PAW double counting = 62147.41616178 -60526.25884419 entropy T*S EENTRO = -0.00562132 eigenvalues EBANDS = -2405.76604244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.22970971 eV energy without entropy = -377.22408839 energy(sigma->0) = -377.22783594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.2029633E+01 (-0.1513436E+00) number of electron 674.0000008 magnetization 52.9782688 augmentation part 200.8853931 magnetization 36.7928431 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.140290 electrons x Angstroem Tr[quadrupol] -14260.647058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000576 eV added-field ion interaction 0.155606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12093E+01 rms(broyden)= 0.12092E+01 rms(prec ) = 0.13560E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6305 2.0574 0.8451 0.8451 0.5122 0.5122 0.2816 0.2816 0.1262 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80741342 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407906.23335014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.73900872 PAW double counting = 62373.33502690 -60754.16672238 entropy T*S EENTRO = -0.00870375 eigenvalues EBANDS = -2398.41115958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.25934304 eV energy without entropy = -379.25063929 energy(sigma->0) = -379.25644179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.4750282E+01 (-0.1086294E+00) number of electron 674.0000008 magnetization 50.5099467 augmentation part 200.8048051 magnetization 34.0901446 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.183881 electrons x Angstroem Tr[quadrupol] -14261.318519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000989 eV added-field ion interaction 0.752590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12268E+01 rms(broyden)= 0.12267E+01 rms(prec ) = 0.14925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6778 2.0756 0.9481 0.9481 0.6904 0.6904 0.5449 0.2758 0.2758 0.1261 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40398395 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407931.89428657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.98628237 PAW double counting = 62447.85740317 -60829.11128278 entropy T*S EENTRO = -0.00598015 eigenvalues EBANDS = -2374.92488910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.00962533 eV energy without entropy = -384.00364519 energy(sigma->0) = -384.00763195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.3388187E+01 (-0.1653657E+00) number of electron 674.0000008 magnetization 47.3929460 augmentation part 200.4508451 magnetization 32.1301388 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.042771 electrons x Angstroem Tr[quadrupol] -14262.462740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 0.302662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10004E+01 rms(broyden)= 0.10004E+01 rms(prec ) = 0.10794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 2.0863 1.4618 0.7851 0.7851 0.7430 0.7430 0.2777 0.2777 0.1261 0.2371 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.95499203 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407976.07809441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96358964 PAW double counting = 62448.34220882 -60829.03708068 entropy T*S EENTRO = 0.00200006 eigenvalues EBANDS = -2332.22457117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.39781194 eV energy without entropy = -387.39981200 energy(sigma->0) = -387.39847863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10734 total energy-change (2. order) :-0.4580582E+01 (-0.1137548E+00) number of electron 674.0000008 magnetization 45.3157641 augmentation part 200.2753650 magnetization 30.6203934 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.013626 electrons x Angstroem Tr[quadrupol] -14263.348102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.137078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69805E+00 rms(broyden)= 0.69802E+00 rms(prec ) = 0.72727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7042 1.9458 1.9458 0.8174 0.8174 0.6393 0.6393 0.5065 0.2768 0.2768 0.1261 0.2590 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51529957 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408008.08667081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.69794323 PAW double counting = 62413.51627243 -60793.66870407 entropy T*S EENTRO = -0.00417861 eigenvalues EBANDS = -2301.62749989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.97839437 eV energy without entropy = -391.97421576 energy(sigma->0) = -391.97700150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.2461808E+01 (-0.5532801E-01) number of electron 674.0000008 magnetization 41.4571927 augmentation part 200.2677582 magnetization 27.2413521 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.024950 electrons x Angstroem Tr[quadrupol] -14263.477163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.250999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60967E+00 rms(broyden)= 0.60966E+00 rms(prec ) = 0.64867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7463 2.1986 2.1986 0.7258 0.7258 0.8381 0.8381 0.6817 0.3752 0.2760 0.2760 0.1261 0.2407 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90336443 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408009.44040952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.18749120 PAW double counting = 62342.10843019 -60721.63707428 entropy T*S EENTRO = -0.00555495 eigenvalues EBANDS = -2302.23559316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.44020234 eV energy without entropy = -394.43464738 energy(sigma->0) = -394.43835068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11886 total energy-change (2. order) :-0.4916776E+01 (-0.1567308E+00) number of electron 674.0000008 magnetization 39.7672172 augmentation part 200.2856753 magnetization 27.1600594 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.088405 electrons x Angstroem Tr[quadrupol] -14263.670030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -2.275855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64131E+00 rms(broyden)= 0.64130E+00 rms(prec ) = 0.69304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7214 2.2173 2.2173 0.8883 0.8883 0.7536 0.7536 0.5659 0.4766 0.2761 0.2761 0.1261 0.1994 0.2303 0.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37629986 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408011.19725612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.00882546 PAW double counting = 62211.30746363 -60589.57321831 entropy T*S EENTRO = -0.01804608 eigenvalues EBANDS = -2300.94019035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.35697813 eV energy without entropy = -399.33893205 energy(sigma->0) = -399.35096277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.1434785E+01 (-0.3449561E-01) number of electron 674.0000008 magnetization 38.6443294 augmentation part 200.2663626 magnetization 26.8226923 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.101511 electrons x Angstroem Tr[quadrupol] -14263.840794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction -4.430486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59179E+00 rms(broyden)= 0.59178E+00 rms(prec ) = 0.62592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7042 2.2115 2.2115 0.9169 0.9169 0.7848 0.7848 0.5143 0.5143 0.1261 0.2942 0.2942 0.2798 0.2798 0.2005 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.22159621 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408015.37637414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.09636823 PAW double counting = 62183.17566451 -60561.09499960 entropy T*S EENTRO = -0.01981621 eigenvalues EBANDS = -2295.47334622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.79176346 eV energy without entropy = -400.77194725 energy(sigma->0) = -400.78515806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10587 total energy-change (2. order) :-0.7637003E+00 (-0.1363137E-01) number of electron 674.0000008 magnetization 33.3702844 augmentation part 200.2529045 magnetization 22.0554166 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.107969 electrons x Angstroem Tr[quadrupol] -14264.026485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -5.678729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56441E+00 rms(broyden)= 0.56440E+00 rms(prec ) = 0.59347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8154 2.6484 2.5301 1.4002 1.4002 0.7241 0.7241 0.7060 0.6239 0.6239 0.1261 0.2767 0.2767 0.3360 0.2430 0.2002 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97331348 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408018.81844056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.56621007 PAW double counting = 62175.55383977 -60553.37323439 entropy T*S EENTRO = -0.01796641 eigenvalues EBANDS = -2291.11832947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.55546374 eV energy without entropy = -401.53749733 energy(sigma->0) = -401.54947494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13260 total energy-change (2. order) :-0.3502353E+01 (-0.1650186E+00) number of electron 674.0000008 magnetization 26.3908780 augmentation part 200.1388106 magnetization 16.7943444 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.121494 electrons x Angstroem Tr[quadrupol] -14264.814637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -6.027590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52714E+00 rms(broyden)= 0.52712E+00 rms(prec ) = 0.55754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 5.6066 2.2174 1.4066 1.4066 0.8917 0.7361 0.7361 0.6303 0.6303 0.4236 0.2768 0.2768 0.1261 0.3030 0.2439 0.2006 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.62436142 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408033.53356349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.13585620 PAW double counting = 62109.98086151 -60487.26647424 entropy T*S EENTRO = -0.00651486 eigenvalues EBANDS = -2277.67148692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.05781662 eV energy without entropy = -405.05130175 energy(sigma->0) = -405.05564499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14101 total energy-change (2. order) :-0.3978566E+01 (-0.2217974E+00) number of electron 674.0000008 magnetization 21.8269928 augmentation part 200.0171293 magnetization 14.8642847 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.195752 electrons x Angstroem Tr[quadrupol] -14265.403156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001121 eV added-field ion interaction -9.127666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67014E+00 rms(broyden)= 0.67013E+00 rms(prec ) = 0.74306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0545 7.5843 2.2620 1.5309 1.5309 0.8906 0.7551 0.7551 0.6350 0.6350 0.4935 0.1261 0.2768 0.2768 0.3239 0.2616 0.2439 0.2007 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.52359609 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408040.47040033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.33502605 PAW double counting = 61970.34005891 -60346.62616250 entropy T*S EENTRO = -0.02236571 eigenvalues EBANDS = -2269.79527845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03638218 eV energy without entropy = -409.01401647 energy(sigma->0) = -409.02892694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12674 total energy-change (2. order) :-0.1695129E+01 (-0.7834292E-01) number of electron 674.0000008 magnetization 18.3829215 augmentation part 199.9423949 magnetization 13.2938064 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.250006 electrons x Angstroem Tr[quadrupol] -14265.673141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001829 eV added-field ion interaction -9.419721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69262E+00 rms(broyden)= 0.69262E+00 rms(prec ) = 0.78773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0730 8.5554 2.2849 1.6043 1.6043 0.7633 0.7633 0.8469 0.6459 0.6459 0.1261 0.3863 0.2769 0.2769 0.3441 0.3441 0.2748 0.2440 0.1998 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.23083405 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408034.04024824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01248576 PAW double counting = 61880.38270993 -60256.11091946 entropy T*S EENTRO = -0.02041336 eigenvalues EBANDS = -2276.86510355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73151110 eV energy without entropy = -410.71109774 energy(sigma->0) = -410.72470665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11545 total energy-change (2. order) :-0.4489906E+00 (-0.2806673E-01) number of electron 674.0000008 magnetization 16.4053242 augmentation part 199.9209165 magnetization 12.8081454 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.272060 electrons x Angstroem Tr[quadrupol] -14265.827562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002165 eV added-field ion interaction -9.438937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65213E+00 rms(broyden)= 0.65212E+00 rms(prec ) = 0.72484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 8.9943 2.2803 1.6600 1.6600 0.7667 0.7667 0.8287 0.6678 0.6678 0.3833 0.3833 0.3978 0.2768 0.2768 0.1261 0.2977 0.2436 0.2185 0.2012 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.21128128 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408025.28664105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.56748645 PAW double counting = 61835.43204073 -60211.05640838 entropy T*S EENTRO = -0.01996118 eigenvalues EBANDS = -2285.70744337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18050175 eV energy without entropy = -411.16054057 energy(sigma->0) = -411.17384802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.6561312E+00 (-0.8059254E-02) number of electron 674.0000008 magnetization 13.7626967 augmentation part 199.9330824 magnetization 10.9357612 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.286620 electrons x Angstroem Tr[quadrupol] -14265.786560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002403 eV added-field ion interaction -9.944075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61814E+00 rms(broyden)= 0.61814E+00 rms(prec ) = 0.68417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 9.4789 2.2500 1.7523 1.7523 0.7678 0.7678 0.8329 0.6856 0.6856 0.5411 0.5411 0.4461 0.2768 0.2768 0.3157 0.1261 0.2515 0.2455 0.2038 0.1980 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70590491 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408017.41347384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83160864 PAW double counting = 61825.74374978 -60201.56970333 entropy T*S EENTRO = -0.01312700 eigenvalues EBANDS = -2292.80073583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.83663291 eV energy without entropy = -411.82350591 energy(sigma->0) = -411.83225724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11198 total energy-change (2. order) :-0.6127230E+00 (-0.1033197E-01) number of electron 674.0000008 magnetization 8.4824772 augmentation part 199.9600703 magnetization 6.4700890 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.286550 electrons x Angstroem Tr[quadrupol] -14265.696194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002402 eV added-field ion interaction -7.376796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54578E+00 rms(broyden)= 0.54578E+00 rms(prec ) = 0.59623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 11.9217 2.1940 2.1940 2.0742 0.8873 0.7956 0.7956 0.7923 0.7923 0.6965 0.6965 0.5478 0.3740 0.2768 0.2768 0.1261 0.3076 0.2498 0.2438 0.1998 0.1998 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.27318492 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -408004.84275028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03959441 PAW double counting = 61831.11046704 -60207.48309752 entropy T*S EENTRO = 0.00303178 eigenvalues EBANDS = -2307.22893001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44935589 eV energy without entropy = -412.45238767 energy(sigma->0) = -412.45036648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12001 total energy-change (2. order) :-0.7442590E+00 (-0.1783231E-01) number of electron 674.0000008 magnetization 6.0300543 augmentation part 200.0548888 magnetization 4.7692803 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.254598 electrons x Angstroem Tr[quadrupol] -14265.220270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001896 eV added-field ion interaction -4.275347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33980E+00 rms(broyden)= 0.33979E+00 rms(prec ) = 0.36279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 14.5572 2.3460 2.3460 1.9740 0.7999 0.7999 0.7776 0.7776 0.7841 0.7841 0.7324 0.5570 0.5570 0.1261 0.2768 0.2768 0.3492 0.3052 0.2454 0.2454 0.2000 0.1995 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.37513994 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407968.91688977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82771805 PAW double counting = 61878.12279551 -60256.05861802 entropy T*S EENTRO = 0.00743635 eigenvalues EBANDS = -2344.23034073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.19361489 eV energy without entropy = -413.20105125 energy(sigma->0) = -413.19609368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) :-0.9394519E+00 (-0.7393657E-02) number of electron 674.0000008 magnetization 5.3300067 augmentation part 200.0999017 magnetization 4.4903331 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.211808 electrons x Angstroem Tr[quadrupol] -14264.909800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001312 eV added-field ion interaction -1.028979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26713E+00 rms(broyden)= 0.26712E+00 rms(prec ) = 0.28678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 16.1889 2.4095 2.4095 1.9646 0.8910 0.8910 0.9370 0.9370 0.7616 0.7616 0.6353 0.5925 0.5925 0.3951 0.1261 0.2768 0.2768 0.3256 0.2825 0.2487 0.2426 0.2000 0.1995 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62209127 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407946.92114100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68617430 PAW double counting = 61903.69951213 -60282.30265247 entropy T*S EENTRO = 0.00472474 eigenvalues EBANDS = -2368.60091948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13306675 eV energy without entropy = -414.13779149 energy(sigma->0) = -414.13464166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10642 total energy-change (2. order) :-0.7245599E+00 (-0.4707524E-02) number of electron 674.0000008 magnetization 5.2490027 augmentation part 200.1163556 magnetization 4.4577124 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.193701 electrons x Angstroem Tr[quadrupol] -14264.383311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction -2.674811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26280E+00 rms(broyden)= 0.26280E+00 rms(prec ) = 0.29055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 17.4708 2.4992 2.4992 1.9839 1.0070 1.0070 1.0065 1.0065 0.7550 0.7550 0.6087 0.6087 0.6342 0.4950 0.1261 0.2768 0.2768 0.3492 0.3013 0.2001 0.1993 0.2528 0.2393 0.2326 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97647430 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407929.78035631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89163015 PAW double counting = 61919.15192008 -60298.00526712 entropy T*S EENTRO = 0.00584391 eigenvalues EBANDS = -2383.77701538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85762660 eV energy without entropy = -414.86347051 energy(sigma->0) = -414.85957457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.5205355E+00 (-0.3601247E-02) number of electron 674.0000008 magnetization 4.7161885 augmentation part 200.1259772 magnetization 3.8738310 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.160836 electrons x Angstroem Tr[quadrupol] -14263.616094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000757 eV added-field ion interaction -8.459355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22240E+00 rms(broyden)= 0.22240E+00 rms(prec ) = 0.24701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 19.4323 2.7150 2.7150 1.9994 1.2399 1.2399 0.9391 0.9391 0.7499 0.7499 0.6379 0.6379 0.6528 0.6078 0.3721 0.2768 0.2768 0.1261 0.3147 0.2836 0.2446 0.2446 0.2000 0.1995 0.1650 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.19227169 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407916.61367833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32031180 PAW double counting = 61933.08023186 -60312.10112310 entropy T*S EENTRO = 0.00498517 eigenvalues EBANDS = -2390.94030492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37816206 eV energy without entropy = -415.38314722 energy(sigma->0) = -415.37982378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.7169661E+00 (-0.4515409E-02) number of electron 674.0000008 magnetization 3.5792059 augmentation part 200.1511154 magnetization 2.8081703 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.147103 electrons x Angstroem Tr[quadrupol] -14263.019667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000633 eV added-field ion interaction -3.786925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15025E+00 rms(broyden)= 0.15025E+00 rms(prec ) = 0.15745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 21.2831 2.7600 2.7600 1.9457 1.4324 1.4324 0.8884 0.8884 0.7556 0.7556 0.6556 0.6556 0.6356 0.6356 0.4873 0.2768 0.2768 0.3551 0.1261 0.3113 0.2711 0.2449 0.2449 0.2000 0.1994 0.1646 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86482474 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407891.51975535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47256907 PAW double counting = 61954.26852397 -60333.65808723 entropy T*S EENTRO = 0.00525577 eigenvalues EBANDS = -2420.20760287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09512813 eV energy without entropy = -416.10038389 energy(sigma->0) = -416.09688005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.4004274E+00 (-0.2390967E-02) number of electron 674.0000008 magnetization 2.9163942 augmentation part 200.1891325 magnetization 2.3505121 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.098286 electrons x Angstroem Tr[quadrupol] -14262.266983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000283 eV added-field ion interaction -4.876222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11654E+00 rms(broyden)= 0.11654E+00 rms(prec ) = 0.13021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 22.0963 2.7805 2.7805 1.8981 1.5350 1.5350 0.8622 0.8622 0.7775 0.7775 0.6759 0.6759 0.6576 0.6576 0.5846 0.3772 0.2768 0.2768 0.1261 0.3317 0.2998 0.2659 0.2442 0.2442 0.2000 0.1994 0.1647 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77587889 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407868.54738713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93946110 PAW double counting = 61962.89611613 -60342.53611892 entropy T*S EENTRO = 0.00236953 eigenvalues EBANDS = -2441.70501892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49555556 eV energy without entropy = -416.49792509 energy(sigma->0) = -416.49634540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.8631647E-01 (-0.9258541E-03) number of electron 674.0000008 magnetization 2.5117237 augmentation part 200.2023970 magnetization 2.0801982 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.072557 electrons x Angstroem Tr[quadrupol] -14261.835110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -4.465680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99485E-01 rms(broyden)= 0.99484E-01 rms(prec ) = 0.11416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 22.3566 2.8383 2.8383 1.8244 1.5672 1.5672 0.8703 0.8703 0.7772 0.7772 0.7430 0.7430 0.6319 0.6319 0.5892 0.4330 0.3662 0.2768 0.2768 0.1261 0.3017 0.3017 0.2576 0.2471 0.2441 0.2000 0.1994 0.1647 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.18654933 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407855.28375899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80211850 PAW double counting = 61964.20800437 -60343.87321714 entropy T*S EENTRO = 0.00111893 eigenvalues EBANDS = -2455.30183080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58187203 eV energy without entropy = -416.58299096 energy(sigma->0) = -416.58224501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) :-0.4937746E-01 (-0.5366537E-03) number of electron 674.0000008 magnetization 2.1339412 augmentation part 200.2089166 magnetization 1.7806161 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.063733 electrons x Angstroem Tr[quadrupol] -14261.413877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -4.112727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82643E-01 rms(broyden)= 0.82641E-01 rms(prec ) = 0.88827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 22.6121 2.9183 2.9183 1.7571 1.5863 1.5863 0.9390 0.9390 0.8583 0.8583 0.7556 0.7556 0.6141 0.6141 0.5964 0.5964 0.3927 0.2768 0.2768 0.1261 0.3351 0.3103 0.2701 0.2445 0.2445 0.2000 0.1994 0.2177 0.1648 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53953711 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407843.42725493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72432567 PAW double counting = 61968.99676999 -60348.67350956 entropy T*S EENTRO = 0.00046379 eigenvalues EBANDS = -2467.47072535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63124949 eV energy without entropy = -416.63171329 energy(sigma->0) = -416.63140409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10991 total energy-change (2. order) :-0.6131140E-01 (-0.5304396E-03) number of electron 674.0000008 magnetization 1.5424029 augmentation part 200.2112838 magnetization 1.2620836 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.054617 electrons x Angstroem Tr[quadrupol] -14260.935925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -3.524475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79618E-01 rms(broyden)= 0.79616E-01 rms(prec ) = 0.84585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 23.0379 3.0056 3.0056 1.6971 1.6971 1.6098 0.9964 0.9964 1.0102 1.0102 0.7563 0.7563 0.6354 0.6354 0.6348 0.6348 0.4263 0.2768 0.2768 0.3523 0.1261 0.3105 0.2849 0.2578 0.2444 0.2444 0.2000 0.1994 0.1647 0.1670 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12782139 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407829.99171962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64193359 PAW double counting = 61976.35530869 -60356.02948376 entropy T*S EENTRO = -0.00071125 eigenvalues EBANDS = -2481.47485370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69256089 eV energy without entropy = -416.69184964 energy(sigma->0) = -416.69232381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.2678490E-01 (-0.6269009E-03) number of electron 674.0000008 magnetization 0.9077261 augmentation part 200.2158576 magnetization 0.7504826 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.043633 electrons x Angstroem Tr[quadrupol] -14260.326614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -2.685505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64616E-01 rms(broyden)= 0.64614E-01 rms(prec ) = 0.71062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 23.6105 2.9931 2.9931 1.9512 1.9512 1.6594 1.1046 1.1046 0.9812 0.9812 0.7610 0.7610 0.6463 0.6463 0.6727 0.6727 0.5518 0.3863 0.2768 0.2768 0.1261 0.3411 0.3091 0.2757 0.2493 0.2440 0.2440 0.2000 0.1994 0.1647 0.1664 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96682224 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407812.02242539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58015579 PAW double counting = 61983.63224017 -60363.29724613 entropy T*S EENTRO = -0.00071672 eigenvalues EBANDS = -2500.25731953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71934580 eV energy without entropy = -416.71862908 energy(sigma->0) = -416.71910689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.7910210E-01 (-0.3589808E-03) number of electron 674.0000008 magnetization 0.4197865 augmentation part 200.2259693 magnetization 0.3910562 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.030264 electrons x Angstroem Tr[quadrupol] -14259.961958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.772357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56106E-01 rms(broyden)= 0.56103E-01 rms(prec ) = 0.59478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 23.7869 3.3128 2.6469 2.6469 1.9806 1.9806 0.9728 0.9728 1.0540 1.0013 1.0013 0.7632 0.7632 0.6428 0.6428 0.6724 0.5878 0.4337 0.2768 0.2768 0.3673 0.1261 0.3327 0.3080 0.2718 0.2436 0.2436 0.2447 0.2000 0.1994 0.1647 0.1677 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87999896 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407799.45560544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46708795 PAW double counting = 61978.44064407 -60358.02012741 entropy T*S EENTRO = -0.00084696 eigenvalues EBANDS = -2513.78874284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79844789 eV energy without entropy = -416.79760094 energy(sigma->0) = -416.79816557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.7755891E-01 (-0.6279431E-03) number of electron 674.0000008 magnetization 0.2833126 augmentation part 200.2227782 magnetization 0.3297413 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.024378 electrons x Angstroem Tr[quadrupol] -14259.457041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.282190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44362E-01 rms(broyden)= 0.44360E-01 rms(prec ) = 0.47189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 23.8158 4.1058 2.7009 2.7009 2.0444 2.0444 1.1341 1.1341 1.1405 0.9439 0.9439 0.7616 0.7616 0.6394 0.6394 0.6058 0.6058 0.5871 0.4007 0.2768 0.2768 0.3576 0.1261 0.3187 0.3034 0.2709 0.2441 0.2431 0.2431 0.2000 0.1994 0.1676 0.1646 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37017608 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407784.35030427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39485395 PAW double counting = 61967.13049378 -60346.45588963 entropy T*S EENTRO = -0.00018846 eigenvalues EBANDS = -2529.64429203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87600680 eV energy without entropy = -416.87581834 energy(sigma->0) = -416.87594398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.6985901E-01 (-0.6137330E-03) number of electron 674.0000008 magnetization 0.1430118 augmentation part 200.2114591 magnetization 0.1932220 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.032209 electrons x Angstroem Tr[quadrupol] -14259.090185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.597979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46779E-01 rms(broyden)= 0.46778E-01 rms(prec ) = 0.52733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 23.9128 4.7757 2.6408 2.6408 2.0968 2.0968 1.2035 1.2035 1.1997 0.9521 0.9521 0.7607 0.7607 0.6434 0.6434 0.6518 0.6518 0.5809 0.4142 0.3650 0.2768 0.2768 0.1261 0.3291 0.3087 0.2722 0.2547 0.2435 0.2435 0.2430 0.2000 0.1994 0.1676 0.1646 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05437407 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407775.38333210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34926627 PAW double counting = 61966.09842838 -60345.27364985 entropy T*S EENTRO = 0.00003824 eigenvalues EBANDS = -2538.47013460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94586582 eV energy without entropy = -416.94590406 energy(sigma->0) = -416.94587856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11371 total energy-change (2. order) :-0.5016751E-01 (-0.3862025E-03) number of electron 674.0000008 magnetization -0.0099844 augmentation part 200.2042292 magnetization 0.0509336 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.043217 electrons x Angstroem Tr[quadrupol] -14258.894890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -2.015147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48782E-01 rms(broyden)= 0.48781E-01 rms(prec ) = 0.58566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4945 24.0319 5.3693 2.5008 2.5008 2.0709 2.0709 1.7234 1.1161 1.1161 0.9650 0.9650 0.7609 0.7609 0.6492 0.6492 0.6806 0.6806 0.5571 0.4361 0.4361 0.2768 0.2768 0.3630 0.1261 0.3220 0.3045 0.2719 0.2441 0.2441 0.2432 0.2000 0.1994 0.1913 0.1646 0.1676 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63718118 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407770.65202771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30849872 PAW double counting = 61967.10281567 -60346.21912532 entropy T*S EENTRO = 0.00020749 eigenvalues EBANDS = -2542.85272714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99603333 eV energy without entropy = -416.99624083 energy(sigma->0) = -416.99610250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.4901673E-01 (-0.2441985E-03) number of electron 674.0000008 magnetization -0.1047021 augmentation part 200.2029628 magnetization -0.0246973 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.052812 electrons x Angstroem Tr[quadrupol] -14258.818038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -2.304968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37851E-01 rms(broyden)= 0.37850E-01 rms(prec ) = 0.43798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 24.1544 6.6380 2.6750 2.6750 2.6492 1.8549 1.8549 0.9770 0.9770 0.9759 0.9759 0.7626 0.7626 0.8524 0.8524 0.6432 0.6432 0.6021 0.6021 0.4435 0.3700 0.2768 0.2768 0.1261 0.3323 0.3074 0.2828 0.2679 0.2442 0.2442 0.2419 0.2000 0.1994 0.1646 0.1677 0.1663 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.34733332 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.49573252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25380058 PAW double counting = 61968.12619060 -60347.24908440 entropy T*S EENTRO = 0.00051651 eigenvalues EBANDS = -2544.70721793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04505006 eV energy without entropy = -417.04556657 energy(sigma->0) = -417.04522223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11954 total energy-change (2. order) :-0.9481200E-01 (-0.4377353E-03) number of electron 674.0000008 magnetization -0.0396334 augmentation part 200.2065191 magnetization 0.0428682 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.067080 electrons x Angstroem Tr[quadrupol] -14258.790489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction -2.727585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29215E-01 rms(broyden)= 0.29214E-01 rms(prec ) = 0.31699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 24.1378 7.8640 2.7483 2.7483 2.7436 1.8916 1.8916 1.1166 1.1166 0.9598 0.9598 0.7622 0.7622 0.8000 0.8000 0.6426 0.6426 0.6350 0.5962 0.4948 0.3871 0.2768 0.2768 0.3620 0.1261 0.3226 0.3084 0.2730 0.2594 0.2439 0.2439 0.2424 0.2000 0.1994 0.1677 0.1660 0.1647 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.92466652 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407767.32748879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14427918 PAW double counting = 61971.74828002 -60350.96433747 entropy T*S EENTRO = 0.00039572 eigenvalues EBANDS = -2545.34480101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13986206 eV energy without entropy = -417.14025778 energy(sigma->0) = -417.13999396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) :-0.6715438E-01 (-0.2756533E-03) number of electron 674.0000008 magnetization -0.0384280 augmentation part 200.2083086 magnetization 0.0160393 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.077412 electrons x Angstroem Tr[quadrupol] -14258.733733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction -3.147694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18208E-01 rms(broyden)= 0.18207E-01 rms(prec ) = 0.19373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5376 24.1533 8.1982 2.9331 2.9331 2.5379 1.9264 1.9264 1.1985 1.1985 0.9529 0.9529 0.7616 0.7616 0.8120 0.7201 0.7201 0.6467 0.6467 0.6034 0.6034 0.4347 0.3821 0.2768 0.2768 0.1261 0.3473 0.3174 0.3044 0.2720 0.2496 0.2444 0.2444 0.2405 0.1994 0.2000 0.1676 0.1661 0.1646 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50451429 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407766.05354984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06720814 PAW double counting = 61976.02248740 -60355.33783817 entropy T*S EENTRO = 0.00025502 eigenvalues EBANDS = -2546.08923704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20701643 eV energy without entropy = -417.20727145 energy(sigma->0) = -417.20710144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.3364707E-01 (-0.1193028E-03) number of electron 674.0000008 magnetization -0.0943326 augmentation part 200.2107366 magnetization -0.0473746 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.086432 electrons x Angstroem Tr[quadrupol] -14258.716431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction -3.256574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14918E-01 rms(broyden)= 0.14918E-01 rms(prec ) = 0.18115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 24.1845 8.6624 3.1403 3.1403 2.3314 2.0041 2.0041 1.2590 1.2590 0.9616 0.9616 0.9601 0.7618 0.7618 0.7893 0.7893 0.6464 0.6464 0.6048 0.6048 0.4615 0.4615 0.3689 0.2768 0.2768 0.1261 0.3353 0.3120 0.3026 0.2706 0.2000 0.1994 0.2487 0.2438 0.2438 0.2398 0.1676 0.1661 0.1646 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39559047 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407765.26583601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02624006 PAW double counting = 61975.22077523 -60354.58099266 entropy T*S EENTRO = 0.00000609 eigenvalues EBANDS = -2546.71559044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24066350 eV energy without entropy = -417.24066959 energy(sigma->0) = -417.24066553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.4730263E-01 (-0.1675142E-03) number of electron 674.0000008 magnetization -0.0764943 augmentation part 200.2125487 magnetization -0.0281151 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.095138 electrons x Angstroem Tr[quadrupol] -14258.719167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction -3.584620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11323E-01 rms(broyden)= 0.11322E-01 rms(prec ) = 0.12052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5712 24.1247 10.1804 3.1768 3.1768 2.1629 2.1629 1.8037 1.8037 1.1230 1.1230 0.9685 0.9685 0.8867 0.8867 0.7617 0.7617 0.6449 0.6449 0.7144 0.6354 0.5853 0.4699 0.3869 0.2768 0.2768 0.3606 0.1261 0.3252 0.3076 0.2876 0.2705 0.2000 0.1994 0.2466 0.2438 0.2438 0.2395 0.1676 0.1661 0.1646 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06749819 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407765.24292647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97408890 PAW double counting = 61970.45295313 -60349.82234958 entropy T*S EENTRO = -0.00011774 eigenvalues EBANDS = -2546.39625634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28796613 eV energy without entropy = -417.28784839 energy(sigma->0) = -417.28792689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) :-0.4356570E-01 (-0.9843972E-04) number of electron 674.0000008 magnetization -0.0404100 augmentation part 200.2100998 magnetization -0.0049163 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.103187 electrons x Angstroem Tr[quadrupol] -14258.735412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction -3.580004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91827E-02 rms(broyden)= 0.91824E-02 rms(prec ) = 0.99529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5730 24.0842 11.0580 3.2198 3.2198 2.2340 2.2340 1.8398 1.8398 0.9712 0.9712 1.0344 1.0344 0.9618 0.9618 0.7617 0.7617 0.8569 0.6450 0.6450 0.6582 0.5723 0.4691 0.4160 0.1261 0.3774 0.2768 0.2768 0.3470 0.3187 0.3083 0.2000 0.1994 0.2806 0.2699 0.2457 0.2440 0.2440 0.2393 0.1676 0.1661 0.1646 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.07206767 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407765.66420016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93978191 PAW double counting = 61967.10954352 -60346.44436500 entropy T*S EENTRO = -0.00009778 eigenvalues EBANDS = -2546.02340577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33153184 eV energy without entropy = -417.33143405 energy(sigma->0) = -417.33149924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.1718198E-01 (-0.2584532E-04) number of electron 674.0000008 magnetization -0.0448139 augmentation part 200.2085081 magnetization -0.0216266 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.107033 electrons x Angstroem Tr[quadrupol] -14258.724330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000335 eV added-field ion interaction -3.713436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50839E-02 rms(broyden)= 0.50837E-02 rms(prec ) = 0.53984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5712 24.1278 11.4075 3.3992 3.3992 2.2643 2.2643 1.7221 1.7221 1.4232 1.0818 1.0818 0.9706 0.9706 0.7617 0.7617 0.8196 0.7673 0.7673 0.6454 0.6454 0.5434 0.5434 0.4990 0.4040 0.1261 0.2768 0.2768 0.3637 0.3316 0.3131 0.3045 0.2000 0.1994 0.2748 0.2684 0.2459 0.2438 0.2438 0.2393 0.1676 0.1661 0.1646 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93861240 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407765.77085837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92915261 PAW double counting = 61966.77782042 -60346.09444119 entropy T*S EENTRO = -0.00005968 eigenvalues EBANDS = -2545.80808378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34871381 eV energy without entropy = -417.34865413 energy(sigma->0) = -417.34869392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8821 total energy-change (2. order) :-0.5795656E-02 (-0.8741591E-05) number of electron 674.0000008 magnetization -0.0460268 augmentation part 200.2088271 magnetization -0.0249487 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.109895 electrons x Angstroem Tr[quadrupol] -14258.738683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction -3.484862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40157E-02 rms(broyden)= 0.40155E-02 rms(prec ) = 0.45539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 24.1270 11.5450 3.4727 3.4727 2.3196 2.3196 1.7256 1.7256 1.5672 1.0986 1.0986 0.9660 0.9660 0.7617 0.7617 0.8767 0.7569 0.7569 0.6461 0.6461 0.5659 0.5659 0.5405 0.4605 0.3897 0.1261 0.2768 0.2768 0.3593 0.3288 0.3093 0.3005 0.2000 0.1994 0.2726 0.2661 0.2458 0.2437 0.2437 0.2392 0.1676 0.1661 0.1646 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16716785 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407765.84774839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92430599 PAW double counting = 61966.63203608 -60345.94399120 entropy T*S EENTRO = -0.00004169 eigenvalues EBANDS = -2545.96538187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35450947 eV energy without entropy = -417.35446778 energy(sigma->0) = -417.35449557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8138 total energy-change (2. order) :-0.1847183E-02 (-0.3980813E-05) number of electron 674.0000008 magnetization -0.0263431 augmentation part 200.2091259 magnetization -0.0072214 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.112017 electrons x Angstroem Tr[quadrupol] -14258.766362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -3.217928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31515E-02 rms(broyden)= 0.31513E-02 rms(prec ) = 0.32887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 24.1218 11.6202 2.8832 2.8832 2.2169 2.2169 1.5354 1.5354 0.9708 0.9708 1.1096 0.9727 0.9045 0.9045 0.6429 0.6429 0.5335 0.5335 0.5963 0.4825 0.4077 0.3596 0.3422 0.3202 0.1520 0.1636 0.1661 0.1661 0.1688 0.1931 0.3031 0.1995 0.2777 0.2777 0.2712 0.2643 0.2401 0.2401 0.2494 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.43408838 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407766.25426167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92385806 PAW double counting = 61966.27404402 -60345.58090495 entropy T*S EENTRO = -0.00000586 eigenvalues EBANDS = -2545.83231840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35635665 eV energy without entropy = -417.35635079 energy(sigma->0) = -417.35635470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7445 total energy-change (2. order) :-0.8504026E-03 (-0.2518772E-05) number of electron 674.0000008 magnetization -0.0177379 augmentation part 200.2091998 magnetization -0.0048070 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.114471 electrons x Angstroem Tr[quadrupol] -14258.562269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -7.386904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22680E-02 rms(broyden)= 0.22678E-02 rms(prec ) = 0.24062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 24.1181 11.7819 2.9739 2.9739 2.2226 2.2226 1.6925 1.6925 1.1632 1.1632 0.9754 0.9754 0.9103 0.9103 0.6994 0.5818 0.5818 0.6312 0.6312 0.5120 0.4257 0.3811 0.3567 0.1419 0.3307 0.1636 0.1661 0.1661 0.1672 0.1934 0.3078 0.3078 0.1995 0.2820 0.2716 0.2716 0.2530 0.2494 0.2410 0.2410 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.26509614 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407766.65406227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92569851 PAW double counting = 61966.23578932 -60345.53714925 entropy T*S EENTRO = 0.00001052 eigenvalues EBANDS = -2541.27173379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35720705 eV energy without entropy = -417.35721757 energy(sigma->0) = -417.35721056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7032 total energy-change (2. order) :-0.4053639E-03 (-0.1457960E-05) number of electron 674.0000008 magnetization -0.0112185 augmentation part 200.2092804 magnetization -0.0014235 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.117578 electrons x Angstroem Tr[quadrupol] -14258.479271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -9.341429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16852E-02 rms(broyden)= 0.16850E-02 rms(prec ) = 0.20129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 24.1172 11.8995 3.2158 2.9501 2.2023 2.2023 1.8607 1.8607 1.2416 0.9741 0.9741 1.1207 0.9485 0.9485 0.8329 0.5955 0.5955 0.5991 0.5991 0.5620 0.4371 0.4071 0.3652 0.3515 0.1445 0.1636 0.1661 0.1661 0.1673 0.3285 0.1934 0.1995 0.3089 0.3003 0.2806 0.2806 0.2693 0.2494 0.2414 0.2414 0.2467 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.31054963 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407767.08332622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92643062 PAW double counting = 61966.56140359 -60345.86520913 entropy T*S EENTRO = -0.00000198 eigenvalues EBANDS = -2538.88660269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35761242 eV energy without entropy = -417.35761044 energy(sigma->0) = -417.35761176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6910 total energy-change (2. order) :-0.2970396E-03 (-0.9942388E-06) number of electron 674.0000008 magnetization -0.0069985 augmentation part 200.2092310 magnetization 0.0002059 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.119245 electrons x Angstroem Tr[quadrupol] -14258.450246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -10.185385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10532E-02 rms(broyden)= 0.10529E-02 rms(prec ) = 0.11067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 24.1184 11.9383 3.3417 2.9902 2.1539 2.1539 1.9764 1.9764 1.2044 1.2044 0.9789 0.9789 0.9632 0.9632 0.9741 0.5879 0.5879 0.6219 0.6219 0.5894 0.5322 0.4306 0.3954 0.3565 0.3476 0.1491 0.1636 0.1662 0.1662 0.1672 0.1930 0.3275 0.1995 0.3022 0.3022 0.2808 0.2808 0.2686 0.2496 0.2415 0.2415 0.2464 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.46658211 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407767.47058786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92739205 PAW double counting = 61966.71634267 -60346.02107533 entropy T*S EENTRO = -0.00000006 eigenvalues EBANDS = -2537.65570682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35790946 eV energy without entropy = -417.35790940 energy(sigma->0) = -417.35790944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6265 total energy-change (2. order) :-0.1742670E-03 (-0.4972756E-06) number of electron 674.0000008 magnetization -0.0054876 augmentation part 200.2090398 magnetization -0.0000081 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.119892 electrons x Angstroem Tr[quadrupol] -14258.435500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -10.598436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10061E-02 rms(broyden)= 0.10058E-02 rms(prec ) = 0.11421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 24.1189 11.9438 3.2228 3.2228 2.1168 2.1168 2.2661 1.8870 1.3271 1.3271 0.9891 0.9891 1.0408 0.9298 0.9298 0.6624 0.6624 0.5694 0.5694 0.5895 0.5895 0.4418 0.4177 0.3780 0.3549 0.1544 0.1636 0.1666 0.1666 0.1669 0.1913 0.3309 0.1995 0.3178 0.3006 0.3006 0.2771 0.2761 0.2666 0.2500 0.2416 0.2416 0.2462 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.05352672 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407767.71303888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92831027 PAW double counting = 61966.70380229 -60346.00705880 entropy T*S EENTRO = -0.00000494 eigenvalues EBANDS = -2537.00276415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35808373 eV energy without entropy = -417.35807878 energy(sigma->0) = -417.35808208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5123 total energy-change (2. order) :-0.2243011E-03 (-0.1800141E-06) number of electron 674.0000008 magnetization -0.0016278 augmentation part 200.2088762 magnetization 0.0029653 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.120307 electrons x Angstroem Tr[quadrupol] -14258.417859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction -10.994020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77987E-03 rms(broyden)= 0.77949E-03 rms(prec ) = 0.88709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 17.5793 11.9931 4.0743 2.4048 2.1076 2.1076 1.5115 1.5115 1.3338 0.8640 0.8640 0.9586 0.9586 0.7908 0.6226 0.6226 0.5892 0.5892 0.5219 0.0822 0.4048 0.4048 0.3859 0.3653 0.1678 0.1636 0.1649 0.1657 0.1993 0.3329 0.3175 0.3037 0.2886 0.2769 0.2688 0.2572 0.2383 0.2383 0.2469 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.65794025 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407767.88051788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92891794 PAW double counting = 61966.64249458 -60345.94403473 entropy T*S EENTRO = -0.00000062 eigenvalues EBANDS = -2536.44225134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35830803 eV energy without entropy = -417.35830741 energy(sigma->0) = -417.35830782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5086 total energy-change (2. order) :-0.7748479E-04 (-0.1392132E-06) number of electron 674.0000008 magnetization -0.0018165 augmentation part 200.2088128 magnetization 0.0014347 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.120638 electrons x Angstroem Tr[quadrupol] -14258.437635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -10.664363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67528E-03 rms(broyden)= 0.67484E-03 rms(prec ) = 0.78226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 17.7254 11.9855 4.2753 2.5141 2.1774 2.1774 1.4926 1.4926 1.5910 0.9279 0.9279 0.9800 0.9800 0.7164 0.7164 0.6327 0.6161 0.6161 0.0820 0.5110 0.4347 0.3936 0.3936 0.3884 0.1677 0.1636 0.1657 0.1650 0.3422 0.3327 0.1993 0.3103 0.3040 0.2833 0.2747 0.2677 0.2572 0.2384 0.2384 0.2469 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98759394 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.06614097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92928421 PAW double counting = 61966.61842965 -60345.92091679 entropy T*S EENTRO = -0.00000479 eigenvalues EBANDS = -2536.58577452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35838551 eV energy without entropy = -417.35838072 energy(sigma->0) = -417.35838391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4312 total energy-change (2. order) :-0.4146279E-03 (-0.9813068E-07) number of electron 674.0000008 magnetization 0.0017886 augmentation part 200.2088404 magnetization 0.0044308 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.120899 electrons x Angstroem Tr[quadrupol] -14258.453088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -10.326703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45955E-03 rms(broyden)= 0.45891E-03 rms(prec ) = 0.48241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 17.7711 11.9869 4.6832 2.6786 2.1989 2.1989 1.8186 1.5919 1.5919 1.0006 1.0006 0.8355 0.8355 0.8709 0.8709 0.6340 0.6340 0.6485 0.5786 0.0819 0.5098 0.4079 0.3914 0.3914 0.3698 0.1677 0.1636 0.1657 0.1650 0.3342 0.1993 0.3228 0.3051 0.2968 0.2795 0.2707 0.2593 0.2593 0.2365 0.2386 0.2447 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.32525225 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.20030828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92920382 PAW double counting = 61966.60619903 -60345.90956774 entropy T*S EENTRO = -0.00000513 eigenvalues EBANDS = -2536.78871786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35880014 eV energy without entropy = -417.35879501 energy(sigma->0) = -417.35879843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4982 total energy-change (2. order) :-0.3940866E-03 (-0.1407837E-06) number of electron 674.0000008 magnetization 0.0029341 augmentation part 200.2087995 magnetization 0.0040141 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.121113 electrons x Angstroem Tr[quadrupol] -14258.487381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -9.622281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32126E-03 rms(broyden)= 0.32035E-03 rms(prec ) = 0.33296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 17.7685 11.9930 5.2610 2.9851 2.1359 2.1359 2.1369 1.5878 1.5878 1.1685 0.8531 0.8531 0.9356 0.9356 0.8333 0.6725 0.6725 0.6228 0.5750 0.5492 0.0815 0.4487 0.4094 0.4094 0.3694 0.3664 0.1676 0.1636 0.1658 0.1650 0.1993 0.3330 0.3191 0.3046 0.2949 0.2775 0.2712 0.2612 0.2542 0.2364 0.2385 0.2445 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.02967258 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.37022349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92939144 PAW double counting = 61966.64089044 -60345.94503353 entropy T*S EENTRO = -0.00000198 eigenvalues EBANDS = -2537.32303346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35919423 eV energy without entropy = -417.35919225 energy(sigma->0) = -417.35919357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3984 total energy-change (2. order) :-0.3294274E-03 (-0.8623191E-07) number of electron 674.0000008 magnetization 0.0004949 augmentation part 200.2087476 magnetization 0.0007892 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.121224 electrons x Angstroem Tr[quadrupol] -14258.521278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction -8.907722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24177E-03 rms(broyden)= 0.24057E-03 rms(prec ) = 0.25418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 17.8309 11.9988 6.1128 3.4378 2.2035 2.1902 2.1902 1.4926 1.4926 1.2459 1.0290 0.9966 0.9966 0.8125 0.8125 0.8346 0.6542 0.6224 0.6224 0.6090 0.0824 0.4812 0.4022 0.3965 0.3965 0.3785 0.1676 0.1636 0.1658 0.1650 0.1993 0.3456 0.3327 0.3170 0.3045 0.2912 0.2778 0.2704 0.2591 0.2539 0.2363 0.2386 0.2445 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74423091 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.46971064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92935571 PAW double counting = 61966.62657357 -60345.93094771 entropy T*S EENTRO = -0.00000359 eigenvalues EBANDS = -2537.93816567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35952365 eV energy without entropy = -417.35952006 energy(sigma->0) = -417.35952246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4313 total energy-change (2. order) :-0.3015214E-03 (-0.1274166E-06) number of electron 674.0000008 magnetization -0.0015343 augmentation part 200.2087424 magnetization -0.0010237 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.121237 electrons x Angstroem Tr[quadrupol] -14258.535922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction -8.546931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21405E-03 rms(broyden)= 0.21270E-03 rms(prec ) = 0.23708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 12.6860 11.5435 6.2225 3.4870 2.1576 2.1576 1.6632 1.0852 1.0852 1.2197 1.0569 0.8922 0.8922 0.7643 0.7643 0.6698 0.6698 0.5392 0.5392 0.0655 0.4422 0.3964 0.3964 0.3494 0.1677 0.1632 0.1651 0.1658 0.3278 0.2201 0.3071 0.3071 0.2919 0.2792 0.2710 0.2625 0.2526 0.2461 0.2373 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.10502209 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.48856630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92904617 PAW double counting = 61966.56621018 -60345.87041316 entropy T*S EENTRO = -0.00000109 eigenvalues EBANDS = -2538.28026683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35982517 eV energy without entropy = -417.35982409 energy(sigma->0) = -417.35982481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3728 total energy-change (2. order) :-0.1631928E-03 (-0.8108560E-07) number of electron 674.0000008 magnetization -0.0004124 augmentation part 200.2087511 magnetization 0.0003798 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.121128 electrons x Angstroem Tr[quadrupol] -14258.533953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -8.539229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15324E-03 rms(broyden)= 0.15136E-03 rms(prec ) = 0.15847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 12.7674 11.4522 7.6291 3.5467 2.2114 2.2114 1.6609 1.4640 1.0816 1.0816 1.1066 0.9403 0.9403 0.7760 0.7760 0.6720 0.6720 0.6744 0.0597 0.5294 0.4711 0.4409 0.4048 0.3843 0.3511 0.1675 0.1632 0.1651 0.1658 0.3282 0.2202 0.3112 0.3000 0.2880 0.2778 0.2707 0.2613 0.2526 0.2461 0.2373 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11272518 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.48564608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92879921 PAW double counting = 61966.51375724 -60345.81773060 entropy T*S EENTRO = -0.00000231 eigenvalues EBANDS = -2538.29103478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35998837 eV energy without entropy = -417.35998606 energy(sigma->0) = -417.35998760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3856 total energy-change (2. order) :-0.9030013E-04 (-0.8279316E-07) number of electron 674.0000008 magnetization -0.0003717 augmentation part 200.2087439 magnetization -0.0000507 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.121108 electrons x Angstroem Tr[quadrupol] -14258.532943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -8.537877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16019E-03 rms(broyden)= 0.15838E-03 rms(prec ) = 0.20068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 12.9395 11.3302 8.1000 3.5695 2.2605 2.2605 1.7171 1.5962 1.0823 1.0823 1.1672 0.9554 0.9554 0.7866 0.7866 0.7553 0.6718 0.6718 0.5603 0.5603 0.0468 0.4419 0.4030 0.3860 0.3629 0.3520 0.1632 0.1672 0.1651 0.1658 0.3275 0.2190 0.3085 0.2948 0.2887 0.2749 0.2700 0.2616 0.2520 0.2459 0.2371 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11407715 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.51295397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92880942 PAW double counting = 61966.49947806 -60345.80331388 entropy T*S EENTRO = -0.00000253 eigenvalues EBANDS = -2538.26531668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36007867 eV energy without entropy = -417.36007614 energy(sigma->0) = -417.36007782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3569 total energy-change (2. order) :-0.5234263E-04 (-0.6825878E-07) number of electron 674.0000008 magnetization -0.0009964 augmentation part 200.2087475 magnetization -0.0007573 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.121043 electrons x Angstroem Tr[quadrupol] -14258.531943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -8.533298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13171E-03 rms(broyden)= 0.12952E-03 rms(prec ) = 0.17073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 13.2042 11.1901 8.7172 3.7274 2.2672 2.2672 1.8300 1.6198 1.0846 1.0846 1.1989 1.0488 0.9268 0.9268 0.7885 0.7885 0.6834 0.6834 0.6208 0.0488 0.5425 0.4469 0.4214 0.4022 0.3892 0.1632 0.1674 0.1651 0.1658 0.3539 0.3453 0.3262 0.2189 0.3059 0.2930 0.2855 0.2342 0.2399 0.2459 0.2521 0.2614 0.2693 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11865698 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.50739603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92872832 PAW double counting = 61966.49357843 -60345.79738303 entropy T*S EENTRO = -0.00000211 eigenvalues EBANDS = -2538.27545734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36013101 eV energy without entropy = -417.36012890 energy(sigma->0) = -417.36013031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3299 total energy-change (2. order) :-0.3276337E-04 (-0.4509236E-07) number of electron 674.0000008 magnetization -0.0011092 augmentation part 200.2087549 magnetization -0.0007277 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.120977 electrons x Angstroem Tr[quadrupol] -14258.530891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -8.528607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83320E-04 rms(broyden)= 0.79807E-04 rms(prec ) = 0.96594E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 13.2417 11.1266 9.0453 3.7939 2.4280 2.4280 1.9350 1.6666 1.3262 1.0865 1.0865 1.1485 0.9370 0.9370 0.7821 0.7821 0.6853 0.6853 0.6559 0.5722 0.5504 0.0546 0.4394 0.4022 0.3906 0.1630 0.1674 0.1649 0.1658 0.3627 0.3542 0.2086 0.3294 0.3182 0.2222 0.2979 0.2849 0.2794 0.2713 0.2617 0.2580 0.2390 0.2461 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12334799 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.48753537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92861994 PAW double counting = 61966.50008911 -60345.80391524 entropy T*S EENTRO = -0.00000321 eigenvalues EBANDS = -2538.29991077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36016377 eV energy without entropy = -417.36016057 energy(sigma->0) = -417.36016270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3053 total energy-change (2. order) :-0.1211874E-04 (-0.3577467E-07) number of electron 674.0000008 magnetization -0.0004843 augmentation part 200.2087575 magnetization -0.0001011 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.120941 electrons x Angstroem Tr[quadrupol] -14258.530236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -8.526062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61716E-04 rms(broyden)= 0.56886E-04 rms(prec ) = 0.61851E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 12.0317 8.7735 3.9583 2.5053 2.5053 2.2473 1.7078 1.4526 1.3195 1.3195 1.1493 1.1493 0.8593 0.8593 0.6563 0.6563 0.5950 0.5634 0.5634 0.0750 0.4359 0.4359 0.4005 0.1808 0.1723 0.1625 0.1673 0.1654 0.3671 0.3485 0.3320 0.3187 0.2991 0.2853 0.2795 0.2682 0.2577 0.2388 0.2456 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12589290 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.47298539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92855190 PAW double counting = 61966.51389855 -60345.81776939 entropy T*S EENTRO = -0.00000294 eigenvalues EBANDS = -2538.31690528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36017589 eV energy without entropy = -417.36017295 energy(sigma->0) = -417.36017491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2617 total energy-change (2. order) :-0.5101181E-05 (-0.1269241E-07) number of electron 674.0000008 magnetization -0.0004843 augmentation part 200.2087575 magnetization -0.0001011 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.120897 electrons x Angstroem Tr[quadrupol] -14258.658189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -5.997987 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65396853 Ewald energy TEWEN = 357865.72851046 -Hartree energ DENC = -407768.47404485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92857151 PAW double counting = 61966.53066534 -60345.83454143 entropy T*S EENTRO = -0.00000333 eigenvalues EBANDS = -2540.84394052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36018099 eV energy without entropy = -417.36017766 energy(sigma->0) = -417.36017988 -------------------------------------------------------------------------------------------------------- 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 -73.8632 2 -73.8620 3 -73.8601 4 -73.8587 5 -73.8488 6 -73.8388 7 -73.8463 8 -73.8564 9 -73.8625 10 -73.8569 11 -73.8662 12 -73.8419 13 -73.8623 14 -73.8612 15 -73.8650 16 -73.8583 17 -74.3804 18 -74.3843 19 -74.3689 20 -74.3511 21 -74.3776 22 -74.3704 23 -74.3628 24 -74.3811 25 -74.3480 26 -74.3677 27 -74.3593 28 -74.3686 29 -74.3887 30 -74.3780 31 -74.3706 32 -74.3510 33 -74.3522 34 -74.3346 35 -74.3584 36 -74.3638 37 -74.3600 38 -74.3555 39 -74.3607 40 -74.3609 41 -74.3403 42 -74.3456 43 -74.3409 44 -74.3398 45 -74.3340 46 -74.3579 47 -74.3886 48 -74.3532 49 -73.8075 50 -73.8478 51 -73.8075 52 -73.8601 53 -74.1832 54 -73.8283 55 -73.8316 56 -73.8554 57 -73.8607 58 -73.8450 59 -73.8458 60 -73.8495 61 -73.8618 62 -73.8430 63 -73.8266 64 -73.8619 65 -39.7417 66 -39.5836 67 -38.9626 68 -40.5797 69 -76.7781 70 -76.7962 71 -76.8734 72 -76.3036 73 -95.2274 E-fermi : -0.1863 XC(G=0): -5.1067 alpha+bet : -5.3927 Fermi energy: -0.1863466530 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3794 1.00000 3 -20.9244 1.00000 4 -20.7291 1.00000 5 -12.6469 1.00000 6 -9.8083 1.00000 7 -9.6796 1.00000 8 -9.3275 1.00000 9 -8.4485 1.00000 10 -7.9710 1.00000 11 -7.9695 1.00000 12 -7.9678 1.00000 13 -7.9665 1.00000 14 -7.9603 1.00000 15 -7.9597 1.00000 16 -7.5979 1.00000 17 -7.3120 1.00000 18 -7.2694 1.00000 19 -7.2549 1.00000 20 -7.0406 1.00000 21 -7.0339 1.00000 22 -7.0309 1.00000 23 -6.9181 1.00000 24 -6.8910 1.00000 25 -6.8905 1.00000 26 -6.8877 1.00000 27 -6.8782 1.00000 28 -6.8763 1.00000 29 -6.8737 1.00000 30 -6.8722 1.00000 31 -6.8653 1.00000 32 -6.4585 1.00000 33 -6.4292 1.00000 34 -6.4279 1.00000 35 -6.3671 1.00000 36 -6.1323 1.00000 37 -6.1287 1.00000 38 -6.1256 1.00000 39 -6.1249 1.00000 40 -6.1242 1.00000 41 -6.1213 1.00000 42 -6.1203 1.00000 43 -6.1194 1.00000 44 -6.1184 1.00000 45 -6.1168 1.00000 46 -6.1147 1.00000 47 -6.1131 1.00000 48 -6.1104 1.00000 49 -6.1092 1.00000 50 -6.0887 1.00000 51 -6.0262 1.00000 52 -6.0242 1.00000 53 -6.0142 1.00000 54 -5.9705 1.00000 55 -5.9680 1.00000 56 -5.9618 1.00000 57 -5.9603 1.00000 58 -5.9568 1.00000 59 -5.9550 1.00000 60 -5.8140 1.00000 61 -5.7707 1.00000 62 -5.7648 1.00000 63 -5.7579 1.00000 64 -5.7550 1.00000 65 -5.7472 1.00000 66 -5.6584 1.00000 67 -5.6443 1.00000 68 -5.6400 1.00000 69 -5.6374 1.00000 70 -5.6342 1.00000 71 -5.6334 1.00000 72 -5.5736 1.00000 73 -5.3113 1.00000 74 -5.2897 1.00000 75 -5.2879 1.00000 76 -5.2871 1.00000 77 -5.2841 1.00000 78 -5.2788 1.00000 79 -5.2121 1.00000 80 -5.2020 1.00000 81 -5.1879 1.00000 82 -5.1464 1.00000 83 -5.1366 1.00000 84 -5.1326 1.00000 85 -5.1312 1.00000 86 -5.1293 1.00000 87 -5.1258 1.00000 88 -5.0936 1.00000 89 -5.0928 1.00000 90 -5.0888 1.00000 91 -5.0853 1.00000 92 -5.0806 1.00000 93 -5.0769 1.00000 94 -4.9982 1.00000 95 -4.7703 1.00000 96 -4.6878 1.00000 97 -4.6816 1.00000 98 -4.6786 1.00000 99 -4.6739 1.00000 100 -4.6716 1.00000 101 -4.6390 1.00000 102 -4.6276 1.00000 103 -4.6229 1.00000 104 -4.6223 1.00000 105 -4.6198 1.00000 106 -4.6175 1.00000 107 -4.6163 1.00000 108 -4.6147 1.00000 109 -4.6134 1.00000 110 -4.6118 1.00000 111 -4.6096 1.00000 112 -4.6023 1.00000 113 -4.5495 1.00000 114 -4.4806 1.00000 115 -4.4798 1.00000 116 -4.4770 1.00000 117 -4.4751 1.00000 118 -4.4734 1.00000 119 -4.3422 1.00000 120 -4.2672 1.00000 121 -4.2011 1.00000 122 -4.1936 1.00000 123 -4.1875 1.00000 124 -4.1861 1.00000 125 -4.1848 1.00000 126 -4.1828 1.00000 127 -4.1754 1.00000 128 -4.1688 1.00000 129 -4.1057 1.00000 130 -4.0982 1.00000 131 -4.0851 1.00000 132 -4.0598 1.00000 133 -4.0458 1.00000 134 -4.0370 1.00000 135 -4.0291 1.00000 136 -4.0269 1.00000 137 -4.0236 1.00000 138 -4.0165 1.00000 139 -3.9841 1.00000 140 -3.8845 1.00000 141 -3.8832 1.00000 142 -3.8780 1.00000 143 -3.8743 1.00000 144 -3.8700 1.00000 145 -3.8658 1.00000 146 -3.8641 1.00000 147 -3.8604 1.00000 148 -3.8366 1.00000 149 -3.7525 1.00000 150 -3.7507 1.00000 151 -3.6542 1.00000 152 -3.6501 1.00000 153 -3.6493 1.00000 154 -3.6457 1.00000 155 -3.6398 1.00000 156 -3.6194 1.00000 157 -3.5672 1.00000 158 -3.5618 1.00000 159 -3.5570 1.00000 160 -3.5389 1.00000 161 -3.4097 1.00000 162 -3.4020 1.00000 163 -3.3980 1.00000 164 -3.3961 1.00000 165 -3.3909 1.00000 166 -3.3839 1.00000 167 -3.3069 1.00000 168 -3.3005 1.00000 169 -3.2983 1.00000 170 -3.2942 1.00000 171 -3.2861 1.00000 172 -3.2806 1.00000 173 -3.2798 1.00000 174 -3.2700 1.00000 175 -3.2291 1.00000 176 -3.2202 1.00000 177 -3.2171 1.00000 178 -3.2104 1.00000 179 -3.2089 1.00000 180 -3.2076 1.00000 181 -3.2043 1.00000 182 -3.2019 1.00000 183 -3.2006 1.00000 184 -3.1981 1.00000 185 -3.1957 1.00000 186 -3.1941 1.00000 187 -3.1913 1.00000 188 -3.1909 1.00000 189 -3.1895 1.00000 190 -3.1858 1.00000 191 -3.1805 1.00000 192 -3.1791 1.00000 193 -3.1734 1.00000 194 -3.1708 1.00000 195 -3.0817 1.00000 196 -3.0699 1.00000 197 -3.0609 1.00000 198 -3.0553 1.00000 199 -3.0518 1.00000 200 -3.0448 1.00000 201 -3.0301 1.00000 202 -3.0061 1.00000 203 -2.9961 1.00000 204 -2.9920 1.00000 205 -2.9904 1.00000 206 -2.9680 1.00000 207 -2.9522 1.00000 208 -2.9120 1.00000 209 -2.9055 1.00000 210 -2.9023 1.00000 211 -2.8910 1.00000 212 -2.8785 1.00000 213 -2.8715 1.00000 214 -2.8656 1.00000 215 -2.8431 1.00000 216 -2.7715 1.00000 217 -2.6000 1.00000 218 -2.5000 1.00000 219 -2.4963 1.00000 220 -2.4936 1.00000 221 -2.4905 1.00000 222 -2.4877 1.00000 223 -2.4839 1.00000 224 -2.4479 1.00000 225 -2.4226 1.00000 226 -2.4208 1.00000 227 -2.4178 1.00000 228 -2.4138 1.00000 229 -2.4105 1.00000 230 -2.4094 1.00000 231 -2.3784 1.00000 232 -2.3776 1.00000 233 -2.3681 1.00000 234 -2.3059 1.00000 235 -2.2944 1.00000 236 -2.2718 1.00000 237 -2.2284 1.00000 238 -2.2279 1.00000 239 -2.2187 1.00000 240 -2.2175 1.00000 241 -2.2147 1.00000 242 -2.2082 1.00000 243 -2.1337 1.00000 244 -2.1231 1.00000 245 -2.1203 1.00000 246 -2.1163 1.00000 247 -2.0861 1.00000 248 -2.0176 1.00000 249 -1.8536 1.00000 250 -1.8459 1.00000 251 -1.8437 1.00000 252 -1.8252 1.00000 253 -1.8241 1.00000 254 -1.8221 1.00000 255 -1.7853 1.00000 256 -1.7670 1.00000 257 -1.7593 1.00000 258 -1.7557 1.00000 259 -1.7467 1.00000 260 -1.7382 1.00000 261 -1.7362 1.00000 262 -1.7332 1.00000 263 -1.7101 1.00000 264 -1.7086 1.00000 265 -1.7067 1.00000 266 -1.7027 1.00000 267 -1.6991 1.00000 268 -1.6981 1.00000 269 -1.5557 1.00000 270 -1.5471 1.00000 271 -1.5432 1.00000 272 -1.5277 1.00000 273 -1.5179 1.00000 274 -1.5144 1.00000 275 -1.4911 1.00000 276 -1.4667 1.00000 277 -1.4637 1.00000 278 -1.4604 1.00000 279 -1.4443 1.00000 280 -1.4319 1.00000 281 -1.4127 1.00000 282 -1.4094 1.00000 283 -1.4068 1.00000 284 -1.4009 1.00000 285 -1.3953 1.00000 286 -1.3909 1.00000 287 -1.3837 1.00000 288 -1.2675 1.00000 289 -1.2617 1.00000 290 -1.2524 1.00000 291 -1.2474 1.00000 292 -1.2462 1.00000 293 -1.2435 1.00000 294 -1.2146 1.00000 295 -1.1485 1.00000 296 -1.1451 1.00000 297 -1.1355 1.00000 298 -0.9732 1.00000 299 -0.9436 1.00000 300 -0.9185 1.00000 301 -0.7530 1.00000 302 -0.7489 1.00000 303 -0.7285 1.00000 304 -0.7249 1.00000 305 -0.7225 1.00000 306 -0.7160 1.00000 307 -0.6712 1.00000 308 -0.6679 1.00000 309 -0.6082 1.00000 310 -0.5473 1.00000 311 -0.5287 1.00000 312 -0.5241 1.00000 313 -0.5212 1.00000 314 -0.5103 1.00000 315 -0.4540 1.00000 316 -0.4125 1.00000 317 -0.4087 1.00000 318 -0.3490 1.00002 319 -0.3250 1.00031 320 -0.3207 1.00048 321 -0.3177 1.00065 322 -0.2207 0.95505 323 -0.2054 0.79760 324 -0.1649 0.17129 325 -0.1634 0.15333 326 -0.1560 0.07650 327 -0.1485 0.02201 328 -0.1461 0.00873 329 -0.1447 0.00221 330 -0.1433 -0.00421 331 -0.1408 -0.01337 332 -0.1367 -0.02439 333 -0.1359 -0.02610 334 -0.1329 -0.03090 335 -0.1138 -0.02976 336 -0.0963 -0.01442 337 -0.0937 -0.01251 338 -0.0897 -0.00984 339 0.0455 -0.00000 340 0.0608 -0.00000 341 0.0824 -0.00000 342 0.0860 -0.00000 343 0.0870 -0.00000 344 0.0873 -0.00000 345 0.0892 -0.00000 346 0.0951 -0.00000 347 0.1057 -0.00000 348 0.1071 -0.00000 349 0.1130 -0.00000 350 0.1161 -0.00000 351 0.1183 -0.00000 352 0.1196 -0.00000 353 0.2592 -0.00000 354 0.3826 -0.00000 355 0.3829 -0.00000 356 0.3921 -0.00000 357 0.4103 -0.00000 358 0.4107 -0.00000 359 0.4198 -0.00000 360 0.5614 -0.00000 361 0.7351 -0.00000 362 0.7630 -0.00000 363 0.8154 -0.00000 364 1.8681 0.00000 365 1.8708 0.00000 366 1.8724 0.00000 367 1.8742 0.00000 368 1.8747 0.00000 369 1.8751 0.00000 370 2.0732 0.00000 371 2.1317 0.00000 372 2.1922 0.00000 373 2.1989 0.00000 374 2.2038 0.00000 375 2.2108 0.00000 376 2.2151 0.00000 377 2.2266 0.00000 378 2.3322 0.00000 379 2.3913 0.00000 380 2.3955 0.00000 381 2.4036 0.00000 382 2.4090 0.00000 383 2.4150 0.00000 384 2.4772 0.00000 385 2.5406 0.00000 386 2.5452 0.00000 387 2.5798 0.00000 388 2.8802 0.00000 389 2.8882 0.00000 390 2.8920 0.00000 391 3.2811 0.00000 392 3.4883 0.00000 393 3.5145 0.00000 394 3.5235 0.00000 395 3.5426 0.00000 396 3.5699 0.00000 397 3.7158 0.00000 398 4.3259 0.00000 399 4.4299 0.00000 400 4.5057 0.00000 401 4.5355 0.00000 402 4.5512 0.00000 403 4.5755 0.00000 404 4.8635 0.00000 405 5.0133 0.00000 406 5.2442 0.00000 407 5.2831 0.00000 408 5.3507 0.00000 409 5.3755 0.00000 410 5.4077 0.00000 411 5.4537 0.00000 412 5.4751 0.00000 413 5.5667 0.00000 414 5.7171 0.00000 415 5.8058 0.00000 416 5.8579 0.00000 417 5.8744 0.00000 418 5.9011 0.00000 419 5.9354 0.00000 420 6.0155 0.00000 421 6.1350 0.00000 422 6.3164 0.00000 423 6.3776 0.00000 424 6.3901 0.00000 425 6.4584 0.00000 426 6.4627 0.00000 427 6.4823 0.00000 428 6.4892 0.00000 429 6.5554 0.00000 430 6.6429 0.00000 431 6.7364 0.00000 432 6.8099 0.00000 433 6.8349 0.00000 434 6.8605 0.00000 435 6.8745 0.00000 436 6.9307 0.00000 437 7.0526 0.00000 438 7.1302 0.00000 439 7.1797 0.00000 440 7.1877 0.00000 441 7.2272 0.00000 442 7.2667 0.00000 443 7.2962 0.00000 444 7.3476 0.00000 445 7.3759 0.00000 446 7.4156 0.00000 447 7.4434 0.00000 448 7.4675 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3793 1.00000 3 -20.9243 1.00000 4 -20.7290 1.00000 5 -12.6469 1.00000 6 -9.6847 1.00000 7 -9.5598 1.00000 8 -9.3271 1.00000 9 -8.8822 1.00000 10 -8.2739 1.00000 11 -8.2700 1.00000 12 -8.2098 1.00000 13 -7.6246 1.00000 14 -7.5342 1.00000 15 -7.3834 1.00000 16 -7.3796 1.00000 17 -7.2623 1.00000 18 -7.2389 1.00000 19 -7.0764 1.00000 20 -7.0512 1.00000 21 -7.0445 1.00000 22 -7.0385 1.00000 23 -7.0301 1.00000 24 -6.8680 1.00000 25 -6.8631 1.00000 26 -6.8076 1.00000 27 -6.7091 1.00000 28 -6.7040 1.00000 29 -6.6735 1.00000 30 -6.6433 1.00000 31 -6.6406 1.00000 32 -6.5630 1.00000 33 -6.5365 1.00000 34 -6.5074 1.00000 35 -6.4489 1.00000 36 -6.4246 1.00000 37 -6.4174 1.00000 38 -6.3569 1.00000 39 -6.3084 1.00000 40 -6.3041 1.00000 41 -6.2941 1.00000 42 -6.2791 1.00000 43 -6.2664 1.00000 44 -6.1718 1.00000 45 -6.1669 1.00000 46 -6.1478 1.00000 47 -6.1031 1.00000 48 -6.0598 1.00000 49 -6.0506 1.00000 50 -5.9946 1.00000 51 -5.9920 1.00000 52 -5.9688 1.00000 53 -5.9629 1.00000 54 -5.9459 1.00000 55 -5.9426 1.00000 56 -5.9254 1.00000 57 -5.9086 1.00000 58 -5.9009 1.00000 59 -5.8969 1.00000 60 -5.8933 1.00000 61 -5.8903 1.00000 62 -5.8876 1.00000 63 -5.8730 1.00000 64 -5.8112 1.00000 65 -5.8072 1.00000 66 -5.7490 1.00000 67 -5.7305 1.00000 68 -5.7009 1.00000 69 -5.6627 1.00000 70 -5.6343 1.00000 71 -5.5980 1.00000 72 -5.5561 1.00000 73 -5.5489 1.00000 74 -5.5453 1.00000 75 -5.5190 1.00000 76 -5.4759 1.00000 77 -5.4719 1.00000 78 -5.3530 1.00000 79 -5.3481 1.00000 80 -5.2467 1.00000 81 -5.2381 1.00000 82 -5.1932 1.00000 83 -5.1770 1.00000 84 -5.1387 1.00000 85 -5.1251 1.00000 86 -5.1196 1.00000 87 -5.0498 1.00000 88 -5.0226 1.00000 89 -5.0156 1.00000 90 -5.0059 1.00000 91 -4.9895 1.00000 92 -4.9637 1.00000 93 -4.9513 1.00000 94 -4.9316 1.00000 95 -4.9274 1.00000 96 -4.8912 1.00000 97 -4.8482 1.00000 98 -4.8331 1.00000 99 -4.7920 1.00000 100 -4.7718 1.00000 101 -4.7333 1.00000 102 -4.7283 1.00000 103 -4.7138 1.00000 104 -4.6950 1.00000 105 -4.6880 1.00000 106 -4.6660 1.00000 107 -4.6545 1.00000 108 -4.5970 1.00000 109 -4.5684 1.00000 110 -4.5528 1.00000 111 -4.5392 1.00000 112 -4.5228 1.00000 113 -4.5049 1.00000 114 -4.4820 1.00000 115 -4.4517 1.00000 116 -4.4258 1.00000 117 -4.3761 1.00000 118 -4.3132 1.00000 119 -4.3116 1.00000 120 -4.3032 1.00000 121 -4.2722 1.00000 122 -4.2598 1.00000 123 -4.2336 1.00000 124 -4.1877 1.00000 125 -4.1436 1.00000 126 -4.1117 1.00000 127 -4.1051 1.00000 128 -4.1003 1.00000 129 -4.0918 1.00000 130 -4.0711 1.00000 131 -4.0400 1.00000 132 -4.0079 1.00000 133 -4.0002 1.00000 134 -3.9980 1.00000 135 -3.9879 1.00000 136 -3.9829 1.00000 137 -3.9407 1.00000 138 -3.9302 1.00000 139 -3.9247 1.00000 140 -3.9073 1.00000 141 -3.8973 1.00000 142 -3.8761 1.00000 143 -3.8687 1.00000 144 -3.8419 1.00000 145 -3.8118 1.00000 146 -3.8019 1.00000 147 -3.7175 1.00000 148 -3.7067 1.00000 149 -3.6992 1.00000 150 -3.6934 1.00000 151 -3.6840 1.00000 152 -3.6795 1.00000 153 -3.6581 1.00000 154 -3.6193 1.00000 155 -3.6134 1.00000 156 -3.5918 1.00000 157 -3.5695 1.00000 158 -3.5643 1.00000 159 -3.5521 1.00000 160 -3.5444 1.00000 161 -3.5304 1.00000 162 -3.5031 1.00000 163 -3.4971 1.00000 164 -3.4916 1.00000 165 -3.4815 1.00000 166 -3.4727 1.00000 167 -3.4679 1.00000 168 -3.4437 1.00000 169 -3.4338 1.00000 170 -3.4299 1.00000 171 -3.3801 1.00000 172 -3.3741 1.00000 173 -3.3540 1.00000 174 -3.3458 1.00000 175 -3.3421 1.00000 176 -3.3309 1.00000 177 -3.3168 1.00000 178 -3.3109 1.00000 179 -3.2970 1.00000 180 -3.2909 1.00000 181 -3.2837 1.00000 182 -3.2309 1.00000 183 -3.2227 1.00000 184 -3.2000 1.00000 185 -3.1847 1.00000 186 -3.1788 1.00000 187 -3.1694 1.00000 188 -3.1602 1.00000 189 -3.1489 1.00000 190 -3.1385 1.00000 191 -3.1343 1.00000 192 -3.1315 1.00000 193 -3.1246 1.00000 194 -3.1072 1.00000 195 -3.1041 1.00000 196 -3.0940 1.00000 197 -3.0823 1.00000 198 -3.0461 1.00000 199 -3.0283 1.00000 200 -2.9506 1.00000 201 -2.9271 1.00000 202 -2.9166 1.00000 203 -2.8667 1.00000 204 -2.8446 1.00000 205 -2.8372 1.00000 206 -2.8196 1.00000 207 -2.8184 1.00000 208 -2.8029 1.00000 209 -2.7263 1.00000 210 -2.7156 1.00000 211 -2.7057 1.00000 212 -2.7020 1.00000 213 -2.6991 1.00000 214 -2.6625 1.00000 215 -2.5536 1.00000 216 -2.5419 1.00000 217 -2.5395 1.00000 218 -2.5340 1.00000 219 -2.5213 1.00000 220 -2.4964 1.00000 221 -2.4350 1.00000 222 -2.3848 1.00000 223 -2.3683 1.00000 224 -2.3644 1.00000 225 -2.3621 1.00000 226 -2.3596 1.00000 227 -2.3556 1.00000 228 -2.3503 1.00000 229 -2.3467 1.00000 230 -2.3427 1.00000 231 -2.3373 1.00000 232 -2.3142 1.00000 233 -2.3014 1.00000 234 -2.2774 1.00000 235 -2.2602 1.00000 236 -2.2570 1.00000 237 -2.2317 1.00000 238 -2.1664 1.00000 239 -2.1631 1.00000 240 -2.1558 1.00000 241 -2.1546 1.00000 242 -2.1076 1.00000 243 -2.0918 1.00000 244 -2.0660 1.00000 245 -2.0218 1.00000 246 -1.9848 1.00000 247 -1.9576 1.00000 248 -1.9493 1.00000 249 -1.9200 1.00000 250 -1.9088 1.00000 251 -1.8856 1.00000 252 -1.8809 1.00000 253 -1.7960 1.00000 254 -1.7922 1.00000 255 -1.7778 1.00000 256 -1.7595 1.00000 257 -1.7048 1.00000 258 -1.7001 1.00000 259 -1.6089 1.00000 260 -1.5911 1.00000 261 -1.5870 1.00000 262 -1.5722 1.00000 263 -1.5689 1.00000 264 -1.5519 1.00000 265 -1.5499 1.00000 266 -1.5079 1.00000 267 -1.5002 1.00000 268 -1.4202 1.00000 269 -1.4013 1.00000 270 -1.3917 1.00000 271 -1.3856 1.00000 272 -1.3786 1.00000 273 -1.3672 1.00000 274 -1.3332 1.00000 275 -1.3251 1.00000 276 -1.3072 1.00000 277 -1.2999 1.00000 278 -1.2946 1.00000 279 -1.2880 1.00000 280 -1.2825 1.00000 281 -1.2617 1.00000 282 -1.2541 1.00000 283 -1.2452 1.00000 284 -1.2185 1.00000 285 -1.1979 1.00000 286 -1.1851 1.00000 287 -1.1697 1.00000 288 -1.1405 1.00000 289 -1.1224 1.00000 290 -1.0955 1.00000 291 -1.0924 1.00000 292 -1.0446 1.00000 293 -1.0354 1.00000 294 -1.0304 1.00000 295 -1.0285 1.00000 296 -1.0118 1.00000 297 -0.9763 1.00000 298 -0.8706 1.00000 299 -0.8616 1.00000 300 -0.8301 1.00000 301 -0.8217 1.00000 302 -0.8079 1.00000 303 -0.8023 1.00000 304 -0.7810 1.00000 305 -0.7594 1.00000 306 -0.7373 1.00000 307 -0.7029 1.00000 308 -0.6934 1.00000 309 -0.6764 1.00000 310 -0.6373 1.00000 311 -0.6229 1.00000 312 -0.6210 1.00000 313 -0.6043 1.00000 314 -0.5727 1.00000 315 -0.5565 1.00000 316 -0.5525 1.00000 317 -0.5157 1.00000 318 -0.5052 1.00000 319 -0.4936 1.00000 320 -0.4856 1.00000 321 -0.4440 1.00000 322 -0.4328 1.00000 323 -0.4061 1.00000 324 -0.3942 1.00000 325 -0.3757 1.00000 326 -0.3710 1.00000 327 -0.3675 1.00000 328 -0.3614 1.00000 329 -0.3539 1.00001 330 -0.3273 1.00025 331 -0.3217 1.00044 332 -0.3122 1.00107 333 -0.3091 1.00141 334 -0.2979 1.00352 335 -0.2887 1.00687 336 -0.2447 1.03489 337 -0.2034 0.77100 338 -0.1830 0.44281 339 -0.1753 0.31817 340 -0.1618 0.13439 341 -0.1232 -0.03525 342 -0.1179 -0.03284 343 -0.1111 -0.02742 344 -0.1074 -0.02406 345 -0.1030 -0.02004 346 -0.0962 -0.01435 347 -0.0792 -0.00490 348 -0.0760 -0.00389 349 0.0474 -0.00000 350 0.0770 -0.00000 351 0.0862 -0.00000 352 0.1147 -0.00000 353 0.1243 -0.00000 354 0.1427 -0.00000 355 0.1523 -0.00000 356 0.1588 -0.00000 357 0.3726 -0.00000 358 0.4631 -0.00000 359 0.4818 -0.00000 360 0.4841 -0.00000 361 0.5881 -0.00000 362 0.6336 -0.00000 363 0.6583 -0.00000 364 0.6659 -0.00000 365 0.7644 -0.00000 366 1.3038 0.00000 367 1.4124 0.00000 368 1.4196 0.00000 369 1.5184 0.00000 370 1.5917 0.00000 371 1.6931 0.00000 372 1.7309 0.00000 373 1.7883 0.00000 374 1.7898 0.00000 375 1.8966 0.00000 376 2.0034 0.00000 377 2.1119 0.00000 378 2.1237 0.00000 379 2.2890 0.00000 380 2.3016 0.00000 381 2.7291 0.00000 382 2.7817 0.00000 383 2.8008 0.00000 384 2.8439 0.00000 385 2.9948 0.00000 386 3.0690 0.00000 387 3.3124 0.00000 388 3.3338 0.00000 389 3.3440 0.00000 390 3.3909 0.00000 391 3.5093 0.00000 392 3.8028 0.00000 393 3.8491 0.00000 394 3.9931 0.00000 395 4.0279 0.00000 396 4.0905 0.00000 397 4.1160 0.00000 398 4.1615 0.00000 399 4.2590 0.00000 400 4.2767 0.00000 401 4.7621 0.00000 402 5.0292 0.00000 403 5.0641 0.00000 404 5.0811 0.00000 405 5.2097 0.00000 406 5.2714 0.00000 407 5.3616 0.00000 408 5.4207 0.00000 409 5.4392 0.00000 410 5.4847 0.00000 411 5.5491 0.00000 412 5.5886 0.00000 413 5.7418 0.00000 414 5.7816 0.00000 415 5.8222 0.00000 416 5.8789 0.00000 417 5.8999 0.00000 418 5.9452 0.00000 419 5.9815 0.00000 420 5.9976 0.00000 421 6.0003 0.00000 422 6.0140 0.00000 423 6.0422 0.00000 424 6.0839 0.00000 425 6.0997 0.00000 426 6.1278 0.00000 427 6.2504 0.00000 428 6.3627 0.00000 429 6.4292 0.00000 430 6.4654 0.00000 431 6.4995 0.00000 432 6.6053 0.00000 433 6.6668 0.00000 434 6.7408 0.00000 435 6.7683 0.00000 436 6.7782 0.00000 437 6.8310 0.00000 438 6.8364 0.00000 439 6.8627 0.00000 440 6.8907 0.00000 441 6.9515 0.00000 442 6.9839 0.00000 443 7.0201 0.00000 444 7.0300 0.00000 445 7.0975 0.00000 446 7.1804 0.00000 447 7.2325 0.00000 448 7.2945 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3794 1.00000 3 -20.9243 1.00000 4 -20.7290 1.00000 5 -12.6469 1.00000 6 -9.6848 1.00000 7 -9.5597 1.00000 8 -9.3273 1.00000 9 -8.8819 1.00000 10 -8.2740 1.00000 11 -8.2704 1.00000 12 -8.2097 1.00000 13 -7.6271 1.00000 14 -7.5275 1.00000 15 -7.3837 1.00000 16 -7.3802 1.00000 17 -7.2571 1.00000 18 -7.2480 1.00000 19 -7.0756 1.00000 20 -7.0540 1.00000 21 -7.0481 1.00000 22 -7.0388 1.00000 23 -7.0260 1.00000 24 -6.8667 1.00000 25 -6.8621 1.00000 26 -6.8082 1.00000 27 -6.7073 1.00000 28 -6.7042 1.00000 29 -6.6724 1.00000 30 -6.6424 1.00000 31 -6.6398 1.00000 32 -6.5675 1.00000 33 -6.5351 1.00000 34 -6.5056 1.00000 35 -6.4451 1.00000 36 -6.4229 1.00000 37 -6.4194 1.00000 38 -6.3519 1.00000 39 -6.3159 1.00000 40 -6.3035 1.00000 41 -6.2929 1.00000 42 -6.2778 1.00000 43 -6.2640 1.00000 44 -6.1686 1.00000 45 -6.1638 1.00000 46 -6.1492 1.00000 47 -6.1138 1.00000 48 -6.0601 1.00000 49 -6.0563 1.00000 50 -5.9966 1.00000 51 -5.9942 1.00000 52 -5.9684 1.00000 53 -5.9644 1.00000 54 -5.9472 1.00000 55 -5.9373 1.00000 56 -5.9223 1.00000 57 -5.9136 1.00000 58 -5.9052 1.00000 59 -5.8980 1.00000 60 -5.8957 1.00000 61 -5.8895 1.00000 62 -5.8875 1.00000 63 -5.8845 1.00000 64 -5.8107 1.00000 65 -5.8033 1.00000 66 -5.7450 1.00000 67 -5.7313 1.00000 68 -5.6932 1.00000 69 -5.6636 1.00000 70 -5.6353 1.00000 71 -5.5914 1.00000 72 -5.5556 1.00000 73 -5.5523 1.00000 74 -5.5458 1.00000 75 -5.5142 1.00000 76 -5.4741 1.00000 77 -5.4722 1.00000 78 -5.3541 1.00000 79 -5.3514 1.00000 80 -5.2392 1.00000 81 -5.2365 1.00000 82 -5.1842 1.00000 83 -5.1783 1.00000 84 -5.1389 1.00000 85 -5.1349 1.00000 86 -5.1144 1.00000 87 -5.0427 1.00000 88 -5.0318 1.00000 89 -5.0176 1.00000 90 -5.0020 1.00000 91 -4.9814 1.00000 92 -4.9645 1.00000 93 -4.9526 1.00000 94 -4.9383 1.00000 95 -4.9269 1.00000 96 -4.8978 1.00000 97 -4.8409 1.00000 98 -4.8315 1.00000 99 -4.7885 1.00000 100 -4.7698 1.00000 101 -4.7422 1.00000 102 -4.7290 1.00000 103 -4.7167 1.00000 104 -4.6946 1.00000 105 -4.6873 1.00000 106 -4.6662 1.00000 107 -4.6518 1.00000 108 -4.5915 1.00000 109 -4.5693 1.00000 110 -4.5513 1.00000 111 -4.5407 1.00000 112 -4.5220 1.00000 113 -4.5043 1.00000 114 -4.4906 1.00000 115 -4.4512 1.00000 116 -4.4300 1.00000 117 -4.3879 1.00000 118 -4.3254 1.00000 119 -4.3093 1.00000 120 -4.3037 1.00000 121 -4.2739 1.00000 122 -4.2596 1.00000 123 -4.1961 1.00000 124 -4.1857 1.00000 125 -4.1589 1.00000 126 -4.1108 1.00000 127 -4.1057 1.00000 128 -4.1014 1.00000 129 -4.0926 1.00000 130 -4.0661 1.00000 131 -4.0496 1.00000 132 -4.0106 1.00000 133 -4.0002 1.00000 134 -3.9990 1.00000 135 -3.9895 1.00000 136 -3.9765 1.00000 137 -3.9463 1.00000 138 -3.9370 1.00000 139 -3.9256 1.00000 140 -3.9016 1.00000 141 -3.8933 1.00000 142 -3.8743 1.00000 143 -3.8692 1.00000 144 -3.8380 1.00000 145 -3.8104 1.00000 146 -3.8023 1.00000 147 -3.7192 1.00000 148 -3.7088 1.00000 149 -3.6990 1.00000 150 -3.6948 1.00000 151 -3.6837 1.00000 152 -3.6803 1.00000 153 -3.6580 1.00000 154 -3.6210 1.00000 155 -3.6127 1.00000 156 -3.5903 1.00000 157 -3.5686 1.00000 158 -3.5640 1.00000 159 -3.5582 1.00000 160 -3.5430 1.00000 161 -3.5260 1.00000 162 -3.5010 1.00000 163 -3.4935 1.00000 164 -3.4876 1.00000 165 -3.4822 1.00000 166 -3.4717 1.00000 167 -3.4660 1.00000 168 -3.4408 1.00000 169 -3.4322 1.00000 170 -3.4204 1.00000 171 -3.3786 1.00000 172 -3.3743 1.00000 173 -3.3529 1.00000 174 -3.3447 1.00000 175 -3.3391 1.00000 176 -3.3320 1.00000 177 -3.3112 1.00000 178 -3.3061 1.00000 179 -3.2964 1.00000 180 -3.2886 1.00000 181 -3.2854 1.00000 182 -3.2351 1.00000 183 -3.2202 1.00000 184 -3.2006 1.00000 185 -3.1856 1.00000 186 -3.1798 1.00000 187 -3.1696 1.00000 188 -3.1592 1.00000 189 -3.1512 1.00000 190 -3.1428 1.00000 191 -3.1369 1.00000 192 -3.1324 1.00000 193 -3.1279 1.00000 194 -3.1125 1.00000 195 -3.1065 1.00000 196 -3.0916 1.00000 197 -3.0813 1.00000 198 -3.0499 1.00000 199 -3.0296 1.00000 200 -2.9511 1.00000 201 -2.9253 1.00000 202 -2.9149 1.00000 203 -2.8677 1.00000 204 -2.8414 1.00000 205 -2.8386 1.00000 206 -2.8217 1.00000 207 -2.8183 1.00000 208 -2.8031 1.00000 209 -2.7446 1.00000 210 -2.7203 1.00000 211 -2.7078 1.00000 212 -2.7037 1.00000 213 -2.6865 1.00000 214 -2.6484 1.00000 215 -2.5523 1.00000 216 -2.5439 1.00000 217 -2.5420 1.00000 218 -2.5381 1.00000 219 -2.5315 1.00000 220 -2.4899 1.00000 221 -2.4384 1.00000 222 -2.3773 1.00000 223 -2.3756 1.00000 224 -2.3674 1.00000 225 -2.3635 1.00000 226 -2.3607 1.00000 227 -2.3549 1.00000 228 -2.3448 1.00000 229 -2.3416 1.00000 230 -2.3401 1.00000 231 -2.3321 1.00000 232 -2.3209 1.00000 233 -2.2998 1.00000 234 -2.2718 1.00000 235 -2.2688 1.00000 236 -2.2565 1.00000 237 -2.2445 1.00000 238 -2.1649 1.00000 239 -2.1622 1.00000 240 -2.1565 1.00000 241 -2.1501 1.00000 242 -2.1112 1.00000 243 -2.0893 1.00000 244 -2.0767 1.00000 245 -2.0038 1.00000 246 -1.9819 1.00000 247 -1.9582 1.00000 248 -1.9511 1.00000 249 -1.9228 1.00000 250 -1.9079 1.00000 251 -1.8876 1.00000 252 -1.8835 1.00000 253 -1.7970 1.00000 254 -1.7937 1.00000 255 -1.7741 1.00000 256 -1.7678 1.00000 257 -1.7039 1.00000 258 -1.7004 1.00000 259 -1.6112 1.00000 260 -1.5912 1.00000 261 -1.5838 1.00000 262 -1.5684 1.00000 263 -1.5667 1.00000 264 -1.5522 1.00000 265 -1.5499 1.00000 266 -1.5062 1.00000 267 -1.4959 1.00000 268 -1.4144 1.00000 269 -1.4110 1.00000 270 -1.3908 1.00000 271 -1.3875 1.00000 272 -1.3804 1.00000 273 -1.3647 1.00000 274 -1.3332 1.00000 275 -1.3302 1.00000 276 -1.3033 1.00000 277 -1.2984 1.00000 278 -1.2934 1.00000 279 -1.2889 1.00000 280 -1.2827 1.00000 281 -1.2601 1.00000 282 -1.2536 1.00000 283 -1.2425 1.00000 284 -1.2189 1.00000 285 -1.1952 1.00000 286 -1.1836 1.00000 287 -1.1725 1.00000 288 -1.1427 1.00000 289 -1.1279 1.00000 290 -1.0955 1.00000 291 -1.0932 1.00000 292 -1.0473 1.00000 293 -1.0381 1.00000 294 -1.0305 1.00000 295 -1.0232 1.00000 296 -1.0124 1.00000 297 -0.9745 1.00000 298 -0.8700 1.00000 299 -0.8609 1.00000 300 -0.8354 1.00000 301 -0.8217 1.00000 302 -0.8100 1.00000 303 -0.8015 1.00000 304 -0.7645 1.00000 305 -0.7587 1.00000 306 -0.7448 1.00000 307 -0.7038 1.00000 308 -0.6929 1.00000 309 -0.6753 1.00000 310 -0.6348 1.00000 311 -0.6259 1.00000 312 -0.6215 1.00000 313 -0.5994 1.00000 314 -0.5718 1.00000 315 -0.5575 1.00000 316 -0.5534 1.00000 317 -0.5191 1.00000 318 -0.4994 1.00000 319 -0.4969 1.00000 320 -0.4820 1.00000 321 -0.4428 1.00000 322 -0.4307 1.00000 323 -0.4088 1.00000 324 -0.3924 1.00000 325 -0.3761 1.00000 326 -0.3738 1.00000 327 -0.3666 1.00000 328 -0.3619 1.00000 329 -0.3506 1.00002 330 -0.3289 1.00021 331 -0.3213 1.00045 332 -0.3123 1.00106 333 -0.3107 1.00122 334 -0.3020 1.00256 335 -0.2916 1.00562 336 -0.2500 1.03513 337 -0.2071 0.82033 338 -0.1862 0.49770 339 -0.1768 0.34183 340 -0.1626 0.14393 341 -0.1223 -0.03500 342 -0.1169 -0.03217 343 -0.1132 -0.02926 344 -0.1094 -0.02585 345 -0.1039 -0.02081 346 -0.0989 -0.01647 347 -0.0784 -0.00464 348 -0.0767 -0.00409 349 0.0503 -0.00000 350 0.0778 -0.00000 351 0.0871 -0.00000 352 0.1158 -0.00000 353 0.1302 -0.00000 354 0.1439 -0.00000 355 0.1530 -0.00000 356 0.1619 -0.00000 357 0.3679 -0.00000 358 0.4670 -0.00000 359 0.4823 -0.00000 360 0.4841 -0.00000 361 0.5874 -0.00000 362 0.6286 -0.00000 363 0.6578 -0.00000 364 0.6697 -0.00000 365 0.7684 -0.00000 366 1.3093 0.00000 367 1.4122 0.00000 368 1.4212 0.00000 369 1.5143 0.00000 370 1.5961 0.00000 371 1.6920 0.00000 372 1.7453 0.00000 373 1.7888 0.00000 374 1.7892 0.00000 375 1.9004 0.00000 376 1.9886 0.00000 377 2.1110 0.00000 378 2.1199 0.00000 379 2.2875 0.00000 380 2.3000 0.00000 381 2.7326 0.00000 382 2.7813 0.00000 383 2.8028 0.00000 384 2.8232 0.00000 385 3.0079 0.00000 386 3.1148 0.00000 387 3.2669 0.00000 388 3.3351 0.00000 389 3.3372 0.00000 390 3.3945 0.00000 391 3.5202 0.00000 392 3.7804 0.00000 393 3.8811 0.00000 394 3.9925 0.00000 395 4.0197 0.00000 396 4.0786 0.00000 397 4.1116 0.00000 398 4.1455 0.00000 399 4.2524 0.00000 400 4.2899 0.00000 401 4.8225 0.00000 402 4.9717 0.00000 403 5.0641 0.00000 404 5.0711 0.00000 405 5.1973 0.00000 406 5.3050 0.00000 407 5.3854 0.00000 408 5.4199 0.00000 409 5.4446 0.00000 410 5.4922 0.00000 411 5.5191 0.00000 412 5.6009 0.00000 413 5.7185 0.00000 414 5.7575 0.00000 415 5.7930 0.00000 416 5.8872 0.00000 417 5.9080 0.00000 418 5.9522 0.00000 419 5.9735 0.00000 420 5.9811 0.00000 421 6.0045 0.00000 422 6.0110 0.00000 423 6.0168 0.00000 424 6.0410 0.00000 425 6.1242 0.00000 426 6.2118 0.00000 427 6.2617 0.00000 428 6.4023 0.00000 429 6.4334 0.00000 430 6.4571 0.00000 431 6.5537 0.00000 432 6.6102 0.00000 433 6.6545 0.00000 434 6.6902 0.00000 435 6.7552 0.00000 436 6.7890 0.00000 437 6.8147 0.00000 438 6.8579 0.00000 439 6.8848 0.00000 440 6.9267 0.00000 441 6.9517 0.00000 442 6.9683 0.00000 443 6.9890 0.00000 444 7.0166 0.00000 445 7.0688 0.00000 446 7.1742 0.00000 447 7.2113 0.00000 448 7.2772 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3792 1.00000 3 -20.9244 1.00000 4 -20.7290 1.00000 5 -12.6469 1.00000 6 -9.6858 1.00000 7 -9.5590 1.00000 8 -9.3268 1.00000 9 -8.8825 1.00000 10 -8.2723 1.00000 11 -8.2707 1.00000 12 -8.2103 1.00000 13 -7.6377 1.00000 14 -7.5136 1.00000 15 -7.3816 1.00000 16 -7.3787 1.00000 17 -7.2623 1.00000 18 -7.2463 1.00000 19 -7.0741 1.00000 20 -7.0556 1.00000 21 -7.0482 1.00000 22 -7.0426 1.00000 23 -7.0318 1.00000 24 -6.8680 1.00000 25 -6.8608 1.00000 26 -6.8062 1.00000 27 -6.7086 1.00000 28 -6.7060 1.00000 29 -6.6700 1.00000 30 -6.6414 1.00000 31 -6.6389 1.00000 32 -6.5615 1.00000 33 -6.5386 1.00000 34 -6.5029 1.00000 35 -6.4494 1.00000 36 -6.4229 1.00000 37 -6.4146 1.00000 38 -6.3634 1.00000 39 -6.3133 1.00000 40 -6.3043 1.00000 41 -6.2970 1.00000 42 -6.2816 1.00000 43 -6.2620 1.00000 44 -6.1718 1.00000 45 -6.1665 1.00000 46 -6.1512 1.00000 47 -6.1123 1.00000 48 -6.0569 1.00000 49 -6.0499 1.00000 50 -5.9932 1.00000 51 -5.9884 1.00000 52 -5.9676 1.00000 53 -5.9611 1.00000 54 -5.9444 1.00000 55 -5.9382 1.00000 56 -5.9261 1.00000 57 -5.9173 1.00000 58 -5.9019 1.00000 59 -5.8980 1.00000 60 -5.8912 1.00000 61 -5.8878 1.00000 62 -5.8865 1.00000 63 -5.8818 1.00000 64 -5.8098 1.00000 65 -5.8033 1.00000 66 -5.7418 1.00000 67 -5.7317 1.00000 68 -5.6887 1.00000 69 -5.6659 1.00000 70 -5.6338 1.00000 71 -5.5937 1.00000 72 -5.5550 1.00000 73 -5.5506 1.00000 74 -5.5451 1.00000 75 -5.5187 1.00000 76 -5.4787 1.00000 77 -5.4738 1.00000 78 -5.3514 1.00000 79 -5.3483 1.00000 80 -5.2462 1.00000 81 -5.2378 1.00000 82 -5.1889 1.00000 83 -5.1775 1.00000 84 -5.1377 1.00000 85 -5.1331 1.00000 86 -5.1157 1.00000 87 -5.0359 1.00000 88 -5.0236 1.00000 89 -5.0163 1.00000 90 -5.0064 1.00000 91 -4.9924 1.00000 92 -4.9691 1.00000 93 -4.9534 1.00000 94 -4.9309 1.00000 95 -4.9221 1.00000 96 -4.9029 1.00000 97 -4.8387 1.00000 98 -4.8358 1.00000 99 -4.7866 1.00000 100 -4.7740 1.00000 101 -4.7538 1.00000 102 -4.7280 1.00000 103 -4.7119 1.00000 104 -4.6903 1.00000 105 -4.6881 1.00000 106 -4.6731 1.00000 107 -4.6557 1.00000 108 -4.5827 1.00000 109 -4.5672 1.00000 110 -4.5527 1.00000 111 -4.5396 1.00000 112 -4.5122 1.00000 113 -4.5070 1.00000 114 -4.4867 1.00000 115 -4.4526 1.00000 116 -4.4321 1.00000 117 -4.3947 1.00000 118 -4.3343 1.00000 119 -4.3126 1.00000 120 -4.3047 1.00000 121 -4.2693 1.00000 122 -4.2514 1.00000 123 -4.1908 1.00000 124 -4.1795 1.00000 125 -4.1616 1.00000 126 -4.1166 1.00000 127 -4.1008 1.00000 128 -4.0964 1.00000 129 -4.0894 1.00000 130 -4.0714 1.00000 131 -4.0559 1.00000 132 -4.0001 1.00000 133 -3.9956 1.00000 134 -3.9928 1.00000 135 -3.9847 1.00000 136 -3.9690 1.00000 137 -3.9395 1.00000 138 -3.9380 1.00000 139 -3.9258 1.00000 140 -3.9105 1.00000 141 -3.9014 1.00000 142 -3.8829 1.00000 143 -3.8714 1.00000 144 -3.8270 1.00000 145 -3.8159 1.00000 146 -3.8072 1.00000 147 -3.7144 1.00000 148 -3.7084 1.00000 149 -3.6956 1.00000 150 -3.6917 1.00000 151 -3.6860 1.00000 152 -3.6833 1.00000 153 -3.6565 1.00000 154 -3.6151 1.00000 155 -3.6118 1.00000 156 -3.5911 1.00000 157 -3.5751 1.00000 158 -3.5704 1.00000 159 -3.5512 1.00000 160 -3.5428 1.00000 161 -3.5348 1.00000 162 -3.5082 1.00000 163 -3.4962 1.00000 164 -3.4905 1.00000 165 -3.4858 1.00000 166 -3.4789 1.00000 167 -3.4708 1.00000 168 -3.4515 1.00000 169 -3.4454 1.00000 170 -3.4330 1.00000 171 -3.3819 1.00000 172 -3.3778 1.00000 173 -3.3575 1.00000 174 -3.3518 1.00000 175 -3.3433 1.00000 176 -3.3363 1.00000 177 -3.3210 1.00000 178 -3.3152 1.00000 179 -3.3011 1.00000 180 -3.2911 1.00000 181 -3.2875 1.00000 182 -3.2300 1.00000 183 -3.2209 1.00000 184 -3.2052 1.00000 185 -3.1833 1.00000 186 -3.1753 1.00000 187 -3.1689 1.00000 188 -3.1595 1.00000 189 -3.1397 1.00000 190 -3.1380 1.00000 191 -3.1350 1.00000 192 -3.1168 1.00000 193 -3.1090 1.00000 194 -3.1052 1.00000 195 -3.1011 1.00000 196 -3.0914 1.00000 197 -3.0729 1.00000 198 -3.0374 1.00000 199 -3.0275 1.00000 200 -2.9458 1.00000 201 -2.9259 1.00000 202 -2.9206 1.00000 203 -2.8549 1.00000 204 -2.8489 1.00000 205 -2.8364 1.00000 206 -2.8227 1.00000 207 -2.8170 1.00000 208 -2.8002 1.00000 209 -2.7320 1.00000 210 -2.7237 1.00000 211 -2.7104 1.00000 212 -2.7059 1.00000 213 -2.6938 1.00000 214 -2.6525 1.00000 215 -2.5555 1.00000 216 -2.5462 1.00000 217 -2.5409 1.00000 218 -2.5385 1.00000 219 -2.5242 1.00000 220 -2.4918 1.00000 221 -2.4450 1.00000 222 -2.3781 1.00000 223 -2.3760 1.00000 224 -2.3660 1.00000 225 -2.3615 1.00000 226 -2.3586 1.00000 227 -2.3555 1.00000 228 -2.3472 1.00000 229 -2.3454 1.00000 230 -2.3443 1.00000 231 -2.3335 1.00000 232 -2.3200 1.00000 233 -2.3021 1.00000 234 -2.2628 1.00000 235 -2.2618 1.00000 236 -2.2535 1.00000 237 -2.2418 1.00000 238 -2.1720 1.00000 239 -2.1634 1.00000 240 -2.1590 1.00000 241 -2.1464 1.00000 242 -2.1120 1.00000 243 -2.0865 1.00000 244 -2.0663 1.00000 245 -2.0142 1.00000 246 -1.9864 1.00000 247 -1.9571 1.00000 248 -1.9529 1.00000 249 -1.9069 1.00000 250 -1.9033 1.00000 251 -1.8972 1.00000 252 -1.8772 1.00000 253 -1.7962 1.00000 254 -1.7919 1.00000 255 -1.7762 1.00000 256 -1.7623 1.00000 257 -1.7021 1.00000 258 -1.6989 1.00000 259 -1.6075 1.00000 260 -1.5990 1.00000 261 -1.5918 1.00000 262 -1.5739 1.00000 263 -1.5669 1.00000 264 -1.5522 1.00000 265 -1.5463 1.00000 266 -1.5075 1.00000 267 -1.4943 1.00000 268 -1.4151 1.00000 269 -1.4054 1.00000 270 -1.3946 1.00000 271 -1.3847 1.00000 272 -1.3801 1.00000 273 -1.3754 1.00000 274 -1.3302 1.00000 275 -1.3258 1.00000 276 -1.3109 1.00000 277 -1.3003 1.00000 278 -1.2950 1.00000 279 -1.2873 1.00000 280 -1.2830 1.00000 281 -1.2673 1.00000 282 -1.2485 1.00000 283 -1.2437 1.00000 284 -1.2186 1.00000 285 -1.1965 1.00000 286 -1.1825 1.00000 287 -1.1723 1.00000 288 -1.1406 1.00000 289 -1.1173 1.00000 290 -1.0962 1.00000 291 -1.0914 1.00000 292 -1.0448 1.00000 293 -1.0375 1.00000 294 -1.0298 1.00000 295 -1.0254 1.00000 296 -1.0124 1.00000 297 -0.9753 1.00000 298 -0.8707 1.00000 299 -0.8602 1.00000 300 -0.8329 1.00000 301 -0.8245 1.00000 302 -0.8119 1.00000 303 -0.8076 1.00000 304 -0.7803 1.00000 305 -0.7630 1.00000 306 -0.7380 1.00000 307 -0.7040 1.00000 308 -0.6925 1.00000 309 -0.6745 1.00000 310 -0.6439 1.00000 311 -0.6242 1.00000 312 -0.6216 1.00000 313 -0.5976 1.00000 314 -0.5727 1.00000 315 -0.5567 1.00000 316 -0.5514 1.00000 317 -0.5144 1.00000 318 -0.5030 1.00000 319 -0.4964 1.00000 320 -0.4849 1.00000 321 -0.4441 1.00000 322 -0.4324 1.00000 323 -0.4044 1.00000 324 -0.3979 1.00000 325 -0.3799 1.00000 326 -0.3763 1.00000 327 -0.3713 1.00000 328 -0.3591 1.00001 329 -0.3533 1.00001 330 -0.3277 1.00024 331 -0.3195 1.00054 332 -0.3123 1.00106 333 -0.3101 1.00129 334 -0.2904 1.00608 335 -0.2889 1.00677 336 -0.2369 1.02623 337 -0.1954 0.64990 338 -0.1789 0.37503 339 -0.1672 0.20040 340 -0.1583 0.09800 341 -0.1193 -0.03369 342 -0.1124 -0.02855 343 -0.1083 -0.02489 344 -0.1070 -0.02366 345 -0.1013 -0.01848 346 -0.0946 -0.01311 347 -0.0780 -0.00450 348 -0.0760 -0.00388 349 0.0536 -0.00000 350 0.0766 -0.00000 351 0.0820 -0.00000 352 0.1078 -0.00000 353 0.1240 -0.00000 354 0.1373 -0.00000 355 0.1518 -0.00000 356 0.1538 -0.00000 357 0.3734 -0.00000 358 0.4678 -0.00000 359 0.4808 -0.00000 360 0.4839 -0.00000 361 0.5710 -0.00000 362 0.6345 -0.00000 363 0.6546 -0.00000 364 0.6682 -0.00000 365 0.7741 -0.00000 366 1.3042 0.00000 367 1.4163 0.00000 368 1.4253 0.00000 369 1.5171 0.00000 370 1.5729 0.00000 371 1.6858 0.00000 372 1.7496 0.00000 373 1.7874 0.00000 374 1.7912 0.00000 375 1.8880 0.00000 376 2.0121 0.00000 377 2.1096 0.00000 378 2.1199 0.00000 379 2.2875 0.00000 380 2.3026 0.00000 381 2.7186 0.00000 382 2.7790 0.00000 383 2.8011 0.00000 384 2.8472 0.00000 385 3.0026 0.00000 386 3.0783 0.00000 387 3.3266 0.00000 388 3.3348 0.00000 389 3.3437 0.00000 390 3.3779 0.00000 391 3.4775 0.00000 392 3.8221 0.00000 393 3.8611 0.00000 394 3.9864 0.00000 395 4.0103 0.00000 396 4.0626 0.00000 397 4.1165 0.00000 398 4.1312 0.00000 399 4.2492 0.00000 400 4.2938 0.00000 401 4.8406 0.00000 402 4.9900 0.00000 403 5.0653 0.00000 404 5.0745 0.00000 405 5.2463 0.00000 406 5.2809 0.00000 407 5.3601 0.00000 408 5.3982 0.00000 409 5.4396 0.00000 410 5.4759 0.00000 411 5.5181 0.00000 412 5.6322 0.00000 413 5.7494 0.00000 414 5.7716 0.00000 415 5.8057 0.00000 416 5.8673 0.00000 417 5.9054 0.00000 418 5.9316 0.00000 419 5.9731 0.00000 420 5.9914 0.00000 421 6.0070 0.00000 422 6.0219 0.00000 423 6.0294 0.00000 424 6.0742 0.00000 425 6.1097 0.00000 426 6.1507 0.00000 427 6.2444 0.00000 428 6.3802 0.00000 429 6.4360 0.00000 430 6.4777 0.00000 431 6.5037 0.00000 432 6.6294 0.00000 433 6.6908 0.00000 434 6.7361 0.00000 435 6.7608 0.00000 436 6.7887 0.00000 437 6.8068 0.00000 438 6.8355 0.00000 439 6.8690 0.00000 440 6.9255 0.00000 441 6.9403 0.00000 442 6.9747 0.00000 443 6.9808 0.00000 444 7.0463 0.00000 445 7.1084 0.00000 446 7.1394 0.00000 447 7.2515 0.00000 448 7.2971 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3793 1.00000 3 -20.9244 1.00000 4 -20.7291 1.00000 5 -12.6470 1.00000 6 -9.6834 1.00000 7 -9.3276 1.00000 8 -9.1002 1.00000 9 -9.0978 1.00000 10 -9.0921 1.00000 11 -7.8067 1.00000 12 -7.7619 1.00000 13 -7.7545 1.00000 14 -7.5402 1.00000 15 -7.4031 1.00000 16 -7.3972 1.00000 17 -7.3949 1.00000 18 -7.2483 1.00000 19 -6.9357 1.00000 20 -6.9279 1.00000 21 -6.9262 1.00000 22 -6.9237 1.00000 23 -6.9170 1.00000 24 -6.9124 1.00000 25 -6.6637 1.00000 26 -6.6373 1.00000 27 -6.6340 1.00000 28 -6.6301 1.00000 29 -6.6259 1.00000 30 -6.6181 1.00000 31 -6.5740 1.00000 32 -6.5623 1.00000 33 -6.5605 1.00000 34 -6.5590 1.00000 35 -6.5548 1.00000 36 -6.5499 1.00000 37 -6.4828 1.00000 38 -6.4199 1.00000 39 -6.4177 1.00000 40 -6.4137 1.00000 41 -6.4094 1.00000 42 -6.4059 1.00000 43 -6.3707 1.00000 44 -6.3594 1.00000 45 -6.3549 1.00000 46 -6.2689 1.00000 47 -6.1213 1.00000 48 -6.1160 1.00000 49 -6.1125 1.00000 50 -6.1110 1.00000 51 -6.1058 1.00000 52 -6.1018 1.00000 53 -5.9920 1.00000 54 -5.9877 1.00000 55 -5.9811 1.00000 56 -5.9348 1.00000 57 -5.9233 1.00000 58 -5.9185 1.00000 59 -5.9172 1.00000 60 -5.9143 1.00000 61 -5.9015 1.00000 62 -5.7050 1.00000 63 -5.6416 1.00000 64 -5.6317 1.00000 65 -5.6189 1.00000 66 -5.6133 1.00000 67 -5.6123 1.00000 68 -5.6098 1.00000 69 -5.6044 1.00000 70 -5.6014 1.00000 71 -5.5941 1.00000 72 -5.5698 1.00000 73 -5.5666 1.00000 74 -5.5316 1.00000 75 -5.4805 1.00000 76 -5.4757 1.00000 77 -5.4698 1.00000 78 -5.4626 1.00000 79 -5.4621 1.00000 80 -5.4568 1.00000 81 -5.3560 1.00000 82 -5.3476 1.00000 83 -5.3406 1.00000 84 -5.1444 1.00000 85 -5.1347 1.00000 86 -5.1234 1.00000 87 -5.0563 1.00000 88 -5.0262 1.00000 89 -4.9991 1.00000 90 -4.9981 1.00000 91 -4.9956 1.00000 92 -4.9920 1.00000 93 -4.9856 1.00000 94 -4.9834 1.00000 95 -4.9792 1.00000 96 -4.9670 1.00000 97 -4.9483 1.00000 98 -4.9268 1.00000 99 -4.8601 1.00000 100 -4.8450 1.00000 101 -4.8442 1.00000 102 -4.7532 1.00000 103 -4.6976 1.00000 104 -4.6592 1.00000 105 -4.6543 1.00000 106 -4.6512 1.00000 107 -4.6443 1.00000 108 -4.6334 1.00000 109 -4.6273 1.00000 110 -4.5534 1.00000 111 -4.4976 1.00000 112 -4.4941 1.00000 113 -4.4471 1.00000 114 -4.3701 1.00000 115 -4.3666 1.00000 116 -4.3297 1.00000 117 -4.2873 1.00000 118 -4.2737 1.00000 119 -4.2689 1.00000 120 -4.2653 1.00000 121 -4.2639 1.00000 122 -4.2612 1.00000 123 -4.2595 1.00000 124 -4.2541 1.00000 125 -4.2508 1.00000 126 -4.2470 1.00000 127 -4.2436 1.00000 128 -4.2268 1.00000 129 -4.1180 1.00000 130 -3.9821 1.00000 131 -3.9692 1.00000 132 -3.9673 1.00000 133 -3.9438 1.00000 134 -3.9378 1.00000 135 -3.9355 1.00000 136 -3.9303 1.00000 137 -3.9179 1.00000 138 -3.9063 1.00000 139 -3.8856 1.00000 140 -3.8742 1.00000 141 -3.8025 1.00000 142 -3.7979 1.00000 143 -3.7851 1.00000 144 -3.7825 1.00000 145 -3.7784 1.00000 146 -3.7695 1.00000 147 -3.7037 1.00000 148 -3.6983 1.00000 149 -3.6958 1.00000 150 -3.6912 1.00000 151 -3.6889 1.00000 152 -3.6873 1.00000 153 -3.6817 1.00000 154 -3.6682 1.00000 155 -3.6571 1.00000 156 -3.6305 1.00000 157 -3.6186 1.00000 158 -3.6145 1.00000 159 -3.6101 1.00000 160 -3.6041 1.00000 161 -3.5915 1.00000 162 -3.5575 1.00000 163 -3.5442 1.00000 164 -3.5390 1.00000 165 -3.5031 1.00000 166 -3.4735 1.00000 167 -3.4662 1.00000 168 -3.4304 1.00000 169 -3.4079 1.00000 170 -3.4056 1.00000 171 -3.4013 1.00000 172 -3.3971 1.00000 173 -3.3948 1.00000 174 -3.3920 1.00000 175 -3.3871 1.00000 176 -3.3864 1.00000 177 -3.3732 1.00000 178 -3.3589 1.00000 179 -3.3500 1.00000 180 -3.3460 1.00000 181 -3.3104 1.00000 182 -3.3085 1.00000 183 -3.3036 1.00000 184 -3.2598 1.00000 185 -3.2533 1.00000 186 -3.2407 1.00000 187 -3.2254 1.00000 188 -3.2215 1.00000 189 -3.2053 1.00000 190 -3.1653 1.00000 191 -3.1612 1.00000 192 -3.0956 1.00000 193 -3.0897 1.00000 194 -3.0721 1.00000 195 -3.0678 1.00000 196 -3.0557 1.00000 197 -2.9889 1.00000 198 -2.9697 1.00000 199 -2.9600 1.00000 200 -2.9580 1.00000 201 -2.9499 1.00000 202 -2.9371 1.00000 203 -2.8933 1.00000 204 -2.8847 1.00000 205 -2.8590 1.00000 206 -2.8083 1.00000 207 -2.7852 1.00000 208 -2.7801 1.00000 209 -2.6957 1.00000 210 -2.6877 1.00000 211 -2.6617 1.00000 212 -2.6512 1.00000 213 -2.4696 1.00000 214 -2.4133 1.00000 215 -2.4025 1.00000 216 -2.3788 1.00000 217 -2.3344 1.00000 218 -2.3302 1.00000 219 -2.3243 1.00000 220 -2.3219 1.00000 221 -2.3185 1.00000 222 -2.3110 1.00000 223 -2.2888 1.00000 224 -2.2820 1.00000 225 -2.2771 1.00000 226 -2.2275 1.00000 227 -2.2204 1.00000 228 -2.2168 1.00000 229 -2.2060 1.00000 230 -2.1806 1.00000 231 -2.1795 1.00000 232 -2.1702 1.00000 233 -2.1655 1.00000 234 -2.1594 1.00000 235 -2.1488 1.00000 236 -2.1432 1.00000 237 -2.1341 1.00000 238 -2.1280 1.00000 239 -2.0549 1.00000 240 -2.0457 1.00000 241 -2.0408 1.00000 242 -2.0339 1.00000 243 -2.0305 1.00000 244 -2.0280 1.00000 245 -2.0133 1.00000 246 -1.9851 1.00000 247 -1.9240 1.00000 248 -1.9070 1.00000 249 -1.9055 1.00000 250 -1.8979 1.00000 251 -1.8938 1.00000 252 -1.8883 1.00000 253 -1.8767 1.00000 254 -1.8681 1.00000 255 -1.8476 1.00000 256 -1.8404 1.00000 257 -1.8283 1.00000 258 -1.8128 1.00000 259 -1.7995 1.00000 260 -1.7945 1.00000 261 -1.7889 1.00000 262 -1.5710 1.00000 263 -1.5542 1.00000 264 -1.5119 1.00000 265 -1.4561 1.00000 266 -1.4500 1.00000 267 -1.4434 1.00000 268 -1.4028 1.00000 269 -1.3964 1.00000 270 -1.3908 1.00000 271 -1.3877 1.00000 272 -1.3847 1.00000 273 -1.3605 1.00000 274 -1.2945 1.00000 275 -1.2893 1.00000 276 -1.2677 1.00000 277 -1.1861 1.00000 278 -1.1801 1.00000 279 -1.1746 1.00000 280 -1.1687 1.00000 281 -1.1655 1.00000 282 -1.1650 1.00000 283 -1.1527 1.00000 284 -1.1461 1.00000 285 -1.1172 1.00000 286 -1.0602 1.00000 287 -1.0471 1.00000 288 -1.0319 1.00000 289 -1.0232 1.00000 290 -1.0195 1.00000 291 -1.0170 1.00000 292 -1.0126 1.00000 293 -1.0038 1.00000 294 -0.9999 1.00000 295 -0.9948 1.00000 296 -0.9901 1.00000 297 -0.9722 1.00000 298 -0.9644 1.00000 299 -0.9631 1.00000 300 -0.9546 1.00000 301 -0.9100 1.00000 302 -0.9028 1.00000 303 -0.8715 1.00000 304 -0.7920 1.00000 305 -0.7284 1.00000 306 -0.7256 1.00000 307 -0.7131 1.00000 308 -0.7044 1.00000 309 -0.6993 1.00000 310 -0.6578 1.00000 311 -0.6064 1.00000 312 -0.6029 1.00000 313 -0.5961 1.00000 314 -0.5343 1.00000 315 -0.5272 1.00000 316 -0.5199 1.00000 317 -0.5161 1.00000 318 -0.5131 1.00000 319 -0.4974 1.00000 320 -0.4882 1.00000 321 -0.4817 1.00000 322 -0.4728 1.00000 323 -0.4318 1.00000 324 -0.4239 1.00000 325 -0.4174 1.00000 326 -0.4155 1.00000 327 -0.4089 1.00000 328 -0.4013 1.00000 329 -0.3847 1.00000 330 -0.3781 1.00000 331 -0.3704 1.00000 332 -0.3651 1.00000 333 -0.3635 1.00000 334 -0.3579 1.00001 335 -0.3537 1.00001 336 -0.3497 1.00002 337 -0.3473 1.00003 338 -0.3449 1.00003 339 -0.3404 1.00006 340 -0.3206 1.00048 341 -0.3104 1.00126 342 -0.3056 1.00190 343 -0.1894 0.55205 344 -0.0849 -0.00727 345 -0.0750 -0.00359 346 -0.0722 -0.00289 347 -0.0676 -0.00198 348 -0.0612 -0.00114 349 -0.0424 -0.00018 350 -0.0238 -0.00002 351 -0.0197 -0.00001 352 0.0112 -0.00000 353 0.2508 -0.00000 354 0.2533 -0.00000 355 0.2668 -0.00000 356 0.2703 -0.00000 357 0.2731 -0.00000 358 0.2789 -0.00000 359 0.4788 -0.00000 360 0.4850 -0.00000 361 0.4936 -0.00000 362 0.4965 -0.00000 363 0.5008 -0.00000 364 0.5025 -0.00000 365 0.6065 -0.00000 366 0.6221 -0.00000 367 0.6890 -0.00000 368 1.0290 -0.00000 369 1.0416 -0.00000 370 1.1613 0.00000 371 1.4881 0.00000 372 1.5263 0.00000 373 1.5474 0.00000 374 1.5510 0.00000 375 1.5627 0.00000 376 1.7058 0.00000 377 2.5522 0.00000 378 2.5835 0.00000 379 2.6512 0.00000 380 2.6960 0.00000 381 2.7201 0.00000 382 2.8553 0.00000 383 3.0979 0.00000 384 3.1076 0.00000 385 3.1124 0.00000 386 3.3795 0.00000 387 3.5753 0.00000 388 3.5832 0.00000 389 3.5927 0.00000 390 3.7919 0.00000 391 3.8220 0.00000 392 3.8369 0.00000 393 3.8569 0.00000 394 3.8629 0.00000 395 3.9667 0.00000 396 4.0396 0.00000 397 4.0523 0.00000 398 4.0757 0.00000 399 4.4447 0.00000 400 4.4555 0.00000 401 4.4767 0.00000 402 4.7007 0.00000 403 4.7445 0.00000 404 4.7614 0.00000 405 4.7985 0.00000 406 5.0802 0.00000 407 5.3233 0.00000 408 5.3510 0.00000 409 5.4173 0.00000 410 5.4675 0.00000 411 5.5310 0.00000 412 5.6614 0.00000 413 5.7390 0.00000 414 5.7689 0.00000 415 5.7836 0.00000 416 5.8182 0.00000 417 5.8830 0.00000 418 5.9250 0.00000 419 5.9913 0.00000 420 6.0252 0.00000 421 6.0509 0.00000 422 6.1009 0.00000 423 6.2018 0.00000 424 6.2350 0.00000 425 6.2933 0.00000 426 6.3501 0.00000 427 6.3968 0.00000 428 6.4559 0.00000 429 6.4906 0.00000 430 6.5123 0.00000 431 6.5331 0.00000 432 6.5743 0.00000 433 6.6378 0.00000 434 6.6469 0.00000 435 6.6609 0.00000 436 6.7517 0.00000 437 6.8016 0.00000 438 6.9098 0.00000 439 6.9614 0.00000 440 7.0075 0.00000 441 7.0374 0.00000 442 7.0551 0.00000 443 7.2486 0.00000 444 7.3052 0.00000 445 7.3482 0.00000 446 7.4029 0.00000 447 7.4867 0.00000 448 7.6231 0.00000 Fermi energy: -0.1863466530 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3794 1.00000 3 -20.9244 1.00000 4 -20.7291 1.00000 5 -12.6469 1.00000 6 -9.8083 1.00000 7 -9.6796 1.00000 8 -9.3275 1.00000 9 -8.4485 1.00000 10 -7.9710 1.00000 11 -7.9695 1.00000 12 -7.9678 1.00000 13 -7.9665 1.00000 14 -7.9603 1.00000 15 -7.9597 1.00000 16 -7.5979 1.00000 17 -7.3120 1.00000 18 -7.2694 1.00000 19 -7.2549 1.00000 20 -7.0406 1.00000 21 -7.0339 1.00000 22 -7.0309 1.00000 23 -6.9181 1.00000 24 -6.8910 1.00000 25 -6.8905 1.00000 26 -6.8877 1.00000 27 -6.8782 1.00000 28 -6.8763 1.00000 29 -6.8737 1.00000 30 -6.8722 1.00000 31 -6.8653 1.00000 32 -6.4585 1.00000 33 -6.4292 1.00000 34 -6.4279 1.00000 35 -6.3671 1.00000 36 -6.1323 1.00000 37 -6.1287 1.00000 38 -6.1256 1.00000 39 -6.1249 1.00000 40 -6.1242 1.00000 41 -6.1213 1.00000 42 -6.1203 1.00000 43 -6.1194 1.00000 44 -6.1184 1.00000 45 -6.1168 1.00000 46 -6.1147 1.00000 47 -6.1131 1.00000 48 -6.1104 1.00000 49 -6.1092 1.00000 50 -6.0887 1.00000 51 -6.0262 1.00000 52 -6.0242 1.00000 53 -6.0142 1.00000 54 -5.9705 1.00000 55 -5.9680 1.00000 56 -5.9618 1.00000 57 -5.9603 1.00000 58 -5.9568 1.00000 59 -5.9550 1.00000 60 -5.8140 1.00000 61 -5.7707 1.00000 62 -5.7648 1.00000 63 -5.7579 1.00000 64 -5.7550 1.00000 65 -5.7472 1.00000 66 -5.6584 1.00000 67 -5.6443 1.00000 68 -5.6400 1.00000 69 -5.6374 1.00000 70 -5.6342 1.00000 71 -5.6334 1.00000 72 -5.5736 1.00000 73 -5.3113 1.00000 74 -5.2897 1.00000 75 -5.2879 1.00000 76 -5.2871 1.00000 77 -5.2841 1.00000 78 -5.2788 1.00000 79 -5.2121 1.00000 80 -5.2020 1.00000 81 -5.1880 1.00000 82 -5.1464 1.00000 83 -5.1366 1.00000 84 -5.1326 1.00000 85 -5.1312 1.00000 86 -5.1293 1.00000 87 -5.1258 1.00000 88 -5.0936 1.00000 89 -5.0928 1.00000 90 -5.0888 1.00000 91 -5.0854 1.00000 92 -5.0806 1.00000 93 -5.0770 1.00000 94 -4.9982 1.00000 95 -4.7703 1.00000 96 -4.6878 1.00000 97 -4.6816 1.00000 98 -4.6786 1.00000 99 -4.6739 1.00000 100 -4.6716 1.00000 101 -4.6390 1.00000 102 -4.6276 1.00000 103 -4.6229 1.00000 104 -4.6223 1.00000 105 -4.6198 1.00000 106 -4.6175 1.00000 107 -4.6163 1.00000 108 -4.6147 1.00000 109 -4.6134 1.00000 110 -4.6118 1.00000 111 -4.6096 1.00000 112 -4.6023 1.00000 113 -4.5495 1.00000 114 -4.4806 1.00000 115 -4.4798 1.00000 116 -4.4770 1.00000 117 -4.4751 1.00000 118 -4.4734 1.00000 119 -4.3422 1.00000 120 -4.2672 1.00000 121 -4.2011 1.00000 122 -4.1936 1.00000 123 -4.1875 1.00000 124 -4.1861 1.00000 125 -4.1848 1.00000 126 -4.1828 1.00000 127 -4.1754 1.00000 128 -4.1688 1.00000 129 -4.1057 1.00000 130 -4.0982 1.00000 131 -4.0851 1.00000 132 -4.0598 1.00000 133 -4.0458 1.00000 134 -4.0370 1.00000 135 -4.0291 1.00000 136 -4.0269 1.00000 137 -4.0236 1.00000 138 -4.0165 1.00000 139 -3.9841 1.00000 140 -3.8845 1.00000 141 -3.8832 1.00000 142 -3.8780 1.00000 143 -3.8743 1.00000 144 -3.8700 1.00000 145 -3.8658 1.00000 146 -3.8641 1.00000 147 -3.8604 1.00000 148 -3.8366 1.00000 149 -3.7525 1.00000 150 -3.7507 1.00000 151 -3.6542 1.00000 152 -3.6501 1.00000 153 -3.6493 1.00000 154 -3.6457 1.00000 155 -3.6398 1.00000 156 -3.6194 1.00000 157 -3.5672 1.00000 158 -3.5618 1.00000 159 -3.5570 1.00000 160 -3.5389 1.00000 161 -3.4097 1.00000 162 -3.4020 1.00000 163 -3.3980 1.00000 164 -3.3961 1.00000 165 -3.3909 1.00000 166 -3.3839 1.00000 167 -3.3069 1.00000 168 -3.3006 1.00000 169 -3.2983 1.00000 170 -3.2942 1.00000 171 -3.2861 1.00000 172 -3.2806 1.00000 173 -3.2798 1.00000 174 -3.2700 1.00000 175 -3.2291 1.00000 176 -3.2202 1.00000 177 -3.2171 1.00000 178 -3.2104 1.00000 179 -3.2089 1.00000 180 -3.2076 1.00000 181 -3.2043 1.00000 182 -3.2019 1.00000 183 -3.2006 1.00000 184 -3.1981 1.00000 185 -3.1958 1.00000 186 -3.1941 1.00000 187 -3.1913 1.00000 188 -3.1909 1.00000 189 -3.1895 1.00000 190 -3.1858 1.00000 191 -3.1806 1.00000 192 -3.1791 1.00000 193 -3.1734 1.00000 194 -3.1708 1.00000 195 -3.0817 1.00000 196 -3.0699 1.00000 197 -3.0609 1.00000 198 -3.0553 1.00000 199 -3.0518 1.00000 200 -3.0448 1.00000 201 -3.0301 1.00000 202 -3.0061 1.00000 203 -2.9961 1.00000 204 -2.9920 1.00000 205 -2.9905 1.00000 206 -2.9680 1.00000 207 -2.9522 1.00000 208 -2.9120 1.00000 209 -2.9055 1.00000 210 -2.9023 1.00000 211 -2.8910 1.00000 212 -2.8785 1.00000 213 -2.8716 1.00000 214 -2.8656 1.00000 215 -2.8431 1.00000 216 -2.7715 1.00000 217 -2.6000 1.00000 218 -2.5000 1.00000 219 -2.4963 1.00000 220 -2.4936 1.00000 221 -2.4905 1.00000 222 -2.4877 1.00000 223 -2.4839 1.00000 224 -2.4479 1.00000 225 -2.4226 1.00000 226 -2.4208 1.00000 227 -2.4179 1.00000 228 -2.4138 1.00000 229 -2.4105 1.00000 230 -2.4094 1.00000 231 -2.3784 1.00000 232 -2.3776 1.00000 233 -2.3682 1.00000 234 -2.3059 1.00000 235 -2.2944 1.00000 236 -2.2718 1.00000 237 -2.2284 1.00000 238 -2.2280 1.00000 239 -2.2187 1.00000 240 -2.2175 1.00000 241 -2.2147 1.00000 242 -2.2082 1.00000 243 -2.1337 1.00000 244 -2.1231 1.00000 245 -2.1203 1.00000 246 -2.1163 1.00000 247 -2.0861 1.00000 248 -2.0176 1.00000 249 -1.8536 1.00000 250 -1.8459 1.00000 251 -1.8437 1.00000 252 -1.8252 1.00000 253 -1.8241 1.00000 254 -1.8221 1.00000 255 -1.7853 1.00000 256 -1.7670 1.00000 257 -1.7593 1.00000 258 -1.7557 1.00000 259 -1.7467 1.00000 260 -1.7382 1.00000 261 -1.7362 1.00000 262 -1.7332 1.00000 263 -1.7101 1.00000 264 -1.7086 1.00000 265 -1.7067 1.00000 266 -1.7027 1.00000 267 -1.6991 1.00000 268 -1.6981 1.00000 269 -1.5557 1.00000 270 -1.5472 1.00000 271 -1.5432 1.00000 272 -1.5277 1.00000 273 -1.5179 1.00000 274 -1.5144 1.00000 275 -1.4911 1.00000 276 -1.4667 1.00000 277 -1.4638 1.00000 278 -1.4604 1.00000 279 -1.4443 1.00000 280 -1.4319 1.00000 281 -1.4127 1.00000 282 -1.4094 1.00000 283 -1.4068 1.00000 284 -1.4010 1.00000 285 -1.3953 1.00000 286 -1.3909 1.00000 287 -1.3837 1.00000 288 -1.2675 1.00000 289 -1.2617 1.00000 290 -1.2524 1.00000 291 -1.2474 1.00000 292 -1.2462 1.00000 293 -1.2435 1.00000 294 -1.2146 1.00000 295 -1.1485 1.00000 296 -1.1451 1.00000 297 -1.1355 1.00000 298 -0.9732 1.00000 299 -0.9436 1.00000 300 -0.9185 1.00000 301 -0.7530 1.00000 302 -0.7490 1.00000 303 -0.7285 1.00000 304 -0.7249 1.00000 305 -0.7226 1.00000 306 -0.7161 1.00000 307 -0.6712 1.00000 308 -0.6679 1.00000 309 -0.6082 1.00000 310 -0.5473 1.00000 311 -0.5287 1.00000 312 -0.5241 1.00000 313 -0.5212 1.00000 314 -0.5103 1.00000 315 -0.4540 1.00000 316 -0.4125 1.00000 317 -0.4087 1.00000 318 -0.3490 1.00002 319 -0.3250 1.00031 320 -0.3207 1.00048 321 -0.3177 1.00065 322 -0.2207 0.95514 323 -0.2054 0.79778 324 -0.1649 0.17144 325 -0.1634 0.15350 326 -0.1560 0.07660 327 -0.1485 0.02208 328 -0.1461 0.00879 329 -0.1448 0.00226 330 -0.1433 -0.00417 331 -0.1408 -0.01334 332 -0.1367 -0.02437 333 -0.1359 -0.02607 334 -0.1329 -0.03089 335 -0.1138 -0.02977 336 -0.0963 -0.01443 337 -0.0937 -0.01251 338 -0.0897 -0.00985 339 0.0455 -0.00000 340 0.0608 -0.00000 341 0.0824 -0.00000 342 0.0860 -0.00000 343 0.0870 -0.00000 344 0.0873 -0.00000 345 0.0892 -0.00000 346 0.0951 -0.00000 347 0.1057 -0.00000 348 0.1071 -0.00000 349 0.1130 -0.00000 350 0.1161 -0.00000 351 0.1183 -0.00000 352 0.1196 -0.00000 353 0.2591 -0.00000 354 0.3826 -0.00000 355 0.3829 -0.00000 356 0.3921 -0.00000 357 0.4103 -0.00000 358 0.4107 -0.00000 359 0.4198 -0.00000 360 0.5614 -0.00000 361 0.7351 -0.00000 362 0.7630 -0.00000 363 0.8154 -0.00000 364 1.8681 0.00000 365 1.8708 0.00000 366 1.8724 0.00000 367 1.8742 0.00000 368 1.8747 0.00000 369 1.8751 0.00000 370 2.0732 0.00000 371 2.1317 0.00000 372 2.1922 0.00000 373 2.1989 0.00000 374 2.2038 0.00000 375 2.2108 0.00000 376 2.2151 0.00000 377 2.2266 0.00000 378 2.3322 0.00000 379 2.3913 0.00000 380 2.3955 0.00000 381 2.4036 0.00000 382 2.4090 0.00000 383 2.4150 0.00000 384 2.4772 0.00000 385 2.5406 0.00000 386 2.5452 0.00000 387 2.5798 0.00000 388 2.8802 0.00000 389 2.8882 0.00000 390 2.8920 0.00000 391 3.2811 0.00000 392 3.4883 0.00000 393 3.5145 0.00000 394 3.5235 0.00000 395 3.5426 0.00000 396 3.5699 0.00000 397 3.7159 0.00000 398 4.3264 0.00000 399 4.4303 0.00000 400 4.5057 0.00000 401 4.5357 0.00000 402 4.5513 0.00000 403 4.5760 0.00000 404 4.8812 0.00000 405 5.0144 0.00000 406 5.2608 0.00000 407 5.2841 0.00000 408 5.3516 0.00000 409 5.3765 0.00000 410 5.4079 0.00000 411 5.4546 0.00000 412 5.4794 0.00000 413 5.5868 0.00000 414 5.7197 0.00000 415 5.8097 0.00000 416 5.8635 0.00000 417 5.8829 0.00000 418 5.9016 0.00000 419 5.9371 0.00000 420 6.0168 0.00000 421 6.1425 0.00000 422 6.3211 0.00000 423 6.3877 0.00000 424 6.3921 0.00000 425 6.4615 0.00000 426 6.4718 0.00000 427 6.4988 0.00000 428 6.5008 0.00000 429 6.5705 0.00000 430 6.6503 0.00000 431 6.7570 0.00000 432 6.8358 0.00000 433 6.8604 0.00000 434 6.9165 0.00000 435 6.9497 0.00000 436 6.9838 0.00000 437 7.0961 0.00000 438 7.1928 0.00000 439 7.2480 0.00000 440 7.2759 0.00000 441 7.3524 0.00000 442 7.3599 0.00000 443 7.3826 0.00000 444 7.4763 0.00000 445 7.4932 0.00000 446 7.5366 0.00000 447 8.7945 0.00000 448 8.8585 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3793 1.00000 3 -20.9243 1.00000 4 -20.7290 1.00000 5 -12.6469 1.00000 6 -9.6847 1.00000 7 -9.5598 1.00000 8 -9.3271 1.00000 9 -8.8822 1.00000 10 -8.2739 1.00000 11 -8.2700 1.00000 12 -8.2098 1.00000 13 -7.6246 1.00000 14 -7.5342 1.00000 15 -7.3834 1.00000 16 -7.3796 1.00000 17 -7.2623 1.00000 18 -7.2389 1.00000 19 -7.0764 1.00000 20 -7.0512 1.00000 21 -7.0445 1.00000 22 -7.0385 1.00000 23 -7.0301 1.00000 24 -6.8680 1.00000 25 -6.8631 1.00000 26 -6.8076 1.00000 27 -6.7091 1.00000 28 -6.7040 1.00000 29 -6.6735 1.00000 30 -6.6433 1.00000 31 -6.6406 1.00000 32 -6.5630 1.00000 33 -6.5365 1.00000 34 -6.5074 1.00000 35 -6.4489 1.00000 36 -6.4246 1.00000 37 -6.4175 1.00000 38 -6.3570 1.00000 39 -6.3084 1.00000 40 -6.3041 1.00000 41 -6.2941 1.00000 42 -6.2791 1.00000 43 -6.2664 1.00000 44 -6.1719 1.00000 45 -6.1669 1.00000 46 -6.1478 1.00000 47 -6.1031 1.00000 48 -6.0598 1.00000 49 -6.0506 1.00000 50 -5.9946 1.00000 51 -5.9920 1.00000 52 -5.9688 1.00000 53 -5.9629 1.00000 54 -5.9459 1.00000 55 -5.9426 1.00000 56 -5.9254 1.00000 57 -5.9086 1.00000 58 -5.9009 1.00000 59 -5.8969 1.00000 60 -5.8933 1.00000 61 -5.8903 1.00000 62 -5.8876 1.00000 63 -5.8730 1.00000 64 -5.8112 1.00000 65 -5.8072 1.00000 66 -5.7490 1.00000 67 -5.7305 1.00000 68 -5.7009 1.00000 69 -5.6627 1.00000 70 -5.6343 1.00000 71 -5.5980 1.00000 72 -5.5561 1.00000 73 -5.5489 1.00000 74 -5.5453 1.00000 75 -5.5190 1.00000 76 -5.4759 1.00000 77 -5.4719 1.00000 78 -5.3531 1.00000 79 -5.3481 1.00000 80 -5.2467 1.00000 81 -5.2381 1.00000 82 -5.1933 1.00000 83 -5.1771 1.00000 84 -5.1387 1.00000 85 -5.1251 1.00000 86 -5.1196 1.00000 87 -5.0498 1.00000 88 -5.0226 1.00000 89 -5.0156 1.00000 90 -5.0059 1.00000 91 -4.9895 1.00000 92 -4.9637 1.00000 93 -4.9513 1.00000 94 -4.9316 1.00000 95 -4.9274 1.00000 96 -4.8912 1.00000 97 -4.8482 1.00000 98 -4.8331 1.00000 99 -4.7920 1.00000 100 -4.7718 1.00000 101 -4.7333 1.00000 102 -4.7283 1.00000 103 -4.7138 1.00000 104 -4.6950 1.00000 105 -4.6881 1.00000 106 -4.6660 1.00000 107 -4.6545 1.00000 108 -4.5970 1.00000 109 -4.5684 1.00000 110 -4.5528 1.00000 111 -4.5392 1.00000 112 -4.5228 1.00000 113 -4.5049 1.00000 114 -4.4820 1.00000 115 -4.4517 1.00000 116 -4.4258 1.00000 117 -4.3761 1.00000 118 -4.3132 1.00000 119 -4.3116 1.00000 120 -4.3032 1.00000 121 -4.2722 1.00000 122 -4.2598 1.00000 123 -4.2336 1.00000 124 -4.1877 1.00000 125 -4.1436 1.00000 126 -4.1117 1.00000 127 -4.1051 1.00000 128 -4.1003 1.00000 129 -4.0918 1.00000 130 -4.0711 1.00000 131 -4.0400 1.00000 132 -4.0079 1.00000 133 -4.0002 1.00000 134 -3.9980 1.00000 135 -3.9879 1.00000 136 -3.9829 1.00000 137 -3.9407 1.00000 138 -3.9302 1.00000 139 -3.9247 1.00000 140 -3.9073 1.00000 141 -3.8973 1.00000 142 -3.8761 1.00000 143 -3.8687 1.00000 144 -3.8419 1.00000 145 -3.8118 1.00000 146 -3.8019 1.00000 147 -3.7175 1.00000 148 -3.7067 1.00000 149 -3.6992 1.00000 150 -3.6934 1.00000 151 -3.6840 1.00000 152 -3.6795 1.00000 153 -3.6581 1.00000 154 -3.6194 1.00000 155 -3.6135 1.00000 156 -3.5918 1.00000 157 -3.5695 1.00000 158 -3.5643 1.00000 159 -3.5521 1.00000 160 -3.5444 1.00000 161 -3.5304 1.00000 162 -3.5031 1.00000 163 -3.4971 1.00000 164 -3.4916 1.00000 165 -3.4815 1.00000 166 -3.4727 1.00000 167 -3.4680 1.00000 168 -3.4437 1.00000 169 -3.4338 1.00000 170 -3.4299 1.00000 171 -3.3801 1.00000 172 -3.3741 1.00000 173 -3.3541 1.00000 174 -3.3458 1.00000 175 -3.3421 1.00000 176 -3.3309 1.00000 177 -3.3168 1.00000 178 -3.3109 1.00000 179 -3.2970 1.00000 180 -3.2909 1.00000 181 -3.2837 1.00000 182 -3.2309 1.00000 183 -3.2228 1.00000 184 -3.2000 1.00000 185 -3.1847 1.00000 186 -3.1788 1.00000 187 -3.1694 1.00000 188 -3.1602 1.00000 189 -3.1489 1.00000 190 -3.1385 1.00000 191 -3.1343 1.00000 192 -3.1315 1.00000 193 -3.1246 1.00000 194 -3.1073 1.00000 195 -3.1041 1.00000 196 -3.0940 1.00000 197 -3.0823 1.00000 198 -3.0461 1.00000 199 -3.0283 1.00000 200 -2.9506 1.00000 201 -2.9272 1.00000 202 -2.9166 1.00000 203 -2.8667 1.00000 204 -2.8446 1.00000 205 -2.8372 1.00000 206 -2.8196 1.00000 207 -2.8184 1.00000 208 -2.8029 1.00000 209 -2.7263 1.00000 210 -2.7157 1.00000 211 -2.7057 1.00000 212 -2.7020 1.00000 213 -2.6991 1.00000 214 -2.6626 1.00000 215 -2.5537 1.00000 216 -2.5419 1.00000 217 -2.5395 1.00000 218 -2.5340 1.00000 219 -2.5213 1.00000 220 -2.4964 1.00000 221 -2.4350 1.00000 222 -2.3848 1.00000 223 -2.3683 1.00000 224 -2.3644 1.00000 225 -2.3622 1.00000 226 -2.3596 1.00000 227 -2.3556 1.00000 228 -2.3503 1.00000 229 -2.3467 1.00000 230 -2.3427 1.00000 231 -2.3373 1.00000 232 -2.3142 1.00000 233 -2.3014 1.00000 234 -2.2774 1.00000 235 -2.2602 1.00000 236 -2.2570 1.00000 237 -2.2317 1.00000 238 -2.1664 1.00000 239 -2.1631 1.00000 240 -2.1558 1.00000 241 -2.1546 1.00000 242 -2.1076 1.00000 243 -2.0918 1.00000 244 -2.0660 1.00000 245 -2.0218 1.00000 246 -1.9848 1.00000 247 -1.9576 1.00000 248 -1.9493 1.00000 249 -1.9200 1.00000 250 -1.9088 1.00000 251 -1.8856 1.00000 252 -1.8810 1.00000 253 -1.7960 1.00000 254 -1.7922 1.00000 255 -1.7778 1.00000 256 -1.7595 1.00000 257 -1.7048 1.00000 258 -1.7001 1.00000 259 -1.6089 1.00000 260 -1.5911 1.00000 261 -1.5870 1.00000 262 -1.5722 1.00000 263 -1.5690 1.00000 264 -1.5519 1.00000 265 -1.5499 1.00000 266 -1.5079 1.00000 267 -1.5002 1.00000 268 -1.4202 1.00000 269 -1.4013 1.00000 270 -1.3917 1.00000 271 -1.3856 1.00000 272 -1.3786 1.00000 273 -1.3672 1.00000 274 -1.3332 1.00000 275 -1.3251 1.00000 276 -1.3072 1.00000 277 -1.2999 1.00000 278 -1.2946 1.00000 279 -1.2880 1.00000 280 -1.2825 1.00000 281 -1.2617 1.00000 282 -1.2541 1.00000 283 -1.2452 1.00000 284 -1.2185 1.00000 285 -1.1979 1.00000 286 -1.1851 1.00000 287 -1.1697 1.00000 288 -1.1405 1.00000 289 -1.1224 1.00000 290 -1.0955 1.00000 291 -1.0924 1.00000 292 -1.0446 1.00000 293 -1.0354 1.00000 294 -1.0304 1.00000 295 -1.0285 1.00000 296 -1.0118 1.00000 297 -0.9763 1.00000 298 -0.8706 1.00000 299 -0.8616 1.00000 300 -0.8301 1.00000 301 -0.8217 1.00000 302 -0.8079 1.00000 303 -0.8024 1.00000 304 -0.7810 1.00000 305 -0.7594 1.00000 306 -0.7374 1.00000 307 -0.7029 1.00000 308 -0.6934 1.00000 309 -0.6764 1.00000 310 -0.6373 1.00000 311 -0.6229 1.00000 312 -0.6210 1.00000 313 -0.6043 1.00000 314 -0.5727 1.00000 315 -0.5565 1.00000 316 -0.5525 1.00000 317 -0.5157 1.00000 318 -0.5052 1.00000 319 -0.4936 1.00000 320 -0.4856 1.00000 321 -0.4440 1.00000 322 -0.4328 1.00000 323 -0.4061 1.00000 324 -0.3943 1.00000 325 -0.3757 1.00000 326 -0.3710 1.00000 327 -0.3675 1.00000 328 -0.3614 1.00000 329 -0.3539 1.00001 330 -0.3273 1.00025 331 -0.3217 1.00044 332 -0.3122 1.00107 333 -0.3092 1.00141 334 -0.2979 1.00352 335 -0.2887 1.00686 336 -0.2447 1.03489 337 -0.2034 0.77118 338 -0.1830 0.44298 339 -0.1753 0.31837 340 -0.1618 0.13450 341 -0.1232 -0.03525 342 -0.1179 -0.03285 343 -0.1111 -0.02743 344 -0.1074 -0.02407 345 -0.1030 -0.02005 346 -0.0962 -0.01435 347 -0.0792 -0.00491 348 -0.0761 -0.00389 349 0.0474 -0.00000 350 0.0770 -0.00000 351 0.0862 -0.00000 352 0.1146 -0.00000 353 0.1243 -0.00000 354 0.1427 -0.00000 355 0.1523 -0.00000 356 0.1587 -0.00000 357 0.3726 -0.00000 358 0.4631 -0.00000 359 0.4818 -0.00000 360 0.4841 -0.00000 361 0.5881 -0.00000 362 0.6336 -0.00000 363 0.6583 -0.00000 364 0.6659 -0.00000 365 0.7644 -0.00000 366 1.3038 0.00000 367 1.4123 0.00000 368 1.4196 0.00000 369 1.5184 0.00000 370 1.5917 0.00000 371 1.6931 0.00000 372 1.7309 0.00000 373 1.7883 0.00000 374 1.7898 0.00000 375 1.8966 0.00000 376 2.0034 0.00000 377 2.1119 0.00000 378 2.1237 0.00000 379 2.2890 0.00000 380 2.3015 0.00000 381 2.7291 0.00000 382 2.7817 0.00000 383 2.8008 0.00000 384 2.8439 0.00000 385 2.9948 0.00000 386 3.0690 0.00000 387 3.3124 0.00000 388 3.3338 0.00000 389 3.3440 0.00000 390 3.3910 0.00000 391 3.5094 0.00000 392 3.8028 0.00000 393 3.8491 0.00000 394 3.9932 0.00000 395 4.0280 0.00000 396 4.0905 0.00000 397 4.1160 0.00000 398 4.1615 0.00000 399 4.2590 0.00000 400 4.2767 0.00000 401 4.7674 0.00000 402 5.0351 0.00000 403 5.0643 0.00000 404 5.0833 0.00000 405 5.2131 0.00000 406 5.2720 0.00000 407 5.3753 0.00000 408 5.4270 0.00000 409 5.4461 0.00000 410 5.4853 0.00000 411 5.5512 0.00000 412 5.5929 0.00000 413 5.7428 0.00000 414 5.7822 0.00000 415 5.8442 0.00000 416 5.8892 0.00000 417 5.9160 0.00000 418 5.9492 0.00000 419 5.9834 0.00000 420 5.9980 0.00000 421 6.0008 0.00000 422 6.0143 0.00000 423 6.0470 0.00000 424 6.0933 0.00000 425 6.1165 0.00000 426 6.1305 0.00000 427 6.2636 0.00000 428 6.3815 0.00000 429 6.4563 0.00000 430 6.4971 0.00000 431 6.5156 0.00000 432 6.6168 0.00000 433 6.6846 0.00000 434 6.7447 0.00000 435 6.7719 0.00000 436 6.7827 0.00000 437 6.8334 0.00000 438 6.8404 0.00000 439 6.8652 0.00000 440 6.9101 0.00000 441 6.9558 0.00000 442 7.0054 0.00000 443 7.0339 0.00000 444 7.0520 0.00000 445 7.1283 0.00000 446 7.2006 0.00000 447 7.2684 0.00000 448 7.3317 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3794 1.00000 3 -20.9243 1.00000 4 -20.7290 1.00000 5 -12.6468 1.00000 6 -9.6848 1.00000 7 -9.5597 1.00000 8 -9.3273 1.00000 9 -8.8819 1.00000 10 -8.2740 1.00000 11 -8.2704 1.00000 12 -8.2097 1.00000 13 -7.6271 1.00000 14 -7.5275 1.00000 15 -7.3837 1.00000 16 -7.3802 1.00000 17 -7.2571 1.00000 18 -7.2480 1.00000 19 -7.0756 1.00000 20 -7.0540 1.00000 21 -7.0481 1.00000 22 -7.0388 1.00000 23 -7.0260 1.00000 24 -6.8667 1.00000 25 -6.8621 1.00000 26 -6.8082 1.00000 27 -6.7073 1.00000 28 -6.7042 1.00000 29 -6.6724 1.00000 30 -6.6424 1.00000 31 -6.6398 1.00000 32 -6.5676 1.00000 33 -6.5351 1.00000 34 -6.5056 1.00000 35 -6.4451 1.00000 36 -6.4230 1.00000 37 -6.4194 1.00000 38 -6.3519 1.00000 39 -6.3159 1.00000 40 -6.3035 1.00000 41 -6.2929 1.00000 42 -6.2778 1.00000 43 -6.2641 1.00000 44 -6.1686 1.00000 45 -6.1638 1.00000 46 -6.1492 1.00000 47 -6.1139 1.00000 48 -6.0601 1.00000 49 -6.0563 1.00000 50 -5.9966 1.00000 51 -5.9942 1.00000 52 -5.9684 1.00000 53 -5.9644 1.00000 54 -5.9472 1.00000 55 -5.9373 1.00000 56 -5.9223 1.00000 57 -5.9136 1.00000 58 -5.9052 1.00000 59 -5.8980 1.00000 60 -5.8957 1.00000 61 -5.8895 1.00000 62 -5.8875 1.00000 63 -5.8845 1.00000 64 -5.8107 1.00000 65 -5.8033 1.00000 66 -5.7450 1.00000 67 -5.7313 1.00000 68 -5.6932 1.00000 69 -5.6636 1.00000 70 -5.6353 1.00000 71 -5.5914 1.00000 72 -5.5556 1.00000 73 -5.5523 1.00000 74 -5.5458 1.00000 75 -5.5142 1.00000 76 -5.4741 1.00000 77 -5.4722 1.00000 78 -5.3541 1.00000 79 -5.3514 1.00000 80 -5.2392 1.00000 81 -5.2365 1.00000 82 -5.1842 1.00000 83 -5.1783 1.00000 84 -5.1389 1.00000 85 -5.1349 1.00000 86 -5.1144 1.00000 87 -5.0427 1.00000 88 -5.0318 1.00000 89 -5.0176 1.00000 90 -5.0020 1.00000 91 -4.9814 1.00000 92 -4.9645 1.00000 93 -4.9526 1.00000 94 -4.9383 1.00000 95 -4.9269 1.00000 96 -4.8978 1.00000 97 -4.8409 1.00000 98 -4.8315 1.00000 99 -4.7885 1.00000 100 -4.7698 1.00000 101 -4.7422 1.00000 102 -4.7290 1.00000 103 -4.7167 1.00000 104 -4.6946 1.00000 105 -4.6873 1.00000 106 -4.6662 1.00000 107 -4.6518 1.00000 108 -4.5915 1.00000 109 -4.5693 1.00000 110 -4.5513 1.00000 111 -4.5407 1.00000 112 -4.5220 1.00000 113 -4.5043 1.00000 114 -4.4906 1.00000 115 -4.4512 1.00000 116 -4.4300 1.00000 117 -4.3879 1.00000 118 -4.3254 1.00000 119 -4.3093 1.00000 120 -4.3037 1.00000 121 -4.2739 1.00000 122 -4.2596 1.00000 123 -4.1961 1.00000 124 -4.1857 1.00000 125 -4.1589 1.00000 126 -4.1108 1.00000 127 -4.1057 1.00000 128 -4.1014 1.00000 129 -4.0926 1.00000 130 -4.0661 1.00000 131 -4.0496 1.00000 132 -4.0106 1.00000 133 -4.0002 1.00000 134 -3.9990 1.00000 135 -3.9895 1.00000 136 -3.9765 1.00000 137 -3.9463 1.00000 138 -3.9370 1.00000 139 -3.9256 1.00000 140 -3.9016 1.00000 141 -3.8933 1.00000 142 -3.8743 1.00000 143 -3.8692 1.00000 144 -3.8380 1.00000 145 -3.8104 1.00000 146 -3.8023 1.00000 147 -3.7192 1.00000 148 -3.7088 1.00000 149 -3.6990 1.00000 150 -3.6948 1.00000 151 -3.6837 1.00000 152 -3.6803 1.00000 153 -3.6580 1.00000 154 -3.6210 1.00000 155 -3.6128 1.00000 156 -3.5903 1.00000 157 -3.5686 1.00000 158 -3.5640 1.00000 159 -3.5582 1.00000 160 -3.5430 1.00000 161 -3.5260 1.00000 162 -3.5010 1.00000 163 -3.4935 1.00000 164 -3.4877 1.00000 165 -3.4822 1.00000 166 -3.4717 1.00000 167 -3.4660 1.00000 168 -3.4409 1.00000 169 -3.4322 1.00000 170 -3.4204 1.00000 171 -3.3786 1.00000 172 -3.3744 1.00000 173 -3.3529 1.00000 174 -3.3447 1.00000 175 -3.3391 1.00000 176 -3.3320 1.00000 177 -3.3112 1.00000 178 -3.3061 1.00000 179 -3.2964 1.00000 180 -3.2886 1.00000 181 -3.2854 1.00000 182 -3.2351 1.00000 183 -3.2202 1.00000 184 -3.2006 1.00000 185 -3.1856 1.00000 186 -3.1798 1.00000 187 -3.1696 1.00000 188 -3.1592 1.00000 189 -3.1512 1.00000 190 -3.1428 1.00000 191 -3.1369 1.00000 192 -3.1324 1.00000 193 -3.1279 1.00000 194 -3.1125 1.00000 195 -3.1065 1.00000 196 -3.0916 1.00000 197 -3.0813 1.00000 198 -3.0499 1.00000 199 -3.0296 1.00000 200 -2.9511 1.00000 201 -2.9253 1.00000 202 -2.9149 1.00000 203 -2.8677 1.00000 204 -2.8414 1.00000 205 -2.8386 1.00000 206 -2.8217 1.00000 207 -2.8183 1.00000 208 -2.8031 1.00000 209 -2.7446 1.00000 210 -2.7203 1.00000 211 -2.7078 1.00000 212 -2.7037 1.00000 213 -2.6865 1.00000 214 -2.6484 1.00000 215 -2.5523 1.00000 216 -2.5439 1.00000 217 -2.5420 1.00000 218 -2.5381 1.00000 219 -2.5315 1.00000 220 -2.4900 1.00000 221 -2.4384 1.00000 222 -2.3773 1.00000 223 -2.3756 1.00000 224 -2.3674 1.00000 225 -2.3635 1.00000 226 -2.3607 1.00000 227 -2.3549 1.00000 228 -2.3448 1.00000 229 -2.3416 1.00000 230 -2.3401 1.00000 231 -2.3321 1.00000 232 -2.3209 1.00000 233 -2.2998 1.00000 234 -2.2718 1.00000 235 -2.2688 1.00000 236 -2.2565 1.00000 237 -2.2445 1.00000 238 -2.1649 1.00000 239 -2.1622 1.00000 240 -2.1565 1.00000 241 -2.1501 1.00000 242 -2.1112 1.00000 243 -2.0893 1.00000 244 -2.0767 1.00000 245 -2.0039 1.00000 246 -1.9819 1.00000 247 -1.9582 1.00000 248 -1.9511 1.00000 249 -1.9228 1.00000 250 -1.9079 1.00000 251 -1.8876 1.00000 252 -1.8835 1.00000 253 -1.7970 1.00000 254 -1.7937 1.00000 255 -1.7741 1.00000 256 -1.7678 1.00000 257 -1.7039 1.00000 258 -1.7004 1.00000 259 -1.6112 1.00000 260 -1.5912 1.00000 261 -1.5838 1.00000 262 -1.5684 1.00000 263 -1.5667 1.00000 264 -1.5523 1.00000 265 -1.5499 1.00000 266 -1.5062 1.00000 267 -1.4959 1.00000 268 -1.4144 1.00000 269 -1.4110 1.00000 270 -1.3908 1.00000 271 -1.3875 1.00000 272 -1.3804 1.00000 273 -1.3648 1.00000 274 -1.3332 1.00000 275 -1.3302 1.00000 276 -1.3033 1.00000 277 -1.2984 1.00000 278 -1.2934 1.00000 279 -1.2889 1.00000 280 -1.2827 1.00000 281 -1.2601 1.00000 282 -1.2536 1.00000 283 -1.2425 1.00000 284 -1.2189 1.00000 285 -1.1952 1.00000 286 -1.1836 1.00000 287 -1.1725 1.00000 288 -1.1427 1.00000 289 -1.1279 1.00000 290 -1.0955 1.00000 291 -1.0932 1.00000 292 -1.0473 1.00000 293 -1.0381 1.00000 294 -1.0305 1.00000 295 -1.0232 1.00000 296 -1.0124 1.00000 297 -0.9745 1.00000 298 -0.8700 1.00000 299 -0.8609 1.00000 300 -0.8354 1.00000 301 -0.8217 1.00000 302 -0.8100 1.00000 303 -0.8015 1.00000 304 -0.7645 1.00000 305 -0.7587 1.00000 306 -0.7448 1.00000 307 -0.7038 1.00000 308 -0.6929 1.00000 309 -0.6753 1.00000 310 -0.6348 1.00000 311 -0.6259 1.00000 312 -0.6215 1.00000 313 -0.5994 1.00000 314 -0.5719 1.00000 315 -0.5575 1.00000 316 -0.5534 1.00000 317 -0.5191 1.00000 318 -0.4994 1.00000 319 -0.4969 1.00000 320 -0.4820 1.00000 321 -0.4428 1.00000 322 -0.4307 1.00000 323 -0.4088 1.00000 324 -0.3924 1.00000 325 -0.3761 1.00000 326 -0.3738 1.00000 327 -0.3666 1.00000 328 -0.3620 1.00000 329 -0.3506 1.00002 330 -0.3289 1.00021 331 -0.3213 1.00045 332 -0.3123 1.00106 333 -0.3107 1.00122 334 -0.3020 1.00256 335 -0.2916 1.00562 336 -0.2500 1.03513 337 -0.2071 0.82050 338 -0.1862 0.49787 339 -0.1768 0.34203 340 -0.1626 0.14404 341 -0.1223 -0.03500 342 -0.1169 -0.03218 343 -0.1132 -0.02926 344 -0.1094 -0.02586 345 -0.1039 -0.02082 346 -0.0989 -0.01648 347 -0.0784 -0.00464 348 -0.0767 -0.00409 349 0.0503 -0.00000 350 0.0777 -0.00000 351 0.0871 -0.00000 352 0.1158 -0.00000 353 0.1302 -0.00000 354 0.1439 -0.00000 355 0.1530 -0.00000 356 0.1619 -0.00000 357 0.3679 -0.00000 358 0.4670 -0.00000 359 0.4823 -0.00000 360 0.4841 -0.00000 361 0.5874 -0.00000 362 0.6286 -0.00000 363 0.6578 -0.00000 364 0.6697 -0.00000 365 0.7684 -0.00000 366 1.3093 0.00000 367 1.4122 0.00000 368 1.4212 0.00000 369 1.5143 0.00000 370 1.5961 0.00000 371 1.6920 0.00000 372 1.7453 0.00000 373 1.7888 0.00000 374 1.7891 0.00000 375 1.9004 0.00000 376 1.9886 0.00000 377 2.1110 0.00000 378 2.1199 0.00000 379 2.2875 0.00000 380 2.3000 0.00000 381 2.7326 0.00000 382 2.7813 0.00000 383 2.8028 0.00000 384 2.8232 0.00000 385 3.0080 0.00000 386 3.1148 0.00000 387 3.2669 0.00000 388 3.3351 0.00000 389 3.3372 0.00000 390 3.3945 0.00000 391 3.5204 0.00000 392 3.7804 0.00000 393 3.8812 0.00000 394 3.9926 0.00000 395 4.0198 0.00000 396 4.0786 0.00000 397 4.1116 0.00000 398 4.1455 0.00000 399 4.2524 0.00000 400 4.2899 0.00000 401 4.8272 0.00000 402 4.9805 0.00000 403 5.0642 0.00000 404 5.0712 0.00000 405 5.1976 0.00000 406 5.3084 0.00000 407 5.3997 0.00000 408 5.4238 0.00000 409 5.4501 0.00000 410 5.4928 0.00000 411 5.5218 0.00000 412 5.6123 0.00000 413 5.7225 0.00000 414 5.7648 0.00000 415 5.8006 0.00000 416 5.8999 0.00000 417 5.9250 0.00000 418 5.9529 0.00000 419 5.9773 0.00000 420 5.9874 0.00000 421 6.0051 0.00000 422 6.0139 0.00000 423 6.0218 0.00000 424 6.0417 0.00000 425 6.1274 0.00000 426 6.2226 0.00000 427 6.2770 0.00000 428 6.4291 0.00000 429 6.4627 0.00000 430 6.4897 0.00000 431 6.5606 0.00000 432 6.6169 0.00000 433 6.6582 0.00000 434 6.7117 0.00000 435 6.7623 0.00000 436 6.7919 0.00000 437 6.8183 0.00000 438 6.8656 0.00000 439 6.9127 0.00000 440 6.9394 0.00000 441 6.9609 0.00000 442 7.0083 0.00000 443 7.0354 0.00000 444 7.0779 0.00000 445 7.1759 0.00000 446 7.2499 0.00000 447 7.3331 0.00000 448 7.5698 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3792 1.00000 3 -20.9244 1.00000 4 -20.7290 1.00000 5 -12.6469 1.00000 6 -9.6858 1.00000 7 -9.5590 1.00000 8 -9.3268 1.00000 9 -8.8825 1.00000 10 -8.2723 1.00000 11 -8.2707 1.00000 12 -8.2103 1.00000 13 -7.6377 1.00000 14 -7.5136 1.00000 15 -7.3816 1.00000 16 -7.3787 1.00000 17 -7.2623 1.00000 18 -7.2463 1.00000 19 -7.0741 1.00000 20 -7.0556 1.00000 21 -7.0482 1.00000 22 -7.0426 1.00000 23 -7.0318 1.00000 24 -6.8680 1.00000 25 -6.8608 1.00000 26 -6.8062 1.00000 27 -6.7086 1.00000 28 -6.7060 1.00000 29 -6.6700 1.00000 30 -6.6414 1.00000 31 -6.6389 1.00000 32 -6.5615 1.00000 33 -6.5386 1.00000 34 -6.5029 1.00000 35 -6.4494 1.00000 36 -6.4229 1.00000 37 -6.4146 1.00000 38 -6.3634 1.00000 39 -6.3133 1.00000 40 -6.3043 1.00000 41 -6.2970 1.00000 42 -6.2816 1.00000 43 -6.2620 1.00000 44 -6.1718 1.00000 45 -6.1665 1.00000 46 -6.1512 1.00000 47 -6.1123 1.00000 48 -6.0569 1.00000 49 -6.0499 1.00000 50 -5.9932 1.00000 51 -5.9884 1.00000 52 -5.9676 1.00000 53 -5.9611 1.00000 54 -5.9444 1.00000 55 -5.9382 1.00000 56 -5.9261 1.00000 57 -5.9173 1.00000 58 -5.9019 1.00000 59 -5.8980 1.00000 60 -5.8912 1.00000 61 -5.8878 1.00000 62 -5.8865 1.00000 63 -5.8818 1.00000 64 -5.8098 1.00000 65 -5.8033 1.00000 66 -5.7418 1.00000 67 -5.7317 1.00000 68 -5.6887 1.00000 69 -5.6659 1.00000 70 -5.6338 1.00000 71 -5.5937 1.00000 72 -5.5550 1.00000 73 -5.5506 1.00000 74 -5.5451 1.00000 75 -5.5187 1.00000 76 -5.4787 1.00000 77 -5.4738 1.00000 78 -5.3514 1.00000 79 -5.3483 1.00000 80 -5.2462 1.00000 81 -5.2378 1.00000 82 -5.1889 1.00000 83 -5.1775 1.00000 84 -5.1377 1.00000 85 -5.1331 1.00000 86 -5.1157 1.00000 87 -5.0359 1.00000 88 -5.0236 1.00000 89 -5.0163 1.00000 90 -5.0064 1.00000 91 -4.9924 1.00000 92 -4.9691 1.00000 93 -4.9534 1.00000 94 -4.9309 1.00000 95 -4.9221 1.00000 96 -4.9029 1.00000 97 -4.8387 1.00000 98 -4.8358 1.00000 99 -4.7866 1.00000 100 -4.7740 1.00000 101 -4.7538 1.00000 102 -4.7280 1.00000 103 -4.7119 1.00000 104 -4.6903 1.00000 105 -4.6881 1.00000 106 -4.6731 1.00000 107 -4.6557 1.00000 108 -4.5827 1.00000 109 -4.5672 1.00000 110 -4.5527 1.00000 111 -4.5396 1.00000 112 -4.5122 1.00000 113 -4.5070 1.00000 114 -4.4867 1.00000 115 -4.4526 1.00000 116 -4.4321 1.00000 117 -4.3947 1.00000 118 -4.3343 1.00000 119 -4.3126 1.00000 120 -4.3047 1.00000 121 -4.2693 1.00000 122 -4.2514 1.00000 123 -4.1909 1.00000 124 -4.1796 1.00000 125 -4.1616 1.00000 126 -4.1166 1.00000 127 -4.1008 1.00000 128 -4.0964 1.00000 129 -4.0894 1.00000 130 -4.0714 1.00000 131 -4.0559 1.00000 132 -4.0001 1.00000 133 -3.9956 1.00000 134 -3.9928 1.00000 135 -3.9847 1.00000 136 -3.9690 1.00000 137 -3.9395 1.00000 138 -3.9380 1.00000 139 -3.9258 1.00000 140 -3.9105 1.00000 141 -3.9014 1.00000 142 -3.8829 1.00000 143 -3.8714 1.00000 144 -3.8270 1.00000 145 -3.8159 1.00000 146 -3.8072 1.00000 147 -3.7144 1.00000 148 -3.7084 1.00000 149 -3.6956 1.00000 150 -3.6917 1.00000 151 -3.6860 1.00000 152 -3.6833 1.00000 153 -3.6565 1.00000 154 -3.6151 1.00000 155 -3.6118 1.00000 156 -3.5911 1.00000 157 -3.5751 1.00000 158 -3.5704 1.00000 159 -3.5512 1.00000 160 -3.5428 1.00000 161 -3.5348 1.00000 162 -3.5082 1.00000 163 -3.4962 1.00000 164 -3.4905 1.00000 165 -3.4858 1.00000 166 -3.4789 1.00000 167 -3.4708 1.00000 168 -3.4515 1.00000 169 -3.4454 1.00000 170 -3.4330 1.00000 171 -3.3819 1.00000 172 -3.3778 1.00000 173 -3.3575 1.00000 174 -3.3518 1.00000 175 -3.3434 1.00000 176 -3.3363 1.00000 177 -3.3210 1.00000 178 -3.3153 1.00000 179 -3.3011 1.00000 180 -3.2911 1.00000 181 -3.2875 1.00000 182 -3.2300 1.00000 183 -3.2209 1.00000 184 -3.2053 1.00000 185 -3.1833 1.00000 186 -3.1753 1.00000 187 -3.1689 1.00000 188 -3.1596 1.00000 189 -3.1397 1.00000 190 -3.1380 1.00000 191 -3.1350 1.00000 192 -3.1168 1.00000 193 -3.1090 1.00000 194 -3.1052 1.00000 195 -3.1011 1.00000 196 -3.0914 1.00000 197 -3.0729 1.00000 198 -3.0375 1.00000 199 -3.0275 1.00000 200 -2.9458 1.00000 201 -2.9259 1.00000 202 -2.9206 1.00000 203 -2.8549 1.00000 204 -2.8489 1.00000 205 -2.8364 1.00000 206 -2.8227 1.00000 207 -2.8170 1.00000 208 -2.8002 1.00000 209 -2.7320 1.00000 210 -2.7237 1.00000 211 -2.7104 1.00000 212 -2.7059 1.00000 213 -2.6938 1.00000 214 -2.6526 1.00000 215 -2.5555 1.00000 216 -2.5462 1.00000 217 -2.5409 1.00000 218 -2.5385 1.00000 219 -2.5242 1.00000 220 -2.4919 1.00000 221 -2.4450 1.00000 222 -2.3781 1.00000 223 -2.3760 1.00000 224 -2.3660 1.00000 225 -2.3615 1.00000 226 -2.3586 1.00000 227 -2.3555 1.00000 228 -2.3472 1.00000 229 -2.3454 1.00000 230 -2.3443 1.00000 231 -2.3335 1.00000 232 -2.3200 1.00000 233 -2.3021 1.00000 234 -2.2628 1.00000 235 -2.2619 1.00000 236 -2.2535 1.00000 237 -2.2419 1.00000 238 -2.1720 1.00000 239 -2.1634 1.00000 240 -2.1590 1.00000 241 -2.1464 1.00000 242 -2.1120 1.00000 243 -2.0865 1.00000 244 -2.0663 1.00000 245 -2.0142 1.00000 246 -1.9864 1.00000 247 -1.9571 1.00000 248 -1.9529 1.00000 249 -1.9069 1.00000 250 -1.9033 1.00000 251 -1.8972 1.00000 252 -1.8772 1.00000 253 -1.7962 1.00000 254 -1.7919 1.00000 255 -1.7762 1.00000 256 -1.7624 1.00000 257 -1.7021 1.00000 258 -1.6989 1.00000 259 -1.6075 1.00000 260 -1.5990 1.00000 261 -1.5918 1.00000 262 -1.5739 1.00000 263 -1.5669 1.00000 264 -1.5522 1.00000 265 -1.5463 1.00000 266 -1.5075 1.00000 267 -1.4943 1.00000 268 -1.4151 1.00000 269 -1.4054 1.00000 270 -1.3947 1.00000 271 -1.3847 1.00000 272 -1.3802 1.00000 273 -1.3754 1.00000 274 -1.3302 1.00000 275 -1.3258 1.00000 276 -1.3109 1.00000 277 -1.3003 1.00000 278 -1.2950 1.00000 279 -1.2873 1.00000 280 -1.2830 1.00000 281 -1.2673 1.00000 282 -1.2485 1.00000 283 -1.2437 1.00000 284 -1.2186 1.00000 285 -1.1965 1.00000 286 -1.1825 1.00000 287 -1.1723 1.00000 288 -1.1407 1.00000 289 -1.1173 1.00000 290 -1.0962 1.00000 291 -1.0914 1.00000 292 -1.0448 1.00000 293 -1.0375 1.00000 294 -1.0298 1.00000 295 -1.0254 1.00000 296 -1.0124 1.00000 297 -0.9753 1.00000 298 -0.8707 1.00000 299 -0.8602 1.00000 300 -0.8329 1.00000 301 -0.8245 1.00000 302 -0.8119 1.00000 303 -0.8076 1.00000 304 -0.7803 1.00000 305 -0.7630 1.00000 306 -0.7380 1.00000 307 -0.7040 1.00000 308 -0.6925 1.00000 309 -0.6745 1.00000 310 -0.6439 1.00000 311 -0.6243 1.00000 312 -0.6216 1.00000 313 -0.5976 1.00000 314 -0.5727 1.00000 315 -0.5567 1.00000 316 -0.5514 1.00000 317 -0.5144 1.00000 318 -0.5031 1.00000 319 -0.4964 1.00000 320 -0.4849 1.00000 321 -0.4441 1.00000 322 -0.4324 1.00000 323 -0.4044 1.00000 324 -0.3979 1.00000 325 -0.3799 1.00000 326 -0.3763 1.00000 327 -0.3713 1.00000 328 -0.3591 1.00001 329 -0.3533 1.00001 330 -0.3277 1.00024 331 -0.3195 1.00054 332 -0.3123 1.00106 333 -0.3101 1.00129 334 -0.2905 1.00608 335 -0.2889 1.00676 336 -0.2369 1.02624 337 -0.1954 0.65012 338 -0.1789 0.37519 339 -0.1672 0.20057 340 -0.1583 0.09810 341 -0.1193 -0.03369 342 -0.1124 -0.02856 343 -0.1083 -0.02490 344 -0.1070 -0.02367 345 -0.1013 -0.01849 346 -0.0946 -0.01311 347 -0.0780 -0.00450 348 -0.0760 -0.00388 349 0.0536 -0.00000 350 0.0766 -0.00000 351 0.0820 -0.00000 352 0.1078 -0.00000 353 0.1240 -0.00000 354 0.1373 -0.00000 355 0.1518 -0.00000 356 0.1538 -0.00000 357 0.3734 -0.00000 358 0.4678 -0.00000 359 0.4808 -0.00000 360 0.4839 -0.00000 361 0.5710 -0.00000 362 0.6345 -0.00000 363 0.6546 -0.00000 364 0.6682 -0.00000 365 0.7741 -0.00000 366 1.3042 0.00000 367 1.4163 0.00000 368 1.4253 0.00000 369 1.5171 0.00000 370 1.5729 0.00000 371 1.6858 0.00000 372 1.7496 0.00000 373 1.7874 0.00000 374 1.7912 0.00000 375 1.8880 0.00000 376 2.0121 0.00000 377 2.1095 0.00000 378 2.1199 0.00000 379 2.2875 0.00000 380 2.3026 0.00000 381 2.7186 0.00000 382 2.7790 0.00000 383 2.8011 0.00000 384 2.8472 0.00000 385 3.0027 0.00000 386 3.0783 0.00000 387 3.3266 0.00000 388 3.3348 0.00000 389 3.3437 0.00000 390 3.3779 0.00000 391 3.4776 0.00000 392 3.8221 0.00000 393 3.8611 0.00000 394 3.9865 0.00000 395 4.0104 0.00000 396 4.0627 0.00000 397 4.1165 0.00000 398 4.1312 0.00000 399 4.2492 0.00000 400 4.2938 0.00000 401 4.8448 0.00000 402 4.9983 0.00000 403 5.0658 0.00000 404 5.0750 0.00000 405 5.2503 0.00000 406 5.2814 0.00000 407 5.3720 0.00000 408 5.4040 0.00000 409 5.4478 0.00000 410 5.4766 0.00000 411 5.5202 0.00000 412 5.6388 0.00000 413 5.7505 0.00000 414 5.7726 0.00000 415 5.8256 0.00000 416 5.8805 0.00000 417 5.9168 0.00000 418 5.9379 0.00000 419 5.9757 0.00000 420 5.9930 0.00000 421 6.0073 0.00000 422 6.0231 0.00000 423 6.0315 0.00000 424 6.0853 0.00000 425 6.1181 0.00000 426 6.1597 0.00000 427 6.2538 0.00000 428 6.4054 0.00000 429 6.4638 0.00000 430 6.5026 0.00000 431 6.5231 0.00000 432 6.6433 0.00000 433 6.7024 0.00000 434 6.7457 0.00000 435 6.7737 0.00000 436 6.7896 0.00000 437 6.8106 0.00000 438 6.8389 0.00000 439 6.8829 0.00000 440 6.9406 0.00000 441 6.9481 0.00000 442 6.9947 0.00000 443 7.0138 0.00000 444 7.0918 0.00000 445 7.1284 0.00000 446 7.1770 0.00000 447 7.3120 0.00000 448 7.6641 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0125 1.00000 2 -21.3793 1.00000 3 -20.9244 1.00000 4 -20.7291 1.00000 5 -12.6470 1.00000 6 -9.6834 1.00000 7 -9.3276 1.00000 8 -9.1002 1.00000 9 -9.0978 1.00000 10 -9.0921 1.00000 11 -7.8067 1.00000 12 -7.7619 1.00000 13 -7.7545 1.00000 14 -7.5402 1.00000 15 -7.4031 1.00000 16 -7.3972 1.00000 17 -7.3949 1.00000 18 -7.2483 1.00000 19 -6.9357 1.00000 20 -6.9279 1.00000 21 -6.9262 1.00000 22 -6.9237 1.00000 23 -6.9170 1.00000 24 -6.9124 1.00000 25 -6.6637 1.00000 26 -6.6373 1.00000 27 -6.6340 1.00000 28 -6.6301 1.00000 29 -6.6259 1.00000 30 -6.6181 1.00000 31 -6.5740 1.00000 32 -6.5623 1.00000 33 -6.5605 1.00000 34 -6.5590 1.00000 35 -6.5548 1.00000 36 -6.5499 1.00000 37 -6.4828 1.00000 38 -6.4199 1.00000 39 -6.4177 1.00000 40 -6.4137 1.00000 41 -6.4094 1.00000 42 -6.4059 1.00000 43 -6.3707 1.00000 44 -6.3594 1.00000 45 -6.3549 1.00000 46 -6.2689 1.00000 47 -6.1213 1.00000 48 -6.1160 1.00000 49 -6.1125 1.00000 50 -6.1110 1.00000 51 -6.1058 1.00000 52 -6.1019 1.00000 53 -5.9920 1.00000 54 -5.9877 1.00000 55 -5.9811 1.00000 56 -5.9348 1.00000 57 -5.9233 1.00000 58 -5.9185 1.00000 59 -5.9172 1.00000 60 -5.9143 1.00000 61 -5.9015 1.00000 62 -5.7050 1.00000 63 -5.6416 1.00000 64 -5.6317 1.00000 65 -5.6189 1.00000 66 -5.6133 1.00000 67 -5.6123 1.00000 68 -5.6098 1.00000 69 -5.6044 1.00000 70 -5.6014 1.00000 71 -5.5941 1.00000 72 -5.5698 1.00000 73 -5.5667 1.00000 74 -5.5316 1.00000 75 -5.4805 1.00000 76 -5.4757 1.00000 77 -5.4698 1.00000 78 -5.4627 1.00000 79 -5.4621 1.00000 80 -5.4568 1.00000 81 -5.3560 1.00000 82 -5.3476 1.00000 83 -5.3406 1.00000 84 -5.1444 1.00000 85 -5.1347 1.00000 86 -5.1235 1.00000 87 -5.0563 1.00000 88 -5.0262 1.00000 89 -4.9991 1.00000 90 -4.9981 1.00000 91 -4.9956 1.00000 92 -4.9920 1.00000 93 -4.9857 1.00000 94 -4.9834 1.00000 95 -4.9792 1.00000 96 -4.9670 1.00000 97 -4.9483 1.00000 98 -4.9268 1.00000 99 -4.8601 1.00000 100 -4.8450 1.00000 101 -4.8442 1.00000 102 -4.7532 1.00000 103 -4.6976 1.00000 104 -4.6592 1.00000 105 -4.6543 1.00000 106 -4.6512 1.00000 107 -4.6443 1.00000 108 -4.6334 1.00000 109 -4.6273 1.00000 110 -4.5534 1.00000 111 -4.4976 1.00000 112 -4.4941 1.00000 113 -4.4471 1.00000 114 -4.3701 1.00000 115 -4.3666 1.00000 116 -4.3297 1.00000 117 -4.2873 1.00000 118 -4.2737 1.00000 119 -4.2689 1.00000 120 -4.2653 1.00000 121 -4.2639 1.00000 122 -4.2612 1.00000 123 -4.2595 1.00000 124 -4.2542 1.00000 125 -4.2508 1.00000 126 -4.2470 1.00000 127 -4.2436 1.00000 128 -4.2268 1.00000 129 -4.1180 1.00000 130 -3.9821 1.00000 131 -3.9692 1.00000 132 -3.9673 1.00000 133 -3.9438 1.00000 134 -3.9378 1.00000 135 -3.9355 1.00000 136 -3.9303 1.00000 137 -3.9179 1.00000 138 -3.9063 1.00000 139 -3.8856 1.00000 140 -3.8742 1.00000 141 -3.8025 1.00000 142 -3.7979 1.00000 143 -3.7851 1.00000 144 -3.7825 1.00000 145 -3.7784 1.00000 146 -3.7695 1.00000 147 -3.7037 1.00000 148 -3.6983 1.00000 149 -3.6958 1.00000 150 -3.6912 1.00000 151 -3.6889 1.00000 152 -3.6873 1.00000 153 -3.6817 1.00000 154 -3.6682 1.00000 155 -3.6571 1.00000 156 -3.6305 1.00000 157 -3.6186 1.00000 158 -3.6145 1.00000 159 -3.6101 1.00000 160 -3.6041 1.00000 161 -3.5915 1.00000 162 -3.5575 1.00000 163 -3.5442 1.00000 164 -3.5390 1.00000 165 -3.5031 1.00000 166 -3.4735 1.00000 167 -3.4662 1.00000 168 -3.4304 1.00000 169 -3.4079 1.00000 170 -3.4056 1.00000 171 -3.4013 1.00000 172 -3.3971 1.00000 173 -3.3948 1.00000 174 -3.3920 1.00000 175 -3.3871 1.00000 176 -3.3864 1.00000 177 -3.3732 1.00000 178 -3.3590 1.00000 179 -3.3500 1.00000 180 -3.3460 1.00000 181 -3.3104 1.00000 182 -3.3085 1.00000 183 -3.3036 1.00000 184 -3.2598 1.00000 185 -3.2533 1.00000 186 -3.2407 1.00000 187 -3.2254 1.00000 188 -3.2215 1.00000 189 -3.2053 1.00000 190 -3.1653 1.00000 191 -3.1612 1.00000 192 -3.0956 1.00000 193 -3.0897 1.00000 194 -3.0721 1.00000 195 -3.0678 1.00000 196 -3.0557 1.00000 197 -2.9889 1.00000 198 -2.9697 1.00000 199 -2.9600 1.00000 200 -2.9580 1.00000 201 -2.9499 1.00000 202 -2.9371 1.00000 203 -2.8933 1.00000 204 -2.8847 1.00000 205 -2.8590 1.00000 206 -2.8083 1.00000 207 -2.7852 1.00000 208 -2.7801 1.00000 209 -2.6957 1.00000 210 -2.6878 1.00000 211 -2.6617 1.00000 212 -2.6512 1.00000 213 -2.4696 1.00000 214 -2.4134 1.00000 215 -2.4025 1.00000 216 -2.3788 1.00000 217 -2.3344 1.00000 218 -2.3302 1.00000 219 -2.3243 1.00000 220 -2.3219 1.00000 221 -2.3185 1.00000 222 -2.3110 1.00000 223 -2.2888 1.00000 224 -2.2820 1.00000 225 -2.2771 1.00000 226 -2.2275 1.00000 227 -2.2204 1.00000 228 -2.2168 1.00000 229 -2.2060 1.00000 230 -2.1806 1.00000 231 -2.1795 1.00000 232 -2.1702 1.00000 233 -2.1655 1.00000 234 -2.1594 1.00000 235 -2.1488 1.00000 236 -2.1432 1.00000 237 -2.1341 1.00000 238 -2.1280 1.00000 239 -2.0549 1.00000 240 -2.0457 1.00000 241 -2.0408 1.00000 242 -2.0339 1.00000 243 -2.0305 1.00000 244 -2.0280 1.00000 245 -2.0133 1.00000 246 -1.9851 1.00000 247 -1.9240 1.00000 248 -1.9070 1.00000 249 -1.9055 1.00000 250 -1.8979 1.00000 251 -1.8938 1.00000 252 -1.8883 1.00000 253 -1.8767 1.00000 254 -1.8681 1.00000 255 -1.8476 1.00000 256 -1.8404 1.00000 257 -1.8283 1.00000 258 -1.8128 1.00000 259 -1.7995 1.00000 260 -1.7945 1.00000 261 -1.7889 1.00000 262 -1.5710 1.00000 263 -1.5542 1.00000 264 -1.5119 1.00000 265 -1.4561 1.00000 266 -1.4500 1.00000 267 -1.4434 1.00000 268 -1.4028 1.00000 269 -1.3964 1.00000 270 -1.3908 1.00000 271 -1.3877 1.00000 272 -1.3847 1.00000 273 -1.3605 1.00000 274 -1.2945 1.00000 275 -1.2893 1.00000 276 -1.2677 1.00000 277 -1.1861 1.00000 278 -1.1801 1.00000 279 -1.1746 1.00000 280 -1.1688 1.00000 281 -1.1655 1.00000 282 -1.1650 1.00000 283 -1.1527 1.00000 284 -1.1462 1.00000 285 -1.1172 1.00000 286 -1.0602 1.00000 287 -1.0472 1.00000 288 -1.0319 1.00000 289 -1.0232 1.00000 290 -1.0195 1.00000 291 -1.0170 1.00000 292 -1.0126 1.00000 293 -1.0038 1.00000 294 -0.9999 1.00000 295 -0.9948 1.00000 296 -0.9901 1.00000 297 -0.9722 1.00000 298 -0.9644 1.00000 299 -0.9631 1.00000 300 -0.9546 1.00000 301 -0.9100 1.00000 302 -0.9029 1.00000 303 -0.8715 1.00000 304 -0.7921 1.00000 305 -0.7284 1.00000 306 -0.7256 1.00000 307 -0.7131 1.00000 308 -0.7044 1.00000 309 -0.6993 1.00000 310 -0.6578 1.00000 311 -0.6064 1.00000 312 -0.6029 1.00000 313 -0.5961 1.00000 314 -0.5343 1.00000 315 -0.5272 1.00000 316 -0.5199 1.00000 317 -0.5161 1.00000 318 -0.5131 1.00000 319 -0.4974 1.00000 320 -0.4883 1.00000 321 -0.4817 1.00000 322 -0.4728 1.00000 323 -0.4318 1.00000 324 -0.4240 1.00000 325 -0.4174 1.00000 326 -0.4155 1.00000 327 -0.4089 1.00000 328 -0.4013 1.00000 329 -0.3847 1.00000 330 -0.3781 1.00000 331 -0.3704 1.00000 332 -0.3651 1.00000 333 -0.3636 1.00000 334 -0.3579 1.00001 335 -0.3537 1.00001 336 -0.3497 1.00002 337 -0.3473 1.00003 338 -0.3449 1.00003 339 -0.3404 1.00006 340 -0.3207 1.00048 341 -0.3104 1.00126 342 -0.3056 1.00190 343 -0.1894 0.55225 344 -0.0849 -0.00728 345 -0.0750 -0.00359 346 -0.0722 -0.00290 347 -0.0676 -0.00199 348 -0.0612 -0.00114 349 -0.0424 -0.00018 350 -0.0238 -0.00002 351 -0.0197 -0.00001 352 0.0112 -0.00000 353 0.2508 -0.00000 354 0.2533 -0.00000 355 0.2668 -0.00000 356 0.2702 -0.00000 357 0.2731 -0.00000 358 0.2789 -0.00000 359 0.4788 -0.00000 360 0.4850 -0.00000 361 0.4936 -0.00000 362 0.4965 -0.00000 363 0.5008 -0.00000 364 0.5025 -0.00000 365 0.6065 -0.00000 366 0.6221 -0.00000 367 0.6890 -0.00000 368 1.0289 -0.00000 369 1.0416 -0.00000 370 1.1613 0.00000 371 1.4881 0.00000 372 1.5263 0.00000 373 1.5474 0.00000 374 1.5510 0.00000 375 1.5627 0.00000 376 1.7058 0.00000 377 2.5522 0.00000 378 2.5836 0.00000 379 2.6512 0.00000 380 2.6960 0.00000 381 2.7201 0.00000 382 2.8553 0.00000 383 3.0979 0.00000 384 3.1076 0.00000 385 3.1124 0.00000 386 3.3796 0.00000 387 3.5753 0.00000 388 3.5832 0.00000 389 3.5927 0.00000 390 3.7919 0.00000 391 3.8220 0.00000 392 3.8369 0.00000 393 3.8569 0.00000 394 3.8630 0.00000 395 3.9667 0.00000 396 4.0396 0.00000 397 4.0523 0.00000 398 4.0757 0.00000 399 4.4447 0.00000 400 4.4555 0.00000 401 4.4767 0.00000 402 4.7009 0.00000 403 4.7447 0.00000 404 4.7615 0.00000 405 4.8011 0.00000 406 5.0844 0.00000 407 5.3260 0.00000 408 5.3581 0.00000 409 5.4209 0.00000 410 5.4831 0.00000 411 5.5348 0.00000 412 5.6755 0.00000 413 5.7489 0.00000 414 5.7838 0.00000 415 5.8060 0.00000 416 5.8277 0.00000 417 5.8865 0.00000 418 5.9276 0.00000 419 5.9918 0.00000 420 6.0400 0.00000 421 6.0567 0.00000 422 6.1069 0.00000 423 6.2241 0.00000 424 6.2654 0.00000 425 6.3185 0.00000 426 6.3533 0.00000 427 6.4040 0.00000 428 6.4586 0.00000 429 6.4925 0.00000 430 6.5128 0.00000 431 6.5383 0.00000 432 6.5912 0.00000 433 6.6415 0.00000 434 6.6603 0.00000 435 6.6834 0.00000 436 6.7635 0.00000 437 6.8140 0.00000 438 6.9169 0.00000 439 6.9863 0.00000 440 7.0259 0.00000 441 7.0505 0.00000 442 7.2678 0.00000 443 7.3958 0.00000 444 7.4223 0.00000 445 7.5178 0.00000 446 7.6093 0.00000 447 7.6890 0.00000 448 8.1475 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 -6.688 0.000 0.000 -0.012 0.000 -6.785 0.000 0.000 0.000 -6.572 -0.001 -0.001 -0.011 0.000 -6.672 -0.001 0.000 -0.001 -6.565 0.000 0.001 0.000 -0.001 -6.665 -0.012 -0.001 0.000 -6.575 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.001 0.000 -6.687 0.000 -0.011 0.001 -6.785 0.000 0.000 -0.012 0.000 -6.866 0.000 0.000 0.000 -6.672 -0.001 -0.000 -0.011 0.000 -6.756 -0.001 0.000 -0.001 -6.665 0.000 0.001 0.000 -0.001 -6.750 -0.012 -0.000 0.000 -6.675 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.001 0.000 -6.784 0.000 -0.011 0.001 0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.052 -0.000 0.001 0.000 0.000 -0.051 0.000 -0.001 -0.000 0.000 0.001 0.000 -0.001 -0.000 0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.001 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.001 -0.000 0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.004 0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.688 0.000 0.000 -0.012 0.000 -6.785 0.000 0.000 0.000 -6.572 -0.001 -0.001 -0.011 0.000 -6.672 -0.001 0.000 -0.001 -6.565 0.000 0.001 0.000 -0.001 -6.665 -0.012 -0.001 0.000 -6.575 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.001 0.000 -6.687 0.000 -0.011 0.001 -6.785 0.000 0.000 -0.012 0.000 -6.866 0.000 0.000 0.000 -6.672 -0.001 -0.000 -0.011 0.000 -6.756 -0.001 0.000 -0.001 -6.665 0.000 0.001 0.000 -0.001 -6.750 -0.012 -0.000 0.000 -6.675 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.001 0.000 -6.784 0.000 -0.011 0.001 0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.052 -0.000 0.001 0.000 0.000 -0.051 0.000 -0.001 -0.000 0.000 0.001 0.000 -0.001 -0.000 0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.001 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.001 -0.000 0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.004 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 3.185 -0.001 0.002 -0.235 0.001 -2.148 0.000 -0.001 0.050 -0.001 -0.001 0.001 -0.001 -0.000 -0.052 0.000 -0.001 4.061 -0.018 -0.007 -0.234 0.000 -2.264 0.012 0.004 0.058 -0.003 0.001 -0.272 -0.000 -0.001 0.016 0.002 -0.018 4.383 0.006 -0.002 -0.001 0.012 -2.806 -0.004 0.001 0.836 -0.136 -0.001 -0.335 0.000 -0.000 -0.235 -0.007 0.006 4.016 -0.002 0.058 0.004 -0.004 -2.235 0.001 0.001 -0.000 -0.000 -0.001 -0.274 0.000 0.001 -0.234 -0.002 -0.002 3.195 -0.001 0.049 0.001 0.001 -2.155 -0.002 0.001 -0.052 -0.001 -0.000 0.003 -2.148 0.000 -0.001 0.058 -0.001 2.744 -0.000 0.001 0.075 0.000 0.000 -0.000 0.000 0.000 0.051 -0.000 0.000 -2.264 0.012 0.004 0.049 -0.000 2.298 -0.008 -0.003 0.075 0.002 -0.001 0.259 0.000 0.001 -0.018 -0.001 0.012 -2.806 -0.004 0.001 0.001 -0.008 3.004 0.003 -0.001 -0.726 0.095 0.001 0.389 -0.000 -0.000 0.050 0.004 -0.004 -2.235 0.001 0.075 -0.003 0.003 2.279 -0.001 -0.001 -0.000 0.000 0.000 0.260 -0.000 -0.001 0.058 0.001 0.001 -2.155 0.000 0.075 -0.001 -0.001 2.750 0.000 0.000 0.051 0.001 0.000 -0.003 -0.001 -0.003 0.836 0.001 -0.002 0.000 0.002 -0.726 -0.001 0.000 2.332 -0.475 -0.000 0.194 -0.000 0.000 0.001 0.001 -0.136 -0.000 0.001 -0.000 -0.001 0.095 -0.000 0.000 -0.475 0.120 -0.000 -0.070 -0.000 0.000 -0.001 -0.272 -0.001 -0.000 -0.052 0.000 0.259 0.001 0.000 0.051 -0.000 -0.000 0.281 0.000 0.000 -0.015 -0.000 -0.000 -0.335 -0.001 -0.001 0.000 0.000 0.389 0.000 0.001 0.194 -0.070 0.000 0.156 0.000 -0.000 -0.052 -0.001 0.000 -0.274 -0.000 0.051 0.001 -0.000 0.260 0.000 -0.000 -0.000 0.000 0.000 0.281 -0.000 0.000 0.016 -0.000 0.000 0.003 -0.000 -0.018 -0.000 -0.000 -0.003 0.000 0.000 -0.015 -0.000 -0.000 0.001 0.000 0.000 0.008 0.000 0.000 0.000 -0.000 -0.021 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000 0.003 0.000 -0.000 0.016 0.000 -0.003 -0.000 -0.000 -0.018 0.000 0.000 0.000 -0.000 -0.000 -0.015 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.89475 E6 (eV) : -20.0461 E8 (eV) : -17.8486 % 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 393377.52748393042.30211************ -292.27380 -196.64091 178.07396 Hartree403642.03542403372.63685************ -237.03693 -141.30779 122.03084 E(xc) -2992.20000 -2992.33066 -3010.59383 -0.23785 -0.31059 0.19264 Local ************************815640.91866 527.25092 337.58277 -290.99883 n-local 307.17746 303.82363 251.63255 -0.24601 0.45358 2.01488 augment 3337.92138 3339.25436 3447.18566 0.17481 -0.47937 -0.61724 Kinetic 9874.30571 9874.87887 10144.25773 4.25217 2.02643 -9.06991 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.85469 -39.79900 -26.91464 0.02206 0.01185 -0.00584 ------------------------------------------------------------------------------------- Total -63.51311 -61.08356 -0.52667 1.90537 1.33597 1.62050 in kB -32.90342 -31.64477 -0.27285 0.98709 0.69211 0.83951 external pressure = -21.61 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 ----------------------------------------------------------------------------------------------- -.407E+00 -.362E+00 0.288E+04 0.398E+00 0.358E+00 -.288E+04 0.756E-02 0.450E-02 -.116E+01 -.373E-04 0.148E-04 0.116E-02 -.816E-01 -.211E+00 0.288E+04 0.750E-01 0.225E+00 -.288E+04 0.114E-01 -.469E-02 -.109E+01 -.126E-04 -.892E-04 0.117E-02 0.347E+00 -.497E+00 0.288E+04 -.334E+00 0.487E+00 -.288E+04 -.463E-02 0.152E-01 -.113E+01 0.471E-04 0.465E-04 0.125E-02 0.477E+00 0.106E+00 0.288E+04 -.479E+00 -.812E-01 -.288E+04 0.673E-02 -.154E-01 -.113E+01 0.616E-04 -.542E-04 0.120E-02 -.614E+00 -.185E+00 0.288E+04 0.584E+00 0.164E+00 -.288E+04 0.228E-01 0.204E-01 -.114E+01 -.152E-03 0.587E-04 0.110E-02 -.593E-01 0.105E+01 0.288E+04 0.647E-01 -.984E+00 -.288E+04 -.256E-02 -.497E-01 -.115E+01 -.388E-04 0.166E-04 0.106E-02 0.221E+00 -.435E-01 0.288E+04 -.166E+00 0.195E-01 -.288E+04 -.427E-01 0.253E-01 -.115E+01 0.274E-04 0.465E-04 0.118E-02 -.133E+00 0.114E+00 0.288E+04 0.112E+00 -.105E+00 -.288E+04 0.165E-01 -.123E-04 -.115E+01 -.366E-04 -.122E-03 0.115E-02 -.783E-01 0.317E+00 0.288E+04 0.984E-01 -.298E+00 -.288E+04 -.179E-01 -.974E-02 -.113E+01 -.472E-05 0.851E-05 0.110E-02 -.339E+00 -.455E+00 0.288E+04 0.332E+00 0.436E+00 -.288E+04 0.769E-03 0.242E-01 -.112E+01 -.105E-03 0.892E-04 0.114E-02 -.301E+00 -.962E-02 0.288E+04 0.300E+00 0.111E-01 -.288E+04 -.456E-02 0.345E-02 -.109E+01 -.442E-04 -.599E-04 0.110E-02 0.415E+00 -.394E+00 0.288E+04 -.406E+00 0.412E+00 -.288E+04 -.344E-02 -.131E-01 -.105E+01 0.956E-04 0.908E-04 0.121E-02 0.149E+00 0.682E+00 0.288E+04 -.122E+00 -.678E+00 -.288E+04 -.188E-01 0.347E-02 -.116E+01 0.308E-04 0.141E-04 0.116E-02 0.522E+00 0.542E-02 0.288E+04 -.500E+00 0.996E-02 -.288E+04 -.148E-01 -.133E-01 -.113E+01 0.113E-03 0.224E-04 0.124E-02 0.331E-01 0.306E+00 0.288E+04 -.427E-01 -.292E+00 -.288E+04 0.780E-02 -.107E-01 -.109E+01 0.459E-04 -.919E-04 0.120E-02 -.722E-01 -.181E+00 0.288E+04 0.413E-01 0.181E+00 -.288E+04 0.281E-01 -.502E-02 -.112E+01 0.111E-04 0.919E-05 0.118E-02 -.282E+00 -.106E+01 0.107E+04 0.296E+00 0.107E+01 -.107E+04 -.145E-01 -.201E-01 -.318E+00 -.782E-04 -.659E-04 0.371E-02 -.237E+01 -.112E-01 0.107E+04 0.238E+01 0.251E-01 -.107E+04 -.116E-01 -.260E-01 -.340E+00 -.110E-03 0.331E-04 0.384E-02 -.194E+01 -.227E+01 0.107E+04 0.192E+01 0.231E+01 -.107E+04 0.144E-01 -.270E-01 -.318E+00 -.136E-03 -.342E-04 0.379E-02 0.135E+01 0.241E+00 0.107E+04 -.131E+01 -.224E+00 -.107E+04 -.145E-01 -.170E-01 -.304E+00 -.479E-04 0.427E-04 0.385E-02 0.106E+00 0.607E+00 0.107E+04 -.113E+00 -.593E+00 -.107E+04 0.400E-02 -.186E-01 -.286E+00 -.993E-04 0.135E-04 0.377E-02 0.162E+01 0.222E+01 0.107E+04 -.160E+01 -.220E+01 -.107E+04 -.418E-02 -.172E-01 -.303E+00 0.891E-04 -.690E-04 0.393E-02 0.148E+00 -.147E+01 0.107E+04 -.142E+00 0.150E+01 -.107E+04 0.209E-03 -.205E-01 -.308E+00 0.871E-05 -.156E-03 0.390E-02 -.767E+00 0.133E+01 0.107E+04 0.802E+00 -.135E+01 -.107E+04 -.285E-01 -.148E-02 -.315E+00 -.376E-04 -.207E-05 0.389E-02 -.106E+01 -.352E+00 0.108E+04 0.100E+01 0.400E+00 -.108E+04 0.194E-01 -.348E-01 -.317E+00 -.353E-05 0.322E-04 0.388E-02 0.339E+00 -.388E+01 0.107E+04 -.336E+00 0.388E+01 -.107E+04 -.347E-01 -.293E-01 -.239E+00 0.948E-04 0.661E-05 0.392E-02 0.223E+01 0.894E+00 0.107E+04 -.225E+01 -.898E+00 -.107E+04 0.758E-02 0.990E-02 -.230E+00 0.162E-03 0.154E-04 0.393E-02 0.200E+01 -.272E+01 0.107E+04 -.199E+01 0.271E+01 -.107E+04 0.909E-02 -.207E-01 -.242E+00 0.121E-03 -.142E-04 0.383E-02 -.182E+01 0.259E+01 0.107E+04 0.181E+01 -.257E+01 -.107E+04 -.198E-02 -.143E-01 -.343E+00 -.650E-04 0.170E-03 0.386E-02 0.521E-01 0.151E+01 0.107E+04 -.604E-01 -.153E+01 -.107E+04 -.750E-03 -.177E-02 -.339E+00 -.365E-04 0.310E-04 0.372E-02 0.998E+00 0.367E+01 0.107E+04 -.104E+01 -.365E+01 -.107E+04 0.248E-01 -.175E-01 -.299E+00 0.136E-04 0.119E-03 0.389E-02 -.234E+00 0.197E+00 0.107E+04 0.249E+00 -.293E+00 -.107E+04 -.123E-01 0.385E-01 -.347E+00 0.128E-03 -.120E-03 0.385E-02 0.135E+02 0.175E+02 -.750E+03 -.134E+02 -.174E+02 0.750E+03 -.529E-01 -.796E-01 0.343E+00 0.843E-04 0.172E-04 0.371E-02 0.181E+02 -.165E+01 -.752E+03 -.180E+02 0.169E+01 0.752E+03 -.159E+00 -.581E-01 0.236E+00 0.129E-03 0.140E-04 0.378E-02 0.679E+01 0.877E+01 -.763E+03 -.681E+01 -.874E+01 0.763E+03 -.334E-02 -.367E-01 0.515E+00 -.601E-04 -.670E-04 0.386E-02 -.157E+01 -.297E+01 -.760E+03 0.156E+01 0.291E+01 0.760E+03 0.351E-02 0.597E-01 0.520E+00 -.101E-03 -.141E-03 0.379E-02 0.484E+01 0.140E+02 -.763E+03 -.481E+01 -.140E+02 0.763E+03 -.212E-01 -.143E-01 0.464E+00 -.641E-04 0.185E-03 0.372E-02 -.545E+01 -.775E+01 -.769E+03 0.542E+01 0.773E+01 0.769E+03 0.265E-01 0.961E-02 0.484E+00 -.156E-03 -.405E-04 0.370E-02 0.257E+01 0.333E+01 -.771E+03 -.258E+01 -.333E+01 0.770E+03 0.139E-01 0.350E-02 0.488E+00 -.129E-03 -.889E-05 0.373E-02 0.715E+01 -.457E+01 -.764E+03 -.711E+01 0.458E+01 0.764E+03 -.300E-01 -.150E-02 0.450E+00 0.103E-03 -.700E-04 0.378E-02 -.167E+02 -.784E+01 -.741E+03 0.167E+02 0.778E+01 0.741E+03 0.600E-01 0.413E-01 0.511E+00 -.382E-04 -.121E-03 0.366E-02 -.682E+01 0.157E+02 -.737E+03 0.685E+01 -.156E+02 0.737E+03 0.339E-02 -.820E-01 0.536E+00 0.238E-04 0.110E-03 0.373E-02 0.338E+00 -.712E+01 -.738E+03 -.496E+00 0.724E+01 0.738E+03 0.143E+00 -.962E-01 0.171E+00 0.108E-04 0.459E-04 0.365E-02 -.131E+02 0.629E+01 -.760E+03 0.130E+02 -.628E+01 0.760E+03 0.257E-01 0.147E-01 0.477E+00 -.475E-04 0.180E-04 0.393E-02 -.669E+01 -.188E+02 -.753E+03 0.666E+01 0.187E+02 0.753E+03 0.379E-01 0.659E-01 0.464E+00 -.169E-03 0.622E-04 0.368E-02 -.414E+01 -.288E+01 -.768E+03 0.409E+01 0.289E+01 0.768E+03 0.517E-01 0.849E-03 0.517E+00 0.175E-04 -.965E-04 0.395E-02 0.491E+01 -.195E+02 -.763E+03 -.488E+01 0.191E+02 0.764E+03 -.146E-01 0.296E+00 0.163E+00 0.220E-03 -.227E-04 0.383E-02 -.336E+01 0.755E+01 -.759E+03 0.340E+01 -.751E+01 0.758E+03 -.387E-01 -.433E-01 0.552E+00 0.176E-03 0.120E-03 0.391E-02 0.283E+02 0.654E+02 -.243E+04 -.280E+02 -.658E+02 0.243E+04 -.339E+00 0.377E+00 0.121E+01 0.115E-04 -.137E-04 0.112E-02 0.349E+02 0.600E+02 -.260E+04 -.349E+02 -.601E+02 0.260E+04 0.130E-01 0.121E+00 0.104E+01 -.338E-04 0.109E-03 0.105E-02 0.778E+02 0.553E+02 -.254E+04 -.781E+02 -.560E+02 0.254E+04 0.309E+00 0.540E+00 0.136E+01 0.479E-05 0.158E-05 0.113E-02 -.275E+01 0.817E+02 -.256E+04 0.275E+01 -.817E+02 0.256E+04 -.131E-01 0.372E-01 0.749E+00 0.166E-03 0.148E-03 0.114E-02 0.352E+02 -.774E+02 -.242E+04 -.349E+02 0.778E+02 0.242E+04 -.382E+00 -.621E+00 0.195E+01 0.428E-04 0.844E-04 0.999E-03 0.191E+02 -.261E+02 -.260E+04 -.193E+02 0.264E+02 0.260E+04 0.153E+00 -.305E+00 0.100E+01 0.248E-03 0.467E-04 0.108E-02 0.538E+02 -.184E+02 -.258E+04 -.544E+02 0.185E+02 0.258E+04 0.579E+00 -.591E-01 0.136E+01 0.241E-04 -.840E-04 0.113E-02 0.844E+01 0.589E+01 -.263E+04 -.848E+01 -.587E+01 0.263E+04 0.435E-01 -.116E-01 0.975E+00 0.258E-04 -.162E-04 0.110E-02 0.613E+01 0.101E+02 -.263E+04 -.613E+01 -.102E+02 0.263E+04 0.126E-01 0.597E-01 0.982E+00 -.211E-03 -.422E-04 0.995E-03 -.218E+02 0.133E+02 -.261E+04 0.218E+02 -.133E+02 0.261E+04 0.664E-01 0.263E-01 0.996E+00 -.159E-03 -.130E-03 0.110E-02 -.381E+02 0.246E+02 -.261E+04 0.381E+02 -.246E+02 0.261E+04 -.306E-01 0.392E-02 0.927E+00 0.779E-04 0.533E-04 0.106E-02 -.883E+02 0.249E+02 -.249E+04 0.882E+02 -.251E+02 0.249E+04 0.574E-01 0.172E+00 0.230E+00 0.142E-03 -.156E-03 0.111E-02 -.200E+02 -.399E+02 -.262E+04 0.199E+02 0.399E+02 0.262E+04 0.195E-01 0.482E-01 0.977E+00 -.177E-03 0.481E-04 0.988E-03 -.424E+02 -.876E+02 -.246E+04 0.429E+02 0.874E+02 0.246E+04 -.492E+00 0.184E+00 -.188E+00 -.837E-04 0.200E-04 0.108E-02 -.812E+01 -.676E+02 -.259E+04 0.831E+01 0.678E+02 0.259E+04 -.192E+00 -.214E+00 0.909E+00 -.985E-04 0.993E-04 0.960E-03 -.547E+02 -.360E+02 -.259E+04 0.547E+02 0.360E+02 0.259E+04 -.907E-02 -.180E-02 0.971E+00 0.243E-04 -.179E-03 0.112E-02 -.122E+02 0.336E+02 -.232E+03 0.120E+02 -.343E+02 0.227E+03 0.644E+00 0.642E+00 0.620E+01 -.526E-05 0.244E-04 -.111E-03 -.198E+02 -.244E+02 -.235E+03 0.199E+02 0.244E+02 0.230E+03 -.193E+00 -.149E+00 0.574E+01 -.687E-05 -.286E-04 -.902E-04 0.109E+01 0.252E+02 -.308E+03 0.147E+01 -.287E+02 0.309E+03 -.333E+01 0.387E+01 -.142E+01 0.251E-04 -.102E-04 -.135E-03 -.229E+02 -.907E+02 -.339E+03 0.270E+02 0.985E+02 0.342E+03 -.410E+01 -.701E+01 -.274E+01 0.137E-04 -.470E-04 -.169E-03 -.158E+03 -.282E+03 -.176E+04 0.174E+03 0.317E+03 0.177E+04 -.146E+02 -.336E+02 -.141E+02 -.561E-04 -.243E-03 -.885E-03 0.190E+03 -.648E+02 -.188E+04 -.230E+03 0.520E+02 0.187E+04 0.404E+02 0.126E+02 0.901E+01 0.184E-03 -.123E-03 -.869E-03 -.217E+03 0.225E+03 -.176E+04 0.246E+03 -.244E+03 0.178E+04 -.301E+02 0.192E+02 -.220E+02 -.122E-03 0.185E-03 -.940E-03 0.256E+03 0.131E+03 -.175E+04 -.298E+03 -.141E+03 0.173E+04 0.404E+02 0.743E+01 0.147E+02 0.181E-03 0.196E-04 -.887E-03 -.393E+02 0.552E+02 -.194E+04 0.354E+02 -.535E+02 0.196E+04 0.535E+01 -.139E+01 -.160E+02 0.828E-05 -.131E-04 -.100E-02 ----------------------------------------------------------------------------------------------- -.343E+02 -.187E+01 0.209E+02 0.227E-12 -.313E-12 0.118E-10 0.343E+02 0.187E+01 -.211E+02 0.228E-03 -.240E-03 0.153E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95616 6.34393 0.06982 -0.001582 0.000669 -0.142796 9.57046 8.74473 0.06979 0.004740 0.009535 -0.141583 8.18495 6.34401 0.07114 0.008807 0.005024 -0.108430 6.79898 8.74488 0.07109 0.004879 0.009322 -0.108696 12.34154 3.94327 0.06975 -0.006691 -0.000849 -0.141533 10.95632 1.54378 0.06934 0.002818 0.014000 -0.147951 9.57109 3.94339 0.06991 0.011945 0.001363 -0.136889 2.64072 1.54323 0.06921 -0.004386 0.009585 -0.160115 15.11372 8.74484 0.07101 0.002090 0.009620 -0.106865 13.72740 6.34394 0.07086 -0.006758 0.004991 -0.119786 12.34171 8.74434 0.07081 -0.005143 0.004906 -0.121279 5.41292 6.34414 0.07014 0.004750 0.004736 -0.125538 8.18487 1.54324 0.06983 0.008413 0.007175 -0.138563 6.79911 3.94333 0.07122 0.008149 0.001985 -0.103452 5.41253 1.54305 0.07095 -0.001786 0.002260 -0.117365 4.02646 3.94306 0.07090 -0.002861 -0.004970 -0.117870 12.34196 7.14393 2.34897 0.000001 -0.003644 0.071827 10.95613 4.74296 2.34891 -0.001503 -0.012047 0.070797 9.56999 7.14513 2.34829 -0.010162 0.014074 0.068883 13.72998 4.74396 2.34921 0.022087 0.000249 0.059556 10.95586 9.54392 2.34951 -0.003422 -0.004872 0.085593 4.02829 2.34352 2.34965 0.016260 -0.001002 0.077273 8.18497 9.54408 2.34758 0.005982 0.002409 0.041468 12.34257 2.34269 2.34778 0.007204 -0.014087 0.056230 8.18177 4.74441 2.35158 -0.036951 0.013520 0.119900 6.79663 7.14149 2.35266 -0.031844 -0.031530 0.145420 5.41232 4.74421 2.35320 -0.005176 0.005462 0.133026 15.11512 7.14167 2.35178 0.023603 -0.028016 0.122592 9.56979 2.34326 2.34931 -0.006006 -0.002229 0.073217 13.72719 9.54334 2.34896 -0.009153 -0.018124 0.073432 6.79714 2.34348 2.34994 -0.020135 0.001033 0.090876 16.49972 9.54125 2.35081 0.002591 -0.057613 0.114504 5.41656 3.13852 4.61314 -0.007099 -0.011154 0.012594 4.02931 5.53775 4.61348 -0.048539 -0.021075 -0.035610 2.63973 3.13685 4.59736 -0.029138 -0.005642 0.017053 12.33848 5.53183 4.59635 -0.008611 -0.003835 0.041355 6.79966 0.73767 4.60052 0.009372 0.008024 0.051336 10.95285 7.93453 4.60060 -0.000987 -0.008929 0.048703 4.02377 0.73632 4.59876 -0.001436 -0.000048 0.046967 13.72481 7.93860 4.59966 0.006372 0.009094 0.061937 9.56761 5.53263 4.60077 0.005195 -0.018742 0.069431 8.18276 3.14117 4.60484 0.033775 -0.007797 0.053317 6.79199 5.53877 4.62392 -0.015460 0.023568 0.082850 10.95320 3.13388 4.60250 -0.015319 0.020233 0.089919 8.18214 7.93692 4.59988 0.011422 0.012326 0.063524 1.24999 0.73618 4.59711 0.000590 0.000708 0.046158 5.41166 7.92633 4.61947 0.012212 -0.082691 0.202747 9.57065 0.73967 4.59583 -0.001931 -0.003444 0.055929 6.81093 3.91061 6.92014 -0.028387 -0.041399 -0.110643 5.40822 1.51657 6.90116 0.015954 0.046208 0.005065 4.00995 3.90720 6.89357 -0.011058 -0.096090 -0.166759 8.18191 1.52263 6.90848 -0.014740 0.034122 0.025618 5.39846 6.33005 6.93979 -0.068264 -0.212467 0.087613 15.09915 8.74571 6.89407 0.008895 -0.001058 0.010368 13.69878 6.33294 6.88743 -0.024419 -0.010227 -0.070761 12.33276 8.72996 6.90306 0.003629 0.013835 -0.019086 2.63554 1.52229 6.90066 0.013715 0.020949 -0.000324 12.33343 3.92386 6.90166 -0.001466 -0.001050 0.004622 10.95477 1.52679 6.90656 -0.015831 0.013045 -0.020027 9.57351 3.92246 6.92510 -0.041960 0.006617 0.036130 9.56747 8.72638 6.90352 -0.006382 0.000330 -0.023652 8.20352 6.33183 6.90809 -0.057357 -0.080399 0.125397 6.80648 8.73902 6.90095 -0.013153 -0.007969 0.012235 10.95241 6.32656 6.90637 -0.008648 -0.009276 -0.020429 8.79721 3.24198 9.21099 0.409632 -0.077668 0.992166 8.35650 5.60752 9.04098 -0.061758 -0.084032 0.861519 5.70496 5.15449 9.43481 -0.772739 0.341404 -0.250429 5.49374 6.67630 9.43973 -0.000547 0.823077 0.394424 8.35056 5.62269 10.09019 0.989707 1.947030 -0.653216 5.01924 5.89434 9.12769 0.595957 -0.199236 -0.298928 8.92835 3.31163 10.24093 -1.145707 -0.637743 -1.149089 6.49457 4.24363 10.16751 -1.167468 -1.966523 -0.124364 7.80298 4.34877 10.80620 1.471215 0.324987 0.078455 ----------------------------------------------------------------------------------- total drift: 0.000086 -0.000322 0.000014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2549267842 eV energy without entropy= -455.2549234494 energy(sigma->0) = -455.25492567 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.203 7.795 5 0.376 0.216 7.205 7.796 6 0.376 0.215 7.206 7.797 7 0.376 0.215 7.205 7.796 8 0.375 0.216 7.204 7.795 9 0.376 0.216 7.203 7.795 10 0.376 0.216 7.204 7.795 11 0.376 0.216 7.203 7.795 12 0.377 0.215 7.204 7.795 13 0.376 0.216 7.203 7.795 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.795 16 0.376 0.216 7.203 7.795 17 0.367 0.276 7.198 7.840 18 0.367 0.276 7.197 7.839 19 0.367 0.275 7.199 7.841 20 0.366 0.275 7.201 7.842 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.840 23 0.366 0.276 7.200 7.842 24 0.367 0.276 7.197 7.839 25 0.366 0.274 7.201 7.841 26 0.366 0.275 7.198 7.838 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.198 7.839 29 0.367 0.276 7.196 7.838 30 0.367 0.276 7.198 7.841 31 0.366 0.275 7.198 7.840 32 0.366 0.275 7.201 7.842 33 0.365 0.273 7.198 7.835 34 0.365 0.273 7.200 7.838 35 0.366 0.273 7.198 7.837 36 0.366 0.274 7.197 7.837 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.198 7.837 41 0.365 0.272 7.200 7.838 42 0.365 0.272 7.198 7.836 43 0.365 0.273 7.197 7.835 44 0.365 0.273 7.200 7.839 45 0.366 0.272 7.202 7.840 46 0.366 0.273 7.198 7.837 47 0.366 0.275 7.191 7.832 48 0.366 0.273 7.199 7.838 49 0.370 0.212 7.218 7.800 50 0.376 0.215 7.202 7.793 51 0.372 0.209 7.217 7.799 52 0.376 0.218 7.202 7.796 53 0.358 0.239 7.166 7.763 54 0.375 0.214 7.208 7.797 55 0.373 0.211 7.212 7.796 56 0.376 0.215 7.201 7.793 57 0.376 0.216 7.201 7.792 58 0.376 0.215 7.202 7.793 59 0.376 0.215 7.202 7.792 60 0.378 0.220 7.208 7.806 61 0.376 0.216 7.200 7.793 62 0.381 0.222 7.214 7.817 63 0.375 0.214 7.207 7.796 64 0.376 0.216 7.201 7.793 65 1.082 0.571 0.298 1.951 66 1.068 0.586 0.291 1.945 67 1.108 0.805 0.337 2.249 68 1.193 0.655 0.366 2.214 69 0.149 0.640 0.000 0.789 70 0.149 0.635 0.000 0.784 71 0.152 0.628 0.000 0.780 72 0.151 0.638 0.000 0.789 73 0.514 0.680 0.109 1.303 -------------------------------------------------- tot 29.28 21.53 462.27 513.07 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): 5690.214 User time (sec): 4439.247 System time (sec): 1250.968 Elapsed time (sec): 5693.010 Maximum memory used (kb): 214188. Average memory used (kb): N/A Minor page faults: 548636 Major page faults: 7 Voluntary context switches: 2938