vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.18 16:52:41 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 0.660 0.662 0.001- 3 2.77 7 2.77 10 2.77 11 2.77 2 2.77 5 2.77 17 2.79 18 2.80 19 2.80 2 0.410 0.912 0.001- 11 2.77 15 2.77 4 2.77 1 2.77 3 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.410 0.662 0.002- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.912 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.80 6 0.910 0.162 0.001- 5 2.77 8 2.77 7 2.77 13 2.77 9 2.77 4 2.77 29 2.79 24 2.80 32 2.80 7 0.660 0.412 0.001- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.79 29 2.80 25 2.80 8 0.160 0.162 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.79 28 2.80 10 0.910 0.662 0.001- 1 2.77 11 2.77 9 2.77 12 2.77 5 2.77 16 2.77 17 2.79 20 2.80 28 2.80 11 0.660 0.912 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.79 21 2.79 17 2.79 12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 10 2.77 3 2.77 4 2.77 28 2.80 26 2.80 27 2.80 13 0.660 0.162 0.001- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.80 31 2.80 14 0.410 0.412 0.002- 13 2.77 15 2.77 7 2.77 3 2.77 12 2.77 16 2.77 25 2.79 31 2.79 27 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.79 22 2.79 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.79 22 2.79 27 2.80 17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77 28 2.77 10 2.79 1 2.79 11 2.79 18 0.744 0.495 0.080- 36 2.75 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 20 2.77 25 2.77 5 2.79 7 2.79 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 41 2.77 17 2.77 25 2.77 26 2.77 18 2.77 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 36 2.76 34 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.79 10 2.80 5 2.80 21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 22 2.77 17 2.77 30 2.77 11 2.79 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 39 2.76 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77 21 2.77 15 2.79 16 2.79 8 2.80 23 0.244 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 22 2.77 32 2.77 26 2.78 4 2.79 2 2.79 8 2.79 24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77 32 2.78 5 2.80 8 2.80 6 2.80 25 0.493 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.77 29 2.78 14 2.79 3 2.80 7 2.80 26 0.243 0.745 0.080- 45 2.76 32 2.77 28 2.77 25 2.77 27 2.77 47 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.243 0.496 0.081- 34 2.76 43 2.76 28 2.77 33 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 16 2.80 14 2.80 12 2.80 28 0.994 0.745 0.080- 40 2.76 34 2.76 27 2.77 20 2.77 26 2.77 32 2.77 47 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.744 0.246 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 13 2.79 6 2.79 7 2.80 30 0.744 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.79 11 2.79 13 2.80 31 0.493 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 0.994 0.995 0.080- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 47 2.78 9 2.79 4 2.80 6 2.80 33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 34 2.77 37 2.77 42 2.77 35 2.77 39 2.78 51 2.78 49 2.80 50 2.80 34 0.077 0.578 0.158- 27 2.76 20 2.76 28 2.76 47 2.76 35 2.77 33 2.77 43 2.77 36 2.77 40 2.78 55 2.79 51 2.80 53 2.80 35 0.077 0.328 0.158- 24 2.76 22 2.76 51 2.77 20 2.77 34 2.77 36 2.77 39 2.77 33 2.77 46 2.77 44 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 55 2.78 40 2.78 64 2.80 58 2.81 37 0.577 0.079 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.828 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.79 54 2.80 56 2.80 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 43 2.77 38 2.78 45 2.78 64 2.80 62 2.80 60 2.83 42 0.577 0.328 0.158- 29 2.76 31 2.76 41 2.76 25 2.76 44 2.77 48 2.77 37 2.77 33 2.77 43 2.77 49 2.79 52 2.82 60 2.82 43 0.327 0.578 0.158- 47 2.76 27 2.76 25 2.77 33 2.77 26 2.77 34 2.77 41 2.77 45 2.77 42 2.77 53 2.80 62 2.81 49 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 42 2.77 41 2.77 48 2.77 18 2.77 36 2.77 46 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.80 61 2.80 62 2.82 46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77 47 2.78 57 2.80 59 2.80 63 2.80 47 0.078 0.827 0.158- 43 2.76 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 32 2.78 48 2.79 63 2.79 54 2.79 53 2.80 48 0.827 0.079 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 37 2.77 42 2.77 46 2.77 40 2.77 47 2.79 59 2.80 54 2.80 52 2.81 49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.77 62 2.78 42 2.79 53 2.80 33 2.80 51 2.81 43 2.81 50 0.411 0.160 0.237- 56 2.76 61 2.77 51 2.77 52 2.77 49 2.77 57 2.78 37 2.79 39 2.80 33 2.80 51 0.161 0.408 0.236- 57 2.75 58 2.76 35 2.77 50 2.77 33 2.78 53 2.79 34 2.80 55 2.80 49 2.81 52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.82 53 0.160 0.660 0.237- 68 2.58 54 2.79 55 2.79 63 2.79 62 2.79 51 2.79 47 2.80 49 2.80 43 2.80 34 2.80 54 0.909 0.912 0.237- 52 2.76 59 2.76 56 2.77 55 2.78 53 2.79 63 2.79 47 2.79 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 40 2.79 53 2.79 34 2.79 51 2.80 56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.80 57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.910 0.410 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.80 44 2.80 60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.77 59 2.77 62 2.77 64 2.78 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.22 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80 43 2.81 45 2.82 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 54 2.79 53 2.79 47 2.79 45 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.78 41 2.80 36 2.80 38 2.81 65 0.597 0.343 0.326- 71 1.04 66 2.25 66 0.451 0.568 0.307- 69 0.99 62 2.22 65 2.25 67 0.247 0.508 0.325- 70 0.97 68 1.51 68 0.125 0.655 0.325- 70 0.98 67 1.51 53 2.58 69 0.436 0.578 0.341- 66 0.99 70 0.155 0.563 0.312- 67 0.97 68 0.98 71 0.616 0.346 0.360- 65 1.04 72 0.329 0.465 0.379- 73 0.456 0.470 0.382- 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660068910 0.662309410 0.001436980 0.410100940 0.912338640 0.001390730 0.410179420 0.662289830 0.001511020 0.160113960 0.912369710 0.001489180 0.910097670 0.412230420 0.001476010 0.910105900 0.162312620 0.001424240 0.660193050 0.412281250 0.001427480 0.160028870 0.162298130 0.001376170 0.910089540 0.912355990 0.001537890 0.910044340 0.662320380 0.001481610 0.660040020 0.912306850 0.001482250 0.160125520 0.662277150 0.001462410 0.660167650 0.162270650 0.001432730 0.410178250 0.412264020 0.001535140 0.410133100 0.162268830 0.001496940 0.160114930 0.412239220 0.001491480 0.743494070 0.745489280 0.080309580 0.743510070 0.495496190 0.080323330 0.493341410 0.745712810 0.080347810 0.993741320 0.495563900 0.080360600 0.493431630 0.995487700 0.080348340 0.243519960 0.245630610 0.080364190 0.243564190 0.995583380 0.080207890 0.993742240 0.245577880 0.080368830 0.493089520 0.495748210 0.080444880 0.243384100 0.745268120 0.080464650 0.243318780 0.495622670 0.080548060 0.993872890 0.745075760 0.080460640 0.743513280 0.245525360 0.080292320 0.743510410 0.995401930 0.080342970 0.493135820 0.245652830 0.080402200 0.993843270 0.994900600 0.080497610 0.327232100 0.328456770 0.158135490 0.077116530 0.578023220 0.157883030 0.077208970 0.328317780 0.157891720 0.827044660 0.577865220 0.157662870 0.577303370 0.078515630 0.157798050 0.577088740 0.828026210 0.157780870 0.327051060 0.078141500 0.157720130 0.826933100 0.828474850 0.157715380 0.577323640 0.577606510 0.157899290 0.577381740 0.328296530 0.157826530 0.326877320 0.578331720 0.158241760 0.826879500 0.328174370 0.157910170 0.326989300 0.828374060 0.157739000 0.076753390 0.078314340 0.157668920 0.077843640 0.826938690 0.158498830 0.826941960 0.078532430 0.157773610 0.413386710 0.408920990 0.237234060 0.411357070 0.159669740 0.236788930 0.160598030 0.408105510 0.236344660 0.660861390 0.160714410 0.237543280 0.160316570 0.660276880 0.237412770 0.909463160 0.911936690 0.236819460 0.908141360 0.661566270 0.236160060 0.660277700 0.910932910 0.236863630 0.160876200 0.159947210 0.236805680 0.910131330 0.410447740 0.236862110 0.910824540 0.160640250 0.236932780 0.661036070 0.410025760 0.238102790 0.410970740 0.910326650 0.236892290 0.412058420 0.660670970 0.237340410 0.161143490 0.911418610 0.236867510 0.660649320 0.660560360 0.236958310 0.596749960 0.342778940 0.325655510 0.451264020 0.567791720 0.307373520 0.246600920 0.508122540 0.325480410 0.124831420 0.655150410 0.324912980 0.436094200 0.578382650 0.341223820 0.154779310 0.562929540 0.312199610 0.616415000 0.345672980 0.360453720 0.329124100 0.464527350 0.379351740 0.456449120 0.469942170 0.381519500 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 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 = 0.985183 1.861727 13.205631 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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 0.01735833 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) 0.66006891 0.66230941 0.00143698 0.41010094 0.91233864 0.00139073 0.41017942 0.66228983 0.00151102 0.16011396 0.91236971 0.00148918 0.91009767 0.41223042 0.00147601 0.91010590 0.16231262 0.00142424 0.66019305 0.41228125 0.00142748 0.16002887 0.16229813 0.00137617 0.91008954 0.91235599 0.00153789 0.91004434 0.66232038 0.00148161 0.66004002 0.91230685 0.00148225 0.16012552 0.66227715 0.00146241 0.66016765 0.16227065 0.00143273 0.41017825 0.41226402 0.00153514 0.41013310 0.16226883 0.00149694 0.16011493 0.41223922 0.00149148 0.74349407 0.74548928 0.08030958 0.74351007 0.49549619 0.08032333 0.49334141 0.74571281 0.08034781 0.99374132 0.49556390 0.08036060 0.49343163 0.99548770 0.08034834 0.24351996 0.24563061 0.08036419 0.24356419 0.99558338 0.08020789 0.99374224 0.24557788 0.08036883 0.49308952 0.49574821 0.08044488 0.24338410 0.74526812 0.08046465 0.24331878 0.49562267 0.08054806 0.99387289 0.74507576 0.08046064 0.74351328 0.24552536 0.08029232 0.74351041 0.99540193 0.08034297 0.49313582 0.24565283 0.08040220 0.99384327 0.99490060 0.08049761 0.32723210 0.32845677 0.15813549 0.07711653 0.57802322 0.15788303 0.07720897 0.32831778 0.15789172 0.82704466 0.57786522 0.15766287 0.57730337 0.07851563 0.15779805 0.57708874 0.82802621 0.15778087 0.32705106 0.07814150 0.15772013 0.82693310 0.82847485 0.15771538 0.57732364 0.57760651 0.15789929 0.57738174 0.32829653 0.15782653 0.32687732 0.57833172 0.15824176 0.82687950 0.32817437 0.15791017 0.32698930 0.82837406 0.15773900 0.07675339 0.07831434 0.15766892 0.07784364 0.82693869 0.15849883 0.82694196 0.07853243 0.15777361 0.41338671 0.40892099 0.23723406 0.41135707 0.15966974 0.23678893 0.16059803 0.40810551 0.23634466 0.66086139 0.16071441 0.23754328 0.16031657 0.66027688 0.23741277 0.90946316 0.91193669 0.23681946 0.90814136 0.66156627 0.23616006 0.66027770 0.91093291 0.23686363 0.16087620 0.15994721 0.23680568 0.91013133 0.41044774 0.23686211 0.91082454 0.16064025 0.23693278 0.66103607 0.41002576 0.23810279 0.41097074 0.91032665 0.23689229 0.41205842 0.66067097 0.23734041 0.16114349 0.91141861 0.23686751 0.66064932 0.66056036 0.23695831 0.59674996 0.34277894 0.32565551 0.45126402 0.56779172 0.30737352 0.24660092 0.50812254 0.32548041 0.12483142 0.65515041 0.32491298 0.43609420 0.57838265 0.34122382 0.15477931 0.56292954 0.31219961 0.61641500 0.34567298 0.36045372 0.32912410 0.46452735 0.37935174 0.45644912 0.46994217 0.38151950 position of ions in cartesian coordinates (Angst): 10.98959556 6.35918777 0.04174774 9.60425026 8.75985247 0.04040406 8.21898755 6.35899977 0.04389878 6.83284216 8.76015079 0.04326427 12.37533899 3.95804530 0.04288165 10.99002367 1.55845050 0.04137761 9.60495355 3.95853334 0.04147174 2.67391527 1.55831137 0.03998106 15.14766941 8.76001906 0.04467941 13.76110865 6.35929310 0.04304434 12.37512330 8.75954724 0.04306294 5.44659499 6.35887802 0.04248654 8.21875094 1.55804752 0.04162426 6.83296926 3.95836791 0.04459952 5.44663312 1.55803004 0.04348972 4.06040508 3.95812979 0.04333109 12.37562522 7.15784230 2.33318705 10.98997868 4.75752460 2.33358652 9.60344714 7.15998853 2.33429772 13.76464255 4.75817472 2.33466930 10.98906175 9.55821118 2.33431312 4.06152188 2.35843119 2.33477360 8.21933714 9.55912985 2.33023271 12.37886802 2.35792490 2.33490841 8.21498846 4.75994438 2.33711784 6.82973064 7.15571883 2.33769221 5.44510964 4.75873900 2.34011547 15.14925751 7.15387187 2.33757571 9.60431374 2.35742063 2.33268561 13.76118439 9.55738765 2.33415711 6.82911082 2.35864454 2.33587788 16.53382036 9.55257412 2.33864978 5.44877249 3.15368956 4.59421749 4.05922536 5.54991087 4.58688292 2.67602088 3.15235505 4.58713539 12.37272673 5.54839382 4.58048674 6.83575139 0.75387066 4.58441405 10.98824543 7.95032362 4.58391493 4.05915540 0.75027844 4.58215028 13.76073157 7.95463125 4.58201229 9.60266093 5.54590981 4.58735531 8.22126793 3.15215101 4.58524146 6.83000810 5.55287294 4.59730489 10.98674714 3.15097809 4.58767140 8.21734656 7.95366352 4.58269850 1.28508861 0.75193797 4.58066251 5.44713696 7.93988176 4.60477340 9.60356228 0.75403197 4.58370401 6.85000922 3.92626968 6.89222178 5.44579523 1.53307479 6.87928968 4.04284615 3.91843982 6.86638257 8.21781543 1.54310522 6.90120537 5.43762475 6.33967236 6.89741374 15.13840043 8.75599313 6.88017665 13.73583013 6.35205248 6.86101949 12.37014207 8.74635530 6.88145990 2.67027733 1.53573893 6.87977631 12.36582998 3.94092883 6.88141574 10.98872046 1.54239317 6.88346887 9.60179683 3.93687717 6.91746048 9.60274028 8.74053427 6.88229254 8.23084576 6.34345623 6.89531151 6.83898408 8.75101877 6.88157262 10.98633473 6.34239420 6.88421058 8.51628393 3.29120440 9.46107823 8.15064290 5.45167275 8.92994231 5.55079078 4.87875696 9.45599115 5.01578616 6.29045037 9.43950594 8.04116692 5.55336195 9.91337519 4.83659370 5.40498835 9.07015187 8.75035120 3.31899163 10.47205018 6.22404921 4.46017616 11.02108325 7.66570559 4.51216675 11.08406191 -------------------------------------------------------------------------------------------------------- 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 4612 (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 : 9008 total energy-change (2. order) : 0.4230807E+04 (-0.2539436E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.013095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012014 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66435186 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405931.55808537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40269502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00313915 eigenvalues EBANDS = 2473.03413745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.80659509 eV energy without entropy = 4230.80345594 energy(sigma->0) = 4230.80554870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4334923E+04 (-0.3930244E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.013095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012014 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66435186 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405931.55808537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40269502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00153265 eigenvalues EBANDS = -1861.88460049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.11681465 eV energy without entropy = -104.11528200 energy(sigma->0) = -104.11630377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3218379E+03 (-0.3012529E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.013095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012014 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66435186 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405931.55808537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40269502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00578365 eigenvalues EBANDS = -2183.72977579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.95467365 eV energy without entropy = -425.96045730 energy(sigma->0) = -425.95660154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8508661E+01 (-0.8395653E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.013095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012014 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66435186 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405931.55808537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40269502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01104212 eigenvalues EBANDS = -2192.24369552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.46333491 eV energy without entropy = -434.47437703 energy(sigma->0) = -434.46701561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2882617E+00 (-0.2875563E+00) number of electron 674.0000010 magnetization 69.7894110 augmentation part 188.6869791 magnetization 54.5989163 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.013095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99925E+01 rms(broyden)= 0.99921E+01 rms(prec ) = 0.10060E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66435186 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405931.55808537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40269502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01112839 eigenvalues EBANDS = -2192.53204352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75159665 eV energy without entropy = -434.76272503 energy(sigma->0) = -434.75530611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9685 total energy-change (2. order) : 0.5629928E+02 (-0.1142841E+02) number of electron 674.0000011 magnetization 66.5336313 augmentation part 198.5987451 magnetization 48.3190912 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.226841 electrons x Angstroem Tr[quadrupol] -14304.482822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction -0.172596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68491E+01 rms(broyden)= 0.68489E+01 rms(prec ) = 0.70861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 1.0489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47823678 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405191.42885284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.39845034 PAW double counting = 52097.94983561 -50389.26733041 entropy T*S EENTRO = -0.00002321 eigenvalues EBANDS = -2793.99106713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.45231757 eV energy without entropy = -378.45229436 energy(sigma->0) = -378.45230984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) :-0.1757296E+03 (-0.2063017E+02) number of electron 674.0000010 magnetization 64.0988837 augmentation part 191.8891037 magnetization 48.7150568 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.082340 electrons x Angstroem Tr[quadrupol] -14324.586826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.277952 eV added-field ion interaction -43.637654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10255E+02 rms(broyden)= 0.10255E+02 rms(prec ) = 0.12308E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8312 1.3646 0.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.73673221 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405955.91873437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.27616949 PAW double counting = 57114.20333508 -55450.01064636 entropy T*S EENTRO = 0.00363468 eigenvalues EBANDS = -2103.88083787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -554.18191386 eV energy without entropy = -554.18554854 energy(sigma->0) = -554.18312542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.4808609E+02 (-0.1003842E+02) number of electron 674.0000011 magnetization 62.4809763 augmentation part 198.2500292 magnetization 48.1722590 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 3.221688 electrons x Angstroem Tr[quadrupol] -14322.848695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.303652 eV added-field ion interaction 93.672184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84905E+01 rms(broyden)= 0.84896E+01 rms(prec ) = 0.10601E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 1.6244 0.4416 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.02086996 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405555.24185839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.87394298 PAW double counting = 60031.31637935 -58399.42868983 entropy T*S EENTRO = 0.00865410 eigenvalues EBANDS = -2564.05355885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.09582740 eV energy without entropy = -506.10448150 energy(sigma->0) = -506.09871210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.9956998E+02 (-0.4694568E+01) number of electron 674.0000010 magnetization 60.1393456 augmentation part 201.4134270 magnetization 49.9536173 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.299316 electrons x Angstroem Tr[quadrupol] -14308.899819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049390 eV added-field ion interaction -41.654955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49547E+01 rms(broyden)= 0.49536E+01 rms(prec ) = 0.68158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7836 1.9156 0.7479 0.3322 0.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.94799233 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405265.32543904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.36229080 PAW double counting = 61363.29269951 -59746.15907169 entropy T*S EENTRO = -0.02911786 eigenvalues EBANDS = -2606.02363538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.52584804 eV energy without entropy = -406.49673018 energy(sigma->0) = -406.51614209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10541 total energy-change (2. order) :-0.1747571E+02 (-0.5092861E+01) number of electron 674.0000011 magnetization 58.0929246 augmentation part 199.8411582 magnetization 43.4280557 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.602014 electrons x Angstroem Tr[quadrupol] -14324.297200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.075083 eV added-field ion interaction 65.698647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57567E+01 rms(broyden)= 0.57564E+01 rms(prec ) = 0.74123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7433 2.1471 0.8246 0.3115 0.3115 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.27590197 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405560.60369116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.68880649 PAW double counting = 61926.01302009 -60310.43931473 entropy T*S EENTRO = -0.01991024 eigenvalues EBANDS = -2433.32480556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.00155987 eV energy without entropy = -423.98164963 energy(sigma->0) = -423.99492312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9617 total energy-change (2. order) : 0.4398869E+02 (-0.1147078E+01) number of electron 674.0000011 magnetization 57.3234903 augmentation part 200.7158183 magnetization 42.5644624 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.137583 electrons x Angstroem Tr[quadrupol] -14320.828575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000554 eV added-field ion interaction 1.537312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32930E+01 rms(broyden)= 0.32929E+01 rms(prec ) = 0.37805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6947 1.8365 0.8288 0.8288 0.2750 0.2750 0.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18909562 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405582.69295594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.68911715 PAW double counting = 62500.33330253 -60889.41421411 entropy T*S EENTRO = 0.01673442 eigenvalues EBANDS = -2301.54238109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.01286815 eV energy without entropy = -380.02960257 energy(sigma->0) = -380.01844629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.4621237E+01 (-0.7680914E+00) number of electron 674.0000011 magnetization 56.1977128 augmentation part 201.0735153 magnetization 39.9642819 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.341394 electrons x Angstroem Tr[quadrupol] -14317.097026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003410 eV added-field ion interaction -2.296948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25129E+01 rms(broyden)= 0.25128E+01 rms(prec ) = 0.32348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 1.9224 0.7532 0.7532 0.5430 0.2695 0.2695 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35198006 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405495.75556783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.21151817 PAW double counting = 61770.50106487 -60149.06760801 entropy T*S EENTRO = 0.00295508 eigenvalues EBANDS = -2392.04440705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.39163144 eV energy without entropy = -375.39458652 energy(sigma->0) = -375.39261647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) :-0.5691117E+00 (-0.3070600E+00) number of electron 674.0000011 magnetization 54.8365055 augmentation part 200.8893122 magnetization 39.0284432 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.164712 electrons x Angstroem Tr[quadrupol] -14316.294536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000794 eV added-field ion interaction 1.348998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16671E+01 rms(broyden)= 0.16670E+01 rms(prec ) = 0.18817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 2.0166 0.7689 0.7689 0.7012 0.2715 0.2715 0.1232 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00054178 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405484.15893045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.00872902 PAW double counting = 61889.23856297 -60267.70476924 entropy T*S EENTRO = -0.00568130 eigenvalues EBANDS = -2404.74762919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.96074313 eV energy without entropy = -375.95506183 energy(sigma->0) = -375.95884936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10329 total energy-change (2. order) :-0.1380794E+01 (-0.1498381E+00) number of electron 674.0000011 magnetization 53.0089868 augmentation part 200.8380548 magnetization 36.4940329 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.110480 electrons x Angstroem Tr[quadrupol] -14316.194652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction -0.904832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12261E+01 rms(broyden)= 0.12260E+01 rms(prec ) = 0.14001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6133 2.0489 0.8109 0.8109 0.6121 0.3467 0.2751 0.2751 0.1232 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74714883 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405489.52996130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.96799573 PAW double counting = 62132.10604044 -60512.55081199 entropy T*S EENTRO = -0.00922382 eigenvalues EBANDS = -2394.48115847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.34153730 eV energy without entropy = -377.33231348 energy(sigma->0) = -377.33846269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.5450273E+01 (-0.1314068E+00) number of electron 674.0000011 magnetization 50.6105131 augmentation part 200.7848668 magnetization 33.9741379 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.173477 electrons x Angstroem Tr[quadrupol] -14316.562980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000880 eV added-field ion interaction -1.938373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12028E+01 rms(broyden)= 0.12028E+01 rms(prec ) = 0.14933E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 2.0793 1.0169 1.0169 0.7493 0.6336 0.6336 0.2710 0.2710 0.1232 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.71308434 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405507.19848362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79239032 PAW double counting = 62186.64102720 -60567.28337460 entropy T*S EENTRO = 0.00161004 eigenvalues EBANDS = -2377.86649692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79180995 eV energy without entropy = -382.79342000 energy(sigma->0) = -382.79234664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.4470624E+01 (-0.2063810E+00) number of electron 674.0000011 magnetization 47.8403821 augmentation part 200.4490961 magnetization 32.3750739 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.038529 electrons x Angstroem Tr[quadrupol] -14317.592450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -0.200600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10922E+01 rms(broyden)= 0.10922E+01 rms(prec ) = 0.11989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7066 2.1180 1.1622 1.0473 1.0473 0.6436 0.6436 0.2717 0.2717 0.1232 0.2449 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45169411 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405541.56893922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.03735569 PAW double counting = 62196.91288131 -60577.16833368 entropy T*S EENTRO = 0.01091050 eigenvalues EBANDS = -2347.34643603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.26243405 eV energy without entropy = -387.27334455 energy(sigma->0) = -387.26607088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10735 total energy-change (2. order) :-0.4192997E+01 (-0.1228398E+00) number of electron 674.0000011 magnetization 45.8970642 augmentation part 200.2982805 magnetization 30.9367370 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.053041 electrons x Angstroem Tr[quadrupol] -14318.128880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -0.040357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70132E+00 rms(broyden)= 0.70128E+00 rms(prec ) = 0.72301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6983 2.1115 1.4908 0.9247 0.9247 0.6034 0.6034 0.6092 0.2708 0.2708 0.1232 0.2493 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61189820 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405562.84248348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.92984876 PAW double counting = 62178.10783489 -60558.00803997 entropy T*S EENTRO = 0.00216905 eigenvalues EBANDS = -2327.66509133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.45543060 eV energy without entropy = -391.45759965 energy(sigma->0) = -391.45615362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) :-0.2814647E+01 (-0.5103972E-01) number of electron 674.0000011 magnetization 43.0032552 augmentation part 200.3140827 magnetization 28.4968402 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.031854 electrons x Angstroem Tr[quadrupol] -14317.905890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.024237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64928E+00 rms(broyden)= 0.64927E+00 rms(prec ) = 0.69646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7273 2.0494 2.0494 0.7250 0.7250 0.8512 0.7855 0.7855 0.3854 0.2704 0.2704 0.1232 0.1977 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62807121 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405555.34159337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.14780649 PAW double counting = 62093.96331788 -60473.17203436 entropy T*S EENTRO = 0.00424188 eigenvalues EBANDS = -2336.90832070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.27007768 eV energy without entropy = -394.27431957 energy(sigma->0) = -394.27149164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11457 total energy-change (2. order) :-0.3639811E+01 (-0.9747614E-01) number of electron 674.0000011 magnetization 40.4701674 augmentation part 200.3422032 magnetization 27.1086129 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.026221 electrons x Angstroem Tr[quadrupol] -14317.634741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.176417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68953E+00 rms(broyden)= 0.68952E+00 rms(prec ) = 0.77951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7283 2.1903 2.1903 0.8248 0.8248 0.8188 0.8188 0.6945 0.4937 0.2710 0.2710 0.1232 0.2520 0.1975 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47590088 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405546.51841906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.94445322 PAW double counting = 61972.51367424 -60350.55088489 entropy T*S EENTRO = -0.01227206 eigenvalues EBANDS = -2348.17077455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.90988894 eV energy without entropy = -397.89761688 energy(sigma->0) = -397.90579825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11312 total energy-change (2. order) :-0.2087363E+01 (-0.6655437E-01) number of electron 674.0000011 magnetization 39.3482668 augmentation part 200.3271866 magnetization 27.0825248 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.028138 electrons x Angstroem Tr[quadrupol] -14317.661631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.734184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67773E+00 rms(broyden)= 0.67773E+00 rms(prec ) = 0.75979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 2.2168 2.2168 0.9396 0.9396 0.7771 0.7771 0.6176 0.4612 0.1232 0.2726 0.2726 0.3395 0.2642 0.1976 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38649878 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405545.83953387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.78929526 PAW double counting = 61894.03649601 -60271.13180826 entropy T*S EENTRO = -0.01885665 eigenvalues EBANDS = -2351.62777677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.99725223 eV energy without entropy = -399.97839558 energy(sigma->0) = -399.99096668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.6264428E+00 (-0.1498436E-01) number of electron 674.0000011 magnetization 34.6295429 augmentation part 200.2954425 magnetization 22.9147772 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.031806 electrons x Angstroem Tr[quadrupol] -14317.855751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.304358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64265E+00 rms(broyden)= 0.64265E+00 rms(prec ) = 0.70815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 2.5646 2.5646 1.3997 1.3997 0.7399 0.7399 0.7389 0.5951 0.5951 0.3497 0.2709 0.2709 0.1232 0.2420 0.1979 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95666621 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405548.36413700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.42017109 PAW double counting = 61876.78576468 -60253.60720971 entropy T*S EENTRO = -0.02064846 eigenvalues EBANDS = -2350.20273511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.62369502 eV energy without entropy = -400.60304656 energy(sigma->0) = -400.61681220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12860 total energy-change (2. order) :-0.2849458E+01 (-0.1330993E+00) number of electron 674.0000011 magnetization 28.9416240 augmentation part 200.1952888 magnetization 18.9471152 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.058620 electrons x Angstroem Tr[quadrupol] -14318.359898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 2.404022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56014E+00 rms(broyden)= 0.56013E+00 rms(prec ) = 0.60426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 4.7417 2.2343 1.4688 1.4688 0.8514 0.7562 0.7562 0.6194 0.6194 0.4951 0.1232 0.2710 0.2710 0.3145 0.2424 0.1978 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.05625872 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405555.03456514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.42963234 PAW double counting = 61813.92929899 -60190.10200054 entropy T*S EENTRO = -0.00665278 eigenvalues EBANDS = -2346.15355811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.47315323 eV energy without entropy = -403.46650045 energy(sigma->0) = -403.47093564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13497 total energy-change (2. order) :-0.3463247E+01 (-0.1534913E+00) number of electron 674.0000011 magnetization 24.4788356 augmentation part 200.0998454 magnetization 16.3245308 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.025171 electrons x Angstroem Tr[quadrupol] -14318.610415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.107379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60400E+00 rms(broyden)= 0.60399E+00 rms(prec ) = 0.68283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0230 6.8542 2.1861 1.5714 1.5714 0.8969 0.7817 0.7817 0.6344 0.6344 0.5611 0.1232 0.2710 0.2710 0.3496 0.2804 0.2410 0.1978 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.75969805 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405553.24861769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.75889485 PAW double counting = 61733.91792536 -60109.69237429 entropy T*S EENTRO = -0.01594380 eigenvalues EBANDS = -2347.82441596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.93640020 eV energy without entropy = -406.92045640 energy(sigma->0) = -406.93108560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12679 total energy-change (2. order) :-0.2376129E+01 (-0.8723990E-01) number of electron 674.0000011 magnetization 21.2853669 augmentation part 200.0249262 magnetization 14.9974363 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.012993 electrons x Angstroem Tr[quadrupol] -14318.759858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.494095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66823E+00 rms(broyden)= 0.66822E+00 rms(prec ) = 0.76257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 8.0917 2.2156 1.6428 1.6428 0.7972 0.7972 0.8533 0.6350 0.6350 0.4870 0.4483 0.1232 0.2710 0.2710 0.3134 0.2417 0.1980 0.2060 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15823751 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405545.08093158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.75578732 PAW double counting = 61661.56265835 -60037.16868623 entropy T*S EENTRO = -0.02399683 eigenvalues EBANDS = -2354.92403137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31252954 eV energy without entropy = -409.28853272 energy(sigma->0) = -409.30453060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11594 total energy-change (2. order) :-0.1007619E+01 (-0.3256607E-01) number of electron 674.0000011 magnetization 18.5018188 augmentation part 199.9959502 magnetization 13.6293543 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.040998 electrons x Angstroem Tr[quadrupol] -14318.775169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.436689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65158E+00 rms(broyden)= 0.65157E+00 rms(prec ) = 0.74128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0525 8.7669 2.2268 1.6815 1.6815 0.8053 0.8053 0.8200 0.6462 0.6462 0.4331 0.4331 0.1232 0.2710 0.2710 0.3271 0.2802 0.2433 0.1983 0.2073 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21559930 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405535.08325645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78262106 PAW double counting = 61610.40624452 -59985.88841672 entropy T*S EENTRO = -0.02288257 eigenvalues EBANDS = -2364.13849109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32014867 eV energy without entropy = -410.29726610 energy(sigma->0) = -410.31252114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11093 total energy-change (2. order) :-0.5115499E+00 (-0.1645786E-01) number of electron 674.0000011 magnetization 17.1622235 augmentation part 199.9935445 magnetization 13.5295775 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.059015 electrons x Angstroem Tr[quadrupol] -14318.713552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -1.539799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62075E+00 rms(broyden)= 0.62075E+00 rms(prec ) = 0.69789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 8.9387 2.2198 1.6995 1.6995 0.8057 0.8057 0.8204 0.6548 0.6548 0.4484 0.2955 0.2955 0.3482 0.2709 0.2709 0.1232 0.2747 0.2399 0.1974 0.2064 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11243642 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405525.54016823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20687320 PAW double counting = 61580.02912726 -59955.57670195 entropy T*S EENTRO = -0.01999003 eigenvalues EBANDS = -2373.45170849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83169855 eV energy without entropy = -410.81170852 energy(sigma->0) = -410.82503520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) :-0.5498971E+00 (-0.3864690E-02) number of electron 674.0000011 magnetization 15.2630244 augmentation part 200.0026654 magnetization 12.2040692 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.067750 electrons x Angstroem Tr[quadrupol] -14318.653275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -1.565583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60659E+00 rms(broyden)= 0.60659E+00 rms(prec ) = 0.68111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0376 9.1869 2.1881 1.7586 1.7586 0.7991 0.7991 0.8447 0.5975 0.5975 0.6604 0.6604 0.4799 0.4465 0.2710 0.2710 0.1232 0.3185 0.2514 0.2412 0.1979 0.2066 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08661994 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405520.45071055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58831514 PAW double counting = 61578.19479714 -59953.95915271 entropy T*S EENTRO = -0.01519598 eigenvalues EBANDS = -2378.23470186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38159560 eV energy without entropy = -411.36639962 energy(sigma->0) = -411.37653027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10811 total energy-change (2. order) :-0.5064632E+00 (-0.4242019E-02) number of electron 674.0000011 magnetization 10.8749573 augmentation part 200.0202212 magnetization 8.5464612 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.075465 electrons x Angstroem Tr[quadrupol] -14318.552025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -1.518705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57865E+00 rms(broyden)= 0.57865E+00 rms(prec ) = 0.65149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 10.5762 2.1439 2.0142 2.0142 1.0447 1.0447 0.7937 0.7937 0.8093 0.6592 0.6592 0.5690 0.5690 0.1232 0.2710 0.2710 0.3428 0.3097 0.2469 0.2406 0.1978 0.2065 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.13346626 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405511.60101156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94061551 PAW double counting = 61593.60292770 -59969.96423401 entropy T*S EENTRO = -0.00091685 eigenvalues EBANDS = -2386.40733918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88805884 eV energy without entropy = -411.88714199 energy(sigma->0) = -411.88775323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12656 total energy-change (2. order) :-0.7293001E+00 (-0.1508626E-01) number of electron 674.0000011 magnetization 3.3659289 augmentation part 200.0771343 magnetization 1.8027924 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.066288 electrons x Angstroem Tr[quadrupol] -14318.335313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -0.938459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46680E+00 rms(broyden)= 0.46680E+00 rms(prec ) = 0.53044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 14.1881 2.5660 2.5660 1.9672 1.0194 1.0194 0.7902 0.7902 0.7695 0.7695 0.6756 0.6394 0.6394 0.1232 0.3664 0.2710 0.2710 0.3223 0.2452 0.2452 0.1979 0.2060 0.2209 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71375011 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405490.26686080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99867517 PAW double counting = 61590.33942581 -59967.42534946 entropy T*S EENTRO = 0.01632544 eigenvalues EBANDS = -2407.40175845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61735890 eV energy without entropy = -412.63368434 energy(sigma->0) = -412.62280072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13880 total energy-change (2. order) :-0.2631187E+00 (-0.2272313E-01) number of electron 674.0000011 magnetization 4.3442122 augmentation part 200.1903841 magnetization 4.1889582 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.026023 electrons x Angstroem Tr[quadrupol] -14317.716481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.135485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32799E+00 rms(broyden)= 0.32798E+00 rms(prec ) = 0.34736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 15.7194 2.6309 2.6309 1.8342 1.0222 1.0222 0.9111 0.9111 0.7791 0.7791 0.6763 0.6106 0.6106 0.4942 0.3574 0.2710 0.2710 0.1232 0.3032 0.2511 0.2396 0.1978 0.2065 0.1783 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51683295 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405449.56017639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27151893 PAW double counting = 61594.45728291 -59972.84169788 entropy T*S EENTRO = 0.00417086 eigenvalues EBANDS = -2447.13684230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88047764 eV energy without entropy = -412.88464850 energy(sigma->0) = -412.88186792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.7627071E+00 (-0.7347370E-02) number of electron 674.0000011 magnetization 5.3153064 augmentation part 200.1645341 magnetization 4.8454870 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.002136 electrons x Angstroem Tr[quadrupol] -14317.645246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.030234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22494E+00 rms(broyden)= 0.22494E+00 rms(prec ) = 0.24426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 17.0084 2.6230 2.6230 1.7931 1.1609 1.1609 1.0068 1.0068 0.7730 0.7730 0.6308 0.6308 0.6192 0.6192 0.4265 0.2710 0.2710 0.1232 0.3352 0.3086 0.2456 0.2406 0.1978 0.2065 0.1711 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68257150 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405447.15073852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50832168 PAW double counting = 61644.04686830 -60022.75351409 entropy T*S EENTRO = 0.00276661 eigenvalues EBANDS = -2449.38789353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64318477 eV energy without entropy = -413.64595138 energy(sigma->0) = -413.64410697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10917 total energy-change (2. order) :-0.7598675E+00 (-0.4710652E-02) number of electron 674.0000011 magnetization 3.9721973 augmentation part 200.1570159 magnetization 3.2265937 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.016252 electrons x Angstroem Tr[quadrupol] -14317.387690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.230081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19395E+00 rms(broyden)= 0.19395E+00 rms(prec ) = 0.20391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 19.2502 2.5584 2.5584 1.8168 1.2250 1.2250 1.1990 1.1990 0.7763 0.7763 0.6574 0.6574 0.6174 0.6174 0.5175 0.1232 0.2710 0.2710 0.3561 0.3229 0.2854 0.2477 0.2397 0.1978 0.2065 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88241092 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405441.41996711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72838959 PAW double counting = 61670.79327290 -60049.65881320 entropy T*S EENTRO = 0.00411442 eigenvalues EBANDS = -2455.14089306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40305226 eV energy without entropy = -414.40716668 energy(sigma->0) = -414.40442374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.8247341E+00 (-0.4530066E-02) number of electron 674.0000011 magnetization 2.9155320 augmentation part 200.1841301 magnetization 2.3794870 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.041520 electrons x Angstroem Tr[quadrupol] -14316.716494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 0.587815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15870E+00 rms(broyden)= 0.15869E+00 rms(prec ) = 0.16847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 21.0435 2.5520 2.5520 1.9147 1.4932 1.4932 1.1038 1.1038 0.7905 0.7905 0.6604 0.6604 0.6347 0.6347 0.5752 0.4502 0.3554 0.2710 0.2710 0.1232 0.3056 0.2643 0.2426 0.2411 0.1978 0.2065 0.1710 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24010257 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405417.56045593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78292968 PAW double counting = 61659.06297355 -60037.92360673 entropy T*S EENTRO = 0.00243769 eigenvalues EBANDS = -2479.24060045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22778634 eV energy without entropy = -415.23022402 energy(sigma->0) = -415.22859890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.4252113E+00 (-0.2757442E-02) number of electron 674.0000011 magnetization 2.9388225 augmentation part 200.1961504 magnetization 2.5771643 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.057197 electrons x Angstroem Tr[quadrupol] -14316.113981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 0.127137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11520E+00 rms(broyden)= 0.11520E+00 rms(prec ) = 0.12245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 21.5194 2.7089 2.7089 1.9035 1.5587 1.5587 1.0618 1.0618 0.7933 0.7933 0.6501 0.6501 0.6588 0.6588 0.6337 0.5065 0.3675 0.2710 0.2710 0.1232 0.3055 0.3055 0.2448 0.2416 0.1978 0.2065 0.2255 0.1711 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77937882 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405400.01109239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29362926 PAW double counting = 61653.05957362 -60031.80209967 entropy T*S EENTRO = 0.00058239 eigenvalues EBANDS = -2496.38140293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65299763 eV energy without entropy = -415.65358002 energy(sigma->0) = -415.65319176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) :-0.1461281E+00 (-0.8195422E-03) number of electron 674.0000011 magnetization 2.9097739 augmentation part 200.1894908 magnetization 2.5320586 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.084448 electrons x Angstroem Tr[quadrupol] -14316.046327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction 3.211264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10044E+00 rms(broyden)= 0.10044E+00 rms(prec ) = 0.10874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 21.8797 2.8370 2.8370 1.8539 1.5775 1.5775 1.0568 1.0568 0.7917 0.7917 0.7092 0.7092 0.6370 0.6370 0.6581 0.5302 0.4314 0.1232 0.2710 0.2710 0.3475 0.3099 0.2520 0.2520 0.2393 0.2065 0.1978 0.1949 0.1710 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86339265 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405394.09797164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16063452 PAW double counting = 61664.80715462 -60043.53747680 entropy T*S EENTRO = 0.00106890 eigenvalues EBANDS = -2505.40436128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79912575 eV energy without entropy = -415.80019465 energy(sigma->0) = -415.79948205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) :-0.1317348E+00 (-0.7387932E-03) number of electron 674.0000011 magnetization 2.0036567 augmentation part 200.1860339 magnetization 1.6214503 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.108565 electrons x Angstroem Tr[quadrupol] -14315.843302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction 6.071855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88011E-01 rms(broyden)= 0.88009E-01 rms(prec ) = 0.95199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 22.7885 2.8492 2.8492 1.7937 1.6294 1.6294 1.1020 1.1020 0.8812 0.8812 0.7811 0.7811 0.6362 0.6362 0.5927 0.5927 0.5577 0.3633 0.2710 0.2710 0.1232 0.3259 0.3003 0.2538 0.2411 0.2411 0.1978 0.2065 0.1667 0.1707 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.72384820 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405386.37756079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03460723 PAW double counting = 61680.58323584 -60059.37669954 entropy T*S EENTRO = 0.00077312 eigenvalues EBANDS = -2515.92749785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93086052 eV energy without entropy = -415.93163363 energy(sigma->0) = -415.93111822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.6031136E-01 (-0.1444509E-02) number of electron 674.0000011 magnetization 1.1017184 augmentation part 200.2053821 magnetization 0.8888595 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.125885 electrons x Angstroem Tr[quadrupol] -14315.149329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction 7.416097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64832E-01 rms(broyden)= 0.64829E-01 rms(prec ) = 0.68231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 23.4988 2.6679 2.6679 2.2260 1.6160 1.6160 1.1285 1.1285 1.0220 1.0220 0.7806 0.7806 0.6409 0.6409 0.6005 0.6005 0.5800 0.4516 0.3609 0.2710 0.2710 0.1232 0.3170 0.2951 0.2482 0.2414 0.2414 0.1978 0.2065 0.1710 0.1670 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06797106 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405364.96883794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91618814 PAW double counting = 61696.06792040 -60075.04938697 entropy T*S EENTRO = -0.00105912 eigenvalues EBANDS = -2538.43240072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99117187 eV energy without entropy = -415.99011275 energy(sigma->0) = -415.99081883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11006 total energy-change (2. order) :-0.8432791E-01 (-0.7417953E-03) number of electron 674.0000011 magnetization 0.7711620 augmentation part 200.2253824 magnetization 0.7353541 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.135265 electrons x Angstroem Tr[quadrupol] -14314.693580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction 7.968729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53422E-01 rms(broyden)= 0.53421E-01 rms(prec ) = 0.56018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 23.6342 2.8625 2.8625 2.3197 1.6967 1.6967 1.1372 1.1372 1.0728 1.0728 0.7854 0.7854 0.6441 0.6441 0.6819 0.6148 0.6148 0.5044 0.3838 0.1232 0.2710 0.2710 0.3438 0.3160 0.2914 0.2491 0.2403 0.2403 0.1978 0.2065 0.1711 0.1669 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.62053165 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405349.76199857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77508415 PAW double counting = 61692.45278225 -60071.46158372 entropy T*S EENTRO = -0.00117198 eigenvalues EBANDS = -2554.10757684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07549978 eV energy without entropy = -416.07432780 energy(sigma->0) = -416.07510912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11102 total energy-change (2. order) :-0.1079407E+00 (-0.6318697E-03) number of electron 674.0000011 magnetization 0.7637532 augmentation part 200.2264364 magnetization 0.7730041 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.140165 electrons x Angstroem Tr[quadrupol] -14314.282424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000575 eV added-field ion interaction 7.839194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48749E-01 rms(broyden)= 0.48748E-01 rms(prec ) = 0.51137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 23.5901 3.1591 3.1591 2.3652 1.8427 1.8427 1.1353 1.1353 1.1647 0.9437 0.9437 0.7845 0.7845 0.6398 0.6398 0.5713 0.5713 0.5553 0.5553 0.3680 0.2710 0.2710 0.1232 0.3268 0.3081 0.2780 0.2482 0.2402 0.2402 0.1978 0.2065 0.1711 0.1670 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49095660 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405338.20855560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65762031 PAW double counting = 61688.10035811 -60066.97908912 entropy T*S EENTRO = -0.00087539 eigenvalues EBANDS = -2565.65228866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18344048 eV energy without entropy = -416.18256508 energy(sigma->0) = -416.18314868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11923 total energy-change (2. order) :-0.1439496E-01 (-0.1035793E-02) number of electron 674.0000011 magnetization 0.6026156 augmentation part 200.2169465 magnetization 0.5766504 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.143212 electrons x Angstroem Tr[quadrupol] -14313.737726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction 7.154999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54787E-01 rms(broyden)= 0.54786E-01 rms(prec ) = 0.58846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 23.7316 4.3428 2.2990 2.2990 2.0531 2.0531 1.3438 1.1283 1.1283 0.9719 0.9719 0.7826 0.7826 0.6393 0.6393 0.6359 0.5907 0.5907 0.5145 0.3760 0.2710 0.2710 0.1232 0.3370 0.3113 0.2880 0.2489 0.2407 0.2407 0.1978 0.2065 0.2179 0.1711 0.1670 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80673643 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405324.95993020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66067110 PAW double counting = 61693.76705181 -60072.53132378 entropy T*S EENTRO = -0.00091647 eigenvalues EBANDS = -2578.34855761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19783544 eV energy without entropy = -416.19691897 energy(sigma->0) = -416.19752995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11436 total energy-change (2. order) : 0.1922705E-02 (-0.5401885E-03) number of electron 674.0000011 magnetization 0.3516768 augmentation part 200.2140132 magnetization 0.3356058 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.144132 electrons x Angstroem Tr[quadrupol] -14313.372779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000608 eV added-field ion interaction 6.770922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44310E-01 rms(broyden)= 0.44309E-01 rms(prec ) = 0.47906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 23.9829 5.0201 2.4508 2.4508 2.0489 1.5913 1.5913 1.1276 1.1276 1.0447 1.0447 0.7819 0.7819 0.6421 0.6421 0.6877 0.6239 0.6239 0.4627 0.4627 0.3643 0.2710 0.2710 0.1232 0.3280 0.3055 0.2788 0.2480 0.2403 0.2403 0.2065 0.1978 0.1711 0.1670 0.1683 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.42265168 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405315.44482995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65675205 PAW double counting = 61697.66027923 -60076.39676168 entropy T*S EENTRO = -0.00089198 eigenvalues EBANDS = -2587.50154537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19591274 eV energy without entropy = -416.19502075 energy(sigma->0) = -416.19561541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.5265632E-01 (-0.2277215E-03) number of electron 674.0000011 magnetization 0.1702909 augmentation part 200.2159774 magnetization 0.1897739 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.138901 electrons x Angstroem Tr[quadrupol] -14313.168964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000564 eV added-field ion interaction 6.110783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35110E-01 rms(broyden)= 0.35109E-01 rms(prec ) = 0.38672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 24.1139 5.3976 2.6837 2.6837 2.1296 1.5352 1.5352 1.1327 1.1327 1.1157 1.1157 0.7836 0.7836 0.7330 0.6434 0.6434 0.6708 0.6708 0.4991 0.4991 0.3852 0.2710 0.2710 0.1232 0.3552 0.3098 0.3098 0.2730 0.2487 0.2399 0.2399 0.2065 0.1978 0.1711 0.1670 0.1680 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.76255643 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405309.95800477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58600564 PAW double counting = 61696.41929253 -60075.14976617 entropy T*S EENTRO = -0.00098772 eigenvalues EBANDS = -2592.31609827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24856905 eV energy without entropy = -416.24758133 energy(sigma->0) = -416.24823981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11448 total energy-change (2. order) :-0.8616302E-01 (-0.2918162E-03) number of electron 674.0000011 magnetization 0.1276317 augmentation part 200.2160533 magnetization 0.1611857 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.127156 electrons x Angstroem Tr[quadrupol] -14313.063726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000473 eV added-field ion interaction 5.594060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26778E-01 rms(broyden)= 0.26777E-01 rms(prec ) = 0.28687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 24.0468 6.1673 2.7391 2.7391 2.4222 1.6496 1.6496 1.1326 1.1326 1.1536 1.1536 0.7849 0.7849 0.7722 0.7722 0.6416 0.6416 0.6288 0.5220 0.5105 0.5105 0.3695 0.2710 0.2710 0.1232 0.3347 0.3102 0.2896 0.2643 0.2479 0.2401 0.2401 0.2065 0.1978 0.1711 0.1686 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.24592455 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.89080910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48655547 PAW double counting = 61690.42437898 -60069.10566239 entropy T*S EENTRO = -0.00043538 eigenvalues EBANDS = -2594.90311747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33473207 eV energy without entropy = -416.33429669 energy(sigma->0) = -416.33458694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12049 total energy-change (2. order) :-0.8003151E-01 (-0.4412873E-03) number of electron 674.0000011 magnetization 0.1384851 augmentation part 200.2152128 magnetization 0.1570382 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.108170 electrons x Angstroem Tr[quadrupol] -14312.944534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction 4.436047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22938E-01 rms(broyden)= 0.22937E-01 rms(prec ) = 0.25942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5379 23.8225 8.3629 3.0342 2.6603 2.6603 1.7630 1.7630 1.1321 1.1321 1.2302 1.2302 0.7841 0.7841 0.8426 0.8426 0.6406 0.6406 0.6064 0.6064 0.5303 0.5303 0.3917 0.1232 0.2710 0.2710 0.3569 0.3193 0.3083 0.2814 0.1978 0.2065 0.2399 0.2399 0.2483 0.2483 0.1711 0.1685 0.1671 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08804202 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405304.63891224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40528534 PAW double counting = 61688.33819550 -60067.00001329 entropy T*S EENTRO = -0.00034813 eigenvalues EBANDS = -2596.01544606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41476358 eV energy without entropy = -416.41441545 energy(sigma->0) = -416.41464753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11983 total energy-change (2. order) :-0.1155958E+00 (-0.3980781E-03) number of electron 674.0000011 magnetization 0.0952147 augmentation part 200.2142345 magnetization 0.0908157 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.088479 electrons x Angstroem Tr[quadrupol] -14312.842090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 3.364545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16096E-01 rms(broyden)= 0.16095E-01 rms(prec ) = 0.19260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 23.8298 9.5183 2.9786 2.7676 2.7676 1.8382 1.8382 1.1324 1.1324 1.2375 1.2375 0.7839 0.7839 0.8586 0.8586 0.6418 0.6418 0.6639 0.6639 0.5249 0.5092 0.5092 0.1232 0.3752 0.2710 0.2710 0.3484 0.3187 0.3050 0.2780 0.1978 0.2065 0.2487 0.2397 0.2397 0.2450 0.1711 0.1685 0.1671 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01665328 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405302.85139009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28896688 PAW double counting = 61690.83386352 -60069.54655020 entropy T*S EENTRO = -0.00030081 eigenvalues EBANDS = -2596.68003524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53035939 eV energy without entropy = -416.53005858 energy(sigma->0) = -416.53025912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10846 total energy-change (2. order) :-0.4737617E-01 (-0.7454733E-04) number of electron 674.0000011 magnetization 0.0053247 augmentation part 200.2151832 magnetization 0.0036064 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.081817 electrons x Angstroem Tr[quadrupol] -14312.844007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction 3.111195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99095E-02 rms(broyden)= 0.99089E-02 rms(prec ) = 0.10652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 23.9151 10.0839 2.8992 2.8992 2.6089 1.8869 1.8869 1.1325 1.1325 1.2595 1.2595 1.1154 0.7843 0.7843 0.7837 0.7837 0.6418 0.6418 0.6378 0.5730 0.5303 0.5303 0.1232 0.3908 0.2710 0.2710 0.3608 0.3276 0.3117 0.3061 0.2769 0.1978 0.2065 0.2483 0.2399 0.2399 0.2438 0.1711 0.1685 0.1671 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76333680 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405302.84733944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23739480 PAW double counting = 61689.68124764 -60068.42306050 entropy T*S EENTRO = -0.00034273 eigenvalues EBANDS = -2596.39740542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57773556 eV energy without entropy = -416.57739283 energy(sigma->0) = -416.57762132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.2818124E-01 (-0.4807687E-04) number of electron 674.0000011 magnetization -0.0402063 augmentation part 200.2160573 magnetization -0.0266341 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.075695 electrons x Angstroem Tr[quadrupol] -14312.858880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction 2.878421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97433E-02 rms(broyden)= 0.97429E-02 rms(prec ) = 0.11617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 23.9787 10.4350 3.0294 3.0294 2.2560 2.2560 1.5155 1.5155 1.1324 1.1324 1.2464 1.2464 0.7844 0.7844 0.8021 0.8021 0.6407 0.6407 0.6037 0.6037 0.5711 0.5429 0.5429 0.3927 0.1232 0.2710 0.2710 0.3607 0.3237 0.3095 0.2944 0.2732 0.1978 0.2065 0.2487 0.2396 0.2396 0.2433 0.1711 0.1685 0.1671 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53059141 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405303.11693427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20559009 PAW double counting = 61686.00877040 -60064.75625629 entropy T*S EENTRO = -0.00042716 eigenvalues EBANDS = -2595.88568426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60591680 eV energy without entropy = -416.60548964 energy(sigma->0) = -416.60577441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) :-0.1209697E-01 (-0.1675369E-04) number of electron 674.0000011 magnetization -0.0708269 augmentation part 200.2156429 magnetization -0.0488232 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.071024 electrons x Angstroem Tr[quadrupol] -14312.841025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 2.488866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60199E-02 rms(broyden)= 0.60195E-02 rms(prec ) = 0.63389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 24.0973 11.0912 3.2296 3.2296 2.3602 2.3602 1.6467 1.6467 1.1319 1.1319 1.2066 1.2066 0.9677 0.7842 0.7842 0.7786 0.7786 0.6410 0.6410 0.6474 0.6017 0.5353 0.5353 0.4212 0.1232 0.2710 0.2710 0.3696 0.3438 0.3190 0.3052 0.2823 0.1978 0.2065 0.2680 0.2485 0.2399 0.2399 0.2422 0.1711 0.1685 0.1671 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14105620 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405303.07643221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19592094 PAW double counting = 61684.12874757 -60062.86187419 entropy T*S EENTRO = -0.00048273 eigenvalues EBANDS = -2595.55338263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61801377 eV energy without entropy = -416.61753105 energy(sigma->0) = -416.61785287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) :-0.9312830E-02 (-0.1914754E-04) number of electron 674.0000011 magnetization -0.0682005 augmentation part 200.2146884 magnetization -0.0419810 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.065609 electrons x Angstroem Tr[quadrupol] -14312.834342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 2.299107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63317E-02 rms(broyden)= 0.63313E-02 rms(prec ) = 0.81899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5532 24.1517 11.5027 3.3295 3.3295 2.3405 2.3405 1.5966 1.5966 1.1321 1.1321 1.2150 1.2150 1.2059 0.7843 0.7843 0.7658 0.7366 0.7366 0.6411 0.6411 0.5442 0.5442 0.5803 0.5416 0.1232 0.3921 0.2710 0.2710 0.3636 0.3271 0.3166 0.3038 0.2786 0.1978 0.2065 0.2567 0.2486 0.2399 0.2399 0.2417 0.1711 0.1685 0.1671 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95131834 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405303.25623777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19188054 PAW double counting = 61683.30012440 -60062.01697426 entropy T*S EENTRO = -0.00049521 eigenvalues EBANDS = -2595.20537592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62732661 eV energy without entropy = -416.62683139 energy(sigma->0) = -416.62716153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8453 total energy-change (2. order) :-0.2344894E-02 (-0.5492948E-05) number of electron 674.0000011 magnetization -0.0268228 augmentation part 200.2143502 magnetization -0.0035854 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.062186 electrons x Angstroem Tr[quadrupol] -14312.840054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 1.993640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43774E-02 rms(broyden)= 0.43772E-02 rms(prec ) = 0.51960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5606 23.8939 11.6387 2.7599 2.7599 1.9439 1.9439 1.6071 1.6071 1.0279 1.0279 0.9653 0.9653 0.8729 0.7191 0.7191 0.6251 0.6251 0.5757 0.5302 0.5302 0.3837 0.3837 0.3578 0.1581 0.1721 0.1672 0.1685 0.1686 0.1974 0.2066 0.3247 0.3119 0.3053 0.2839 0.2766 0.2525 0.2465 0.2382 0.2409 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64586439 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405303.82695696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19155846 PAW double counting = 61683.52147463 -60062.23784072 entropy T*S EENTRO = -0.00048622 eigenvalues EBANDS = -2594.33171836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62967150 eV energy without entropy = -416.62918528 energy(sigma->0) = -416.62950943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7595 total energy-change (2. order) :-0.4397461E-03 (-0.2832266E-05) number of electron 674.0000011 magnetization -0.0284543 augmentation part 200.2136708 magnetization -0.0158787 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.061280 electrons x Angstroem Tr[quadrupol] -14312.853733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 1.964597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27164E-02 rms(broyden)= 0.27160E-02 rms(prec ) = 0.28635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 23.9010 11.7802 2.8182 2.8182 1.9419 1.9419 1.6939 1.6939 1.0385 1.0385 1.1259 0.9642 0.9642 0.6616 0.6616 0.7388 0.6204 0.6204 0.5726 0.5726 0.1310 0.4014 0.3710 0.3710 0.3435 0.3146 0.3146 0.1712 0.1671 0.1674 0.1685 0.1976 0.2864 0.2864 0.2065 0.2760 0.2497 0.2497 0.2389 0.2409 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61682472 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405304.42705573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19628098 PAW double counting = 61683.11237254 -60061.81777473 entropy T*S EENTRO = -0.00046813 eigenvalues EBANDS = -2593.71872417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63011125 eV energy without entropy = -416.62964311 energy(sigma->0) = -416.62995520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7161 total energy-change (2. order) :-0.8886377E-03 (-0.1710148E-05) number of electron 674.0000011 magnetization -0.0268633 augmentation part 200.2140123 magnetization -0.0152672 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.058757 electrons x Angstroem Tr[quadrupol] -14312.855876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 1.708384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20214E-02 rms(broyden)= 0.20212E-02 rms(prec ) = 0.21133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5454 23.9003 11.8511 2.9091 2.9091 1.9448 1.9448 1.8198 1.8198 1.0579 1.0579 1.2966 0.9662 0.9662 0.7088 0.7088 0.6806 0.6806 0.6036 0.6036 0.5521 0.5521 0.1384 0.3933 0.3702 0.3702 0.3338 0.1713 0.1672 0.1675 0.1685 0.1974 0.2067 0.3150 0.3117 0.2830 0.2830 0.2757 0.2486 0.2486 0.2410 0.2410 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36062069 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405304.91658208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19715177 PAW double counting = 61683.50806298 -60062.21572400 entropy T*S EENTRO = -0.00045450 eigenvalues EBANDS = -2592.97250802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63099988 eV energy without entropy = -416.63054538 energy(sigma->0) = -416.63084838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6645 total energy-change (2. order) :-0.4283241E-03 (-0.7628721E-06) number of electron 674.0000011 magnetization -0.0117937 augmentation part 200.2142022 magnetization -0.0013643 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.056978 electrons x Angstroem Tr[quadrupol] -14312.847099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 1.316667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17314E-02 rms(broyden)= 0.17312E-02 rms(prec ) = 0.18063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 23.8950 11.9363 3.4342 2.6983 2.0534 2.0534 1.9241 1.9241 1.3241 1.0584 1.0584 0.9676 0.9676 0.8207 0.8207 0.6854 0.6854 0.6078 0.6078 0.5562 0.5562 0.1412 0.4065 0.3802 0.3802 0.3584 0.1713 0.1672 0.1675 0.1685 0.1974 0.2067 0.3297 0.3118 0.3118 0.2804 0.2804 0.2753 0.2485 0.2485 0.2411 0.2411 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96890936 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405305.31562843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19811048 PAW double counting = 61683.76827500 -60062.47838420 entropy T*S EENTRO = -0.00045054 eigenvalues EBANDS = -2592.18069316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63142821 eV energy without entropy = -416.63097767 energy(sigma->0) = -416.63127803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6824 total energy-change (2. order) :-0.3301183E-03 (-0.8335539E-06) number of electron 674.0000011 magnetization -0.0028191 augmentation part 200.2139857 magnetization 0.0031861 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.054080 electrons x Angstroem Tr[quadrupol] -14312.964466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 3.347293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13810E-02 rms(broyden)= 0.13806E-02 rms(prec ) = 0.17885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 23.9008 11.9917 3.7298 2.6163 2.1079 2.1079 1.9246 1.9246 1.0669 1.0669 1.1825 1.1825 0.9670 0.9670 0.8199 0.6445 0.6445 0.6389 0.6389 0.5773 0.5687 0.5687 0.4080 0.1394 0.3627 0.3627 0.3413 0.1713 0.1671 0.1675 0.1685 0.1973 0.2068 0.3150 0.3150 0.2993 0.2993 0.2821 0.2738 0.2485 0.2485 0.2413 0.2413 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99954528 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405305.85391906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20010183 PAW double counting = 61684.04615637 -60062.75753017 entropy T*S EENTRO = -0.00045307 eigenvalues EBANDS = -2593.67409278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63175833 eV energy without entropy = -416.63130525 energy(sigma->0) = -416.63160730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5523 total energy-change (2. order) :-0.1995075E-03 (-0.3295226E-06) number of electron 674.0000011 magnetization 0.0037228 augmentation part 200.2137325 magnetization 0.0071079 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.052399 electrons x Angstroem Tr[quadrupol] -14313.016644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 4.181327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11968E-02 rms(broyden)= 0.11965E-02 rms(prec ) = 0.16737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 16.7162 12.0060 4.0158 2.3670 2.1241 2.1241 1.4428 1.4428 1.0941 1.0941 0.8019 0.8019 0.7749 0.7749 0.6924 0.6924 0.6212 0.6212 0.5047 0.0742 0.4288 0.4044 0.3692 0.3692 0.3420 0.1712 0.1665 0.1677 0.1684 0.2071 0.3250 0.3172 0.2991 0.2817 0.2743 0.2342 0.2382 0.2425 0.2503 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.83358411 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.11424289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20113102 PAW double counting = 61684.04217802 -60062.75341873 entropy T*S EENTRO = -0.00046083 eigenvalues EBANDS = -2594.24916181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63195783 eV energy without entropy = -416.63149700 energy(sigma->0) = -416.63180422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6151 total energy-change (2. order) :-0.2855333E-03 (-0.3476965E-06) number of electron 674.0000011 magnetization -0.0001081 augmentation part 200.2136464 magnetization 0.0012013 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.051779 electrons x Angstroem Tr[quadrupol] -14313.036698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 4.440776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50460E-03 rms(broyden)= 0.50364E-03 rms(prec ) = 0.56477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 16.7774 12.0212 4.0895 2.4451 2.1105 2.1105 1.5378 1.4365 1.4365 0.8297 0.8297 1.0117 0.7981 0.7981 0.7386 0.7386 0.7142 0.5633 0.5633 0.0588 0.4769 0.4171 0.3851 0.3691 0.3691 0.1712 0.1664 0.1677 0.1684 0.2071 0.3360 0.3262 0.3148 0.2986 0.2343 0.2374 0.2426 0.2496 0.2496 0.2747 0.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09303550 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.35772246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20209237 PAW double counting = 61683.90724033 -60062.61739655 entropy T*S EENTRO = -0.00045402 eigenvalues EBANDS = -2594.26747181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63224337 eV energy without entropy = -416.63178935 energy(sigma->0) = -416.63209203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4829 total energy-change (2. order) :-0.4600841E-03 (-0.1620292E-06) number of electron 674.0000011 magnetization -0.0036183 augmentation part 200.2136303 magnetization -0.0017943 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.052050 electrons x Angstroem Tr[quadrupol] -14313.028396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 4.308733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12790E-02 rms(broyden)= 0.12786E-02 rms(prec ) = 0.18332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 16.6857 12.0110 4.1165 2.6676 2.1116 2.1116 1.8164 1.4371 1.4371 0.7893 0.7893 0.9050 0.9050 0.7841 0.7841 0.7632 0.7632 0.0555 0.5739 0.5739 0.5211 0.5211 0.4011 0.3700 0.3700 0.3640 0.1712 0.1664 0.1677 0.1685 0.2071 0.3259 0.3259 0.3138 0.2989 0.2743 0.2795 0.2359 0.2359 0.2428 0.2499 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.96099126 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.44426115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20169989 PAW double counting = 61683.77270919 -60062.48341924 entropy T*S EENTRO = -0.00045146 eigenvalues EBANDS = -2594.04840521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63270345 eV energy without entropy = -416.63225199 energy(sigma->0) = -416.63255296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3513 total energy-change (2. order) :-0.2627977E-03 (-0.6074358E-07) number of electron 674.0000011 magnetization -0.0044350 augmentation part 200.2136292 magnetization -0.0020269 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.052067 electrons x Angstroem Tr[quadrupol] -14313.017628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 4.154817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92846E-03 rms(broyden)= 0.92799E-03 rms(prec ) = 0.12897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 16.7013 12.0008 4.4008 2.9659 2.1205 2.1205 2.0084 1.4358 1.4358 0.8191 0.8191 0.9591 0.9591 0.8228 0.8228 0.7077 0.7077 0.6621 0.0580 0.5860 0.5763 0.4788 0.4788 0.3921 0.3703 0.3703 0.1712 0.1664 0.1678 0.1684 0.2071 0.3464 0.3235 0.3235 0.3125 0.2987 0.2360 0.2360 0.2428 0.2499 0.2493 0.2744 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80707519 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.46664781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20134571 PAW double counting = 61683.73081785 -60062.44182620 entropy T*S EENTRO = -0.00045432 eigenvalues EBANDS = -2593.87170994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63296625 eV energy without entropy = -416.63251193 energy(sigma->0) = -416.63281481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3614 total energy-change (2. order) :-0.2269050E-03 (-0.6935143E-07) number of electron 674.0000011 magnetization -0.0026126 augmentation part 200.2136267 magnetization -0.0003605 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.051956 electrons x Angstroem Tr[quadrupol] -14313.007155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 3.990899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55210E-03 rms(broyden)= 0.55131E-03 rms(prec ) = 0.67972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 16.7182 12.0089 5.2220 3.2658 2.2463 2.0704 2.0704 1.4303 1.4303 0.9978 0.9978 0.7954 0.7954 0.8795 0.8795 0.6717 0.6717 0.6893 0.6893 0.0573 0.5982 0.5517 0.5517 0.3994 0.3729 0.3729 0.3633 0.1712 0.1664 0.1677 0.1684 0.2071 0.3324 0.3269 0.3160 0.2990 0.2804 0.2743 0.2679 0.2354 0.2366 0.2428 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64315757 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.51537806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20121479 PAW double counting = 61683.71227781 -60062.42340013 entropy T*S EENTRO = -0.00045395 eigenvalues EBANDS = -2593.65904445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63319315 eV energy without entropy = -416.63273920 energy(sigma->0) = -416.63304184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3934 total energy-change (2. order) :-0.2370274E-03 (-0.8947806E-07) number of electron 674.0000011 magnetization -0.0003557 augmentation part 200.2136141 magnetization 0.0010686 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.051934 electrons x Angstroem Tr[quadrupol] -14312.988838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 3.679344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33339E-03 rms(broyden)= 0.33210E-03 rms(prec ) = 0.37828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 11.8361 7.3982 4.4810 2.9046 2.2209 2.2209 1.5120 1.1610 1.1610 1.1098 1.1098 0.8870 0.8870 0.6694 0.6694 0.7067 0.7067 0.6402 0.0325 0.5248 0.4450 0.4450 0.4078 0.3837 0.1714 0.1663 0.1674 0.1685 0.3358 0.3432 0.3147 0.3057 0.2900 0.2351 0.2409 0.2378 0.2489 0.2582 0.2757 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33160277 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.58294000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20121003 PAW double counting = 61683.70610450 -60062.41724762 entropy T*S EENTRO = -0.00045496 eigenvalues EBANDS = -2593.28013817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63343018 eV energy without entropy = -416.63297522 energy(sigma->0) = -416.63327853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3253 total energy-change (2. order) :-0.1538621E-03 (-0.4463081E-07) number of electron 674.0000011 magnetization -0.0018684 augmentation part 200.2136011 magnetization -0.0011779 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.052032 electrons x Angstroem Tr[quadrupol] -14312.970037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 3.375771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19684E-03 rms(broyden)= 0.19466E-03 rms(prec ) = 0.20885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 11.8410 7.9268 5.4854 2.9775 2.2435 2.2435 1.1954 1.1954 1.5111 1.2234 1.0676 0.9122 0.9122 0.6853 0.6853 0.7640 0.6409 0.6409 0.0284 0.5778 0.5329 0.4427 0.4056 0.4056 0.1713 0.1663 0.1674 0.1685 0.3575 0.3433 0.3260 0.3153 0.3040 0.2867 0.2738 0.2721 0.2600 0.2488 0.2348 0.2378 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.02802903 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.59709665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20118241 PAW double counting = 61683.70141203 -60062.41223983 entropy T*S EENTRO = -0.00045619 eigenvalues EBANDS = -2592.96284812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63358404 eV energy without entropy = -416.63312786 energy(sigma->0) = -416.63343198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3639 total energy-change (2. order) :-0.1293244E-03 (-0.7555748E-07) number of electron 674.0000011 magnetization -0.0016771 augmentation part 200.2136178 magnetization -0.0008220 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.052079 electrons x Angstroem Tr[quadrupol] -14312.960725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 3.223460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24080E-03 rms(broyden)= 0.23902E-03 rms(prec ) = 0.28586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2470 11.8566 7.8359 6.1472 3.2088 2.2713 2.2713 1.5006 1.1900 1.1900 1.1893 1.1893 0.9464 0.9464 0.6837 0.6837 0.7325 0.7088 0.7088 0.0301 0.6008 0.5311 0.4427 0.4149 0.4149 0.3711 0.1659 0.1714 0.1675 0.1685 0.3563 0.2152 0.3284 0.3184 0.3184 0.3001 0.2821 0.2743 0.2634 0.2377 0.2408 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.87571877 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.62311758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20108394 PAW double counting = 61683.69109995 -60062.40213568 entropy T*S EENTRO = -0.00045348 eigenvalues EBANDS = -2592.78434257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63371337 eV energy without entropy = -416.63325989 energy(sigma->0) = -416.63356221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3320 total energy-change (2. order) :-0.8782303E-04 (-0.5116566E-07) number of electron 674.0000011 magnetization -0.0018778 augmentation part 200.2136267 magnetization -0.0011589 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.053030 electrons x Angstroem Tr[quadrupol] -14312.854843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 1.225439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73777E-03 rms(broyden)= 0.73717E-03 rms(prec ) = 0.10655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2571 11.8977 8.0402 6.2774 3.2999 2.2849 2.2849 1.5715 1.5715 1.1930 1.1930 1.3140 0.9121 0.9121 0.8447 0.8447 0.7038 0.7038 0.0101 0.6704 0.5975 0.5975 0.4475 0.4475 0.4237 0.3858 0.1654 0.1711 0.1673 0.1686 0.2042 0.3623 0.3461 0.3276 0.3185 0.3070 0.2997 0.2742 0.2809 0.2600 0.2380 0.2399 0.2484 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87769469 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.61421744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20099475 PAW double counting = 61683.70390676 -60062.41486288 entropy T*S EENTRO = -0.00045348 eigenvalues EBANDS = -2590.79529688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63380119 eV energy without entropy = -416.63334772 energy(sigma->0) = -416.63365003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3191 total energy-change (2. order) :-0.4436764E-04 (-0.4470559E-07) number of electron 674.0000011 magnetization -0.0017175 augmentation part 200.2136088 magnetization -0.0010105 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.052974 electrons x Angstroem Tr[quadrupol] -14312.805763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 0.275804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18836E-03 rms(broyden)= 0.18603E-03 rms(prec ) = 0.23980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 11.9394 8.1453 6.9204 3.4066 2.2856 2.2651 2.2651 1.5549 1.2333 1.2333 1.2675 0.8741 0.8741 0.9077 0.9077 0.7008 0.7008 0.7142 0.0128 0.6249 0.6249 0.5151 0.4511 0.4409 0.3972 0.3853 0.1655 0.1711 0.1673 0.1686 0.2040 0.3644 0.3459 0.3274 0.3181 0.3016 0.2955 0.2387 0.2387 0.2597 0.2484 0.2484 0.2744 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92806005 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.60555595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20092123 PAW double counting = 61683.72470537 -60062.43562367 entropy T*S EENTRO = -0.00045481 eigenvalues EBANDS = -2589.85433103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63384556 eV energy without entropy = -416.63339074 energy(sigma->0) = -416.63369395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3572 total energy-change (2. order) :-0.3941573E-04 (-0.6414580E-07) number of electron 674.0000011 magnetization -0.0003678 augmentation part 200.2135892 magnetization 0.0002027 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.052580 electrons x Angstroem Tr[quadrupol] -14312.797284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 0.116874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41513E-03 rms(broyden)= 0.41406E-03 rms(prec ) = 0.61378E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 11.6520 6.3506 3.2374 2.4796 2.2174 2.2174 1.4777 1.4777 1.4952 1.2400 1.1204 1.1204 0.8890 0.8890 0.7950 0.0186 0.6398 0.6046 0.6046 0.5295 0.4744 0.4744 0.4170 0.3865 0.1674 0.1674 0.1683 0.1921 0.2008 0.3591 0.3294 0.3186 0.2331 0.3064 0.2446 0.2493 0.2560 0.2756 0.2814 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76913069 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.60775208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20089906 PAW double counting = 61683.73249678 -60062.44333956 entropy T*S EENTRO = -0.00045775 eigenvalues EBANDS = -2589.69329539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63388497 eV energy without entropy = -416.63342722 energy(sigma->0) = -416.63373239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2505 total energy-change (2. order) :-0.1080565E-04 (-0.1214455E-07) number of electron 674.0000011 magnetization -0.0005969 augmentation part 200.2135685 magnetization -0.0004123 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.052474 electrons x Angstroem Tr[quadrupol] -14312.797568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 0.116637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31333E-03 rms(broyden)= 0.31197E-03 rms(prec ) = 0.46984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 11.7412 6.5217 3.2367 2.5108 2.2365 2.2365 1.4334 1.4334 1.5094 1.4034 1.4034 1.0745 0.9769 0.8823 0.7889 0.0188 0.6968 0.6602 0.5937 0.5490 0.4689 0.4689 0.4976 0.4155 0.3867 0.3569 0.1839 0.1673 0.1673 0.1683 0.1999 0.3300 0.3163 0.3101 0.2315 0.2802 0.2758 0.2655 0.2430 0.2528 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76889398 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.62625611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20099729 PAW double counting = 61683.73851339 -60062.44931873 entropy T*S EENTRO = -0.00045728 eigenvalues EBANDS = -2589.67470160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63389578 eV energy without entropy = -416.63343850 energy(sigma->0) = -416.63374335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.7005052E-05 (-0.1070779E-07) number of electron 674.0000011 magnetization -0.0005969 augmentation part 200.2135685 magnetization -0.0004123 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.052466 electrons x Angstroem Tr[quadrupol] -14312.797439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 0.116619 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76887649 Ewald energy TEWEN = 355447.45779996 -Hartree energ DENC = -405306.62378227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20098458 PAW double counting = 61683.73385202 -60062.44465093 entropy T*S EENTRO = -0.00045653 eigenvalues EBANDS = -2589.67715942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63390278 eV energy without entropy = -416.63344625 energy(sigma->0) = -416.63375061 -------------------------------------------------------------------------------------------------------- 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 -73.9483 2 -73.9412 3 -73.9449 4 -73.9437 5 -73.9385 6 -73.9300 7 -73.9362 8 -73.9389 9 -73.9452 10 -73.9405 11 -73.9484 12 -73.9334 13 -73.9449 14 -73.9472 15 -73.9462 16 -73.9423 17 -74.4720 18 -74.4706 19 -74.4613 20 -74.4560 21 -74.4655 22 -74.4601 23 -74.4509 24 -74.4692 25 -74.4531 26 -74.4585 27 -74.4593 28 -74.4595 29 -74.4720 30 -74.4716 31 -74.4650 32 -74.4584 33 -74.4583 34 -74.4410 35 -74.4772 36 -74.4674 37 -74.4600 38 -74.4591 39 -74.4643 40 -74.4681 41 -74.4427 42 -74.4409 43 -74.4399 44 -74.4465 45 -74.4384 46 -74.4587 47 -74.5071 48 -74.4508 49 -73.9068 50 -73.9490 51 -73.9367 52 -73.9493 53 -74.0882 54 -73.9246 55 -73.9354 56 -73.9565 57 -73.9565 58 -73.9386 59 -73.9497 60 -73.9319 61 -73.9553 62 -73.9328 63 -73.9297 64 -73.9599 65 -39.5029 66 -40.0038 67 -40.1294 68 -40.5133 69 -76.4629 70 -76.8818 71 -76.3888 72 -76.2682 73 -94.8972 E-fermi : -0.2873 XC(G=0): -5.1182 alpha+bet : -5.3836 Fermi energy: -0.2872815837 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3223 1.00000 2 -21.5062 1.00000 3 -20.8278 1.00000 4 -20.1115 1.00000 5 -12.4989 1.00000 6 -9.8986 1.00000 7 -9.4147 1.00000 8 -9.0503 1.00000 9 -8.5318 1.00000 10 -8.0656 1.00000 11 -8.0616 1.00000 12 -8.0575 1.00000 13 -8.0550 1.00000 14 -8.0534 1.00000 15 -8.0505 1.00000 16 -7.5404 1.00000 17 -7.3845 1.00000 18 -7.3460 1.00000 19 -7.1301 1.00000 20 -7.1281 1.00000 21 -7.1243 1.00000 22 -7.0194 1.00000 23 -6.9850 1.00000 24 -6.9841 1.00000 25 -6.9780 1.00000 26 -6.9658 1.00000 27 -6.9628 1.00000 28 -6.9585 1.00000 29 -6.9574 1.00000 30 -6.9519 1.00000 31 -6.8504 1.00000 32 -6.5287 1.00000 33 -6.5230 1.00000 34 -6.5221 1.00000 35 -6.3767 1.00000 36 -6.2219 1.00000 37 -6.2216 1.00000 38 -6.2185 1.00000 39 -6.2176 1.00000 40 -6.2142 1.00000 41 -6.2139 1.00000 42 -6.2100 1.00000 43 -6.2095 1.00000 44 -6.2085 1.00000 45 -6.2066 1.00000 46 -6.2060 1.00000 47 -6.2036 1.00000 48 -6.2018 1.00000 49 -6.1997 1.00000 50 -6.1326 1.00000 51 -6.1106 1.00000 52 -6.1090 1.00000 53 -6.0644 1.00000 54 -6.0583 1.00000 55 -6.0536 1.00000 56 -6.0492 1.00000 57 -6.0483 1.00000 58 -6.0461 1.00000 59 -6.0266 1.00000 60 -5.8640 1.00000 61 -5.8569 1.00000 62 -5.8528 1.00000 63 -5.8512 1.00000 64 -5.8432 1.00000 65 -5.7785 1.00000 66 -5.7347 1.00000 67 -5.7314 1.00000 68 -5.7308 1.00000 69 -5.7277 1.00000 70 -5.7249 1.00000 71 -5.7244 1.00000 72 -5.4744 1.00000 73 -5.3872 1.00000 74 -5.3815 1.00000 75 -5.3794 1.00000 76 -5.3758 1.00000 77 -5.3749 1.00000 78 -5.3633 1.00000 79 -5.2886 1.00000 80 -5.2770 1.00000 81 -5.2542 1.00000 82 -5.2376 1.00000 83 -5.2212 1.00000 84 -5.2186 1.00000 85 -5.2145 1.00000 86 -5.2124 1.00000 87 -5.2088 1.00000 88 -5.1802 1.00000 89 -5.1782 1.00000 90 -5.1766 1.00000 91 -5.1726 1.00000 92 -5.1689 1.00000 93 -5.1600 1.00000 94 -4.8024 1.00000 95 -4.7885 1.00000 96 -4.7730 1.00000 97 -4.7607 1.00000 98 -4.7582 1.00000 99 -4.7544 1.00000 100 -4.7334 1.00000 101 -4.7164 1.00000 102 -4.7132 1.00000 103 -4.7107 1.00000 104 -4.7080 1.00000 105 -4.7058 1.00000 106 -4.7032 1.00000 107 -4.7024 1.00000 108 -4.7016 1.00000 109 -4.6993 1.00000 110 -4.6959 1.00000 111 -4.6802 1.00000 112 -4.6347 1.00000 113 -4.5884 1.00000 114 -4.5751 1.00000 115 -4.5725 1.00000 116 -4.5706 1.00000 117 -4.5686 1.00000 118 -4.5615 1.00000 119 -4.3812 1.00000 120 -4.2895 1.00000 121 -4.2871 1.00000 122 -4.2797 1.00000 123 -4.2753 1.00000 124 -4.2727 1.00000 125 -4.2713 1.00000 126 -4.2660 1.00000 127 -4.2551 1.00000 128 -4.1986 1.00000 129 -4.1932 1.00000 130 -4.1800 1.00000 131 -4.1668 1.00000 132 -4.1451 1.00000 133 -4.1291 1.00000 134 -4.1232 1.00000 135 -4.1195 1.00000 136 -4.1163 1.00000 137 -4.1142 1.00000 138 -4.0581 1.00000 139 -3.9793 1.00000 140 -3.9747 1.00000 141 -3.9715 1.00000 142 -3.9695 1.00000 143 -3.9675 1.00000 144 -3.9631 1.00000 145 -3.9595 1.00000 146 -3.9572 1.00000 147 -3.9281 1.00000 148 -3.8487 1.00000 149 -3.8468 1.00000 150 -3.8428 1.00000 151 -3.7439 1.00000 152 -3.7415 1.00000 153 -3.7391 1.00000 154 -3.7380 1.00000 155 -3.7298 1.00000 156 -3.7196 1.00000 157 -3.6606 1.00000 158 -3.6511 1.00000 159 -3.6502 1.00000 160 -3.4975 1.00000 161 -3.4900 1.00000 162 -3.4877 1.00000 163 -3.4834 1.00000 164 -3.4816 1.00000 165 -3.4784 1.00000 166 -3.4047 1.00000 167 -3.3864 1.00000 168 -3.3833 1.00000 169 -3.3751 1.00000 170 -3.3731 1.00000 171 -3.3716 1.00000 172 -3.3606 1.00000 173 -3.3432 1.00000 174 -3.3165 1.00000 175 -3.3128 1.00000 176 -3.3087 1.00000 177 -3.3015 1.00000 178 -3.2968 1.00000 179 -3.2959 1.00000 180 -3.2952 1.00000 181 -3.2911 1.00000 182 -3.2899 1.00000 183 -3.2893 1.00000 184 -3.2860 1.00000 185 -3.2818 1.00000 186 -3.2814 1.00000 187 -3.2790 1.00000 188 -3.2783 1.00000 189 -3.2762 1.00000 190 -3.2719 1.00000 191 -3.2699 1.00000 192 -3.2662 1.00000 193 -3.2506 1.00000 194 -3.1731 1.00000 195 -3.1662 1.00000 196 -3.1525 1.00000 197 -3.1508 1.00000 198 -3.1439 1.00000 199 -3.1372 1.00000 200 -3.1199 1.00000 201 -3.0996 1.00000 202 -3.0939 1.00000 203 -3.0851 1.00000 204 -3.0837 1.00000 205 -3.0603 1.00000 206 -3.0513 1.00000 207 -3.0244 1.00000 208 -3.0034 1.00000 209 -2.9931 1.00000 210 -2.9875 1.00000 211 -2.9736 1.00000 212 -2.9722 1.00000 213 -2.9637 1.00000 214 -2.9528 1.00000 215 -2.9387 1.00000 216 -2.7743 1.00000 217 -2.5904 1.00000 218 -2.5880 1.00000 219 -2.5848 1.00000 220 -2.5816 1.00000 221 -2.5771 1.00000 222 -2.5748 1.00000 223 -2.5202 1.00000 224 -2.5170 1.00000 225 -2.5145 1.00000 226 -2.5097 1.00000 227 -2.5071 1.00000 228 -2.5044 1.00000 229 -2.4594 1.00000 230 -2.4566 1.00000 231 -2.4500 1.00000 232 -2.4122 1.00000 233 -2.4053 1.00000 234 -2.3912 1.00000 235 -2.3211 1.00000 236 -2.3152 1.00000 237 -2.3127 1.00000 238 -2.3058 1.00000 239 -2.3029 1.00000 240 -2.3001 1.00000 241 -2.2942 1.00000 242 -2.2539 1.00000 243 -2.2254 1.00000 244 -2.2196 1.00000 245 -2.2136 1.00000 246 -2.2059 1.00000 247 -2.1409 1.00000 248 -2.0586 1.00000 249 -1.9438 1.00000 250 -1.9293 1.00000 251 -1.9268 1.00000 252 -1.9162 1.00000 253 -1.9120 1.00000 254 -1.9090 1.00000 255 -1.8819 1.00000 256 -1.8605 1.00000 257 -1.8518 1.00000 258 -1.8427 1.00000 259 -1.8387 1.00000 260 -1.8306 1.00000 261 -1.8294 1.00000 262 -1.8284 1.00000 263 -1.8078 1.00000 264 -1.8060 1.00000 265 -1.8045 1.00000 266 -1.8006 1.00000 267 -1.7988 1.00000 268 -1.7887 1.00000 269 -1.6432 1.00000 270 -1.6318 1.00000 271 -1.6284 1.00000 272 -1.6219 1.00000 273 -1.6123 1.00000 274 -1.6078 1.00000 275 -1.5789 1.00000 276 -1.5649 1.00000 277 -1.5596 1.00000 278 -1.5571 1.00000 279 -1.5457 1.00000 280 -1.5279 1.00000 281 -1.5180 1.00000 282 -1.5120 1.00000 283 -1.5057 1.00000 284 -1.5000 1.00000 285 -1.4909 1.00000 286 -1.4800 1.00000 287 -1.4701 1.00000 288 -1.3624 1.00000 289 -1.3515 1.00000 290 -1.3488 1.00000 291 -1.3426 1.00000 292 -1.3397 1.00000 293 -1.3375 1.00000 294 -1.3143 1.00000 295 -1.2420 1.00000 296 -1.2353 1.00000 297 -1.2290 1.00000 298 -1.0637 1.00000 299 -1.0400 1.00000 300 -1.0212 1.00000 301 -0.8388 1.00000 302 -0.8332 1.00000 303 -0.8273 1.00000 304 -0.8234 1.00000 305 -0.8207 1.00000 306 -0.8158 1.00000 307 -0.7623 1.00000 308 -0.7590 1.00000 309 -0.6817 1.00000 310 -0.6476 1.00000 311 -0.6254 1.00000 312 -0.6205 1.00000 313 -0.6184 1.00000 314 -0.6054 1.00000 315 -0.5568 1.00000 316 -0.5091 1.00000 317 -0.5012 1.00000 318 -0.4512 1.00002 319 -0.4227 1.00043 320 -0.4179 1.00069 321 -0.4144 1.00096 322 -0.3167 0.91497 323 -0.3006 0.71723 324 -0.2585 0.09081 325 -0.2573 0.08009 326 -0.2539 0.05208 327 -0.2466 0.00656 328 -0.2454 0.00079 329 -0.2448 -0.00189 330 -0.2441 -0.00462 331 -0.2395 -0.01989 332 -0.2377 -0.02419 333 -0.2356 -0.02825 334 -0.2324 -0.03250 335 -0.2217 -0.03443 336 -0.1927 -0.01115 337 -0.1922 -0.01087 338 -0.1875 -0.00808 339 -0.0440 -0.00000 340 -0.0387 -0.00000 341 -0.0141 -0.00000 342 -0.0118 -0.00000 343 -0.0092 -0.00000 344 -0.0078 -0.00000 345 -0.0064 -0.00000 346 0.0014 -0.00000 347 0.0081 -0.00000 348 0.0103 -0.00000 349 0.0155 -0.00000 350 0.0164 -0.00000 351 0.0204 -0.00000 352 0.0230 -0.00000 353 0.1219 -0.00000 354 0.2940 -0.00000 355 0.2954 -0.00000 356 0.3011 -0.00000 357 0.3221 -0.00000 358 0.3226 -0.00000 359 0.3260 -0.00000 360 0.4008 -0.00000 361 0.6470 -0.00000 362 0.6624 -0.00000 363 0.7178 -0.00000 364 1.7743 0.00000 365 1.7759 0.00000 366 1.7785 0.00000 367 1.7792 0.00000 368 1.7799 0.00000 369 1.7812 0.00000 370 2.0015 0.00000 371 2.0267 0.00000 372 2.0979 0.00000 373 2.0999 0.00000 374 2.1112 0.00000 375 2.1128 0.00000 376 2.1202 0.00000 377 2.1392 0.00000 378 2.2112 0.00000 379 2.2999 0.00000 380 2.3074 0.00000 381 2.3125 0.00000 382 2.3191 0.00000 383 2.3231 0.00000 384 2.3927 0.00000 385 2.4461 0.00000 386 2.4507 0.00000 387 2.4674 0.00000 388 2.7795 0.00000 389 2.7881 0.00000 390 2.8042 0.00000 391 3.0484 0.00000 392 3.3937 0.00000 393 3.4176 0.00000 394 3.4271 0.00000 395 3.4503 0.00000 396 3.4616 0.00000 397 3.5391 0.00000 398 4.2648 0.00000 399 4.3609 0.00000 400 4.3857 0.00000 401 4.4344 0.00000 402 4.4404 0.00000 403 4.4687 0.00000 404 4.8958 0.00000 405 4.9520 0.00000 406 5.2005 0.00000 407 5.2299 0.00000 408 5.2741 0.00000 409 5.2889 0.00000 410 5.3307 0.00000 411 5.3484 0.00000 412 5.3770 0.00000 413 5.6008 0.00000 414 5.7006 0.00000 415 5.7290 0.00000 416 5.7463 0.00000 417 5.7916 0.00000 418 5.8295 0.00000 419 5.8587 0.00000 420 5.8864 0.00000 421 5.9871 0.00000 422 6.1696 0.00000 423 6.2176 0.00000 424 6.3098 0.00000 425 6.3426 0.00000 426 6.3564 0.00000 427 6.4225 0.00000 428 6.4501 0.00000 429 6.4864 0.00000 430 6.5880 0.00000 431 6.7096 0.00000 432 6.7907 0.00000 433 6.8594 0.00000 434 6.8787 0.00000 435 6.9119 0.00000 436 6.9990 0.00000 437 7.0493 0.00000 438 7.0943 0.00000 439 7.1057 0.00000 440 7.1126 0.00000 441 7.2280 0.00000 442 7.2744 0.00000 443 7.3446 0.00000 444 7.3711 0.00000 445 7.4064 0.00000 446 7.4568 0.00000 447 7.4654 0.00000 448 7.5098 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.3222 1.00000 2 -21.5062 1.00000 3 -20.8277 1.00000 4 -20.1116 1.00000 5 -12.4988 1.00000 6 -9.6559 1.00000 7 -9.4140 1.00000 8 -9.0527 1.00000 9 -8.9711 1.00000 10 -8.3654 1.00000 11 -8.3608 1.00000 12 -8.2928 1.00000 13 -7.6658 1.00000 14 -7.4951 1.00000 15 -7.4721 1.00000 16 -7.4675 1.00000 17 -7.3448 1.00000 18 -7.1678 1.00000 19 -7.1428 1.00000 20 -7.1366 1.00000 21 -7.1207 1.00000 22 -7.1152 1.00000 23 -6.9582 1.00000 24 -6.9556 1.00000 25 -6.9037 1.00000 26 -6.8798 1.00000 27 -6.7995 1.00000 28 -6.7968 1.00000 29 -6.7596 1.00000 30 -6.7343 1.00000 31 -6.7329 1.00000 32 -6.6296 1.00000 33 -6.6233 1.00000 34 -6.6019 1.00000 35 -6.5236 1.00000 36 -6.5178 1.00000 37 -6.5109 1.00000 38 -6.4151 1.00000 39 -6.4000 1.00000 40 -6.3986 1.00000 41 -6.3784 1.00000 42 -6.3705 1.00000 43 -6.3104 1.00000 44 -6.2623 1.00000 45 -6.2549 1.00000 46 -6.2269 1.00000 47 -6.1729 1.00000 48 -6.1491 1.00000 49 -6.1105 1.00000 50 -6.0887 1.00000 51 -6.0862 1.00000 52 -6.0561 1.00000 53 -6.0492 1.00000 54 -6.0280 1.00000 55 -6.0245 1.00000 56 -6.0090 1.00000 57 -5.9948 1.00000 58 -5.9939 1.00000 59 -5.9904 1.00000 60 -5.9826 1.00000 61 -5.9806 1.00000 62 -5.9782 1.00000 63 -5.9046 1.00000 64 -5.8946 1.00000 65 -5.8799 1.00000 66 -5.8266 1.00000 67 -5.8209 1.00000 68 -5.7482 1.00000 69 -5.7304 1.00000 70 -5.7155 1.00000 71 -5.6495 1.00000 72 -5.6434 1.00000 73 -5.6297 1.00000 74 -5.6273 1.00000 75 -5.5716 1.00000 76 -5.5679 1.00000 77 -5.4802 1.00000 78 -5.4388 1.00000 79 -5.4206 1.00000 80 -5.3272 1.00000 81 -5.3212 1.00000 82 -5.2670 1.00000 83 -5.2610 1.00000 84 -5.2199 1.00000 85 -5.2001 1.00000 86 -5.1891 1.00000 87 -5.1138 1.00000 88 -5.1066 1.00000 89 -5.0909 1.00000 90 -5.0869 1.00000 91 -5.0531 1.00000 92 -5.0437 1.00000 93 -5.0259 1.00000 94 -5.0092 1.00000 95 -4.9777 1.00000 96 -4.9267 1.00000 97 -4.9183 1.00000 98 -4.8700 1.00000 99 -4.8578 1.00000 100 -4.8196 1.00000 101 -4.8144 1.00000 102 -4.8022 1.00000 103 -4.7899 1.00000 104 -4.7796 1.00000 105 -4.7405 1.00000 106 -4.7378 1.00000 107 -4.6948 1.00000 108 -4.6627 1.00000 109 -4.6581 1.00000 110 -4.6289 1.00000 111 -4.6136 1.00000 112 -4.5972 1.00000 113 -4.5864 1.00000 114 -4.5501 1.00000 115 -4.5441 1.00000 116 -4.5075 1.00000 117 -4.4199 1.00000 118 -4.4053 1.00000 119 -4.3953 1.00000 120 -4.3719 1.00000 121 -4.3614 1.00000 122 -4.3236 1.00000 123 -4.2946 1.00000 124 -4.2491 1.00000 125 -4.2099 1.00000 126 -4.2000 1.00000 127 -4.1935 1.00000 128 -4.1860 1.00000 129 -4.1610 1.00000 130 -4.1325 1.00000 131 -4.1020 1.00000 132 -4.0945 1.00000 133 -4.0904 1.00000 134 -4.0819 1.00000 135 -4.0644 1.00000 136 -4.0362 1.00000 137 -4.0218 1.00000 138 -4.0140 1.00000 139 -3.9977 1.00000 140 -3.9831 1.00000 141 -3.9704 1.00000 142 -3.9593 1.00000 143 -3.9341 1.00000 144 -3.9055 1.00000 145 -3.8831 1.00000 146 -3.8420 1.00000 147 -3.8053 1.00000 148 -3.7971 1.00000 149 -3.7935 1.00000 150 -3.7874 1.00000 151 -3.7789 1.00000 152 -3.7724 1.00000 153 -3.7492 1.00000 154 -3.7131 1.00000 155 -3.7091 1.00000 156 -3.6890 1.00000 157 -3.6636 1.00000 158 -3.6552 1.00000 159 -3.6363 1.00000 160 -3.6285 1.00000 161 -3.5944 1.00000 162 -3.5866 1.00000 163 -3.5810 1.00000 164 -3.5760 1.00000 165 -3.5730 1.00000 166 -3.5630 1.00000 167 -3.5299 1.00000 168 -3.5238 1.00000 169 -3.5163 1.00000 170 -3.4661 1.00000 171 -3.4631 1.00000 172 -3.4488 1.00000 173 -3.4398 1.00000 174 -3.4323 1.00000 175 -3.4173 1.00000 176 -3.4078 1.00000 177 -3.4001 1.00000 178 -3.3912 1.00000 179 -3.3809 1.00000 180 -3.3694 1.00000 181 -3.3259 1.00000 182 -3.3081 1.00000 183 -3.2944 1.00000 184 -3.2782 1.00000 185 -3.2692 1.00000 186 -3.2649 1.00000 187 -3.2550 1.00000 188 -3.2423 1.00000 189 -3.2283 1.00000 190 -3.2232 1.00000 191 -3.2210 1.00000 192 -3.2185 1.00000 193 -3.2027 1.00000 194 -3.1928 1.00000 195 -3.1884 1.00000 196 -3.1775 1.00000 197 -3.1279 1.00000 198 -3.1156 1.00000 199 -3.0812 1.00000 200 -3.0367 1.00000 201 -3.0141 1.00000 202 -2.9847 1.00000 203 -2.9404 1.00000 204 -2.9286 1.00000 205 -2.9236 1.00000 206 -2.9090 1.00000 207 -2.8986 1.00000 208 -2.8718 1.00000 209 -2.8088 1.00000 210 -2.8044 1.00000 211 -2.7954 1.00000 212 -2.7900 1.00000 213 -2.7799 1.00000 214 -2.6561 1.00000 215 -2.6430 1.00000 216 -2.6302 1.00000 217 -2.6266 1.00000 218 -2.6091 1.00000 219 -2.5807 1.00000 220 -2.4932 1.00000 221 -2.4663 1.00000 222 -2.4618 1.00000 223 -2.4587 1.00000 224 -2.4566 1.00000 225 -2.4519 1.00000 226 -2.4458 1.00000 227 -2.4404 1.00000 228 -2.4278 1.00000 229 -2.4230 1.00000 230 -2.4132 1.00000 231 -2.3885 1.00000 232 -2.3740 1.00000 233 -2.3638 1.00000 234 -2.3482 1.00000 235 -2.3435 1.00000 236 -2.2933 1.00000 237 -2.2628 1.00000 238 -2.2531 1.00000 239 -2.2412 1.00000 240 -2.2353 1.00000 241 -2.2218 1.00000 242 -2.1890 1.00000 243 -2.1766 1.00000 244 -2.1487 1.00000 245 -2.0971 1.00000 246 -2.0754 1.00000 247 -2.0446 1.00000 248 -2.0234 1.00000 249 -2.0097 1.00000 250 -1.9984 1.00000 251 -1.9815 1.00000 252 -1.9729 1.00000 253 -1.8950 1.00000 254 -1.8867 1.00000 255 -1.8662 1.00000 256 -1.8346 1.00000 257 -1.7967 1.00000 258 -1.7924 1.00000 259 -1.7035 1.00000 260 -1.6862 1.00000 261 -1.6830 1.00000 262 -1.6642 1.00000 263 -1.6579 1.00000 264 -1.6443 1.00000 265 -1.6436 1.00000 266 -1.5988 1.00000 267 -1.5816 1.00000 268 -1.5155 1.00000 269 -1.4965 1.00000 270 -1.4819 1.00000 271 -1.4769 1.00000 272 -1.4713 1.00000 273 -1.4542 1.00000 274 -1.4286 1.00000 275 -1.4185 1.00000 276 -1.3986 1.00000 277 -1.3959 1.00000 278 -1.3900 1.00000 279 -1.3850 1.00000 280 -1.3747 1.00000 281 -1.3559 1.00000 282 -1.3472 1.00000 283 -1.3409 1.00000 284 -1.3039 1.00000 285 -1.2903 1.00000 286 -1.2722 1.00000 287 -1.2598 1.00000 288 -1.2373 1.00000 289 -1.2236 1.00000 290 -1.1858 1.00000 291 -1.1831 1.00000 292 -1.1417 1.00000 293 -1.1261 1.00000 294 -1.1234 1.00000 295 -1.1220 1.00000 296 -1.1104 1.00000 297 -1.0745 1.00000 298 -0.9621 1.00000 299 -0.9574 1.00000 300 -0.9229 1.00000 301 -0.9124 1.00000 302 -0.9017 1.00000 303 -0.8940 1.00000 304 -0.8647 1.00000 305 -0.8488 1.00000 306 -0.8311 1.00000 307 -0.7934 1.00000 308 -0.7834 1.00000 309 -0.7678 1.00000 310 -0.7306 1.00000 311 -0.7195 1.00000 312 -0.7157 1.00000 313 -0.7017 1.00000 314 -0.6671 1.00000 315 -0.6553 1.00000 316 -0.6515 1.00000 317 -0.6127 1.00000 318 -0.5997 1.00000 319 -0.5919 1.00000 320 -0.5849 1.00000 321 -0.5408 1.00000 322 -0.5244 1.00000 323 -0.5015 1.00000 324 -0.4927 1.00000 325 -0.4758 1.00000 326 -0.4727 1.00000 327 -0.4672 1.00000 328 -0.4570 1.00001 329 -0.4492 1.00002 330 -0.4234 1.00041 331 -0.4166 1.00078 332 -0.4076 1.00174 333 -0.4036 1.00243 334 -0.4007 1.00305 335 -0.3869 1.00821 336 -0.3646 1.02558 337 -0.3002 0.71076 338 -0.2815 0.40276 339 -0.2747 0.29405 340 -0.2696 0.21989 341 -0.2217 -0.03444 342 -0.2157 -0.03052 343 -0.2098 -0.02540 344 -0.2059 -0.02179 345 -0.2033 -0.01948 346 -0.2001 -0.01666 347 -0.1747 -0.00327 348 -0.1714 -0.00252 349 -0.0463 -0.00000 350 -0.0162 -0.00000 351 -0.0119 -0.00000 352 0.0170 -0.00000 353 0.0198 -0.00000 354 0.0452 -0.00000 355 0.0510 -0.00000 356 0.0604 -0.00000 357 0.2624 -0.00000 358 0.3678 -0.00000 359 0.3869 -0.00000 360 0.3876 -0.00000 361 0.4951 -0.00000 362 0.5228 -0.00000 363 0.5698 -0.00000 364 0.5738 -0.00000 365 0.6373 -0.00000 366 1.2051 0.00000 367 1.3204 0.00000 368 1.3270 0.00000 369 1.4201 0.00000 370 1.5015 0.00000 371 1.5980 0.00000 372 1.6275 0.00000 373 1.6933 0.00000 374 1.6973 0.00000 375 1.8121 0.00000 376 1.8586 0.00000 377 2.0166 0.00000 378 2.0404 0.00000 379 2.1972 0.00000 380 2.2211 0.00000 381 2.6342 0.00000 382 2.6797 0.00000 383 2.7134 0.00000 384 2.7441 0.00000 385 2.8870 0.00000 386 2.9648 0.00000 387 3.1336 0.00000 388 3.2395 0.00000 389 3.2437 0.00000 390 3.2901 0.00000 391 3.3142 0.00000 392 3.7134 0.00000 393 3.7253 0.00000 394 3.8838 0.00000 395 3.9348 0.00000 396 3.9716 0.00000 397 4.0209 0.00000 398 4.0399 0.00000 399 4.1697 0.00000 400 4.1868 0.00000 401 4.8634 0.00000 402 4.9425 0.00000 403 4.9720 0.00000 404 4.9790 0.00000 405 5.1574 0.00000 406 5.1841 0.00000 407 5.2927 0.00000 408 5.3616 0.00000 409 5.3791 0.00000 410 5.4180 0.00000 411 5.4382 0.00000 412 5.4989 0.00000 413 5.6502 0.00000 414 5.6765 0.00000 415 5.6899 0.00000 416 5.8384 0.00000 417 5.8685 0.00000 418 5.8846 0.00000 419 5.8992 0.00000 420 5.9029 0.00000 421 5.9141 0.00000 422 5.9299 0.00000 423 5.9603 0.00000 424 6.0071 0.00000 425 6.0328 0.00000 426 6.1199 0.00000 427 6.2063 0.00000 428 6.3065 0.00000 429 6.3983 0.00000 430 6.4653 0.00000 431 6.5170 0.00000 432 6.5393 0.00000 433 6.6184 0.00000 434 6.6618 0.00000 435 6.6721 0.00000 436 6.7053 0.00000 437 6.7327 0.00000 438 6.7531 0.00000 439 6.7803 0.00000 440 6.8548 0.00000 441 6.8713 0.00000 442 6.9081 0.00000 443 6.9759 0.00000 444 7.0460 0.00000 445 7.0584 0.00000 446 7.1533 0.00000 447 7.2116 0.00000 448 7.3342 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3223 1.00000 2 -21.5062 1.00000 3 -20.8277 1.00000 4 -20.1115 1.00000 5 -12.4988 1.00000 6 -9.6559 1.00000 7 -9.4139 1.00000 8 -9.0507 1.00000 9 -8.9733 1.00000 10 -8.3652 1.00000 11 -8.3612 1.00000 12 -8.2930 1.00000 13 -7.6664 1.00000 14 -7.4920 1.00000 15 -7.4739 1.00000 16 -7.4665 1.00000 17 -7.3435 1.00000 18 -7.1661 1.00000 19 -7.1435 1.00000 20 -7.1377 1.00000 21 -7.1303 1.00000 22 -7.1103 1.00000 23 -6.9594 1.00000 24 -6.9570 1.00000 25 -6.9039 1.00000 26 -6.8699 1.00000 27 -6.8006 1.00000 28 -6.7978 1.00000 29 -6.7587 1.00000 30 -6.7347 1.00000 31 -6.7327 1.00000 32 -6.6372 1.00000 33 -6.6213 1.00000 34 -6.5980 1.00000 35 -6.5210 1.00000 36 -6.5174 1.00000 37 -6.5102 1.00000 38 -6.4136 1.00000 39 -6.4009 1.00000 40 -6.3973 1.00000 41 -6.3763 1.00000 42 -6.3699 1.00000 43 -6.2973 1.00000 44 -6.2562 1.00000 45 -6.2519 1.00000 46 -6.2330 1.00000 47 -6.1961 1.00000 48 -6.1514 1.00000 49 -6.1258 1.00000 50 -6.0893 1.00000 51 -6.0868 1.00000 52 -6.0570 1.00000 53 -6.0468 1.00000 54 -6.0271 1.00000 55 -6.0152 1.00000 56 -6.0092 1.00000 57 -5.9996 1.00000 58 -5.9936 1.00000 59 -5.9914 1.00000 60 -5.9822 1.00000 61 -5.9813 1.00000 62 -5.9789 1.00000 63 -5.9336 1.00000 64 -5.8930 1.00000 65 -5.8657 1.00000 66 -5.8256 1.00000 67 -5.8149 1.00000 68 -5.7539 1.00000 69 -5.7266 1.00000 70 -5.7160 1.00000 71 -5.6457 1.00000 72 -5.6439 1.00000 73 -5.6307 1.00000 74 -5.6221 1.00000 75 -5.5699 1.00000 76 -5.5687 1.00000 77 -5.4831 1.00000 78 -5.4401 1.00000 79 -5.4174 1.00000 80 -5.3235 1.00000 81 -5.3139 1.00000 82 -5.2655 1.00000 83 -5.2609 1.00000 84 -5.2186 1.00000 85 -5.2087 1.00000 86 -5.1837 1.00000 87 -5.1136 1.00000 88 -5.1087 1.00000 89 -5.0896 1.00000 90 -5.0849 1.00000 91 -5.0485 1.00000 92 -5.0456 1.00000 93 -5.0234 1.00000 94 -5.0130 1.00000 95 -4.9764 1.00000 96 -4.9252 1.00000 97 -4.9174 1.00000 98 -4.8712 1.00000 99 -4.8568 1.00000 100 -4.8179 1.00000 101 -4.8146 1.00000 102 -4.7996 1.00000 103 -4.7879 1.00000 104 -4.7802 1.00000 105 -4.7401 1.00000 106 -4.7381 1.00000 107 -4.6869 1.00000 108 -4.6654 1.00000 109 -4.6586 1.00000 110 -4.6337 1.00000 111 -4.6221 1.00000 112 -4.5898 1.00000 113 -4.5816 1.00000 114 -4.5526 1.00000 115 -4.5424 1.00000 116 -4.5094 1.00000 117 -4.4310 1.00000 118 -4.4062 1.00000 119 -4.3920 1.00000 120 -4.3695 1.00000 121 -4.3656 1.00000 122 -4.3186 1.00000 123 -4.2935 1.00000 124 -4.2604 1.00000 125 -4.2080 1.00000 126 -4.2004 1.00000 127 -4.1969 1.00000 128 -4.1848 1.00000 129 -4.1638 1.00000 130 -4.1236 1.00000 131 -4.1054 1.00000 132 -4.0934 1.00000 133 -4.0916 1.00000 134 -4.0812 1.00000 135 -4.0714 1.00000 136 -4.0383 1.00000 137 -4.0207 1.00000 138 -4.0132 1.00000 139 -3.9956 1.00000 140 -3.9797 1.00000 141 -3.9689 1.00000 142 -3.9563 1.00000 143 -3.9318 1.00000 144 -3.9039 1.00000 145 -3.8818 1.00000 146 -3.8428 1.00000 147 -3.8069 1.00000 148 -3.7988 1.00000 149 -3.7909 1.00000 150 -3.7873 1.00000 151 -3.7788 1.00000 152 -3.7747 1.00000 153 -3.7475 1.00000 154 -3.7118 1.00000 155 -3.7084 1.00000 156 -3.6887 1.00000 157 -3.6619 1.00000 158 -3.6552 1.00000 159 -3.6384 1.00000 160 -3.6269 1.00000 161 -3.5947 1.00000 162 -3.5853 1.00000 163 -3.5790 1.00000 164 -3.5742 1.00000 165 -3.5714 1.00000 166 -3.5582 1.00000 167 -3.5307 1.00000 168 -3.5198 1.00000 169 -3.5166 1.00000 170 -3.4678 1.00000 171 -3.4585 1.00000 172 -3.4504 1.00000 173 -3.4372 1.00000 174 -3.4260 1.00000 175 -3.4211 1.00000 176 -3.4034 1.00000 177 -3.3966 1.00000 178 -3.3894 1.00000 179 -3.3801 1.00000 180 -3.3694 1.00000 181 -3.3282 1.00000 182 -3.3076 1.00000 183 -3.2929 1.00000 184 -3.2783 1.00000 185 -3.2732 1.00000 186 -3.2651 1.00000 187 -3.2529 1.00000 188 -3.2427 1.00000 189 -3.2317 1.00000 190 -3.2267 1.00000 191 -3.2226 1.00000 192 -3.2194 1.00000 193 -3.2006 1.00000 194 -3.1956 1.00000 195 -3.1849 1.00000 196 -3.1804 1.00000 197 -3.1433 1.00000 198 -3.1160 1.00000 199 -3.0927 1.00000 200 -3.0357 1.00000 201 -3.0128 1.00000 202 -2.9973 1.00000 203 -2.9413 1.00000 204 -2.9267 1.00000 205 -2.9240 1.00000 206 -2.9069 1.00000 207 -2.8990 1.00000 208 -2.8732 1.00000 209 -2.8131 1.00000 210 -2.8037 1.00000 211 -2.7966 1.00000 212 -2.7898 1.00000 213 -2.7634 1.00000 214 -2.6516 1.00000 215 -2.6416 1.00000 216 -2.6289 1.00000 217 -2.6249 1.00000 218 -2.6182 1.00000 219 -2.5890 1.00000 220 -2.4999 1.00000 221 -2.4677 1.00000 222 -2.4641 1.00000 223 -2.4596 1.00000 224 -2.4549 1.00000 225 -2.4513 1.00000 226 -2.4464 1.00000 227 -2.4423 1.00000 228 -2.4350 1.00000 229 -2.4231 1.00000 230 -2.4026 1.00000 231 -2.3844 1.00000 232 -2.3756 1.00000 233 -2.3556 1.00000 234 -2.3508 1.00000 235 -2.3349 1.00000 236 -2.3015 1.00000 237 -2.2687 1.00000 238 -2.2547 1.00000 239 -2.2423 1.00000 240 -2.2403 1.00000 241 -2.2119 1.00000 242 -2.1917 1.00000 243 -2.1814 1.00000 244 -2.1467 1.00000 245 -2.0782 1.00000 246 -2.0708 1.00000 247 -2.0436 1.00000 248 -2.0247 1.00000 249 -2.0132 1.00000 250 -1.9998 1.00000 251 -1.9811 1.00000 252 -1.9723 1.00000 253 -1.8957 1.00000 254 -1.8863 1.00000 255 -1.8677 1.00000 256 -1.8540 1.00000 257 -1.7957 1.00000 258 -1.7913 1.00000 259 -1.7029 1.00000 260 -1.6865 1.00000 261 -1.6835 1.00000 262 -1.6648 1.00000 263 -1.6564 1.00000 264 -1.6474 1.00000 265 -1.6433 1.00000 266 -1.5987 1.00000 267 -1.5749 1.00000 268 -1.5152 1.00000 269 -1.4957 1.00000 270 -1.4820 1.00000 271 -1.4740 1.00000 272 -1.4673 1.00000 273 -1.4527 1.00000 274 -1.4302 1.00000 275 -1.4206 1.00000 276 -1.3992 1.00000 277 -1.3954 1.00000 278 -1.3909 1.00000 279 -1.3849 1.00000 280 -1.3722 1.00000 281 -1.3571 1.00000 282 -1.3485 1.00000 283 -1.3338 1.00000 284 -1.3110 1.00000 285 -1.2897 1.00000 286 -1.2739 1.00000 287 -1.2600 1.00000 288 -1.2421 1.00000 289 -1.2283 1.00000 290 -1.1870 1.00000 291 -1.1825 1.00000 292 -1.1447 1.00000 293 -1.1284 1.00000 294 -1.1235 1.00000 295 -1.1147 1.00000 296 -1.1110 1.00000 297 -1.0736 1.00000 298 -0.9636 1.00000 299 -0.9582 1.00000 300 -0.9252 1.00000 301 -0.9130 1.00000 302 -0.9010 1.00000 303 -0.8965 1.00000 304 -0.8524 1.00000 305 -0.8474 1.00000 306 -0.8304 1.00000 307 -0.7926 1.00000 308 -0.7822 1.00000 309 -0.7696 1.00000 310 -0.7345 1.00000 311 -0.7205 1.00000 312 -0.7174 1.00000 313 -0.6932 1.00000 314 -0.6664 1.00000 315 -0.6552 1.00000 316 -0.6512 1.00000 317 -0.6125 1.00000 318 -0.5992 1.00000 319 -0.5946 1.00000 320 -0.5793 1.00000 321 -0.5417 1.00000 322 -0.5279 1.00000 323 -0.5040 1.00000 324 -0.4919 1.00000 325 -0.4748 1.00000 326 -0.4703 1.00000 327 -0.4670 1.00000 328 -0.4585 1.00001 329 -0.4498 1.00002 330 -0.4244 1.00037 331 -0.4149 1.00091 332 -0.4113 1.00127 333 -0.4045 1.00226 334 -0.4022 1.00272 335 -0.3896 1.00688 336 -0.3611 1.02866 337 -0.3022 0.74072 338 -0.2834 0.43479 339 -0.2751 0.30080 340 -0.2685 0.20527 341 -0.2212 -0.03420 342 -0.2143 -0.02939 343 -0.2118 -0.02725 344 -0.2063 -0.02219 345 -0.2051 -0.02103 346 -0.2017 -0.01804 347 -0.1734 -0.00296 348 -0.1718 -0.00260 349 -0.0506 -0.00000 350 -0.0133 -0.00000 351 -0.0069 -0.00000 352 0.0174 -0.00000 353 0.0226 -0.00000 354 0.0469 -0.00000 355 0.0526 -0.00000 356 0.0613 -0.00000 357 0.2657 -0.00000 358 0.3708 -0.00000 359 0.3874 -0.00000 360 0.3879 -0.00000 361 0.4848 -0.00000 362 0.5265 -0.00000 363 0.5663 -0.00000 364 0.5838 -0.00000 365 0.6484 -0.00000 366 1.2057 0.00000 367 1.3198 0.00000 368 1.3292 0.00000 369 1.4267 0.00000 370 1.4903 0.00000 371 1.5910 0.00000 372 1.6393 0.00000 373 1.6935 0.00000 374 1.6959 0.00000 375 1.7999 0.00000 376 1.8717 0.00000 377 2.0211 0.00000 378 2.0292 0.00000 379 2.1973 0.00000 380 2.2136 0.00000 381 2.6340 0.00000 382 2.6745 0.00000 383 2.7106 0.00000 384 2.7329 0.00000 385 2.9269 0.00000 386 2.9746 0.00000 387 3.0812 0.00000 388 3.2397 0.00000 389 3.2435 0.00000 390 3.2979 0.00000 391 3.3259 0.00000 392 3.6821 0.00000 393 3.7582 0.00000 394 3.8934 0.00000 395 3.9148 0.00000 396 3.9696 0.00000 397 4.0138 0.00000 398 4.0450 0.00000 399 4.1621 0.00000 400 4.1981 0.00000 401 4.8665 0.00000 402 4.9608 0.00000 403 4.9736 0.00000 404 4.9840 0.00000 405 5.1544 0.00000 406 5.1809 0.00000 407 5.2944 0.00000 408 5.3681 0.00000 409 5.3864 0.00000 410 5.3965 0.00000 411 5.4221 0.00000 412 5.5621 0.00000 413 5.6349 0.00000 414 5.6627 0.00000 415 5.7151 0.00000 416 5.8157 0.00000 417 5.8479 0.00000 418 5.8677 0.00000 419 5.8877 0.00000 420 5.9098 0.00000 421 5.9153 0.00000 422 5.9293 0.00000 423 5.9739 0.00000 424 5.9919 0.00000 425 6.0160 0.00000 426 6.0363 0.00000 427 6.2448 0.00000 428 6.3386 0.00000 429 6.4315 0.00000 430 6.4453 0.00000 431 6.5039 0.00000 432 6.5581 0.00000 433 6.6135 0.00000 434 6.6656 0.00000 435 6.6852 0.00000 436 6.7097 0.00000 437 6.7289 0.00000 438 6.7684 0.00000 439 6.7939 0.00000 440 6.8617 0.00000 441 6.8803 0.00000 442 6.9899 0.00000 443 7.0365 0.00000 444 7.0620 0.00000 445 7.1352 0.00000 446 7.1557 0.00000 447 7.1960 0.00000 448 7.2799 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3223 1.00000 2 -21.5062 1.00000 3 -20.8278 1.00000 4 -20.1115 1.00000 5 -12.4988 1.00000 6 -9.6566 1.00000 7 -9.4141 1.00000 8 -9.0515 1.00000 9 -8.9717 1.00000 10 -8.3638 1.00000 11 -8.3624 1.00000 12 -8.2926 1.00000 13 -7.6688 1.00000 14 -7.4873 1.00000 15 -7.4724 1.00000 16 -7.4636 1.00000 17 -7.3464 1.00000 18 -7.1650 1.00000 19 -7.1434 1.00000 20 -7.1397 1.00000 21 -7.1367 1.00000 22 -7.1158 1.00000 23 -6.9599 1.00000 24 -6.9542 1.00000 25 -6.9016 1.00000 26 -6.8711 1.00000 27 -6.7999 1.00000 28 -6.7980 1.00000 29 -6.7572 1.00000 30 -6.7326 1.00000 31 -6.7322 1.00000 32 -6.6351 1.00000 33 -6.6244 1.00000 34 -6.5985 1.00000 35 -6.5236 1.00000 36 -6.5167 1.00000 37 -6.5101 1.00000 38 -6.4122 1.00000 39 -6.4013 1.00000 40 -6.3984 1.00000 41 -6.3782 1.00000 42 -6.3731 1.00000 43 -6.2979 1.00000 44 -6.2602 1.00000 45 -6.2512 1.00000 46 -6.2365 1.00000 47 -6.1938 1.00000 48 -6.1493 1.00000 49 -6.1211 1.00000 50 -6.0859 1.00000 51 -6.0827 1.00000 52 -6.0549 1.00000 53 -6.0463 1.00000 54 -6.0278 1.00000 55 -6.0147 1.00000 56 -6.0059 1.00000 57 -6.0017 1.00000 58 -5.9941 1.00000 59 -5.9923 1.00000 60 -5.9815 1.00000 61 -5.9796 1.00000 62 -5.9779 1.00000 63 -5.9289 1.00000 64 -5.8948 1.00000 65 -5.8618 1.00000 66 -5.8248 1.00000 67 -5.8155 1.00000 68 -5.7578 1.00000 69 -5.7274 1.00000 70 -5.7145 1.00000 71 -5.6461 1.00000 72 -5.6414 1.00000 73 -5.6301 1.00000 74 -5.6217 1.00000 75 -5.5744 1.00000 76 -5.5709 1.00000 77 -5.4828 1.00000 78 -5.4383 1.00000 79 -5.4131 1.00000 80 -5.3264 1.00000 81 -5.3142 1.00000 82 -5.2667 1.00000 83 -5.2612 1.00000 84 -5.2130 1.00000 85 -5.2085 1.00000 86 -5.1900 1.00000 87 -5.1140 1.00000 88 -5.1039 1.00000 89 -5.0914 1.00000 90 -5.0869 1.00000 91 -5.0520 1.00000 92 -5.0473 1.00000 93 -5.0153 1.00000 94 -5.0103 1.00000 95 -4.9903 1.00000 96 -4.9232 1.00000 97 -4.9178 1.00000 98 -4.8656 1.00000 99 -4.8550 1.00000 100 -4.8216 1.00000 101 -4.8149 1.00000 102 -4.7981 1.00000 103 -4.7841 1.00000 104 -4.7815 1.00000 105 -4.7529 1.00000 106 -4.7463 1.00000 107 -4.6761 1.00000 108 -4.6630 1.00000 109 -4.6587 1.00000 110 -4.6375 1.00000 111 -4.6297 1.00000 112 -4.5871 1.00000 113 -4.5831 1.00000 114 -4.5489 1.00000 115 -4.5449 1.00000 116 -4.5040 1.00000 117 -4.4382 1.00000 118 -4.4061 1.00000 119 -4.4049 1.00000 120 -4.3720 1.00000 121 -4.3584 1.00000 122 -4.3074 1.00000 123 -4.2780 1.00000 124 -4.2529 1.00000 125 -4.2130 1.00000 126 -4.1942 1.00000 127 -4.1903 1.00000 128 -4.1727 1.00000 129 -4.1661 1.00000 130 -4.1439 1.00000 131 -4.0943 1.00000 132 -4.0924 1.00000 133 -4.0879 1.00000 134 -4.0801 1.00000 135 -4.0589 1.00000 136 -4.0313 1.00000 137 -4.0230 1.00000 138 -4.0130 1.00000 139 -4.0050 1.00000 140 -3.9881 1.00000 141 -3.9778 1.00000 142 -3.9541 1.00000 143 -3.9211 1.00000 144 -3.9074 1.00000 145 -3.8741 1.00000 146 -3.8443 1.00000 147 -3.8016 1.00000 148 -3.7971 1.00000 149 -3.7886 1.00000 150 -3.7856 1.00000 151 -3.7798 1.00000 152 -3.7776 1.00000 153 -3.7477 1.00000 154 -3.7080 1.00000 155 -3.7059 1.00000 156 -3.6892 1.00000 157 -3.6686 1.00000 158 -3.6651 1.00000 159 -3.6369 1.00000 160 -3.6319 1.00000 161 -3.6031 1.00000 162 -3.5904 1.00000 163 -3.5836 1.00000 164 -3.5814 1.00000 165 -3.5779 1.00000 166 -3.5590 1.00000 167 -3.5444 1.00000 168 -3.5413 1.00000 169 -3.5205 1.00000 170 -3.4715 1.00000 171 -3.4623 1.00000 172 -3.4539 1.00000 173 -3.4466 1.00000 174 -3.4323 1.00000 175 -3.4217 1.00000 176 -3.4160 1.00000 177 -3.4081 1.00000 178 -3.3950 1.00000 179 -3.3815 1.00000 180 -3.3740 1.00000 181 -3.3253 1.00000 182 -3.3080 1.00000 183 -3.2981 1.00000 184 -3.2767 1.00000 185 -3.2646 1.00000 186 -3.2635 1.00000 187 -3.2535 1.00000 188 -3.2276 1.00000 189 -3.2219 1.00000 190 -3.2205 1.00000 191 -3.2069 1.00000 192 -3.2016 1.00000 193 -3.1994 1.00000 194 -3.1957 1.00000 195 -3.1863 1.00000 196 -3.1745 1.00000 197 -3.1296 1.00000 198 -3.1138 1.00000 199 -3.0884 1.00000 200 -3.0278 1.00000 201 -3.0188 1.00000 202 -3.0063 1.00000 203 -2.9402 1.00000 204 -2.9294 1.00000 205 -2.9219 1.00000 206 -2.9096 1.00000 207 -2.9034 1.00000 208 -2.8652 1.00000 209 -2.8111 1.00000 210 -2.8062 1.00000 211 -2.7997 1.00000 212 -2.7921 1.00000 213 -2.7621 1.00000 214 -2.6575 1.00000 215 -2.6392 1.00000 216 -2.6286 1.00000 217 -2.6205 1.00000 218 -2.6147 1.00000 219 -2.5851 1.00000 220 -2.5000 1.00000 221 -2.4698 1.00000 222 -2.4622 1.00000 223 -2.4567 1.00000 224 -2.4550 1.00000 225 -2.4506 1.00000 226 -2.4475 1.00000 227 -2.4375 1.00000 228 -2.4334 1.00000 229 -2.4270 1.00000 230 -2.4107 1.00000 231 -2.3877 1.00000 232 -2.3766 1.00000 233 -2.3500 1.00000 234 -2.3460 1.00000 235 -2.3307 1.00000 236 -2.3058 1.00000 237 -2.2721 1.00000 238 -2.2557 1.00000 239 -2.2509 1.00000 240 -2.2307 1.00000 241 -2.2117 1.00000 242 -2.1898 1.00000 243 -2.1751 1.00000 244 -2.1458 1.00000 245 -2.0811 1.00000 246 -2.0619 1.00000 247 -2.0459 1.00000 248 -2.0311 1.00000 249 -2.0027 1.00000 250 -1.9976 1.00000 251 -1.9935 1.00000 252 -1.9677 1.00000 253 -1.8956 1.00000 254 -1.8881 1.00000 255 -1.8686 1.00000 256 -1.8509 1.00000 257 -1.7931 1.00000 258 -1.7905 1.00000 259 -1.7022 1.00000 260 -1.6933 1.00000 261 -1.6896 1.00000 262 -1.6684 1.00000 263 -1.6570 1.00000 264 -1.6450 1.00000 265 -1.6391 1.00000 266 -1.5993 1.00000 267 -1.5682 1.00000 268 -1.5101 1.00000 269 -1.4966 1.00000 270 -1.4828 1.00000 271 -1.4764 1.00000 272 -1.4692 1.00000 273 -1.4638 1.00000 274 -1.4286 1.00000 275 -1.4215 1.00000 276 -1.4028 1.00000 277 -1.3952 1.00000 278 -1.3908 1.00000 279 -1.3858 1.00000 280 -1.3776 1.00000 281 -1.3566 1.00000 282 -1.3447 1.00000 283 -1.3377 1.00000 284 -1.3058 1.00000 285 -1.2896 1.00000 286 -1.2730 1.00000 287 -1.2626 1.00000 288 -1.2414 1.00000 289 -1.2120 1.00000 290 -1.1872 1.00000 291 -1.1792 1.00000 292 -1.1419 1.00000 293 -1.1278 1.00000 294 -1.1210 1.00000 295 -1.1182 1.00000 296 -1.1094 1.00000 297 -1.0854 1.00000 298 -0.9611 1.00000 299 -0.9579 1.00000 300 -0.9314 1.00000 301 -0.9144 1.00000 302 -0.9030 1.00000 303 -0.8991 1.00000 304 -0.8575 1.00000 305 -0.8528 1.00000 306 -0.8294 1.00000 307 -0.7944 1.00000 308 -0.7825 1.00000 309 -0.7672 1.00000 310 -0.7395 1.00000 311 -0.7205 1.00000 312 -0.7163 1.00000 313 -0.6909 1.00000 314 -0.6672 1.00000 315 -0.6545 1.00000 316 -0.6487 1.00000 317 -0.6079 1.00000 318 -0.6002 1.00000 319 -0.5925 1.00000 320 -0.5844 1.00000 321 -0.5420 1.00000 322 -0.5268 1.00000 323 -0.5008 1.00000 324 -0.4969 1.00000 325 -0.4778 1.00000 326 -0.4736 1.00000 327 -0.4707 1.00000 328 -0.4561 1.00001 329 -0.4526 1.00002 330 -0.4230 1.00042 331 -0.4165 1.00079 332 -0.4077 1.00173 333 -0.4046 1.00225 334 -0.3895 1.00689 335 -0.3861 1.00865 336 -0.3468 1.03527 337 -0.2903 0.55076 338 -0.2767 0.32585 339 -0.2691 0.21306 340 -0.2643 0.15303 341 -0.2173 -0.03179 342 -0.2141 -0.02927 343 -0.2058 -0.02166 344 -0.2048 -0.02082 345 -0.2009 -0.01735 346 -0.1985 -0.01535 347 -0.1734 -0.00295 348 -0.1713 -0.00249 349 -0.0427 -0.00000 350 -0.0181 -0.00000 351 -0.0117 -0.00000 352 0.0111 -0.00000 353 0.0189 -0.00000 354 0.0421 -0.00000 355 0.0471 -0.00000 356 0.0600 -0.00000 357 0.2619 -0.00000 358 0.3729 -0.00000 359 0.3853 -0.00000 360 0.3883 -0.00000 361 0.4771 -0.00000 362 0.5279 -0.00000 363 0.5650 -0.00000 364 0.5802 -0.00000 365 0.6472 -0.00000 366 1.2008 0.00000 367 1.3228 0.00000 368 1.3325 0.00000 369 1.4176 0.00000 370 1.4800 0.00000 371 1.5895 0.00000 372 1.6482 0.00000 373 1.6929 0.00000 374 1.6968 0.00000 375 1.8041 0.00000 376 1.8808 0.00000 377 2.0187 0.00000 378 2.0265 0.00000 379 2.2006 0.00000 380 2.2108 0.00000 381 2.6260 0.00000 382 2.6892 0.00000 383 2.7074 0.00000 384 2.7360 0.00000 385 2.8855 0.00000 386 2.9696 0.00000 387 3.1279 0.00000 388 3.2410 0.00000 389 3.2468 0.00000 390 3.2726 0.00000 391 3.3126 0.00000 392 3.6971 0.00000 393 3.7514 0.00000 394 3.8817 0.00000 395 3.9115 0.00000 396 3.9580 0.00000 397 4.0183 0.00000 398 4.0284 0.00000 399 4.1611 0.00000 400 4.2047 0.00000 401 4.8765 0.00000 402 4.9523 0.00000 403 4.9800 0.00000 404 4.9920 0.00000 405 5.1553 0.00000 406 5.1883 0.00000 407 5.3070 0.00000 408 5.3649 0.00000 409 5.3771 0.00000 410 5.4100 0.00000 411 5.4403 0.00000 412 5.5239 0.00000 413 5.6586 0.00000 414 5.6859 0.00000 415 5.7428 0.00000 416 5.8076 0.00000 417 5.8399 0.00000 418 5.8724 0.00000 419 5.8925 0.00000 420 5.9094 0.00000 421 5.9148 0.00000 422 5.9274 0.00000 423 5.9485 0.00000 424 5.9808 0.00000 425 6.0395 0.00000 426 6.0845 0.00000 427 6.1270 0.00000 428 6.3247 0.00000 429 6.4076 0.00000 430 6.4704 0.00000 431 6.5014 0.00000 432 6.5559 0.00000 433 6.6414 0.00000 434 6.6609 0.00000 435 6.7001 0.00000 436 6.7127 0.00000 437 6.7529 0.00000 438 6.7687 0.00000 439 6.7800 0.00000 440 6.8530 0.00000 441 6.8719 0.00000 442 6.9004 0.00000 443 6.9745 0.00000 444 7.0336 0.00000 445 7.0907 0.00000 446 7.1604 0.00000 447 7.2726 0.00000 448 7.3911 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3223 1.00000 2 -21.5062 1.00000 3 -20.8278 1.00000 4 -20.1117 1.00000 5 -12.4988 1.00000 6 -9.4206 1.00000 7 -9.1950 1.00000 8 -9.1890 1.00000 9 -9.1798 1.00000 10 -9.0480 1.00000 11 -7.8736 1.00000 12 -7.8434 1.00000 13 -7.8368 1.00000 14 -7.4969 1.00000 15 -7.4917 1.00000 16 -7.4885 1.00000 17 -7.4565 1.00000 18 -7.0273 1.00000 19 -7.0202 1.00000 20 -7.0180 1.00000 21 -7.0156 1.00000 22 -7.0117 1.00000 23 -7.0082 1.00000 24 -6.8932 1.00000 25 -6.7582 1.00000 26 -6.7273 1.00000 27 -6.7232 1.00000 28 -6.7177 1.00000 29 -6.7125 1.00000 30 -6.7085 1.00000 31 -6.6573 1.00000 32 -6.6540 1.00000 33 -6.6531 1.00000 34 -6.6491 1.00000 35 -6.6474 1.00000 36 -6.6436 1.00000 37 -6.5248 1.00000 38 -6.5091 1.00000 39 -6.5056 1.00000 40 -6.5007 1.00000 41 -6.4997 1.00000 42 -6.4968 1.00000 43 -6.4590 1.00000 44 -6.4536 1.00000 45 -6.4482 1.00000 46 -6.2411 1.00000 47 -6.2123 1.00000 48 -6.2075 1.00000 49 -6.2054 1.00000 50 -6.2020 1.00000 51 -6.1994 1.00000 52 -6.1640 1.00000 53 -6.0853 1.00000 54 -6.0816 1.00000 55 -6.0760 1.00000 56 -6.0106 1.00000 57 -6.0041 1.00000 58 -6.0019 1.00000 59 -5.9996 1.00000 60 -5.9969 1.00000 61 -5.9389 1.00000 62 -5.7305 1.00000 63 -5.7273 1.00000 64 -5.7092 1.00000 65 -5.7027 1.00000 66 -5.7006 1.00000 67 -5.6977 1.00000 68 -5.6963 1.00000 69 -5.6940 1.00000 70 -5.6814 1.00000 71 -5.6673 1.00000 72 -5.6604 1.00000 73 -5.6507 1.00000 74 -5.5674 1.00000 75 -5.5622 1.00000 76 -5.5613 1.00000 77 -5.5588 1.00000 78 -5.5545 1.00000 79 -5.5494 1.00000 80 -5.4727 1.00000 81 -5.4341 1.00000 82 -5.4272 1.00000 83 -5.4073 1.00000 84 -5.2228 1.00000 85 -5.2135 1.00000 86 -5.2099 1.00000 87 -5.1073 1.00000 88 -5.0853 1.00000 89 -5.0819 1.00000 90 -5.0805 1.00000 91 -5.0770 1.00000 92 -5.0708 1.00000 93 -5.0614 1.00000 94 -5.0541 1.00000 95 -5.0508 1.00000 96 -5.0471 1.00000 97 -5.0348 1.00000 98 -4.9380 1.00000 99 -4.9348 1.00000 100 -4.9335 1.00000 101 -4.8343 1.00000 102 -4.7622 1.00000 103 -4.7458 1.00000 104 -4.7436 1.00000 105 -4.7397 1.00000 106 -4.7365 1.00000 107 -4.7242 1.00000 108 -4.7205 1.00000 109 -4.6592 1.00000 110 -4.6031 1.00000 111 -4.5921 1.00000 112 -4.5892 1.00000 113 -4.4736 1.00000 114 -4.4625 1.00000 115 -4.4599 1.00000 116 -4.4005 1.00000 117 -4.3655 1.00000 118 -4.3632 1.00000 119 -4.3592 1.00000 120 -4.3558 1.00000 121 -4.3529 1.00000 122 -4.3491 1.00000 123 -4.3413 1.00000 124 -4.3395 1.00000 125 -4.3349 1.00000 126 -4.3324 1.00000 127 -4.3155 1.00000 128 -4.2263 1.00000 129 -4.0703 1.00000 130 -4.0628 1.00000 131 -4.0568 1.00000 132 -4.0339 1.00000 133 -4.0266 1.00000 134 -4.0243 1.00000 135 -4.0225 1.00000 136 -4.0089 1.00000 137 -3.9778 1.00000 138 -3.9722 1.00000 139 -3.9567 1.00000 140 -3.9002 1.00000 141 -3.8947 1.00000 142 -3.8808 1.00000 143 -3.8785 1.00000 144 -3.8767 1.00000 145 -3.8651 1.00000 146 -3.8408 1.00000 147 -3.7925 1.00000 148 -3.7889 1.00000 149 -3.7872 1.00000 150 -3.7818 1.00000 151 -3.7784 1.00000 152 -3.7735 1.00000 153 -3.7694 1.00000 154 -3.7546 1.00000 155 -3.7456 1.00000 156 -3.7163 1.00000 157 -3.7083 1.00000 158 -3.7056 1.00000 159 -3.6985 1.00000 160 -3.6868 1.00000 161 -3.6770 1.00000 162 -3.6394 1.00000 163 -3.6372 1.00000 164 -3.6227 1.00000 165 -3.5738 1.00000 166 -3.5678 1.00000 167 -3.5495 1.00000 168 -3.5022 1.00000 169 -3.5001 1.00000 170 -3.4942 1.00000 171 -3.4901 1.00000 172 -3.4863 1.00000 173 -3.4854 1.00000 174 -3.4838 1.00000 175 -3.4773 1.00000 176 -3.4659 1.00000 177 -3.4488 1.00000 178 -3.4399 1.00000 179 -3.4351 1.00000 180 -3.4068 1.00000 181 -3.4059 1.00000 182 -3.3984 1.00000 183 -3.3513 1.00000 184 -3.3462 1.00000 185 -3.3356 1.00000 186 -3.3191 1.00000 187 -3.3103 1.00000 188 -3.3033 1.00000 189 -3.2483 1.00000 190 -3.2419 1.00000 191 -3.1929 1.00000 192 -3.1728 1.00000 193 -3.1685 1.00000 194 -3.1640 1.00000 195 -3.1527 1.00000 196 -3.0977 1.00000 197 -3.0639 1.00000 198 -3.0586 1.00000 199 -3.0479 1.00000 200 -3.0421 1.00000 201 -3.0314 1.00000 202 -3.0104 1.00000 203 -2.9802 1.00000 204 -2.9726 1.00000 205 -2.9315 1.00000 206 -2.8942 1.00000 207 -2.8696 1.00000 208 -2.8656 1.00000 209 -2.7753 1.00000 210 -2.7528 1.00000 211 -2.7481 1.00000 212 -2.5236 1.00000 213 -2.5060 1.00000 214 -2.4920 1.00000 215 -2.4515 1.00000 216 -2.4170 1.00000 217 -2.4104 1.00000 218 -2.4077 1.00000 219 -2.4066 1.00000 220 -2.4033 1.00000 221 -2.3868 1.00000 222 -2.3786 1.00000 223 -2.3738 1.00000 224 -2.3643 1.00000 225 -2.3266 1.00000 226 -2.3209 1.00000 227 -2.3098 1.00000 228 -2.3018 1.00000 229 -2.2904 1.00000 230 -2.2638 1.00000 231 -2.2571 1.00000 232 -2.2525 1.00000 233 -2.2461 1.00000 234 -2.2404 1.00000 235 -2.2297 1.00000 236 -2.2246 1.00000 237 -2.2205 1.00000 238 -2.2049 1.00000 239 -2.1402 1.00000 240 -2.1318 1.00000 241 -2.1266 1.00000 242 -2.1241 1.00000 243 -2.1168 1.00000 244 -2.1106 1.00000 245 -2.1008 1.00000 246 -2.0634 1.00000 247 -2.0094 1.00000 248 -1.9910 1.00000 249 -1.9879 1.00000 250 -1.9849 1.00000 251 -1.9807 1.00000 252 -1.9712 1.00000 253 -1.9641 1.00000 254 -1.9524 1.00000 255 -1.9449 1.00000 256 -1.9335 1.00000 257 -1.9222 1.00000 258 -1.8965 1.00000 259 -1.8921 1.00000 260 -1.8866 1.00000 261 -1.8288 1.00000 262 -1.6625 1.00000 263 -1.6501 1.00000 264 -1.5848 1.00000 265 -1.5526 1.00000 266 -1.5413 1.00000 267 -1.5266 1.00000 268 -1.4928 1.00000 269 -1.4870 1.00000 270 -1.4845 1.00000 271 -1.4802 1.00000 272 -1.4787 1.00000 273 -1.4516 1.00000 274 -1.3830 1.00000 275 -1.3773 1.00000 276 -1.3573 1.00000 277 -1.2765 1.00000 278 -1.2741 1.00000 279 -1.2711 1.00000 280 -1.2659 1.00000 281 -1.2642 1.00000 282 -1.2606 1.00000 283 -1.2454 1.00000 284 -1.2389 1.00000 285 -1.2068 1.00000 286 -1.1436 1.00000 287 -1.1322 1.00000 288 -1.1221 1.00000 289 -1.1167 1.00000 290 -1.1103 1.00000 291 -1.1098 1.00000 292 -1.1049 1.00000 293 -1.1013 1.00000 294 -1.0982 1.00000 295 -1.0954 1.00000 296 -1.0872 1.00000 297 -1.0692 1.00000 298 -1.0663 1.00000 299 -1.0608 1.00000 300 -1.0489 1.00000 301 -1.0033 1.00000 302 -0.9969 1.00000 303 -0.9613 1.00000 304 -0.8832 1.00000 305 -0.8192 1.00000 306 -0.8168 1.00000 307 -0.8096 1.00000 308 -0.8023 1.00000 309 -0.7962 1.00000 310 -0.7761 1.00000 311 -0.6997 1.00000 312 -0.6980 1.00000 313 -0.6932 1.00000 314 -0.6293 1.00000 315 -0.6231 1.00000 316 -0.6173 1.00000 317 -0.6157 1.00000 318 -0.6118 1.00000 319 -0.5947 1.00000 320 -0.5863 1.00000 321 -0.5790 1.00000 322 -0.5742 1.00000 323 -0.5266 1.00000 324 -0.5187 1.00000 325 -0.5153 1.00000 326 -0.5140 1.00000 327 -0.5079 1.00000 328 -0.5075 1.00000 329 -0.4745 1.00000 330 -0.4702 1.00000 331 -0.4646 1.00000 332 -0.4602 1.00001 333 -0.4579 1.00001 334 -0.4541 1.00001 335 -0.4484 1.00003 336 -0.4468 1.00003 337 -0.4423 1.00005 338 -0.4406 1.00006 339 -0.4355 1.00011 340 -0.4215 1.00049 341 -0.4075 1.00176 342 -0.4049 1.00219 343 -0.3174 0.92143 344 -0.1781 -0.00424 345 -0.1715 -0.00254 346 -0.1688 -0.00204 347 -0.1650 -0.00148 348 -0.1597 -0.00091 349 -0.1485 -0.00031 350 -0.1224 -0.00002 351 -0.1201 -0.00001 352 -0.1136 -0.00001 353 0.1601 -0.00000 354 0.1645 -0.00000 355 0.1726 -0.00000 356 0.1749 -0.00000 357 0.1769 -0.00000 358 0.1828 -0.00000 359 0.3901 -0.00000 360 0.3964 -0.00000 361 0.4027 -0.00000 362 0.4040 -0.00000 363 0.4078 -0.00000 364 0.4104 -0.00000 365 0.5101 -0.00000 366 0.5268 -0.00000 367 0.5742 -0.00000 368 0.9358 -0.00000 369 0.9559 -0.00000 370 1.0346 -0.00000 371 1.4030 0.00000 372 1.4277 0.00000 373 1.4481 0.00000 374 1.4570 0.00000 375 1.4708 0.00000 376 1.5612 0.00000 377 2.4616 0.00000 378 2.4992 0.00000 379 2.5503 0.00000 380 2.5939 0.00000 381 2.6325 0.00000 382 2.7041 0.00000 383 2.9931 0.00000 384 3.0137 0.00000 385 3.0207 0.00000 386 3.1037 0.00000 387 3.4838 0.00000 388 3.4922 0.00000 389 3.5007 0.00000 390 3.6804 0.00000 391 3.7321 0.00000 392 3.7351 0.00000 393 3.7466 0.00000 394 3.7644 0.00000 395 3.8053 0.00000 396 3.9481 0.00000 397 3.9615 0.00000 398 3.9951 0.00000 399 4.3554 0.00000 400 4.3630 0.00000 401 4.3907 0.00000 402 4.6118 0.00000 403 4.6586 0.00000 404 4.6670 0.00000 405 4.9081 0.00000 406 4.9587 0.00000 407 5.1902 0.00000 408 5.3151 0.00000 409 5.3347 0.00000 410 5.4335 0.00000 411 5.5018 0.00000 412 5.5344 0.00000 413 5.6967 0.00000 414 5.7269 0.00000 415 5.7368 0.00000 416 5.7625 0.00000 417 5.7955 0.00000 418 5.8234 0.00000 419 5.9222 0.00000 420 5.9312 0.00000 421 5.9665 0.00000 422 6.0612 0.00000 423 6.1560 0.00000 424 6.2405 0.00000 425 6.3021 0.00000 426 6.3212 0.00000 427 6.3678 0.00000 428 6.3893 0.00000 429 6.4109 0.00000 430 6.4330 0.00000 431 6.4564 0.00000 432 6.4959 0.00000 433 6.5682 0.00000 434 6.5727 0.00000 435 6.6173 0.00000 436 6.6533 0.00000 437 6.7104 0.00000 438 6.8165 0.00000 439 6.8855 0.00000 440 6.9286 0.00000 441 6.9458 0.00000 442 6.9816 0.00000 443 7.1948 0.00000 444 7.3112 0.00000 445 7.3610 0.00000 446 7.4734 0.00000 447 7.5066 0.00000 448 7.5938 0.00000 Fermi energy: -0.2872815837 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3223 1.00000 2 -21.5062 1.00000 3 -20.8278 1.00000 4 -20.1115 1.00000 5 -12.4989 1.00000 6 -9.8986 1.00000 7 -9.4147 1.00000 8 -9.0503 1.00000 9 -8.5318 1.00000 10 -8.0656 1.00000 11 -8.0616 1.00000 12 -8.0575 1.00000 13 -8.0550 1.00000 14 -8.0534 1.00000 15 -8.0505 1.00000 16 -7.5404 1.00000 17 -7.3845 1.00000 18 -7.3460 1.00000 19 -7.1301 1.00000 20 -7.1281 1.00000 21 -7.1243 1.00000 22 -7.0194 1.00000 23 -6.9850 1.00000 24 -6.9841 1.00000 25 -6.9780 1.00000 26 -6.9658 1.00000 27 -6.9628 1.00000 28 -6.9585 1.00000 29 -6.9574 1.00000 30 -6.9519 1.00000 31 -6.8504 1.00000 32 -6.5287 1.00000 33 -6.5230 1.00000 34 -6.5221 1.00000 35 -6.3767 1.00000 36 -6.2219 1.00000 37 -6.2216 1.00000 38 -6.2185 1.00000 39 -6.2176 1.00000 40 -6.2142 1.00000 41 -6.2139 1.00000 42 -6.2100 1.00000 43 -6.2095 1.00000 44 -6.2085 1.00000 45 -6.2066 1.00000 46 -6.2060 1.00000 47 -6.2037 1.00000 48 -6.2018 1.00000 49 -6.1997 1.00000 50 -6.1326 1.00000 51 -6.1106 1.00000 52 -6.1090 1.00000 53 -6.0644 1.00000 54 -6.0583 1.00000 55 -6.0536 1.00000 56 -6.0492 1.00000 57 -6.0483 1.00000 58 -6.0461 1.00000 59 -6.0266 1.00000 60 -5.8640 1.00000 61 -5.8569 1.00000 62 -5.8528 1.00000 63 -5.8512 1.00000 64 -5.8432 1.00000 65 -5.7785 1.00000 66 -5.7347 1.00000 67 -5.7314 1.00000 68 -5.7308 1.00000 69 -5.7277 1.00000 70 -5.7249 1.00000 71 -5.7245 1.00000 72 -5.4744 1.00000 73 -5.3872 1.00000 74 -5.3815 1.00000 75 -5.3795 1.00000 76 -5.3758 1.00000 77 -5.3749 1.00000 78 -5.3633 1.00000 79 -5.2886 1.00000 80 -5.2770 1.00000 81 -5.2542 1.00000 82 -5.2376 1.00000 83 -5.2212 1.00000 84 -5.2186 1.00000 85 -5.2146 1.00000 86 -5.2125 1.00000 87 -5.2088 1.00000 88 -5.1802 1.00000 89 -5.1782 1.00000 90 -5.1766 1.00000 91 -5.1726 1.00000 92 -5.1689 1.00000 93 -5.1600 1.00000 94 -4.8024 1.00000 95 -4.7885 1.00000 96 -4.7730 1.00000 97 -4.7607 1.00000 98 -4.7583 1.00000 99 -4.7544 1.00000 100 -4.7334 1.00000 101 -4.7164 1.00000 102 -4.7132 1.00000 103 -4.7107 1.00000 104 -4.7080 1.00000 105 -4.7058 1.00000 106 -4.7032 1.00000 107 -4.7024 1.00000 108 -4.7016 1.00000 109 -4.6993 1.00000 110 -4.6959 1.00000 111 -4.6802 1.00000 112 -4.6347 1.00000 113 -4.5884 1.00000 114 -4.5751 1.00000 115 -4.5725 1.00000 116 -4.5706 1.00000 117 -4.5686 1.00000 118 -4.5615 1.00000 119 -4.3812 1.00000 120 -4.2896 1.00000 121 -4.2871 1.00000 122 -4.2798 1.00000 123 -4.2753 1.00000 124 -4.2727 1.00000 125 -4.2713 1.00000 126 -4.2660 1.00000 127 -4.2551 1.00000 128 -4.1986 1.00000 129 -4.1932 1.00000 130 -4.1800 1.00000 131 -4.1668 1.00000 132 -4.1451 1.00000 133 -4.1291 1.00000 134 -4.1232 1.00000 135 -4.1195 1.00000 136 -4.1163 1.00000 137 -4.1142 1.00000 138 -4.0581 1.00000 139 -3.9793 1.00000 140 -3.9747 1.00000 141 -3.9715 1.00000 142 -3.9695 1.00000 143 -3.9675 1.00000 144 -3.9631 1.00000 145 -3.9595 1.00000 146 -3.9572 1.00000 147 -3.9281 1.00000 148 -3.8487 1.00000 149 -3.8468 1.00000 150 -3.8428 1.00000 151 -3.7439 1.00000 152 -3.7415 1.00000 153 -3.7391 1.00000 154 -3.7380 1.00000 155 -3.7298 1.00000 156 -3.7196 1.00000 157 -3.6606 1.00000 158 -3.6511 1.00000 159 -3.6502 1.00000 160 -3.4975 1.00000 161 -3.4900 1.00000 162 -3.4877 1.00000 163 -3.4834 1.00000 164 -3.4816 1.00000 165 -3.4784 1.00000 166 -3.4047 1.00000 167 -3.3865 1.00000 168 -3.3833 1.00000 169 -3.3751 1.00000 170 -3.3731 1.00000 171 -3.3716 1.00000 172 -3.3606 1.00000 173 -3.3432 1.00000 174 -3.3165 1.00000 175 -3.3128 1.00000 176 -3.3087 1.00000 177 -3.3015 1.00000 178 -3.2968 1.00000 179 -3.2959 1.00000 180 -3.2952 1.00000 181 -3.2911 1.00000 182 -3.2899 1.00000 183 -3.2893 1.00000 184 -3.2860 1.00000 185 -3.2818 1.00000 186 -3.2814 1.00000 187 -3.2790 1.00000 188 -3.2783 1.00000 189 -3.2762 1.00000 190 -3.2719 1.00000 191 -3.2699 1.00000 192 -3.2662 1.00000 193 -3.2506 1.00000 194 -3.1731 1.00000 195 -3.1662 1.00000 196 -3.1525 1.00000 197 -3.1508 1.00000 198 -3.1439 1.00000 199 -3.1372 1.00000 200 -3.1199 1.00000 201 -3.0996 1.00000 202 -3.0939 1.00000 203 -3.0851 1.00000 204 -3.0838 1.00000 205 -3.0603 1.00000 206 -3.0513 1.00000 207 -3.0244 1.00000 208 -3.0034 1.00000 209 -2.9931 1.00000 210 -2.9875 1.00000 211 -2.9736 1.00000 212 -2.9722 1.00000 213 -2.9637 1.00000 214 -2.9528 1.00000 215 -2.9387 1.00000 216 -2.7743 1.00000 217 -2.5904 1.00000 218 -2.5880 1.00000 219 -2.5848 1.00000 220 -2.5816 1.00000 221 -2.5771 1.00000 222 -2.5748 1.00000 223 -2.5202 1.00000 224 -2.5170 1.00000 225 -2.5145 1.00000 226 -2.5097 1.00000 227 -2.5071 1.00000 228 -2.5044 1.00000 229 -2.4594 1.00000 230 -2.4566 1.00000 231 -2.4501 1.00000 232 -2.4122 1.00000 233 -2.4053 1.00000 234 -2.3912 1.00000 235 -2.3211 1.00000 236 -2.3152 1.00000 237 -2.3128 1.00000 238 -2.3058 1.00000 239 -2.3029 1.00000 240 -2.3001 1.00000 241 -2.2942 1.00000 242 -2.2539 1.00000 243 -2.2254 1.00000 244 -2.2196 1.00000 245 -2.2136 1.00000 246 -2.2059 1.00000 247 -2.1409 1.00000 248 -2.0586 1.00000 249 -1.9438 1.00000 250 -1.9293 1.00000 251 -1.9268 1.00000 252 -1.9162 1.00000 253 -1.9121 1.00000 254 -1.9091 1.00000 255 -1.8819 1.00000 256 -1.8606 1.00000 257 -1.8518 1.00000 258 -1.8427 1.00000 259 -1.8388 1.00000 260 -1.8306 1.00000 261 -1.8294 1.00000 262 -1.8284 1.00000 263 -1.8079 1.00000 264 -1.8060 1.00000 265 -1.8045 1.00000 266 -1.8006 1.00000 267 -1.7989 1.00000 268 -1.7888 1.00000 269 -1.6432 1.00000 270 -1.6318 1.00000 271 -1.6284 1.00000 272 -1.6219 1.00000 273 -1.6123 1.00000 274 -1.6078 1.00000 275 -1.5789 1.00000 276 -1.5649 1.00000 277 -1.5596 1.00000 278 -1.5571 1.00000 279 -1.5457 1.00000 280 -1.5279 1.00000 281 -1.5180 1.00000 282 -1.5120 1.00000 283 -1.5057 1.00000 284 -1.5000 1.00000 285 -1.4909 1.00000 286 -1.4800 1.00000 287 -1.4701 1.00000 288 -1.3624 1.00000 289 -1.3515 1.00000 290 -1.3488 1.00000 291 -1.3426 1.00000 292 -1.3397 1.00000 293 -1.3375 1.00000 294 -1.3144 1.00000 295 -1.2420 1.00000 296 -1.2353 1.00000 297 -1.2290 1.00000 298 -1.0637 1.00000 299 -1.0400 1.00000 300 -1.0212 1.00000 301 -0.8388 1.00000 302 -0.8332 1.00000 303 -0.8273 1.00000 304 -0.8234 1.00000 305 -0.8207 1.00000 306 -0.8158 1.00000 307 -0.7623 1.00000 308 -0.7590 1.00000 309 -0.6817 1.00000 310 -0.6476 1.00000 311 -0.6254 1.00000 312 -0.6205 1.00000 313 -0.6184 1.00000 314 -0.6054 1.00000 315 -0.5569 1.00000 316 -0.5091 1.00000 317 -0.5012 1.00000 318 -0.4513 1.00002 319 -0.4227 1.00043 320 -0.4179 1.00069 321 -0.4144 1.00096 322 -0.3167 0.91510 323 -0.3006 0.71745 324 -0.2585 0.09092 325 -0.2573 0.08022 326 -0.2539 0.05219 327 -0.2466 0.00663 328 -0.2454 0.00084 329 -0.2448 -0.00184 330 -0.2441 -0.00456 331 -0.2395 -0.01986 332 -0.2377 -0.02416 333 -0.2356 -0.02823 334 -0.2324 -0.03249 335 -0.2217 -0.03444 336 -0.1927 -0.01116 337 -0.1923 -0.01088 338 -0.1875 -0.00809 339 -0.0440 -0.00000 340 -0.0387 -0.00000 341 -0.0141 -0.00000 342 -0.0118 -0.00000 343 -0.0092 -0.00000 344 -0.0079 -0.00000 345 -0.0064 -0.00000 346 0.0014 -0.00000 347 0.0081 -0.00000 348 0.0103 -0.00000 349 0.0155 -0.00000 350 0.0164 -0.00000 351 0.0204 -0.00000 352 0.0230 -0.00000 353 0.1219 -0.00000 354 0.2940 -0.00000 355 0.2954 -0.00000 356 0.3011 -0.00000 357 0.3221 -0.00000 358 0.3226 -0.00000 359 0.3260 -0.00000 360 0.4008 -0.00000 361 0.6470 -0.00000 362 0.6624 -0.00000 363 0.7178 -0.00000 364 1.7743 0.00000 365 1.7759 0.00000 366 1.7785 0.00000 367 1.7792 0.00000 368 1.7799 0.00000 369 1.7812 0.00000 370 2.0014 0.00000 371 2.0267 0.00000 372 2.0979 0.00000 373 2.0999 0.00000 374 2.1112 0.00000 375 2.1128 0.00000 376 2.1202 0.00000 377 2.1392 0.00000 378 2.2112 0.00000 379 2.2999 0.00000 380 2.3074 0.00000 381 2.3125 0.00000 382 2.3191 0.00000 383 2.3231 0.00000 384 2.3927 0.00000 385 2.4461 0.00000 386 2.4507 0.00000 387 2.4674 0.00000 388 2.7795 0.00000 389 2.7881 0.00000 390 2.8042 0.00000 391 3.0485 0.00000 392 3.3937 0.00000 393 3.4176 0.00000 394 3.4271 0.00000 395 3.4503 0.00000 396 3.4616 0.00000 397 3.5391 0.00000 398 4.2649 0.00000 399 4.3612 0.00000 400 4.3861 0.00000 401 4.4345 0.00000 402 4.4405 0.00000 403 4.4688 0.00000 404 4.9051 0.00000 405 4.9637 0.00000 406 5.1853 0.00000 407 5.2296 0.00000 408 5.2740 0.00000 409 5.2890 0.00000 410 5.3310 0.00000 411 5.3486 0.00000 412 5.3837 0.00000 413 5.6344 0.00000 414 5.7035 0.00000 415 5.7395 0.00000 416 5.7470 0.00000 417 5.7937 0.00000 418 5.8306 0.00000 419 5.8618 0.00000 420 5.9000 0.00000 421 5.9880 0.00000 422 6.1805 0.00000 423 6.2197 0.00000 424 6.3104 0.00000 425 6.3440 0.00000 426 6.3580 0.00000 427 6.4288 0.00000 428 6.4540 0.00000 429 6.4993 0.00000 430 6.5859 0.00000 431 6.7303 0.00000 432 6.7921 0.00000 433 6.9227 0.00000 434 6.9642 0.00000 435 6.9882 0.00000 436 7.0680 0.00000 437 7.1229 0.00000 438 7.1921 0.00000 439 7.2523 0.00000 440 7.3599 0.00000 441 7.3792 0.00000 442 7.4269 0.00000 443 7.4527 0.00000 444 7.4724 0.00000 445 7.4974 0.00000 446 8.7949 0.00000 447 8.8246 0.00000 448 8.8862 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.3222 1.00000 2 -21.5062 1.00000 3 -20.8277 1.00000 4 -20.1116 1.00000 5 -12.4988 1.00000 6 -9.6559 1.00000 7 -9.4140 1.00000 8 -9.0527 1.00000 9 -8.9711 1.00000 10 -8.3654 1.00000 11 -8.3608 1.00000 12 -8.2928 1.00000 13 -7.6658 1.00000 14 -7.4951 1.00000 15 -7.4721 1.00000 16 -7.4675 1.00000 17 -7.3448 1.00000 18 -7.1678 1.00000 19 -7.1428 1.00000 20 -7.1366 1.00000 21 -7.1207 1.00000 22 -7.1152 1.00000 23 -6.9582 1.00000 24 -6.9556 1.00000 25 -6.9037 1.00000 26 -6.8798 1.00000 27 -6.7995 1.00000 28 -6.7968 1.00000 29 -6.7596 1.00000 30 -6.7343 1.00000 31 -6.7329 1.00000 32 -6.6297 1.00000 33 -6.6233 1.00000 34 -6.6019 1.00000 35 -6.5236 1.00000 36 -6.5178 1.00000 37 -6.5109 1.00000 38 -6.4151 1.00000 39 -6.4000 1.00000 40 -6.3987 1.00000 41 -6.3784 1.00000 42 -6.3705 1.00000 43 -6.3105 1.00000 44 -6.2623 1.00000 45 -6.2549 1.00000 46 -6.2269 1.00000 47 -6.1729 1.00000 48 -6.1491 1.00000 49 -6.1105 1.00000 50 -6.0887 1.00000 51 -6.0862 1.00000 52 -6.0561 1.00000 53 -6.0492 1.00000 54 -6.0280 1.00000 55 -6.0245 1.00000 56 -6.0090 1.00000 57 -5.9948 1.00000 58 -5.9939 1.00000 59 -5.9904 1.00000 60 -5.9826 1.00000 61 -5.9806 1.00000 62 -5.9782 1.00000 63 -5.9046 1.00000 64 -5.8946 1.00000 65 -5.8799 1.00000 66 -5.8266 1.00000 67 -5.8209 1.00000 68 -5.7482 1.00000 69 -5.7304 1.00000 70 -5.7155 1.00000 71 -5.6496 1.00000 72 -5.6434 1.00000 73 -5.6297 1.00000 74 -5.6273 1.00000 75 -5.5716 1.00000 76 -5.5679 1.00000 77 -5.4802 1.00000 78 -5.4388 1.00000 79 -5.4206 1.00000 80 -5.3272 1.00000 81 -5.3212 1.00000 82 -5.2670 1.00000 83 -5.2611 1.00000 84 -5.2199 1.00000 85 -5.2001 1.00000 86 -5.1891 1.00000 87 -5.1138 1.00000 88 -5.1066 1.00000 89 -5.0909 1.00000 90 -5.0869 1.00000 91 -5.0531 1.00000 92 -5.0437 1.00000 93 -5.0259 1.00000 94 -5.0092 1.00000 95 -4.9777 1.00000 96 -4.9267 1.00000 97 -4.9183 1.00000 98 -4.8700 1.00000 99 -4.8578 1.00000 100 -4.8196 1.00000 101 -4.8144 1.00000 102 -4.8023 1.00000 103 -4.7899 1.00000 104 -4.7796 1.00000 105 -4.7405 1.00000 106 -4.7378 1.00000 107 -4.6948 1.00000 108 -4.6627 1.00000 109 -4.6582 1.00000 110 -4.6289 1.00000 111 -4.6136 1.00000 112 -4.5972 1.00000 113 -4.5864 1.00000 114 -4.5501 1.00000 115 -4.5441 1.00000 116 -4.5075 1.00000 117 -4.4200 1.00000 118 -4.4053 1.00000 119 -4.3953 1.00000 120 -4.3719 1.00000 121 -4.3614 1.00000 122 -4.3236 1.00000 123 -4.2946 1.00000 124 -4.2491 1.00000 125 -4.2099 1.00000 126 -4.2000 1.00000 127 -4.1935 1.00000 128 -4.1860 1.00000 129 -4.1610 1.00000 130 -4.1325 1.00000 131 -4.1021 1.00000 132 -4.0945 1.00000 133 -4.0904 1.00000 134 -4.0819 1.00000 135 -4.0644 1.00000 136 -4.0362 1.00000 137 -4.0218 1.00000 138 -4.0140 1.00000 139 -3.9977 1.00000 140 -3.9831 1.00000 141 -3.9704 1.00000 142 -3.9593 1.00000 143 -3.9341 1.00000 144 -3.9055 1.00000 145 -3.8831 1.00000 146 -3.8420 1.00000 147 -3.8053 1.00000 148 -3.7971 1.00000 149 -3.7935 1.00000 150 -3.7874 1.00000 151 -3.7789 1.00000 152 -3.7724 1.00000 153 -3.7492 1.00000 154 -3.7131 1.00000 155 -3.7091 1.00000 156 -3.6891 1.00000 157 -3.6636 1.00000 158 -3.6552 1.00000 159 -3.6363 1.00000 160 -3.6285 1.00000 161 -3.5944 1.00000 162 -3.5866 1.00000 163 -3.5810 1.00000 164 -3.5760 1.00000 165 -3.5730 1.00000 166 -3.5630 1.00000 167 -3.5299 1.00000 168 -3.5238 1.00000 169 -3.5163 1.00000 170 -3.4661 1.00000 171 -3.4631 1.00000 172 -3.4488 1.00000 173 -3.4398 1.00000 174 -3.4323 1.00000 175 -3.4173 1.00000 176 -3.4079 1.00000 177 -3.4001 1.00000 178 -3.3912 1.00000 179 -3.3809 1.00000 180 -3.3694 1.00000 181 -3.3260 1.00000 182 -3.3081 1.00000 183 -3.2944 1.00000 184 -3.2782 1.00000 185 -3.2692 1.00000 186 -3.2649 1.00000 187 -3.2550 1.00000 188 -3.2423 1.00000 189 -3.2283 1.00000 190 -3.2232 1.00000 191 -3.2210 1.00000 192 -3.2185 1.00000 193 -3.2027 1.00000 194 -3.1928 1.00000 195 -3.1885 1.00000 196 -3.1775 1.00000 197 -3.1279 1.00000 198 -3.1156 1.00000 199 -3.0812 1.00000 200 -3.0367 1.00000 201 -3.0141 1.00000 202 -2.9847 1.00000 203 -2.9404 1.00000 204 -2.9286 1.00000 205 -2.9236 1.00000 206 -2.9090 1.00000 207 -2.8986 1.00000 208 -2.8718 1.00000 209 -2.8088 1.00000 210 -2.8044 1.00000 211 -2.7954 1.00000 212 -2.7900 1.00000 213 -2.7799 1.00000 214 -2.6562 1.00000 215 -2.6430 1.00000 216 -2.6303 1.00000 217 -2.6266 1.00000 218 -2.6091 1.00000 219 -2.5807 1.00000 220 -2.4932 1.00000 221 -2.4663 1.00000 222 -2.4618 1.00000 223 -2.4587 1.00000 224 -2.4566 1.00000 225 -2.4519 1.00000 226 -2.4459 1.00000 227 -2.4404 1.00000 228 -2.4278 1.00000 229 -2.4231 1.00000 230 -2.4132 1.00000 231 -2.3885 1.00000 232 -2.3741 1.00000 233 -2.3638 1.00000 234 -2.3482 1.00000 235 -2.3435 1.00000 236 -2.2933 1.00000 237 -2.2628 1.00000 238 -2.2532 1.00000 239 -2.2412 1.00000 240 -2.2353 1.00000 241 -2.2218 1.00000 242 -2.1890 1.00000 243 -2.1766 1.00000 244 -2.1487 1.00000 245 -2.0971 1.00000 246 -2.0754 1.00000 247 -2.0446 1.00000 248 -2.0234 1.00000 249 -2.0097 1.00000 250 -1.9984 1.00000 251 -1.9815 1.00000 252 -1.9729 1.00000 253 -1.8950 1.00000 254 -1.8867 1.00000 255 -1.8662 1.00000 256 -1.8346 1.00000 257 -1.7967 1.00000 258 -1.7924 1.00000 259 -1.7036 1.00000 260 -1.6862 1.00000 261 -1.6830 1.00000 262 -1.6642 1.00000 263 -1.6579 1.00000 264 -1.6444 1.00000 265 -1.6436 1.00000 266 -1.5988 1.00000 267 -1.5816 1.00000 268 -1.5155 1.00000 269 -1.4965 1.00000 270 -1.4819 1.00000 271 -1.4769 1.00000 272 -1.4713 1.00000 273 -1.4542 1.00000 274 -1.4286 1.00000 275 -1.4185 1.00000 276 -1.3986 1.00000 277 -1.3959 1.00000 278 -1.3900 1.00000 279 -1.3850 1.00000 280 -1.3747 1.00000 281 -1.3559 1.00000 282 -1.3472 1.00000 283 -1.3409 1.00000 284 -1.3039 1.00000 285 -1.2903 1.00000 286 -1.2722 1.00000 287 -1.2598 1.00000 288 -1.2373 1.00000 289 -1.2236 1.00000 290 -1.1858 1.00000 291 -1.1831 1.00000 292 -1.1417 1.00000 293 -1.1261 1.00000 294 -1.1235 1.00000 295 -1.1220 1.00000 296 -1.1104 1.00000 297 -1.0745 1.00000 298 -0.9621 1.00000 299 -0.9574 1.00000 300 -0.9229 1.00000 301 -0.9124 1.00000 302 -0.9017 1.00000 303 -0.8940 1.00000 304 -0.8647 1.00000 305 -0.8488 1.00000 306 -0.8311 1.00000 307 -0.7934 1.00000 308 -0.7834 1.00000 309 -0.7678 1.00000 310 -0.7306 1.00000 311 -0.7195 1.00000 312 -0.7157 1.00000 313 -0.7017 1.00000 314 -0.6672 1.00000 315 -0.6553 1.00000 316 -0.6515 1.00000 317 -0.6127 1.00000 318 -0.5997 1.00000 319 -0.5920 1.00000 320 -0.5849 1.00000 321 -0.5408 1.00000 322 -0.5245 1.00000 323 -0.5015 1.00000 324 -0.4927 1.00000 325 -0.4758 1.00000 326 -0.4727 1.00000 327 -0.4673 1.00000 328 -0.4570 1.00001 329 -0.4492 1.00002 330 -0.4234 1.00041 331 -0.4166 1.00078 332 -0.4076 1.00174 333 -0.4036 1.00243 334 -0.4007 1.00305 335 -0.3869 1.00820 336 -0.3646 1.02557 337 -0.3002 0.71098 338 -0.2815 0.40295 339 -0.2747 0.29425 340 -0.2696 0.22006 341 -0.2217 -0.03445 342 -0.2157 -0.03053 343 -0.2098 -0.02541 344 -0.2059 -0.02180 345 -0.2034 -0.01950 346 -0.2001 -0.01667 347 -0.1747 -0.00327 348 -0.1714 -0.00252 349 -0.0463 -0.00000 350 -0.0162 -0.00000 351 -0.0119 -0.00000 352 0.0170 -0.00000 353 0.0198 -0.00000 354 0.0452 -0.00000 355 0.0510 -0.00000 356 0.0604 -0.00000 357 0.2624 -0.00000 358 0.3678 -0.00000 359 0.3868 -0.00000 360 0.3876 -0.00000 361 0.4951 -0.00000 362 0.5227 -0.00000 363 0.5698 -0.00000 364 0.5738 -0.00000 365 0.6373 -0.00000 366 1.2051 0.00000 367 1.3203 0.00000 368 1.3270 0.00000 369 1.4201 0.00000 370 1.5015 0.00000 371 1.5979 0.00000 372 1.6275 0.00000 373 1.6933 0.00000 374 1.6973 0.00000 375 1.8121 0.00000 376 1.8586 0.00000 377 2.0166 0.00000 378 2.0404 0.00000 379 2.1972 0.00000 380 2.2211 0.00000 381 2.6342 0.00000 382 2.6797 0.00000 383 2.7134 0.00000 384 2.7441 0.00000 385 2.8870 0.00000 386 2.9648 0.00000 387 3.1336 0.00000 388 3.2395 0.00000 389 3.2437 0.00000 390 3.2901 0.00000 391 3.3142 0.00000 392 3.7134 0.00000 393 3.7253 0.00000 394 3.8838 0.00000 395 3.9348 0.00000 396 3.9716 0.00000 397 4.0209 0.00000 398 4.0399 0.00000 399 4.1697 0.00000 400 4.1868 0.00000 401 4.8656 0.00000 402 4.9511 0.00000 403 4.9721 0.00000 404 4.9816 0.00000 405 5.1584 0.00000 406 5.1843 0.00000 407 5.2932 0.00000 408 5.3550 0.00000 409 5.3734 0.00000 410 5.4204 0.00000 411 5.4481 0.00000 412 5.5111 0.00000 413 5.6552 0.00000 414 5.6775 0.00000 415 5.6929 0.00000 416 5.8420 0.00000 417 5.8721 0.00000 418 5.8801 0.00000 419 5.9013 0.00000 420 5.9036 0.00000 421 5.9144 0.00000 422 5.9381 0.00000 423 5.9830 0.00000 424 6.0124 0.00000 425 6.0410 0.00000 426 6.1285 0.00000 427 6.2085 0.00000 428 6.3301 0.00000 429 6.4029 0.00000 430 6.5004 0.00000 431 6.5346 0.00000 432 6.5653 0.00000 433 6.6212 0.00000 434 6.6638 0.00000 435 6.6759 0.00000 436 6.7081 0.00000 437 6.7412 0.00000 438 6.7599 0.00000 439 6.7864 0.00000 440 6.8653 0.00000 441 6.9122 0.00000 442 6.9458 0.00000 443 7.0705 0.00000 444 7.0888 0.00000 445 7.1397 0.00000 446 7.2159 0.00000 447 7.3532 0.00000 448 8.2967 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3223 1.00000 2 -21.5062 1.00000 3 -20.8277 1.00000 4 -20.1115 1.00000 5 -12.4988 1.00000 6 -9.6559 1.00000 7 -9.4139 1.00000 8 -9.0507 1.00000 9 -8.9733 1.00000 10 -8.3652 1.00000 11 -8.3612 1.00000 12 -8.2930 1.00000 13 -7.6664 1.00000 14 -7.4920 1.00000 15 -7.4739 1.00000 16 -7.4665 1.00000 17 -7.3435 1.00000 18 -7.1661 1.00000 19 -7.1435 1.00000 20 -7.1377 1.00000 21 -7.1303 1.00000 22 -7.1103 1.00000 23 -6.9594 1.00000 24 -6.9570 1.00000 25 -6.9039 1.00000 26 -6.8698 1.00000 27 -6.8006 1.00000 28 -6.7978 1.00000 29 -6.7587 1.00000 30 -6.7347 1.00000 31 -6.7327 1.00000 32 -6.6372 1.00000 33 -6.6213 1.00000 34 -6.5980 1.00000 35 -6.5210 1.00000 36 -6.5174 1.00000 37 -6.5102 1.00000 38 -6.4136 1.00000 39 -6.4009 1.00000 40 -6.3973 1.00000 41 -6.3763 1.00000 42 -6.3699 1.00000 43 -6.2973 1.00000 44 -6.2562 1.00000 45 -6.2519 1.00000 46 -6.2330 1.00000 47 -6.1961 1.00000 48 -6.1514 1.00000 49 -6.1258 1.00000 50 -6.0893 1.00000 51 -6.0868 1.00000 52 -6.0570 1.00000 53 -6.0468 1.00000 54 -6.0272 1.00000 55 -6.0152 1.00000 56 -6.0092 1.00000 57 -5.9996 1.00000 58 -5.9937 1.00000 59 -5.9914 1.00000 60 -5.9822 1.00000 61 -5.9813 1.00000 62 -5.9789 1.00000 63 -5.9336 1.00000 64 -5.8930 1.00000 65 -5.8657 1.00000 66 -5.8256 1.00000 67 -5.8149 1.00000 68 -5.7540 1.00000 69 -5.7266 1.00000 70 -5.7160 1.00000 71 -5.6457 1.00000 72 -5.6440 1.00000 73 -5.6307 1.00000 74 -5.6221 1.00000 75 -5.5699 1.00000 76 -5.5687 1.00000 77 -5.4831 1.00000 78 -5.4401 1.00000 79 -5.4174 1.00000 80 -5.3235 1.00000 81 -5.3139 1.00000 82 -5.2655 1.00000 83 -5.2609 1.00000 84 -5.2186 1.00000 85 -5.2087 1.00000 86 -5.1837 1.00000 87 -5.1136 1.00000 88 -5.1087 1.00000 89 -5.0897 1.00000 90 -5.0849 1.00000 91 -5.0485 1.00000 92 -5.0456 1.00000 93 -5.0234 1.00000 94 -5.0130 1.00000 95 -4.9764 1.00000 96 -4.9252 1.00000 97 -4.9174 1.00000 98 -4.8712 1.00000 99 -4.8568 1.00000 100 -4.8179 1.00000 101 -4.8146 1.00000 102 -4.7996 1.00000 103 -4.7879 1.00000 104 -4.7802 1.00000 105 -4.7401 1.00000 106 -4.7381 1.00000 107 -4.6869 1.00000 108 -4.6654 1.00000 109 -4.6586 1.00000 110 -4.6337 1.00000 111 -4.6221 1.00000 112 -4.5898 1.00000 113 -4.5816 1.00000 114 -4.5526 1.00000 115 -4.5424 1.00000 116 -4.5094 1.00000 117 -4.4310 1.00000 118 -4.4062 1.00000 119 -4.3920 1.00000 120 -4.3695 1.00000 121 -4.3656 1.00000 122 -4.3186 1.00000 123 -4.2935 1.00000 124 -4.2604 1.00000 125 -4.2080 1.00000 126 -4.2004 1.00000 127 -4.1969 1.00000 128 -4.1848 1.00000 129 -4.1638 1.00000 130 -4.1236 1.00000 131 -4.1054 1.00000 132 -4.0935 1.00000 133 -4.0916 1.00000 134 -4.0812 1.00000 135 -4.0714 1.00000 136 -4.0383 1.00000 137 -4.0207 1.00000 138 -4.0132 1.00000 139 -3.9956 1.00000 140 -3.9797 1.00000 141 -3.9689 1.00000 142 -3.9564 1.00000 143 -3.9318 1.00000 144 -3.9039 1.00000 145 -3.8818 1.00000 146 -3.8428 1.00000 147 -3.8069 1.00000 148 -3.7988 1.00000 149 -3.7909 1.00000 150 -3.7873 1.00000 151 -3.7788 1.00000 152 -3.7747 1.00000 153 -3.7475 1.00000 154 -3.7118 1.00000 155 -3.7084 1.00000 156 -3.6887 1.00000 157 -3.6619 1.00000 158 -3.6553 1.00000 159 -3.6385 1.00000 160 -3.6269 1.00000 161 -3.5947 1.00000 162 -3.5853 1.00000 163 -3.5790 1.00000 164 -3.5742 1.00000 165 -3.5714 1.00000 166 -3.5582 1.00000 167 -3.5307 1.00000 168 -3.5198 1.00000 169 -3.5166 1.00000 170 -3.4678 1.00000 171 -3.4585 1.00000 172 -3.4504 1.00000 173 -3.4372 1.00000 174 -3.4260 1.00000 175 -3.4211 1.00000 176 -3.4034 1.00000 177 -3.3966 1.00000 178 -3.3895 1.00000 179 -3.3801 1.00000 180 -3.3694 1.00000 181 -3.3282 1.00000 182 -3.3076 1.00000 183 -3.2929 1.00000 184 -3.2783 1.00000 185 -3.2732 1.00000 186 -3.2651 1.00000 187 -3.2529 1.00000 188 -3.2427 1.00000 189 -3.2317 1.00000 190 -3.2267 1.00000 191 -3.2227 1.00000 192 -3.2194 1.00000 193 -3.2006 1.00000 194 -3.1956 1.00000 195 -3.1849 1.00000 196 -3.1804 1.00000 197 -3.1433 1.00000 198 -3.1160 1.00000 199 -3.0927 1.00000 200 -3.0357 1.00000 201 -3.0128 1.00000 202 -2.9973 1.00000 203 -2.9413 1.00000 204 -2.9267 1.00000 205 -2.9240 1.00000 206 -2.9069 1.00000 207 -2.8990 1.00000 208 -2.8732 1.00000 209 -2.8131 1.00000 210 -2.8037 1.00000 211 -2.7966 1.00000 212 -2.7898 1.00000 213 -2.7634 1.00000 214 -2.6516 1.00000 215 -2.6416 1.00000 216 -2.6289 1.00000 217 -2.6249 1.00000 218 -2.6182 1.00000 219 -2.5890 1.00000 220 -2.4999 1.00000 221 -2.4677 1.00000 222 -2.4641 1.00000 223 -2.4596 1.00000 224 -2.4549 1.00000 225 -2.4513 1.00000 226 -2.4464 1.00000 227 -2.4423 1.00000 228 -2.4350 1.00000 229 -2.4231 1.00000 230 -2.4026 1.00000 231 -2.3844 1.00000 232 -2.3756 1.00000 233 -2.3556 1.00000 234 -2.3508 1.00000 235 -2.3349 1.00000 236 -2.3015 1.00000 237 -2.2687 1.00000 238 -2.2547 1.00000 239 -2.2423 1.00000 240 -2.2403 1.00000 241 -2.2119 1.00000 242 -2.1917 1.00000 243 -2.1814 1.00000 244 -2.1467 1.00000 245 -2.0782 1.00000 246 -2.0708 1.00000 247 -2.0436 1.00000 248 -2.0247 1.00000 249 -2.0132 1.00000 250 -1.9998 1.00000 251 -1.9811 1.00000 252 -1.9723 1.00000 253 -1.8957 1.00000 254 -1.8863 1.00000 255 -1.8677 1.00000 256 -1.8540 1.00000 257 -1.7957 1.00000 258 -1.7914 1.00000 259 -1.7029 1.00000 260 -1.6865 1.00000 261 -1.6835 1.00000 262 -1.6648 1.00000 263 -1.6564 1.00000 264 -1.6474 1.00000 265 -1.6433 1.00000 266 -1.5987 1.00000 267 -1.5749 1.00000 268 -1.5152 1.00000 269 -1.4957 1.00000 270 -1.4820 1.00000 271 -1.4740 1.00000 272 -1.4674 1.00000 273 -1.4527 1.00000 274 -1.4303 1.00000 275 -1.4207 1.00000 276 -1.3992 1.00000 277 -1.3955 1.00000 278 -1.3909 1.00000 279 -1.3849 1.00000 280 -1.3722 1.00000 281 -1.3571 1.00000 282 -1.3485 1.00000 283 -1.3338 1.00000 284 -1.3110 1.00000 285 -1.2897 1.00000 286 -1.2739 1.00000 287 -1.2600 1.00000 288 -1.2421 1.00000 289 -1.2283 1.00000 290 -1.1870 1.00000 291 -1.1825 1.00000 292 -1.1447 1.00000 293 -1.1284 1.00000 294 -1.1235 1.00000 295 -1.1147 1.00000 296 -1.1110 1.00000 297 -1.0736 1.00000 298 -0.9636 1.00000 299 -0.9582 1.00000 300 -0.9252 1.00000 301 -0.9130 1.00000 302 -0.9010 1.00000 303 -0.8965 1.00000 304 -0.8524 1.00000 305 -0.8474 1.00000 306 -0.8304 1.00000 307 -0.7926 1.00000 308 -0.7822 1.00000 309 -0.7696 1.00000 310 -0.7345 1.00000 311 -0.7205 1.00000 312 -0.7174 1.00000 313 -0.6932 1.00000 314 -0.6664 1.00000 315 -0.6552 1.00000 316 -0.6512 1.00000 317 -0.6125 1.00000 318 -0.5992 1.00000 319 -0.5946 1.00000 320 -0.5793 1.00000 321 -0.5417 1.00000 322 -0.5279 1.00000 323 -0.5040 1.00000 324 -0.4919 1.00000 325 -0.4748 1.00000 326 -0.4703 1.00000 327 -0.4670 1.00000 328 -0.4585 1.00001 329 -0.4498 1.00002 330 -0.4244 1.00037 331 -0.4149 1.00091 332 -0.4113 1.00126 333 -0.4045 1.00226 334 -0.4022 1.00272 335 -0.3896 1.00688 336 -0.3611 1.02865 337 -0.3022 0.74093 338 -0.2834 0.43499 339 -0.2751 0.30100 340 -0.2685 0.20542 341 -0.2212 -0.03420 342 -0.2143 -0.02940 343 -0.2119 -0.02727 344 -0.2063 -0.02221 345 -0.2051 -0.02105 346 -0.2017 -0.01805 347 -0.1734 -0.00296 348 -0.1718 -0.00260 349 -0.0506 -0.00000 350 -0.0133 -0.00000 351 -0.0069 -0.00000 352 0.0174 -0.00000 353 0.0226 -0.00000 354 0.0469 -0.00000 355 0.0525 -0.00000 356 0.0613 -0.00000 357 0.2657 -0.00000 358 0.3708 -0.00000 359 0.3874 -0.00000 360 0.3879 -0.00000 361 0.4847 -0.00000 362 0.5265 -0.00000 363 0.5663 -0.00000 364 0.5838 -0.00000 365 0.6484 -0.00000 366 1.2057 0.00000 367 1.3198 0.00000 368 1.3292 0.00000 369 1.4267 0.00000 370 1.4903 0.00000 371 1.5910 0.00000 372 1.6393 0.00000 373 1.6935 0.00000 374 1.6959 0.00000 375 1.7999 0.00000 376 1.8717 0.00000 377 2.0211 0.00000 378 2.0292 0.00000 379 2.1973 0.00000 380 2.2136 0.00000 381 2.6340 0.00000 382 2.6745 0.00000 383 2.7106 0.00000 384 2.7329 0.00000 385 2.9269 0.00000 386 2.9746 0.00000 387 3.0812 0.00000 388 3.2397 0.00000 389 3.2435 0.00000 390 3.2979 0.00000 391 3.3259 0.00000 392 3.6821 0.00000 393 3.7582 0.00000 394 3.8935 0.00000 395 3.9148 0.00000 396 3.9696 0.00000 397 4.0138 0.00000 398 4.0450 0.00000 399 4.1621 0.00000 400 4.1981 0.00000 401 4.8681 0.00000 402 4.9636 0.00000 403 4.9754 0.00000 404 4.9912 0.00000 405 5.1545 0.00000 406 5.1812 0.00000 407 5.2984 0.00000 408 5.3562 0.00000 409 5.3872 0.00000 410 5.3985 0.00000 411 5.4243 0.00000 412 5.5820 0.00000 413 5.6395 0.00000 414 5.6633 0.00000 415 5.7214 0.00000 416 5.8169 0.00000 417 5.8540 0.00000 418 5.8653 0.00000 419 5.8934 0.00000 420 5.9105 0.00000 421 5.9179 0.00000 422 5.9299 0.00000 423 5.9830 0.00000 424 6.0073 0.00000 425 6.0321 0.00000 426 6.0401 0.00000 427 6.2461 0.00000 428 6.3400 0.00000 429 6.4416 0.00000 430 6.4685 0.00000 431 6.5344 0.00000 432 6.5811 0.00000 433 6.6274 0.00000 434 6.6682 0.00000 435 6.6873 0.00000 436 6.7145 0.00000 437 6.7361 0.00000 438 6.7844 0.00000 439 6.7995 0.00000 440 6.8654 0.00000 441 6.8865 0.00000 442 7.0289 0.00000 443 7.1091 0.00000 444 7.1495 0.00000 445 7.2086 0.00000 446 8.0061 0.00000 447 8.5045 0.00000 448 8.6739 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3223 1.00000 2 -21.5062 1.00000 3 -20.8278 1.00000 4 -20.1115 1.00000 5 -12.4988 1.00000 6 -9.6566 1.00000 7 -9.4141 1.00000 8 -9.0515 1.00000 9 -8.9717 1.00000 10 -8.3638 1.00000 11 -8.3624 1.00000 12 -8.2926 1.00000 13 -7.6688 1.00000 14 -7.4873 1.00000 15 -7.4724 1.00000 16 -7.4636 1.00000 17 -7.3464 1.00000 18 -7.1650 1.00000 19 -7.1434 1.00000 20 -7.1397 1.00000 21 -7.1367 1.00000 22 -7.1158 1.00000 23 -6.9599 1.00000 24 -6.9543 1.00000 25 -6.9016 1.00000 26 -6.8711 1.00000 27 -6.7999 1.00000 28 -6.7980 1.00000 29 -6.7572 1.00000 30 -6.7326 1.00000 31 -6.7322 1.00000 32 -6.6351 1.00000 33 -6.6244 1.00000 34 -6.5985 1.00000 35 -6.5236 1.00000 36 -6.5167 1.00000 37 -6.5101 1.00000 38 -6.4122 1.00000 39 -6.4013 1.00000 40 -6.3984 1.00000 41 -6.3782 1.00000 42 -6.3731 1.00000 43 -6.2979 1.00000 44 -6.2602 1.00000 45 -6.2512 1.00000 46 -6.2365 1.00000 47 -6.1938 1.00000 48 -6.1493 1.00000 49 -6.1211 1.00000 50 -6.0859 1.00000 51 -6.0827 1.00000 52 -6.0549 1.00000 53 -6.0463 1.00000 54 -6.0278 1.00000 55 -6.0148 1.00000 56 -6.0059 1.00000 57 -6.0017 1.00000 58 -5.9941 1.00000 59 -5.9923 1.00000 60 -5.9815 1.00000 61 -5.9796 1.00000 62 -5.9779 1.00000 63 -5.9289 1.00000 64 -5.8948 1.00000 65 -5.8618 1.00000 66 -5.8248 1.00000 67 -5.8155 1.00000 68 -5.7578 1.00000 69 -5.7274 1.00000 70 -5.7145 1.00000 71 -5.6461 1.00000 72 -5.6414 1.00000 73 -5.6301 1.00000 74 -5.6217 1.00000 75 -5.5744 1.00000 76 -5.5709 1.00000 77 -5.4828 1.00000 78 -5.4383 1.00000 79 -5.4131 1.00000 80 -5.3264 1.00000 81 -5.3142 1.00000 82 -5.2667 1.00000 83 -5.2612 1.00000 84 -5.2130 1.00000 85 -5.2085 1.00000 86 -5.1900 1.00000 87 -5.1140 1.00000 88 -5.1039 1.00000 89 -5.0914 1.00000 90 -5.0869 1.00000 91 -5.0520 1.00000 92 -5.0473 1.00000 93 -5.0153 1.00000 94 -5.0103 1.00000 95 -4.9903 1.00000 96 -4.9232 1.00000 97 -4.9178 1.00000 98 -4.8657 1.00000 99 -4.8550 1.00000 100 -4.8216 1.00000 101 -4.8149 1.00000 102 -4.7982 1.00000 103 -4.7841 1.00000 104 -4.7815 1.00000 105 -4.7529 1.00000 106 -4.7463 1.00000 107 -4.6761 1.00000 108 -4.6630 1.00000 109 -4.6587 1.00000 110 -4.6375 1.00000 111 -4.6297 1.00000 112 -4.5871 1.00000 113 -4.5831 1.00000 114 -4.5489 1.00000 115 -4.5449 1.00000 116 -4.5040 1.00000 117 -4.4382 1.00000 118 -4.4062 1.00000 119 -4.4049 1.00000 120 -4.3720 1.00000 121 -4.3584 1.00000 122 -4.3075 1.00000 123 -4.2780 1.00000 124 -4.2529 1.00000 125 -4.2130 1.00000 126 -4.1942 1.00000 127 -4.1903 1.00000 128 -4.1727 1.00000 129 -4.1661 1.00000 130 -4.1439 1.00000 131 -4.0943 1.00000 132 -4.0924 1.00000 133 -4.0880 1.00000 134 -4.0801 1.00000 135 -4.0589 1.00000 136 -4.0313 1.00000 137 -4.0230 1.00000 138 -4.0130 1.00000 139 -4.0050 1.00000 140 -3.9881 1.00000 141 -3.9778 1.00000 142 -3.9541 1.00000 143 -3.9211 1.00000 144 -3.9074 1.00000 145 -3.8741 1.00000 146 -3.8443 1.00000 147 -3.8016 1.00000 148 -3.7971 1.00000 149 -3.7886 1.00000 150 -3.7856 1.00000 151 -3.7798 1.00000 152 -3.7776 1.00000 153 -3.7477 1.00000 154 -3.7080 1.00000 155 -3.7059 1.00000 156 -3.6892 1.00000 157 -3.6687 1.00000 158 -3.6651 1.00000 159 -3.6370 1.00000 160 -3.6319 1.00000 161 -3.6031 1.00000 162 -3.5904 1.00000 163 -3.5836 1.00000 164 -3.5814 1.00000 165 -3.5779 1.00000 166 -3.5590 1.00000 167 -3.5444 1.00000 168 -3.5414 1.00000 169 -3.5205 1.00000 170 -3.4715 1.00000 171 -3.4623 1.00000 172 -3.4539 1.00000 173 -3.4466 1.00000 174 -3.4323 1.00000 175 -3.4218 1.00000 176 -3.4160 1.00000 177 -3.4081 1.00000 178 -3.3951 1.00000 179 -3.3815 1.00000 180 -3.3740 1.00000 181 -3.3253 1.00000 182 -3.3080 1.00000 183 -3.2981 1.00000 184 -3.2767 1.00000 185 -3.2646 1.00000 186 -3.2635 1.00000 187 -3.2536 1.00000 188 -3.2276 1.00000 189 -3.2219 1.00000 190 -3.2205 1.00000 191 -3.2069 1.00000 192 -3.2016 1.00000 193 -3.1994 1.00000 194 -3.1957 1.00000 195 -3.1863 1.00000 196 -3.1745 1.00000 197 -3.1296 1.00000 198 -3.1138 1.00000 199 -3.0884 1.00000 200 -3.0278 1.00000 201 -3.0188 1.00000 202 -3.0063 1.00000 203 -2.9402 1.00000 204 -2.9294 1.00000 205 -2.9219 1.00000 206 -2.9096 1.00000 207 -2.9034 1.00000 208 -2.8652 1.00000 209 -2.8111 1.00000 210 -2.8062 1.00000 211 -2.7997 1.00000 212 -2.7922 1.00000 213 -2.7621 1.00000 214 -2.6575 1.00000 215 -2.6392 1.00000 216 -2.6286 1.00000 217 -2.6205 1.00000 218 -2.6147 1.00000 219 -2.5851 1.00000 220 -2.5001 1.00000 221 -2.4698 1.00000 222 -2.4622 1.00000 223 -2.4567 1.00000 224 -2.4551 1.00000 225 -2.4506 1.00000 226 -2.4475 1.00000 227 -2.4375 1.00000 228 -2.4334 1.00000 229 -2.4270 1.00000 230 -2.4107 1.00000 231 -2.3877 1.00000 232 -2.3766 1.00000 233 -2.3500 1.00000 234 -2.3461 1.00000 235 -2.3307 1.00000 236 -2.3058 1.00000 237 -2.2721 1.00000 238 -2.2557 1.00000 239 -2.2509 1.00000 240 -2.2307 1.00000 241 -2.2117 1.00000 242 -2.1898 1.00000 243 -2.1751 1.00000 244 -2.1458 1.00000 245 -2.0811 1.00000 246 -2.0619 1.00000 247 -2.0459 1.00000 248 -2.0311 1.00000 249 -2.0027 1.00000 250 -1.9976 1.00000 251 -1.9935 1.00000 252 -1.9677 1.00000 253 -1.8956 1.00000 254 -1.8881 1.00000 255 -1.8686 1.00000 256 -1.8509 1.00000 257 -1.7931 1.00000 258 -1.7905 1.00000 259 -1.7022 1.00000 260 -1.6933 1.00000 261 -1.6896 1.00000 262 -1.6684 1.00000 263 -1.6570 1.00000 264 -1.6451 1.00000 265 -1.6392 1.00000 266 -1.5993 1.00000 267 -1.5682 1.00000 268 -1.5101 1.00000 269 -1.4966 1.00000 270 -1.4828 1.00000 271 -1.4764 1.00000 272 -1.4692 1.00000 273 -1.4638 1.00000 274 -1.4286 1.00000 275 -1.4215 1.00000 276 -1.4028 1.00000 277 -1.3953 1.00000 278 -1.3908 1.00000 279 -1.3858 1.00000 280 -1.3776 1.00000 281 -1.3566 1.00000 282 -1.3447 1.00000 283 -1.3377 1.00000 284 -1.3058 1.00000 285 -1.2896 1.00000 286 -1.2730 1.00000 287 -1.2626 1.00000 288 -1.2414 1.00000 289 -1.2120 1.00000 290 -1.1872 1.00000 291 -1.1792 1.00000 292 -1.1419 1.00000 293 -1.1278 1.00000 294 -1.1210 1.00000 295 -1.1182 1.00000 296 -1.1094 1.00000 297 -1.0854 1.00000 298 -0.9611 1.00000 299 -0.9579 1.00000 300 -0.9314 1.00000 301 -0.9144 1.00000 302 -0.9030 1.00000 303 -0.8992 1.00000 304 -0.8576 1.00000 305 -0.8528 1.00000 306 -0.8294 1.00000 307 -0.7944 1.00000 308 -0.7825 1.00000 309 -0.7672 1.00000 310 -0.7396 1.00000 311 -0.7205 1.00000 312 -0.7163 1.00000 313 -0.6909 1.00000 314 -0.6672 1.00000 315 -0.6545 1.00000 316 -0.6487 1.00000 317 -0.6079 1.00000 318 -0.6002 1.00000 319 -0.5925 1.00000 320 -0.5844 1.00000 321 -0.5420 1.00000 322 -0.5268 1.00000 323 -0.5008 1.00000 324 -0.4969 1.00000 325 -0.4778 1.00000 326 -0.4736 1.00000 327 -0.4707 1.00000 328 -0.4561 1.00001 329 -0.4527 1.00002 330 -0.4230 1.00042 331 -0.4165 1.00079 332 -0.4077 1.00173 333 -0.4046 1.00224 334 -0.3896 1.00688 335 -0.3861 1.00864 336 -0.3468 1.03527 337 -0.2903 0.55101 338 -0.2767 0.32604 339 -0.2691 0.21323 340 -0.2643 0.15319 341 -0.2173 -0.03180 342 -0.2141 -0.02928 343 -0.2058 -0.02167 344 -0.2048 -0.02083 345 -0.2009 -0.01736 346 -0.1985 -0.01536 347 -0.1734 -0.00296 348 -0.1713 -0.00250 349 -0.0427 -0.00000 350 -0.0181 -0.00000 351 -0.0117 -0.00000 352 0.0111 -0.00000 353 0.0189 -0.00000 354 0.0421 -0.00000 355 0.0471 -0.00000 356 0.0600 -0.00000 357 0.2619 -0.00000 358 0.3729 -0.00000 359 0.3853 -0.00000 360 0.3883 -0.00000 361 0.4771 -0.00000 362 0.5279 -0.00000 363 0.5650 -0.00000 364 0.5802 -0.00000 365 0.6472 -0.00000 366 1.2008 0.00000 367 1.3228 0.00000 368 1.3325 0.00000 369 1.4176 0.00000 370 1.4800 0.00000 371 1.5895 0.00000 372 1.6481 0.00000 373 1.6929 0.00000 374 1.6968 0.00000 375 1.8041 0.00000 376 1.8808 0.00000 377 2.0187 0.00000 378 2.0265 0.00000 379 2.2006 0.00000 380 2.2108 0.00000 381 2.6260 0.00000 382 2.6892 0.00000 383 2.7074 0.00000 384 2.7360 0.00000 385 2.8855 0.00000 386 2.9696 0.00000 387 3.1279 0.00000 388 3.2410 0.00000 389 3.2468 0.00000 390 3.2726 0.00000 391 3.3126 0.00000 392 3.6971 0.00000 393 3.7514 0.00000 394 3.8818 0.00000 395 3.9115 0.00000 396 3.9580 0.00000 397 4.0183 0.00000 398 4.0284 0.00000 399 4.1611 0.00000 400 4.2047 0.00000 401 4.8777 0.00000 402 4.9584 0.00000 403 4.9805 0.00000 404 4.9976 0.00000 405 5.1555 0.00000 406 5.1901 0.00000 407 5.3068 0.00000 408 5.3590 0.00000 409 5.3740 0.00000 410 5.4100 0.00000 411 5.4423 0.00000 412 5.5428 0.00000 413 5.6601 0.00000 414 5.6866 0.00000 415 5.7442 0.00000 416 5.8095 0.00000 417 5.8490 0.00000 418 5.8832 0.00000 419 5.8948 0.00000 420 5.9101 0.00000 421 5.9174 0.00000 422 5.9275 0.00000 423 5.9741 0.00000 424 5.9831 0.00000 425 6.0536 0.00000 426 6.0927 0.00000 427 6.1296 0.00000 428 6.3296 0.00000 429 6.4217 0.00000 430 6.4951 0.00000 431 6.5216 0.00000 432 6.5769 0.00000 433 6.6436 0.00000 434 6.6624 0.00000 435 6.7015 0.00000 436 6.7156 0.00000 437 6.7627 0.00000 438 6.7787 0.00000 439 6.7958 0.00000 440 6.8616 0.00000 441 6.9165 0.00000 442 7.0382 0.00000 443 7.0845 0.00000 444 7.1347 0.00000 445 7.2963 0.00000 446 7.4599 0.00000 447 7.7907 0.00000 448 8.3137 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3223 1.00000 2 -21.5062 1.00000 3 -20.8278 1.00000 4 -20.1117 1.00000 5 -12.4988 1.00000 6 -9.4206 1.00000 7 -9.1950 1.00000 8 -9.1890 1.00000 9 -9.1798 1.00000 10 -9.0480 1.00000 11 -7.8736 1.00000 12 -7.8434 1.00000 13 -7.8368 1.00000 14 -7.4969 1.00000 15 -7.4917 1.00000 16 -7.4885 1.00000 17 -7.4565 1.00000 18 -7.0273 1.00000 19 -7.0202 1.00000 20 -7.0180 1.00000 21 -7.0156 1.00000 22 -7.0117 1.00000 23 -7.0082 1.00000 24 -6.8932 1.00000 25 -6.7582 1.00000 26 -6.7273 1.00000 27 -6.7232 1.00000 28 -6.7177 1.00000 29 -6.7125 1.00000 30 -6.7085 1.00000 31 -6.6573 1.00000 32 -6.6540 1.00000 33 -6.6531 1.00000 34 -6.6491 1.00000 35 -6.6475 1.00000 36 -6.6436 1.00000 37 -6.5248 1.00000 38 -6.5091 1.00000 39 -6.5056 1.00000 40 -6.5007 1.00000 41 -6.4997 1.00000 42 -6.4968 1.00000 43 -6.4590 1.00000 44 -6.4536 1.00000 45 -6.4482 1.00000 46 -6.2411 1.00000 47 -6.2123 1.00000 48 -6.2075 1.00000 49 -6.2054 1.00000 50 -6.2020 1.00000 51 -6.1994 1.00000 52 -6.1640 1.00000 53 -6.0853 1.00000 54 -6.0816 1.00000 55 -6.0760 1.00000 56 -6.0106 1.00000 57 -6.0041 1.00000 58 -6.0019 1.00000 59 -5.9996 1.00000 60 -5.9969 1.00000 61 -5.9389 1.00000 62 -5.7305 1.00000 63 -5.7273 1.00000 64 -5.7092 1.00000 65 -5.7027 1.00000 66 -5.7006 1.00000 67 -5.6977 1.00000 68 -5.6963 1.00000 69 -5.6940 1.00000 70 -5.6814 1.00000 71 -5.6673 1.00000 72 -5.6604 1.00000 73 -5.6507 1.00000 74 -5.5674 1.00000 75 -5.5622 1.00000 76 -5.5613 1.00000 77 -5.5588 1.00000 78 -5.5545 1.00000 79 -5.5494 1.00000 80 -5.4727 1.00000 81 -5.4341 1.00000 82 -5.4272 1.00000 83 -5.4073 1.00000 84 -5.2228 1.00000 85 -5.2135 1.00000 86 -5.2099 1.00000 87 -5.1073 1.00000 88 -5.0853 1.00000 89 -5.0819 1.00000 90 -5.0805 1.00000 91 -5.0770 1.00000 92 -5.0708 1.00000 93 -5.0614 1.00000 94 -5.0541 1.00000 95 -5.0508 1.00000 96 -5.0471 1.00000 97 -5.0348 1.00000 98 -4.9380 1.00000 99 -4.9348 1.00000 100 -4.9335 1.00000 101 -4.8343 1.00000 102 -4.7622 1.00000 103 -4.7458 1.00000 104 -4.7436 1.00000 105 -4.7397 1.00000 106 -4.7365 1.00000 107 -4.7242 1.00000 108 -4.7205 1.00000 109 -4.6592 1.00000 110 -4.6031 1.00000 111 -4.5921 1.00000 112 -4.5892 1.00000 113 -4.4736 1.00000 114 -4.4625 1.00000 115 -4.4599 1.00000 116 -4.4005 1.00000 117 -4.3655 1.00000 118 -4.3632 1.00000 119 -4.3593 1.00000 120 -4.3558 1.00000 121 -4.3529 1.00000 122 -4.3491 1.00000 123 -4.3413 1.00000 124 -4.3395 1.00000 125 -4.3349 1.00000 126 -4.3324 1.00000 127 -4.3156 1.00000 128 -4.2263 1.00000 129 -4.0703 1.00000 130 -4.0628 1.00000 131 -4.0568 1.00000 132 -4.0339 1.00000 133 -4.0266 1.00000 134 -4.0243 1.00000 135 -4.0225 1.00000 136 -4.0089 1.00000 137 -3.9778 1.00000 138 -3.9722 1.00000 139 -3.9567 1.00000 140 -3.9002 1.00000 141 -3.8947 1.00000 142 -3.8808 1.00000 143 -3.8785 1.00000 144 -3.8767 1.00000 145 -3.8651 1.00000 146 -3.8408 1.00000 147 -3.7925 1.00000 148 -3.7889 1.00000 149 -3.7872 1.00000 150 -3.7818 1.00000 151 -3.7784 1.00000 152 -3.7735 1.00000 153 -3.7694 1.00000 154 -3.7546 1.00000 155 -3.7457 1.00000 156 -3.7163 1.00000 157 -3.7084 1.00000 158 -3.7056 1.00000 159 -3.6985 1.00000 160 -3.6868 1.00000 161 -3.6770 1.00000 162 -3.6394 1.00000 163 -3.6372 1.00000 164 -3.6227 1.00000 165 -3.5738 1.00000 166 -3.5679 1.00000 167 -3.5495 1.00000 168 -3.5022 1.00000 169 -3.5001 1.00000 170 -3.4942 1.00000 171 -3.4901 1.00000 172 -3.4863 1.00000 173 -3.4854 1.00000 174 -3.4838 1.00000 175 -3.4773 1.00000 176 -3.4659 1.00000 177 -3.4488 1.00000 178 -3.4399 1.00000 179 -3.4351 1.00000 180 -3.4068 1.00000 181 -3.4059 1.00000 182 -3.3984 1.00000 183 -3.3513 1.00000 184 -3.3462 1.00000 185 -3.3356 1.00000 186 -3.3191 1.00000 187 -3.3103 1.00000 188 -3.3033 1.00000 189 -3.2483 1.00000 190 -3.2419 1.00000 191 -3.1929 1.00000 192 -3.1728 1.00000 193 -3.1685 1.00000 194 -3.1640 1.00000 195 -3.1527 1.00000 196 -3.0977 1.00000 197 -3.0639 1.00000 198 -3.0587 1.00000 199 -3.0479 1.00000 200 -3.0421 1.00000 201 -3.0314 1.00000 202 -3.0104 1.00000 203 -2.9802 1.00000 204 -2.9726 1.00000 205 -2.9315 1.00000 206 -2.8942 1.00000 207 -2.8696 1.00000 208 -2.8656 1.00000 209 -2.7753 1.00000 210 -2.7528 1.00000 211 -2.7481 1.00000 212 -2.5236 1.00000 213 -2.5061 1.00000 214 -2.4920 1.00000 215 -2.4515 1.00000 216 -2.4170 1.00000 217 -2.4104 1.00000 218 -2.4077 1.00000 219 -2.4066 1.00000 220 -2.4033 1.00000 221 -2.3868 1.00000 222 -2.3786 1.00000 223 -2.3738 1.00000 224 -2.3643 1.00000 225 -2.3266 1.00000 226 -2.3209 1.00000 227 -2.3098 1.00000 228 -2.3019 1.00000 229 -2.2904 1.00000 230 -2.2638 1.00000 231 -2.2571 1.00000 232 -2.2525 1.00000 233 -2.2461 1.00000 234 -2.2404 1.00000 235 -2.2297 1.00000 236 -2.2246 1.00000 237 -2.2205 1.00000 238 -2.2049 1.00000 239 -2.1402 1.00000 240 -2.1318 1.00000 241 -2.1266 1.00000 242 -2.1241 1.00000 243 -2.1169 1.00000 244 -2.1106 1.00000 245 -2.1008 1.00000 246 -2.0634 1.00000 247 -2.0094 1.00000 248 -1.9910 1.00000 249 -1.9879 1.00000 250 -1.9849 1.00000 251 -1.9807 1.00000 252 -1.9712 1.00000 253 -1.9641 1.00000 254 -1.9524 1.00000 255 -1.9449 1.00000 256 -1.9335 1.00000 257 -1.9222 1.00000 258 -1.8965 1.00000 259 -1.8921 1.00000 260 -1.8866 1.00000 261 -1.8288 1.00000 262 -1.6625 1.00000 263 -1.6501 1.00000 264 -1.5848 1.00000 265 -1.5526 1.00000 266 -1.5413 1.00000 267 -1.5266 1.00000 268 -1.4928 1.00000 269 -1.4870 1.00000 270 -1.4845 1.00000 271 -1.4802 1.00000 272 -1.4787 1.00000 273 -1.4516 1.00000 274 -1.3830 1.00000 275 -1.3773 1.00000 276 -1.3573 1.00000 277 -1.2765 1.00000 278 -1.2741 1.00000 279 -1.2711 1.00000 280 -1.2659 1.00000 281 -1.2642 1.00000 282 -1.2606 1.00000 283 -1.2454 1.00000 284 -1.2389 1.00000 285 -1.2068 1.00000 286 -1.1436 1.00000 287 -1.1323 1.00000 288 -1.1221 1.00000 289 -1.1167 1.00000 290 -1.1103 1.00000 291 -1.1098 1.00000 292 -1.1049 1.00000 293 -1.1013 1.00000 294 -1.0983 1.00000 295 -1.0954 1.00000 296 -1.0873 1.00000 297 -1.0693 1.00000 298 -1.0663 1.00000 299 -1.0608 1.00000 300 -1.0489 1.00000 301 -1.0033 1.00000 302 -0.9969 1.00000 303 -0.9613 1.00000 304 -0.8832 1.00000 305 -0.8192 1.00000 306 -0.8168 1.00000 307 -0.8096 1.00000 308 -0.8023 1.00000 309 -0.7962 1.00000 310 -0.7761 1.00000 311 -0.6997 1.00000 312 -0.6980 1.00000 313 -0.6932 1.00000 314 -0.6293 1.00000 315 -0.6231 1.00000 316 -0.6173 1.00000 317 -0.6157 1.00000 318 -0.6118 1.00000 319 -0.5947 1.00000 320 -0.5863 1.00000 321 -0.5790 1.00000 322 -0.5742 1.00000 323 -0.5266 1.00000 324 -0.5187 1.00000 325 -0.5153 1.00000 326 -0.5140 1.00000 327 -0.5079 1.00000 328 -0.5075 1.00000 329 -0.4745 1.00000 330 -0.4702 1.00000 331 -0.4646 1.00000 332 -0.4603 1.00001 333 -0.4579 1.00001 334 -0.4541 1.00001 335 -0.4484 1.00003 336 -0.4468 1.00003 337 -0.4423 1.00005 338 -0.4406 1.00006 339 -0.4355 1.00011 340 -0.4215 1.00049 341 -0.4075 1.00176 342 -0.4049 1.00219 343 -0.3175 0.92155 344 -0.1782 -0.00424 345 -0.1715 -0.00254 346 -0.1689 -0.00204 347 -0.1651 -0.00148 348 -0.1597 -0.00092 349 -0.1485 -0.00031 350 -0.1225 -0.00002 351 -0.1201 -0.00001 352 -0.1136 -0.00001 353 0.1601 -0.00000 354 0.1645 -0.00000 355 0.1726 -0.00000 356 0.1749 -0.00000 357 0.1769 -0.00000 358 0.1828 -0.00000 359 0.3901 -0.00000 360 0.3964 -0.00000 361 0.4027 -0.00000 362 0.4040 -0.00000 363 0.4078 -0.00000 364 0.4104 -0.00000 365 0.5101 -0.00000 366 0.5268 -0.00000 367 0.5742 -0.00000 368 0.9358 -0.00000 369 0.9559 -0.00000 370 1.0346 -0.00000 371 1.4030 0.00000 372 1.4277 0.00000 373 1.4481 0.00000 374 1.4570 0.00000 375 1.4708 0.00000 376 1.5612 0.00000 377 2.4616 0.00000 378 2.4992 0.00000 379 2.5504 0.00000 380 2.5939 0.00000 381 2.6325 0.00000 382 2.7041 0.00000 383 2.9931 0.00000 384 3.0137 0.00000 385 3.0207 0.00000 386 3.1038 0.00000 387 3.4838 0.00000 388 3.4922 0.00000 389 3.5007 0.00000 390 3.6804 0.00000 391 3.7321 0.00000 392 3.7351 0.00000 393 3.7466 0.00000 394 3.7644 0.00000 395 3.8053 0.00000 396 3.9481 0.00000 397 3.9615 0.00000 398 3.9951 0.00000 399 4.3554 0.00000 400 4.3630 0.00000 401 4.3907 0.00000 402 4.6118 0.00000 403 4.6586 0.00000 404 4.6671 0.00000 405 4.9090 0.00000 406 4.9646 0.00000 407 5.1918 0.00000 408 5.3169 0.00000 409 5.3382 0.00000 410 5.4345 0.00000 411 5.5168 0.00000 412 5.5502 0.00000 413 5.6888 0.00000 414 5.7199 0.00000 415 5.7316 0.00000 416 5.7651 0.00000 417 5.7981 0.00000 418 5.8262 0.00000 419 5.9241 0.00000 420 5.9383 0.00000 421 5.9677 0.00000 422 6.0674 0.00000 423 6.1985 0.00000 424 6.2656 0.00000 425 6.3423 0.00000 426 6.3570 0.00000 427 6.3819 0.00000 428 6.3948 0.00000 429 6.4126 0.00000 430 6.4353 0.00000 431 6.4601 0.00000 432 6.4969 0.00000 433 6.5697 0.00000 434 6.5735 0.00000 435 6.6345 0.00000 436 6.6766 0.00000 437 6.7230 0.00000 438 6.8220 0.00000 439 6.8869 0.00000 440 6.9324 0.00000 441 6.9468 0.00000 442 6.9968 0.00000 443 7.4374 0.00000 444 7.5705 0.00000 445 7.6978 0.00000 446 7.8134 0.00000 447 7.8949 0.00000 448 8.5516 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 -6.721 -0.000 0.000 -0.012 0.000 -6.817 -0.000 0.000 -0.000 -6.604 -0.001 -0.000 -0.011 -0.000 -6.704 -0.000 0.000 -0.001 -6.597 0.000 0.001 0.000 -0.000 -6.697 -0.012 -0.000 0.000 -6.606 -0.000 -0.012 -0.000 0.000 0.000 -0.011 0.001 -0.000 -6.721 0.000 -0.011 0.001 -6.817 -0.000 0.000 -0.012 0.000 -6.897 -0.000 0.000 -0.000 -6.704 -0.000 -0.000 -0.011 -0.000 -6.787 -0.000 0.000 -0.000 -6.697 0.000 0.001 0.000 -0.000 -6.780 -0.012 -0.000 0.000 -6.705 -0.000 -0.011 -0.000 0.000 0.000 -0.011 0.001 -0.000 -6.817 0.000 -0.011 0.001 0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052 0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.005 0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.005 0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.721 -0.000 0.000 -0.012 0.000 -6.817 -0.000 0.000 -0.000 -6.604 -0.001 -0.000 -0.011 -0.000 -6.704 -0.000 0.000 -0.001 -6.597 0.000 0.001 0.000 -0.000 -6.697 -0.012 -0.000 0.000 -6.606 -0.000 -0.012 -0.000 0.000 0.000 -0.011 0.001 -0.000 -6.721 0.000 -0.011 0.001 -6.817 -0.000 0.000 -0.012 0.000 -6.897 -0.000 0.000 -0.000 -6.704 -0.000 -0.000 -0.011 -0.000 -6.787 -0.000 0.000 -0.000 -6.697 0.000 0.001 0.000 -0.000 -6.780 -0.012 -0.000 0.000 -6.705 -0.000 -0.011 -0.000 0.000 0.000 -0.011 0.001 -0.000 -6.817 0.000 -0.011 0.001 0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052 0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.005 0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.005 0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.159 -0.000 0.003 -0.232 0.002 -2.122 -0.000 -0.002 0.051 -0.001 -0.001 0.001 -0.000 -0.000 -0.050 0.000 -0.000 4.037 -0.010 -0.003 -0.226 -0.000 -2.230 0.007 0.001 0.055 -0.003 0.001 -0.266 -0.000 -0.001 0.015 0.003 -0.010 4.333 0.005 -0.000 -0.002 0.007 -2.757 -0.004 0.000 0.850 -0.139 0.000 -0.326 -0.000 -0.000 -0.232 -0.003 0.005 4.005 0.001 0.059 0.001 -0.004 -2.210 -0.001 -0.002 0.000 -0.000 -0.000 -0.266 0.000 0.002 -0.226 -0.000 0.001 3.164 -0.001 0.046 0.000 -0.001 -2.127 -0.003 0.001 -0.051 0.000 0.000 0.003 -2.122 -0.000 -0.002 0.059 -0.001 2.718 0.001 0.001 0.071 0.000 0.001 -0.000 0.000 0.000 0.050 0.000 -0.000 -2.230 0.007 0.001 0.046 0.001 2.254 -0.004 -0.000 0.074 0.002 -0.000 0.252 0.000 0.001 -0.017 -0.002 0.007 -2.757 -0.004 0.000 0.001 -0.004 2.955 0.003 -0.000 -0.740 0.097 -0.000 0.380 0.000 0.000 0.051 0.001 -0.004 -2.210 -0.001 0.071 -0.000 0.003 2.241 0.001 0.002 -0.000 0.000 0.000 0.253 -0.000 -0.001 0.055 0.000 -0.001 -2.127 0.000 0.074 -0.000 0.001 2.723 0.001 0.000 0.050 0.000 -0.000 -0.003 -0.001 -0.003 0.850 -0.002 -0.003 0.001 0.002 -0.740 0.002 0.001 2.319 -0.470 0.000 0.190 -0.000 -0.000 0.001 0.001 -0.139 0.000 0.001 -0.000 -0.000 0.097 -0.000 0.000 -0.470 0.118 0.000 -0.068 -0.000 0.000 -0.000 -0.266 0.000 -0.000 -0.051 0.000 0.252 -0.000 0.000 0.050 0.000 0.000 0.280 -0.000 0.000 -0.014 -0.000 -0.000 -0.326 -0.000 0.000 0.000 0.000 0.380 0.000 0.000 0.190 -0.068 -0.000 0.154 0.000 0.000 -0.050 -0.001 -0.000 -0.266 0.000 0.050 0.001 0.000 0.253 -0.000 -0.000 -0.000 0.000 0.000 0.280 -0.000 0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 0.000 -0.000 0.001 0.000 -0.000 0.008 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.79752 E6 (eV) : -19.9897 E8 (eV) : -17.8079 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390987.31501390419.49930************ -285.21932 -247.84771 26.62478 Hartree401192.31648400767.56025************ -207.04107 -185.94613 42.63521 E(xc) -2991.52972 -2991.87776 -3009.81558 -0.29269 -0.29464 -0.08762 Local ************************810458.44581 480.08411 433.28281 -70.64802 n-local 307.92870 301.62205 244.47055 0.00973 1.79510 1.75559 augment 3336.85565 3338.84649 3448.55308 0.73737 -1.02888 -0.57284 Kinetic 9869.85106 9875.47921 10143.53177 12.40476 1.02159 1.86093 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.77213 -39.70132 -26.84512 0.02510 0.01888 -0.01423 ------------------------------------------------------------------------------------- Total -64.69559 -64.33844 -0.80901 0.70799 1.00102 1.55379 in kB -33.51601 -33.33098 -0.41911 0.36678 0.51859 0.80495 external pressure = -22.42 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.272E+00 -.117E+00 0.288E+04 0.264E+00 0.126E+00 -.288E+04 0.362E-02 -.420E-02 -.107E+01 -.711E-04 -.223E-03 -.389E-02 -.104E+00 0.448E-01 0.288E+04 0.964E-01 -.301E-01 -.288E+04 0.143E-01 -.855E-02 -.102E+01 -.721E-04 -.647E-04 -.381E-02 0.219E+00 -.454E+00 0.288E+04 -.196E+00 0.439E+00 -.288E+04 -.187E-01 0.208E-01 -.104E+01 0.595E-04 -.230E-03 -.364E-02 0.884E+00 0.127E-01 0.288E+04 -.876E+00 0.206E-01 -.288E+04 -.119E-01 -.322E-01 -.103E+01 -.746E-04 0.346E-04 -.385E-02 -.446E-01 -.264E-02 0.288E+04 0.296E-01 -.221E-01 -.288E+04 0.156E-01 0.284E-01 -.105E+01 -.188E-03 -.177E-04 -.405E-02 0.176E-01 0.106E+01 0.288E+04 -.161E-01 -.102E+01 -.287E+04 0.628E-02 -.379E-01 -.109E+01 -.158E-03 0.136E-03 -.389E-02 0.168E+00 0.222E+00 0.288E+04 -.133E+00 -.236E+00 -.288E+04 -.353E-01 0.229E-01 -.107E+01 -.532E-04 -.667E-04 -.364E-02 0.198E+00 0.675E-01 0.288E+04 -.224E+00 -.646E-01 -.288E+04 0.268E-01 0.634E-02 -.106E+01 -.152E-03 0.254E-04 -.401E-02 -.170E+00 -.107E+00 0.288E+04 0.187E+00 0.138E+00 -.287E+04 -.104E-01 -.283E-01 -.104E+01 0.357E-05 0.749E-04 -.418E-02 -.672E-01 -.636E+00 0.288E+04 0.494E-01 0.631E+00 -.288E+04 0.137E-01 0.113E-01 -.106E+01 -.516E-06 0.795E-05 -.432E-02 -.608E+00 -.132E+00 0.288E+04 0.601E+00 0.136E+00 -.288E+04 0.209E-02 0.365E-02 -.104E+01 0.144E-03 -.303E-04 -.413E-02 0.118E+00 -.756E+00 0.288E+04 -.116E+00 0.770E+00 -.288E+04 0.466E-02 -.125E-01 -.101E+01 0.116E-04 0.450E-04 -.407E-02 -.892E-01 0.602E+00 0.288E+04 0.114E+00 -.600E+00 -.288E+04 -.286E-01 0.227E-02 -.109E+01 0.222E-03 0.179E-03 -.390E-02 -.966E-02 0.196E+00 0.288E+04 0.262E-01 -.189E+00 -.288E+04 -.133E-01 -.105E-02 -.105E+01 0.317E-03 0.214E-04 -.382E-02 -.166E+00 0.380E+00 0.288E+04 0.174E+00 -.367E+00 -.288E+04 -.802E-02 -.126E-01 -.103E+01 0.868E-04 0.496E-04 -.398E-02 -.651E-02 0.187E-01 0.288E+04 -.161E-01 -.176E-01 -.288E+04 0.260E-01 -.577E-03 -.105E+01 -.742E-04 0.618E-04 -.422E-02 0.693E+00 -.165E+01 0.107E+04 -.688E+00 0.166E+01 -.107E+04 -.795E-02 -.150E-01 -.406E+00 -.467E-03 -.498E-04 -.122E-01 -.119E+01 0.515E+00 0.107E+04 0.120E+01 -.502E+00 -.107E+04 -.166E-01 -.227E-01 -.412E+00 -.680E-03 -.188E-03 -.119E-01 -.207E+01 -.164E+01 0.107E+04 0.204E+01 0.168E+01 -.107E+04 0.227E-01 -.463E-01 -.407E+00 -.350E-03 -.273E-03 -.116E-01 0.406E+01 0.983E+00 0.107E+04 -.404E+01 -.967E+00 -.107E+04 -.385E-01 -.266E-01 -.394E+00 -.276E-03 -.927E-04 -.124E-01 -.492E+00 0.103E+01 0.107E+04 0.471E+00 -.101E+01 -.107E+04 0.247E-01 -.138E-01 -.383E+00 -.222E-03 -.134E-03 -.119E-01 0.209E+01 0.368E+01 0.107E+04 -.209E+01 -.368E+01 -.107E+04 -.637E-02 -.133E-01 -.381E+00 0.131E-04 -.273E-03 -.122E-01 0.906E+00 -.109E+01 0.107E+04 -.902E+00 0.112E+01 -.107E+04 -.538E-02 -.313E-01 -.376E+00 -.788E-04 -.340E-03 -.118E-01 0.156E+01 0.216E+01 0.107E+04 -.149E+01 -.215E+01 -.107E+04 -.728E-01 -.166E-01 -.431E+00 -.454E-03 -.103E-03 -.121E-01 -.329E+01 0.529E+00 0.107E+04 0.325E+01 -.473E+00 -.107E+04 0.453E-01 -.599E-01 -.437E+00 0.330E-03 0.440E-04 -.119E-01 -.814E+00 -.533E+01 0.107E+04 0.823E+00 0.534E+01 -.107E+04 -.781E-02 -.125E-01 -.359E+00 0.509E-03 -.658E-04 -.118E-01 0.528E+00 0.134E+01 0.107E+04 -.533E+00 -.135E+01 -.107E+04 0.142E-01 -.706E-02 -.403E+00 0.631E-03 0.613E-04 -.122E-01 0.210E+01 -.552E+01 0.107E+04 -.208E+01 0.550E+01 -.107E+04 -.598E-02 0.189E-01 -.363E+00 0.309E-03 0.155E-03 -.123E-01 -.254E+01 0.316E+01 0.107E+04 0.255E+01 -.315E+01 -.107E+04 -.536E-02 -.148E-01 -.407E+00 -.384E-05 0.450E-03 -.120E-01 -.525E+00 0.351E+00 0.107E+04 0.522E+00 -.362E+00 -.107E+04 0.500E-02 0.111E-01 -.425E+00 0.101E-03 0.392E-03 -.123E-01 -.108E+01 0.457E+01 0.107E+04 0.101E+01 -.455E+01 -.107E+04 0.732E-01 -.235E-01 -.420E+00 0.446E-03 0.247E-03 -.122E-01 0.178E+00 -.189E+01 0.106E+04 -.161E+00 0.178E+01 -.106E+04 -.167E-01 0.804E-01 -.465E+00 0.202E-03 0.168E-03 -.120E-01 0.794E+01 0.188E+02 -.750E+03 -.787E+01 -.188E+02 0.750E+03 -.365E-01 -.891E-01 0.307E+00 0.430E-03 -.592E-04 -.118E-01 0.158E+02 -.512E+01 -.746E+03 -.158E+02 0.511E+01 0.746E+03 -.414E-01 0.114E-01 0.318E+00 0.162E-03 0.158E-03 -.117E-01 0.115E+02 0.113E+02 -.766E+03 -.116E+02 -.113E+02 0.765E+03 -.505E-01 -.690E-01 0.392E+00 -.516E-03 -.359E-03 -.115E-01 0.318E+01 -.290E+01 -.762E+03 -.321E+01 0.286E+01 0.762E+03 0.247E-02 0.405E-01 0.457E+00 -.816E-03 -.631E-04 -.114E-01 0.242E+01 0.136E+02 -.768E+03 -.238E+01 -.136E+02 0.767E+03 -.408E-01 -.266E-01 0.467E+00 0.149E-04 -.462E-04 -.116E-01 -.403E+01 -.653E+01 -.772E+03 0.401E+01 0.652E+01 0.772E+03 0.260E-01 0.956E-02 0.470E+00 -.664E-03 -.192E-03 -.114E-01 0.278E+01 0.581E+01 -.772E+03 -.278E+01 -.583E+01 0.771E+03 0.701E-02 0.238E-01 0.467E+00 -.267E-03 -.693E-03 -.115E-01 0.682E+01 -.770E+01 -.766E+03 -.679E+01 0.774E+01 0.766E+03 -.270E-01 -.174E-01 0.448E+00 -.135E-03 0.215E-03 -.113E-01 -.153E+02 -.711E+01 -.751E+03 0.153E+02 0.706E+01 0.751E+03 0.153E-01 0.601E-01 0.503E+00 -.251E-03 0.438E-04 -.116E-01 -.908E+01 0.150E+02 -.743E+03 0.912E+01 -.150E+02 0.742E+03 -.164E-01 -.393E-01 0.616E+00 0.546E-03 0.402E-03 -.118E-01 -.393E+01 -.769E+01 -.738E+03 0.388E+01 0.770E+01 0.738E+03 0.738E-01 -.246E-01 0.259E+00 0.907E-03 0.278E-03 -.119E-01 -.965E+01 0.669E+01 -.767E+03 0.961E+01 -.670E+01 0.766E+03 0.376E-01 0.326E-02 0.466E+00 -.458E-03 0.782E-04 -.115E-01 -.665E+01 -.164E+02 -.759E+03 0.666E+01 0.163E+02 0.759E+03 0.702E-02 0.536E-02 0.473E+00 0.156E-03 -.237E-03 -.115E-01 -.156E+01 -.172E+01 -.771E+03 0.152E+01 0.174E+01 0.771E+03 0.390E-01 -.320E-01 0.504E+00 -.655E-04 -.242E-03 -.115E-01 0.398E+01 -.220E+02 -.770E+03 -.397E+01 0.218E+02 0.770E+03 -.144E-01 0.233E+00 0.181E+00 0.642E-03 0.322E-03 -.116E-01 -.379E+01 0.627E+01 -.767E+03 0.380E+01 -.623E+01 0.767E+03 0.113E-03 -.628E-01 0.505E+00 0.318E-03 0.399E-03 -.114E-01 0.128E+02 0.644E+02 -.245E+04 -.124E+02 -.648E+02 0.244E+04 -.448E+00 0.374E+00 0.632E+00 0.800E-03 0.527E-04 -.350E-02 0.273E+02 0.625E+02 -.260E+04 -.272E+02 -.626E+02 0.259E+04 -.323E-01 0.850E-01 0.102E+01 0.224E-04 -.438E-03 -.344E-02 0.756E+02 0.627E+02 -.251E+04 -.761E+02 -.638E+02 0.251E+04 0.487E+00 0.104E+01 0.207E+01 -.280E-03 -.225E-03 -.341E-02 -.874E+01 0.747E+02 -.258E+04 0.874E+01 -.747E+02 0.258E+04 -.633E-02 -.712E-01 0.734E+00 0.420E-03 0.888E-04 -.337E-02 0.221E+02 -.927E+02 -.244E+04 -.215E+02 0.937E+02 0.244E+04 -.530E+00 -.112E+01 0.240E+01 0.453E-03 0.456E-03 -.348E-02 0.142E+02 -.274E+02 -.261E+04 -.143E+02 0.276E+02 0.261E+04 0.942E-01 -.176E+00 0.968E+00 0.752E-04 0.399E-03 -.348E-02 0.566E+02 -.281E+02 -.257E+04 -.571E+02 0.283E+02 0.257E+04 0.477E+00 -.201E+00 0.129E+01 -.537E-03 0.266E-03 -.343E-02 0.790E+01 0.472E+01 -.263E+04 -.794E+01 -.467E+01 0.263E+04 0.333E-01 -.239E-01 0.101E+01 -.177E-03 -.175E-03 -.349E-02 0.120E+02 0.174E+02 -.263E+04 -.120E+02 -.175E+02 0.263E+04 0.929E-02 0.694E-01 0.102E+01 -.363E-03 -.460E-03 -.354E-02 -.542E+01 0.145E+02 -.261E+04 0.529E+01 -.145E+02 0.261E+04 0.104E+00 0.102E-01 0.105E+01 -.670E-03 -.866E-04 -.347E-02 -.305E+02 0.215E+02 -.261E+04 0.305E+02 -.215E+02 0.261E+04 -.575E-02 -.904E-03 0.100E+01 -.820E-04 0.114E-03 -.362E-02 -.844E+02 0.263E+02 -.252E+04 0.843E+02 -.264E+02 0.252E+04 0.102E+00 0.109E+00 0.512E+00 0.141E-03 0.143E-03 -.352E-02 -.173E+02 -.323E+02 -.262E+04 0.172E+02 0.322E+02 0.262E+04 0.158E-01 0.604E-01 0.104E+01 -.213E-03 -.430E-03 -.378E-02 -.460E+02 -.859E+02 -.248E+04 0.463E+02 0.856E+02 0.248E+04 -.282E+00 0.294E+00 0.706E-01 0.535E-03 0.152E-03 -.375E-02 -.479E+01 -.606E+02 -.260E+04 0.496E+01 0.607E+02 0.260E+04 -.164E+00 -.174E+00 0.104E+01 0.315E-03 0.125E-03 -.377E-02 -.438E+02 -.315E+02 -.260E+04 0.438E+02 0.315E+02 0.260E+04 0.154E-02 0.131E-02 0.103E+01 -.462E-03 -.114E-04 -.363E-02 -.268E+01 0.334E+02 -.225E+03 0.205E+01 -.341E+02 0.220E+03 0.132E+01 0.320E+00 0.631E+01 0.925E-05 0.247E-04 0.356E-03 -.229E+02 -.102E+02 -.230E+03 0.238E+02 0.908E+01 0.222E+03 -.858E+00 0.405E+00 0.697E+01 0.363E-04 -.157E-04 0.336E-03 -.257E+02 0.431E+02 -.314E+03 0.325E+02 -.486E+02 0.318E+03 -.614E+01 0.479E+01 -.340E+01 0.110E-03 -.612E-04 0.420E-03 0.649E+01 -.933E+02 -.338E+03 -.539E+01 0.101E+03 0.341E+03 -.138E+01 -.756E+01 -.308E+01 0.450E-04 0.601E-04 0.399E-03 -.123E+03 -.238E+03 -.170E+04 0.128E+03 0.270E+03 0.171E+04 -.563E+01 -.302E+02 -.886E+01 0.147E-03 -.113E-03 0.208E-02 0.179E+03 -.196E+02 -.183E+04 -.215E+03 0.393E+01 0.181E+04 0.354E+02 0.168E+02 0.206E+02 0.100E-03 -.187E-03 0.248E-02 -.196E+03 0.219E+03 -.171E+04 0.222E+03 -.236E+03 0.174E+04 -.281E+02 0.170E+02 -.243E+02 -.393E-04 0.127E-03 0.194E-02 0.271E+03 0.625E+02 -.172E+04 -.321E+03 -.641E+02 0.172E+04 0.487E+02 0.136E+00 -.379E+01 0.256E-03 -.109E-03 0.217E-02 -.119E+03 0.135E+02 -.182E+04 0.121E+03 -.831E+01 0.184E+04 0.195E+01 -.435E+01 -.194E+02 0.821E-04 -.536E-04 0.199E-02 ----------------------------------------------------------------------------------------------- -.450E+02 0.260E+01 0.290E+02 0.227E-12 0.355E-13 -.523E-11 0.450E+02 -.260E+01 -.285E+02 0.739E-03 -.353E-03 -.486E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98960 6.35919 0.04175 -0.004463 0.003857 -0.034557 9.60425 8.75985 0.04040 0.006442 0.006133 -0.047651 8.21899 6.35900 0.04390 0.004564 0.006064 -0.022775 6.83284 8.76015 0.04326 -0.004006 0.001202 -0.017275 12.37534 3.95805 0.04288 0.000493 0.003676 -0.025836 10.99002 1.55845 0.04138 0.007660 -0.001209 -0.024437 9.60495 3.95853 0.04147 -0.000696 0.008851 -0.029939 2.67392 1.55831 0.03998 0.000881 0.009315 -0.050421 15.14767 8.76002 0.04468 0.005931 0.002782 -0.006482 13.76111 6.35929 0.04304 -0.004220 0.005789 -0.035010 12.37512 8.75955 0.04306 -0.004871 0.008118 -0.033914 5.44659 6.35888 0.04249 0.006265 0.001239 -0.026541 8.21875 1.55805 0.04162 -0.003410 0.004005 -0.031028 6.83297 3.95837 0.04460 0.003539 0.006508 -0.010352 5.44663 1.55803 0.04349 -0.000739 0.000628 -0.029033 4.06041 3.95813 0.04333 0.003205 0.000449 -0.025988 12.37563 7.15784 2.33319 -0.003744 -0.005799 -0.030236 10.98998 4.75752 2.33359 -0.009977 -0.009515 -0.016914 9.60345 7.15999 2.33430 -0.006405 -0.006670 -0.023200 13.76464 4.75817 2.33467 -0.015256 -0.010757 -0.055820 10.98906 9.55821 2.33431 0.003287 -0.002395 -0.019852 4.06152 2.35843 2.33477 -0.002152 -0.012215 -0.039900 8.21934 9.55913 2.33023 -0.001579 0.000534 -0.043271 12.37887 2.35792 2.33491 -0.002345 -0.011474 -0.020293 8.21499 4.75994 2.33712 0.004074 -0.004011 -0.011202 6.82973 7.15572 2.33769 0.001889 -0.000871 -0.006409 5.44511 4.75874 2.34012 0.009994 -0.012474 -0.042908 15.14926 7.15387 2.33758 0.008250 0.006308 -0.015825 9.60431 2.35742 2.33269 0.008909 -0.007619 -0.029307 13.76118 9.55739 2.33416 0.002269 -0.000192 -0.015922 6.82911 2.35864 2.33588 0.008079 -0.004138 -0.015997 16.53382 9.55257 2.33865 0.001164 -0.034714 0.022894 5.44877 3.15369 4.59422 0.027538 -0.023020 0.002352 4.05923 5.54991 4.58688 -0.018501 -0.000963 -0.013717 2.67602 3.15236 4.58714 -0.056028 -0.031208 -0.018318 12.37273 5.54839 4.58049 -0.024328 -0.007736 0.024496 6.83575 0.75387 4.58441 0.001773 0.003402 0.062190 10.98825 7.95032 4.58391 0.000475 -0.004311 0.046560 4.05916 0.75028 4.58215 0.003542 0.000289 0.044131 13.76073 7.95463 4.58201 0.001851 0.019198 0.047496 9.60266 5.54591 4.58736 -0.019310 0.005849 0.086038 8.22127 3.15215 4.58524 0.027451 -0.005475 0.091017 6.83001 5.55287 4.59730 0.026847 -0.012637 0.045600 10.98675 3.15098 4.58767 -0.012794 0.001449 0.072468 8.21735 7.95366 4.58270 0.008916 -0.016275 0.066972 1.28509 0.75194 4.58066 -0.004249 -0.013378 0.055270 5.44714 7.93988 4.60477 0.001356 -0.035646 0.132714 9.60356 0.75403 4.58370 0.006714 -0.019282 0.068911 6.85001 3.92627 6.89222 -0.030401 -0.037969 -0.092947 5.44580 1.53307 6.87929 0.021120 0.021526 0.037913 4.04285 3.91844 6.86638 -0.051503 -0.088445 -0.223574 8.21782 1.54311 6.90121 -0.003214 -0.012116 -0.036968 5.43762 6.33967 6.89741 0.042440 -0.076135 -0.172983 15.13840 8.75599 6.88018 -0.004760 -0.010523 0.058577 13.73583 6.35205 6.86102 -0.015658 -0.002282 -0.069758 12.37014 8.74636 6.88146 -0.001369 0.027946 0.009914 2.67028 1.53574 6.87978 -0.009287 -0.012960 0.021780 12.36583 3.94093 6.88142 -0.028260 0.000820 0.029782 10.98872 1.54239 6.88347 -0.028961 0.011686 0.014079 9.60180 3.93688 6.91746 0.034722 0.011395 -0.070494 9.60274 8.74053 6.88229 -0.011351 -0.009236 0.000044 8.23085 6.34346 6.89531 -0.038342 0.018956 -0.143465 6.83898 8.75102 6.88157 0.002863 -0.021234 0.033432 10.98633 6.34239 6.88421 -0.029611 -0.019743 0.006151 8.51628 3.29120 9.46108 0.689269 -0.361495 1.376949 8.15064 5.45167 8.92994 0.036886 -0.720126 -0.457600 5.55079 4.87876 9.45599 0.625229 -0.762944 0.674965 5.01579 6.29045 9.43951 -0.274267 0.191359 0.270963 8.04117 5.55336 9.91338 -0.070956 1.543243 1.209092 4.83659 5.40499 9.07015 -0.637410 1.191354 -0.500972 8.75035 3.31899 10.47205 -2.169038 -0.051800 -1.395680 6.22405 4.46018 11.02108 -1.127892 -1.495029 -0.287128 7.66571 4.51217 11.08406 3.085468 0.852087 -0.290855 ----------------------------------------------------------------------------------- total drift: -0.000192 0.000274 -0.004501 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4314266545 eV energy without entropy= -454.4309701223 energy(sigma->0) = -454.43127448 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.202 7.792 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.793 6 0.376 0.214 7.204 7.793 7 0.375 0.214 7.203 7.793 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.792 11 0.376 0.215 7.202 7.792 12 0.376 0.214 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.202 7.792 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.197 7.837 19 0.366 0.274 7.198 7.838 20 0.366 0.275 7.199 7.840 21 0.366 0.275 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.199 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.198 7.839 28 0.366 0.274 7.198 7.838 29 0.366 0.274 7.196 7.836 30 0.366 0.275 7.197 7.837 31 0.366 0.274 7.197 7.837 32 0.366 0.274 7.198 7.837 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.201 7.842 35 0.366 0.275 7.196 7.837 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.273 7.198 7.837 40 0.366 0.274 7.197 7.838 41 0.365 0.272 7.199 7.836 42 0.365 0.272 7.199 7.837 43 0.365 0.273 7.199 7.837 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.202 7.839 46 0.366 0.274 7.198 7.837 47 0.366 0.276 7.189 7.831 48 0.366 0.273 7.199 7.838 49 0.375 0.215 7.219 7.810 50 0.376 0.215 7.203 7.794 51 0.367 0.210 7.220 7.796 52 0.376 0.216 7.201 7.794 53 0.357 0.223 7.199 7.779 54 0.375 0.214 7.207 7.795 55 0.375 0.213 7.212 7.800 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.202 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.216 7.206 7.798 61 0.376 0.215 7.201 7.793 62 0.380 0.220 7.216 7.817 63 0.374 0.214 7.205 7.793 64 0.376 0.216 7.201 7.793 65 1.099 0.555 0.300 1.954 66 1.129 0.680 0.337 2.146 67 1.180 0.724 0.375 2.280 68 1.173 0.634 0.356 2.163 69 0.148 0.644 0.000 0.791 70 0.148 0.640 0.000 0.788 71 0.153 0.621 0.000 0.774 72 0.153 0.630 0.000 0.784 73 0.524 0.666 0.102 1.292 -------------------------------------------------- tot 29.40 21.44 462.34 513.18 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): 5481.050 User time (sec): 4400.177 System time (sec): 1080.873 Elapsed time (sec): 5483.569 Maximum memory used (kb): 216136. Average memory used (kb): N/A Minor page faults: 143454 Major page faults: 0 Voluntary context switches: 3077