vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 11:29:52 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 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.81 5 0.910 0.412 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.412 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.81 8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.80 9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.80 10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.160 0.662 0.001- 14 2.77 4 2.77 16 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80 27 2.81 13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.81 14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80 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 2.80 22 2.80 27 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 20 2.77 19 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 25 2.77 19 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 30 2.77 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 33 2.77 20 2.77 23 2.77 27 2.77 21 2.77 15 2.80 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.76 46 2.77 24 2.77 21 2.77 19 2.77 22 2.77 32 2.77 45 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.246 0.080- 35 2.76 46 2.76 22 2.77 23 2.77 20 2.77 44 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 43 2.77 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 26 2.77 43 2.77 20 2.77 25 2.77 31 2.77 22 2.77 14 2.80 16 2.80 12 2.81 28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.77 30 2.78 47 2.78 12 2.80 10 2.80 9 2.80 29 0.744 0.246 0.080- 42 2.77 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.80 31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 14 2.80 15 2.80 13 2.81 32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.077 0.578 0.158- 27 2.75 20 2.75 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78 43 2.78 55 2.79 51 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.74 24 2.76 22 2.76 20 2.77 46 2.77 34 2.77 36 2.77 39 2.77 44 2.77 33 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 30 2.76 31 2.77 48 2.77 21 2.77 33 2.77 40 2.77 42 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 39 2.77 40 2.77 41 2.78 37 2.78 61 2.79 56 2.79 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 57 2.80 50 2.80 61 2.80 40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.76 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78 19 2.78 64 2.79 62 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.81 43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.76 29 2.77 36 2.77 48 2.77 24 2.77 46 2.77 18 2.77 35 2.77 58 2.79 59 2.80 60 2.81 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77 41 2.78 61 2.79 63 2.79 62 2.81 46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 53 2.78 63 2.78 28 2.78 46 2.78 54 2.79 48 2.79 32 2.79 48 0.827 0.078 0.158- 32 2.76 30 2.76 42 2.77 37 2.77 46 2.77 44 2.77 40 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 62 2.78 42 2.78 53 2.79 33 2.79 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80 33 2.80 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.81 52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.81 53 0.161 0.659 0.237- 68 2.64 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.80 51 2.80 34 2.80 63 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.80 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.79 51 2.81 56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.910 0.411 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- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.81 44 2.81 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79 39 2.80 62 0.412 0.660 0.237- 66 2.26 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.79 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.602 0.340 0.327- 71 1.00 66 2.22 66 0.454 0.560 0.307- 69 1.05 65 2.22 62 2.26 67 0.245 0.504 0.327- 70 1.00 68 1.56 68 0.118 0.654 0.326- 70 0.97 67 1.56 53 2.64 69 0.426 0.597 0.341- 66 1.05 70 0.155 0.565 0.311- 68 0.97 67 1.00 71 0.597 0.343 0.361- 65 1.00 72 0.342 0.449 0.383- 73 0.458 0.479 0.380- 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) 0.660196720 0.662488420 0.001139170 0.410309940 0.912542150 0.001039050 0.410390230 0.662495130 0.001272000 0.160263790 0.912539340 0.001263280 0.910278090 0.412385250 0.001215710 0.910358590 0.162450750 0.001159720 0.660359330 0.412498570 0.001145880 0.160149040 0.162540440 0.001008710 0.910312290 0.912532060 0.001365660 0.910163230 0.662531350 0.001200340 0.660151420 0.912521640 0.001204000 0.160352540 0.662432380 0.001206990 0.660329530 0.162443930 0.001151040 0.410382030 0.412458920 0.001338410 0.410322330 0.162417030 0.001237030 0.160325140 0.412381030 0.001232970 0.743700390 0.745548240 0.080244750 0.743685010 0.495525060 0.080302470 0.493476970 0.745829080 0.080320080 0.993915800 0.495602760 0.080222700 0.493656980 0.995577080 0.080324540 0.243768520 0.245653310 0.080282250 0.243769150 0.995743790 0.080073590 0.994040050 0.245568860 0.080358360 0.493268590 0.495866000 0.080474780 0.243568210 0.745327460 0.080517420 0.243606190 0.495644280 0.080489500 0.994194230 0.745143580 0.080471890 0.743841140 0.245551440 0.080234440 0.743730340 0.995479070 0.080333680 0.493351700 0.245754560 0.080406860 0.994292340 0.994583340 0.080647620 0.327790140 0.328361060 0.158068480 0.077065280 0.578065640 0.157660250 0.077096410 0.328143580 0.157799770 0.827062510 0.577924050 0.157697030 0.577529800 0.078712890 0.157965490 0.577318380 0.828117870 0.157890270 0.327291960 0.078258650 0.157824330 0.827052760 0.828819860 0.157826980 0.577441330 0.577703640 0.158138880 0.577965640 0.328290020 0.158046680 0.327383620 0.578295600 0.158286700 0.826884690 0.328370100 0.158131110 0.327312120 0.828457430 0.157896260 0.076975710 0.078321050 0.157809560 0.078361730 0.826557710 0.158964930 0.827244740 0.078497060 0.157971600 0.413636400 0.408602250 0.236968580 0.411590890 0.160081740 0.236847670 0.160762470 0.407214300 0.235415290 0.661019110 0.160881820 0.237519030 0.161222860 0.659172530 0.236949180 0.909748240 0.911920400 0.236986420 0.908126020 0.661722950 0.235797800 0.660326800 0.911360220 0.236828370 0.161063930 0.159970480 0.236821000 0.910095450 0.410594170 0.236906280 0.910717550 0.160884740 0.236906880 0.661286480 0.410170940 0.238075770 0.411119830 0.910389060 0.236823180 0.411974320 0.660437800 0.237245420 0.161435850 0.911373600 0.236920910 0.660710720 0.660527230 0.236906080 0.602117160 0.340471010 0.326562030 0.454002000 0.560140340 0.307386640 0.245428360 0.503802640 0.327049050 0.118352400 0.654433450 0.326089690 0.426077480 0.596898980 0.341209340 0.155277840 0.565167730 0.311046150 0.597426520 0.343142920 0.360894120 0.342471550 0.449235440 0.382959000 0.457887290 0.478770140 0.379804310 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) 0.66019672 0.66248842 0.00113917 0.41030994 0.91254215 0.00103905 0.41039023 0.66249513 0.00127200 0.16026379 0.91253934 0.00126328 0.91027809 0.41238525 0.00121571 0.91035859 0.16245075 0.00115972 0.66035933 0.41249857 0.00114588 0.16014904 0.16254044 0.00100871 0.91031229 0.91253206 0.00136566 0.91016323 0.66253135 0.00120034 0.66015142 0.91252164 0.00120400 0.16035254 0.66243238 0.00120699 0.66032953 0.16244393 0.00115104 0.41038203 0.41245892 0.00133841 0.41032233 0.16241703 0.00123703 0.16032514 0.41238103 0.00123297 0.74370039 0.74554824 0.08024475 0.74368501 0.49552506 0.08030247 0.49347697 0.74582908 0.08032008 0.99391580 0.49560276 0.08022270 0.49365698 0.99557708 0.08032454 0.24376852 0.24565331 0.08028225 0.24376915 0.99574379 0.08007359 0.99404005 0.24556886 0.08035836 0.49326859 0.49586600 0.08047478 0.24356821 0.74532746 0.08051742 0.24360619 0.49564428 0.08048950 0.99419423 0.74514358 0.08047189 0.74384114 0.24555144 0.08023444 0.74373034 0.99547907 0.08033368 0.49335170 0.24575456 0.08040686 0.99429234 0.99458334 0.08064762 0.32779014 0.32836106 0.15806848 0.07706528 0.57806564 0.15766025 0.07709641 0.32814358 0.15779977 0.82706251 0.57792405 0.15769703 0.57752980 0.07871289 0.15796549 0.57731838 0.82811787 0.15789027 0.32729196 0.07825865 0.15782433 0.82705276 0.82881986 0.15782698 0.57744133 0.57770364 0.15813888 0.57796564 0.32829002 0.15804668 0.32738362 0.57829560 0.15828670 0.82688469 0.32837010 0.15813111 0.32731212 0.82845743 0.15789626 0.07697571 0.07832105 0.15780956 0.07836173 0.82655771 0.15896493 0.82724474 0.07849706 0.15797160 0.41363640 0.40860225 0.23696858 0.41159089 0.16008174 0.23684767 0.16076247 0.40721430 0.23541529 0.66101911 0.16088182 0.23751903 0.16122286 0.65917253 0.23694918 0.90974824 0.91192040 0.23698642 0.90812602 0.66172295 0.23579780 0.66032680 0.91136022 0.23682837 0.16106393 0.15997048 0.23682100 0.91009545 0.41059417 0.23690628 0.91071755 0.16088474 0.23690688 0.66128648 0.41017094 0.23807577 0.41111983 0.91038906 0.23682318 0.41197432 0.66043780 0.23724542 0.16143585 0.91137360 0.23692091 0.66071072 0.66052723 0.23690608 0.60211716 0.34047101 0.32656203 0.45400200 0.56014034 0.30738664 0.24542836 0.50380264 0.32704905 0.11835240 0.65443345 0.32608969 0.42607748 0.59689898 0.34120934 0.15527784 0.56516773 0.31104615 0.59742652 0.34314292 0.36089412 0.34247155 0.44923544 0.38295900 0.45788729 0.47877014 0.37980431 position of ions in cartesian coordinates (Angst): 10.99200491 6.36090654 0.03309564 9.60769557 8.76180648 0.03018691 8.22246285 6.36097097 0.03695467 6.83544365 8.76177950 0.03670133 12.37819758 3.95953190 0.03531931 10.99359093 1.55977676 0.03369266 9.60800178 3.96061995 0.03329058 2.67659082 1.56063792 0.02930546 15.15111505 8.76170960 0.03967572 13.76359627 6.36131873 0.03487277 12.37754906 8.76160955 0.03497910 5.44997245 6.36036847 0.03506597 8.22150626 1.55971127 0.03344049 6.83630897 3.96023925 0.03888404 5.44955263 1.55945299 0.03593871 4.06352177 3.95949138 0.03582075 12.37823951 7.15840841 2.33130358 10.99207826 4.75780180 2.33298049 9.60559461 7.16110490 2.33349210 13.76679242 4.75854784 2.33066298 10.99205565 9.55906936 2.33362167 4.06440348 2.35864915 2.33239305 8.22249874 9.56067004 2.32633097 12.38211980 2.35783830 2.33460423 8.21762676 4.76107534 2.33798651 6.83210080 7.15628858 2.33922530 5.44841592 4.75894649 2.33841416 15.15319613 7.15452305 2.33790255 9.60809326 2.35767104 2.33100405 13.76405036 9.55812832 2.33388721 6.83206819 2.35962130 2.33601327 16.53704044 9.54952793 2.34300793 5.45442886 3.15277060 4.59227069 4.05889231 5.55031816 4.58041063 2.67380727 3.15068246 4.58446402 12.37325075 5.54895868 4.58147917 6.83935529 0.75576466 4.58927858 10.99129954 7.95120370 4.58709326 4.06247565 0.75140326 4.58517755 13.76397077 7.95794388 4.58525453 9.60450418 5.54684241 4.59431598 8.22770548 3.15208851 4.59163735 6.83542117 5.55252613 4.59861051 10.98788970 3.15285740 4.59409024 8.22138779 7.95446400 4.58726729 1.28759064 0.75200240 4.58474844 5.45076903 7.93622377 4.61831473 9.60672310 0.75369236 4.58945609 6.85101059 3.92320929 6.88450895 5.45067147 1.53703062 6.88099622 4.03972890 3.90988284 6.83938213 8.22049209 1.54471262 6.90050085 5.44155078 6.32906890 6.88394533 15.14147078 8.75583672 6.88502724 13.73652860 6.35355685 6.85049496 12.37305521 8.75045813 6.88043551 2.67248767 1.53596235 6.88022139 12.36624391 3.94233478 6.88269898 10.98888959 1.54474065 6.88271641 9.60537790 3.93827112 6.91667549 9.60473919 8.74113351 6.88028473 8.22862079 6.34121744 6.89255182 6.84197594 8.75058660 6.88312402 10.98683182 6.34207610 6.88269317 8.56299564 3.26904472 9.48741482 8.13858357 5.37820775 8.93032348 5.51384358 4.83727928 9.50156392 4.93997949 6.28356645 9.47369220 8.03275689 5.73114716 9.91295451 4.85452814 5.42647841 9.03664107 8.52580258 3.29469916 10.48484486 6.28726112 4.31335033 11.12588286 7.73058784 4.59692883 11.03423150 -------------------------------------------------------------------------------------------------------- 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 4609 (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) : 0.4227974E+04 (-0.2539345E+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] -14311.474829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433473 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405579.64207471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23475447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00279984 eigenvalues EBANDS = 2472.63982626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.97449887 eV energy without entropy = 4227.97169903 energy(sigma->0) = 4227.97356559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4332748E+04 (-0.3928185E+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] -14311.474829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433473 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405579.64207471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23475447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00145152 eigenvalues EBANDS = -1860.10713397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.77380968 eV energy without entropy = -104.77526120 energy(sigma->0) = -104.77429352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3215039E+03 (-0.3008670E+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] -14311.474829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433473 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405579.64207471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23475447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00568953 eigenvalues EBANDS = -2181.61528988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.27772758 eV energy without entropy = -426.28341711 energy(sigma->0) = -426.27962409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.8537778E+01 (-0.8424162E+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] -14311.474829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433473 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405579.64207471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23475447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01085923 eigenvalues EBANDS = -2190.15823759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81550558 eV energy without entropy = -434.82636482 energy(sigma->0) = -434.81912533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2832224E+00 (-0.2823619E+00) number of electron 674.0000010 magnetization 69.7870853 augmentation part 188.6875031 magnetization 54.6199643 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14311.474829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99759E+01 rms(broyden)= 0.99755E+01 rms(prec ) = 0.10043E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433473 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405579.64207471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23475447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01068329 eigenvalues EBANDS = -2190.44128402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09872795 eV energy without entropy = -435.10941124 energy(sigma->0) = -435.10228905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.5676580E+02 (-0.1139477E+02) number of electron 674.0000011 magnetization 66.4546307 augmentation part 198.5161659 magnetization 48.0563684 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.126496 electrons x Angstroem Tr[quadrupol] -14301.643403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction -0.088152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67906E+01 rms(broyden)= 0.67905E+01 rms(prec ) = 0.69803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0642 1.0642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56371732 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404834.69260368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.28244643 PAW double counting = 52103.14257024 -50394.32819875 entropy T*S EENTRO = 0.00195227 eigenvalues EBANDS = -2796.52574927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.33293087 eV energy without entropy = -378.33488313 energy(sigma->0) = -378.33358162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9934 total energy-change (2. order) :-0.1198561E+03 (-0.1601117E+02) number of electron 674.0000010 magnetization 63.3389776 augmentation part 194.4012018 magnetization 52.7195217 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.818414 electrons x Angstroem Tr[quadrupol] -14324.980304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019595 eV added-field ion interaction -16.522612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90471E+01 rms(broyden)= 0.90469E+01 rms(prec ) = 0.10109E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8835 1.4156 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.11013030 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405649.05081834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.24151437 PAW double counting = 57281.57460431 -55618.87126923 entropy T*S EENTRO = 0.00920570 eigenvalues EBANDS = -2025.42535699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.18905530 eV energy without entropy = -498.19826100 energy(sigma->0) = -498.19212386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9904 total energy-change (2. order) : 0.1066424E+03 (-0.6048288E+01) number of electron 674.0000011 magnetization 61.7936060 augmentation part 201.2812452 magnetization 46.4778698 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.689784 electrons x Angstroem Tr[quadrupol] -14313.588043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013920 eV added-field ion interaction 13.925750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42002E+01 rms(broyden)= 0.42000E+01 rms(prec ) = 0.51712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 1.8131 0.5761 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.56416778 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405059.78100681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.25012519 PAW double counting = 60522.20610994 -58894.63964418 entropy T*S EENTRO = -0.00034748 eigenvalues EBANDS = -2508.36901066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.54667164 eV energy without entropy = -391.54632417 energy(sigma->0) = -391.54655582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.1344272E+03 (-0.5005430E+01) number of electron 674.0000010 magnetization 59.4753021 augmentation part 196.9812512 magnetization 47.1754920 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.335750 electrons x Angstroem Tr[quadrupol] -14306.146024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.325533 eV added-field ion interaction -47.438709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91137E+01 rms(broyden)= 0.91135E+01 rms(prec ) = 0.12691E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8436 2.1978 0.7443 0.3072 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.88809576 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404953.67531409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.16167742 PAW double counting = 61290.83269138 -59667.74357136 entropy T*S EENTRO = 0.00598211 eigenvalues EBANDS = -2681.66635354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -525.97385775 eV energy without entropy = -525.97983985 energy(sigma->0) = -525.97585178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) : 0.1365625E+03 (-0.4225585E+01) number of electron 674.0000011 magnetization 57.9956290 augmentation part 201.4357961 magnetization 41.2389616 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.871817 electrons x Angstroem Tr[quadrupol] -14314.334235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022236 eV added-field ion interaction 4.594818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39472E+01 rms(broyden)= 0.39469E+01 rms(prec ) = 0.43033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7568 2.2783 0.7530 0.3883 0.2569 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22491923 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405094.96374925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.33365571 PAW double counting = 62411.20827587 -60798.30726051 entropy T*S EENTRO = 0.00416491 eigenvalues EBANDS = -2450.13429542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.41135490 eV energy without entropy = -389.41551981 energy(sigma->0) = -389.41274320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9810 total energy-change (2. order) : 0.1676490E+02 (-0.8231788E+00) number of electron 674.0000011 magnetization 57.0695921 augmentation part 201.4503777 magnetization 40.6434353 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.194715 electrons x Angstroem Tr[quadrupol] -14313.508873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001109 eV added-field ion interaction 0.445266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17633E+01 rms(broyden)= 0.17633E+01 rms(prec ) = 0.18576E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7239 1.9825 0.7920 0.7920 0.3789 0.2897 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09649415 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405095.60554106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.74332472 PAW double counting = 62706.95762488 -61095.08727330 entropy T*S EENTRO = -0.00388374 eigenvalues EBANDS = -2426.97013293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.64645271 eV energy without entropy = -372.64256897 energy(sigma->0) = -372.64515813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.4894469E+01 (-0.4696180E+00) number of electron 674.0000011 magnetization 56.0224897 augmentation part 200.9999345 magnetization 39.4268028 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.053658 electrons x Angstroem Tr[quadrupol] -14312.622260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 0.037393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12305E+01 rms(broyden)= 0.12304E+01 rms(prec ) = 0.13251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 1.9567 0.8316 0.8316 0.5308 0.3132 0.3132 0.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68964660 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405097.09223872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.32235475 PAW double counting = 62051.11761061 -60430.71535908 entropy T*S EENTRO = -0.00162970 eigenvalues EBANDS = -2435.08424065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.54092162 eV energy without entropy = -377.53929191 energy(sigma->0) = -377.54037838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) :-0.3240676E+01 (-0.1570145E+00) number of electron 674.0000011 magnetization 53.5245282 augmentation part 200.7998699 magnetization 37.2628732 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.014463 electrons x Angstroem Tr[quadrupol] -14312.968957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.010079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12198E+01 rms(broyden)= 0.12197E+01 rms(prec ) = 0.12869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 2.0102 0.9679 0.9679 0.7623 0.1087 0.3333 0.3333 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66241060 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405118.19402239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.01150266 PAW double counting = 62017.69963628 -60396.09869963 entropy T*S EENTRO = 0.00044497 eigenvalues EBANDS = -2416.08580481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.78159776 eV energy without entropy = -380.78204272 energy(sigma->0) = -380.78174608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) :-0.3547153E+01 (-0.9733056E-01) number of electron 674.0000011 magnetization 51.3968665 augmentation part 200.5355232 magnetization 35.4090251 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.065649 electrons x Angstroem Tr[quadrupol] -14314.178777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 0.345993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10388E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.11134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7249 2.1155 0.9878 0.9878 0.9641 0.4852 0.1087 0.3654 0.2849 0.2252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99820510 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405167.10894026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53919446 PAW double counting = 62112.53442427 -60490.64452889 entropy T*S EENTRO = -0.00734582 eigenvalues EBANDS = -2368.86269433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32875090 eV energy without entropy = -384.32140508 energy(sigma->0) = -384.32630229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.2541259E+01 (-0.5571919E-01) number of electron 674.0000011 magnetization 48.7015165 augmentation part 200.3982439 magnetization 32.7730469 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.083463 electrons x Angstroem Tr[quadrupol] -14314.943563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 0.439884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82309E+00 rms(broyden)= 0.82307E+00 rms(prec ) = 0.88733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 2.1603 1.0436 1.0436 1.0090 0.5714 0.1087 0.3730 0.3229 0.3214 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09201762 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405197.17976031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.62708160 PAW double counting = 62181.16320876 -60559.78144007 entropy T*S EENTRO = -0.00186640 eigenvalues EBANDS = -2339.01218586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.87001008 eV energy without entropy = -386.86814368 energy(sigma->0) = -386.86938795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10823 total energy-change (2. order) :-0.3562731E+01 (-0.8054774E-01) number of electron 674.0000011 magnetization 44.1196236 augmentation part 200.3005442 magnetization 28.8089531 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.063162 electrons x Angstroem Tr[quadrupol] -14315.545309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction 0.521338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69304E+00 rms(broyden)= 0.69302E+00 rms(prec ) = 0.71774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7842 2.0638 2.0638 1.0982 0.7523 0.7523 0.6444 0.1087 0.3570 0.2944 0.2792 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17355949 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405219.03511003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.34995553 PAW double counting = 62159.16137184 -60537.89677770 entropy T*S EENTRO = -0.00908223 eigenvalues EBANDS = -2318.39959246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.43274099 eV energy without entropy = -390.42365877 energy(sigma->0) = -390.42971359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12109 total energy-change (2. order) :-0.6048872E+01 (-0.2260907E+00) number of electron 674.0000011 magnetization 39.8311237 augmentation part 200.1551011 magnetization 25.9011141 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.015417 electrons x Angstroem Tr[quadrupol] -14316.170386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.010744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71088E+00 rms(broyden)= 0.71086E+00 rms(prec ) = 0.76296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8225 2.4855 2.4855 1.0193 0.7959 0.7959 0.7050 0.1087 0.3505 0.3505 0.2994 0.2616 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64158682 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405240.97365957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.91116749 PAW double counting = 61965.47337483 -60342.63231172 entropy T*S EENTRO = -0.01207719 eigenvalues EBANDS = -2300.11262790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.48161268 eV energy without entropy = -396.46953549 energy(sigma->0) = -396.47758695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11947 total energy-change (2. order) :-0.4330554E+01 (-0.1937727E+00) number of electron 674.0000011 magnetization 37.0219545 augmentation part 200.1066718 magnetization 24.6582034 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.027766 electrons x Angstroem Tr[quadrupol] -14316.321873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.809095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64696E+00 rms(broyden)= 0.64695E+00 rms(prec ) = 0.70176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8188 2.6486 2.6486 0.8078 0.8078 0.8821 0.8821 0.3990 0.3990 0.1087 0.3033 0.2954 0.2510 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84322047 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405246.15512832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.40643513 PAW double counting = 61771.68720194 -60147.12533287 entropy T*S EENTRO = -0.01992902 eigenvalues EBANDS = -2297.67156820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.81216628 eV energy without entropy = -400.79223726 energy(sigma->0) = -400.80552327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.2729525E+01 (-0.8093604E-01) number of electron 674.0000011 magnetization 34.0450811 augmentation part 200.1087086 magnetization 22.9052923 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.031389 electrons x Angstroem Tr[quadrupol] -14316.370406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.195619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62575E+00 rms(broyden)= 0.62575E+00 rms(prec ) = 0.66845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8145 3.0885 2.4854 0.9588 0.9588 0.7242 0.7242 0.4969 0.4969 0.1087 0.3306 0.2882 0.2882 0.2116 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45669039 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405240.94153954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.50472120 PAW double counting = 61707.26216622 -60082.20846324 entropy T*S EENTRO = -0.02043643 eigenvalues EBANDS = -2303.81776455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.54169137 eV energy without entropy = -403.52125494 energy(sigma->0) = -403.53487922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11566 total energy-change (2. order) :-0.2362864E+01 (-0.7278556E-01) number of electron 674.0000011 magnetization 28.7413885 augmentation part 200.0770007 magnetization 18.7106405 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.028135 electrons x Angstroem Tr[quadrupol] -14316.405167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.155600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56887E+00 rms(broyden)= 0.56887E+00 rms(prec ) = 0.60978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 4.5245 2.2025 1.2130 1.2130 0.7811 0.7811 0.7949 0.6171 0.1087 0.3583 0.3265 0.3049 0.2583 0.2120 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49671500 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405234.67744081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.73113687 PAW double counting = 61685.57705195 -60060.53997890 entropy T*S EENTRO = -0.01274450 eigenvalues EBANDS = -2310.70222995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.90455576 eV energy without entropy = -405.89181127 energy(sigma->0) = -405.90030760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12637 total energy-change (2. order) :-0.3381191E+01 (-0.1579765E+00) number of electron 674.0000011 magnetization 22.7951383 augmentation part 200.0329928 magnetization 14.5755612 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.012663 electrons x Angstroem Tr[quadrupol] -14316.471035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.482350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50244E+00 rms(broyden)= 0.50243E+00 rms(prec ) = 0.55103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0918 7.2712 2.0924 1.4360 1.4360 0.8116 0.8116 0.8605 0.5456 0.4698 0.1087 0.3376 0.3376 0.2826 0.2599 0.2109 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16998282 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405220.98232102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.90490021 PAW double counting = 61710.65730088 -60086.47362917 entropy T*S EENTRO = -0.01985444 eigenvalues EBANDS = -2324.76506067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28574681 eV energy without entropy = -409.26589238 energy(sigma->0) = -409.27912867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12648 total energy-change (2. order) :-0.2861413E+01 (-0.1420557E+00) number of electron 674.0000011 magnetization 20.7500260 augmentation part 200.0417415 magnetization 15.3975956 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.020999 electrons x Angstroem Tr[quadrupol] -14316.208714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.737211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57938E+00 rms(broyden)= 0.57937E+00 rms(prec ) = 0.61680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 7.7225 2.1010 1.4931 1.4931 0.8244 0.8244 0.8351 0.5660 0.4709 0.1087 0.3402 0.3402 0.2760 0.2637 0.2104 0.1986 0.1396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38953623 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405194.33657142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31326783 PAW double counting = 61703.71901983 -60080.26624534 entropy T*S EENTRO = -0.02955780 eigenvalues EBANDS = -2352.15954359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.14715969 eV energy without entropy = -412.11760189 energy(sigma->0) = -412.13730709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.1260926E+01 (-0.1413931E-01) number of electron 674.0000011 magnetization 20.9180823 augmentation part 200.0437157 magnetization 16.5839897 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.035108 electrons x Angstroem Tr[quadrupol] -14315.918827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.232522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57220E+00 rms(broyden)= 0.57220E+00 rms(prec ) = 0.60724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0217 7.5888 2.0912 1.4743 1.4743 0.8181 0.8181 0.8366 0.2664 0.5272 0.5272 0.1087 0.3433 0.3433 0.2715 0.2715 0.2272 0.2121 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88482324 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405179.38503465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01954262 PAW double counting = 61680.76533231 -60057.39534906 entropy T*S EENTRO = -0.02339461 eigenvalues EBANDS = -2367.49693996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40808554 eV energy without entropy = -413.38469093 energy(sigma->0) = -413.40028733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.1396827E+00 (-0.1867804E-02) number of electron 674.0000011 magnetization 21.3892944 augmentation part 200.0474619 magnetization 16.9703922 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.034521 electrons x Angstroem Tr[quadrupol] -14315.932636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.211927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57019E+00 rms(broyden)= 0.57019E+00 rms(prec ) = 0.60480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 7.5380 2.0936 1.4719 1.4719 0.8175 0.8175 0.8338 0.4554 0.5289 0.5289 0.3439 0.3439 0.1087 0.2712 0.2712 0.2130 0.2215 0.1895 0.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86423017 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405180.51319008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88406596 PAW double counting = 61682.80878126 -60059.43902575 entropy T*S EENTRO = -0.02432658 eigenvalues EBANDS = -2366.35123783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54776827 eV energy without entropy = -413.52344169 energy(sigma->0) = -413.53965941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.7996290E-01 (-0.5364418E-03) number of electron 674.0000011 magnetization 21.6440447 augmentation part 200.0472161 magnetization 16.9731827 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.034530 electrons x Angstroem Tr[quadrupol] -14315.971204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.212222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56041E+00 rms(broyden)= 0.56041E+00 rms(prec ) = 0.59258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 7.5025 2.0961 1.4758 1.4758 0.6932 0.8185 0.8185 0.8296 0.5248 0.5248 0.3428 0.3428 0.1087 0.2703 0.2703 0.2128 0.2128 0.1900 0.2033 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86452443 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405182.67075560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96913360 PAW double counting = 61684.68143942 -60061.27429799 entropy T*S EENTRO = -0.02664408 eigenvalues EBANDS = -2364.23413972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46780537 eV energy without entropy = -413.44116128 energy(sigma->0) = -413.45892401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.2041411E-01 (-0.1722583E-03) number of electron 674.0000011 magnetization 25.2063134 augmentation part 200.0454341 magnetization 20.4015805 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.034605 electrons x Angstroem Tr[quadrupol] -14315.977837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.214874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55728E+00 rms(broyden)= 0.55728E+00 rms(prec ) = 0.58954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 7.1625 2.7757 2.0962 1.5318 1.5318 0.8287 0.8287 0.7688 0.5414 0.5414 0.5855 0.4473 0.1087 0.3412 0.3412 0.2764 0.2764 0.2496 0.2113 0.1930 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86717634 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405183.08962610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99337446 PAW double counting = 61684.79478617 -60061.37565091 entropy T*S EENTRO = -0.02767260 eigenvalues EBANDS = -2363.83271320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.44739126 eV energy without entropy = -413.41971866 energy(sigma->0) = -413.43816706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15551 total energy-change (2. order) : 0.1727518E+00 (-0.7135549E-02) number of electron 674.0000011 magnetization 30.1414120 augmentation part 200.0590535 magnetization 23.3168338 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.030940 electrons x Angstroem Tr[quadrupol] -14315.996845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.086196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51229E+00 rms(broyden)= 0.51228E+00 rms(prec ) = 0.54953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1625 7.2416 5.5218 2.0033 1.5920 1.5920 0.8630 0.8630 0.7091 0.7091 0.6949 0.6368 0.6368 0.1087 0.3562 0.3562 0.2982 0.2982 0.2594 0.2566 0.2112 0.1937 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73850569 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405185.65869324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28158100 PAW double counting = 61699.34597261 -60076.03063386 entropy T*S EENTRO = -0.02836931 eigenvalues EBANDS = -2361.14593698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27463951 eV energy without entropy = -413.24627020 energy(sigma->0) = -413.26518307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17136 total energy-change (2. order) : 0.4382227E+00 (-0.1881955E-01) number of electron 674.0000011 magnetization 33.8351432 augmentation part 200.0917827 magnetization 24.6748428 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.036026 electrons x Angstroem Tr[quadrupol] -14315.794010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.264764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54154E+00 rms(broyden)= 0.54153E+00 rms(prec ) = 0.56061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1970 7.0450 7.2024 1.7761 1.7037 1.7037 0.9123 0.9123 0.7539 0.7539 0.7130 0.6282 0.6282 0.1087 0.3611 0.3611 0.3083 0.3083 0.2746 0.2586 0.2385 0.2112 0.1937 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91706418 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405178.24934402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12057136 PAW double counting = 61731.64175502 -60108.54834547 entropy T*S EENTRO = -0.00886988 eigenvalues EBANDS = -2368.93218257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.83641681 eV energy without entropy = -412.82754693 energy(sigma->0) = -412.83346018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15407 total energy-change (2. order) : 0.4183566E+00 (-0.7104645E-02) number of electron 674.0000011 magnetization 29.4758618 augmentation part 200.1051143 magnetization 19.4906076 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.033789 electrons x Angstroem Tr[quadrupol] -14315.641365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.186205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68106E+00 rms(broyden)= 0.68105E+00 rms(prec ) = 0.69292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 7.6802 5.1243 2.0071 1.5914 1.5914 0.8814 0.8814 0.4934 0.7253 0.7253 0.6747 0.6747 0.6530 0.1087 0.3612 0.3612 0.3100 0.3100 0.2798 0.2571 0.2455 0.2112 0.1937 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83850933 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405172.91680583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82192113 PAW double counting = 61771.18495806 -60148.37791811 entropy T*S EENTRO = -0.00220866 eigenvalues EBANDS = -2374.18945072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41806022 eV energy without entropy = -412.41585155 energy(sigma->0) = -412.41732400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15134 total energy-change (2. order) :-0.9803700E+00 (-0.6087943E-02) number of electron 674.0000011 magnetization 20.2490954 augmentation part 200.0919125 magnetization 11.2329830 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.046323 electrons x Angstroem Tr[quadrupol] -14315.666714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.626250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53378E+00 rms(broyden)= 0.53378E+00 rms(prec ) = 0.54671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 9.7276 2.4599 2.4599 2.0746 1.5885 1.5885 0.8413 0.8413 0.8158 0.8158 0.6745 0.6745 0.6223 0.4566 0.1087 0.3531 0.3531 0.3086 0.2883 0.2585 0.2538 0.1936 0.2112 0.2156 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27852545 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405171.33368486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56315795 PAW double counting = 61723.20444742 -60100.05395640 entropy T*S EENTRO = -0.00993161 eigenvalues EBANDS = -2376.26992269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39843017 eV energy without entropy = -413.38849857 energy(sigma->0) = -413.39511964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17556 total energy-change (2. order) :-0.3766103E+00 (-0.3022686E-01) number of electron 674.0000011 magnetization 11.8698669 augmentation part 200.0474637 magnetization 6.9317310 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.084356 electrons x Angstroem Tr[quadrupol] -14315.313730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 2.961463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54323E+00 rms(broyden)= 0.54320E+00 rms(prec ) = 0.54845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 13.3273 2.8896 2.8896 2.0059 1.7016 1.7016 1.0230 1.0230 0.7835 0.7835 0.6104 0.6104 0.5919 0.5919 0.1087 0.3784 0.3344 0.3344 0.2896 0.2896 0.2554 0.2536 0.2112 0.1734 0.1938 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.61359246 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405151.94547344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69557168 PAW double counting = 61647.78147379 -60024.32569135 entropy T*S EENTRO = -0.03070301 eigenvalues EBANDS = -2396.78674518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77504046 eV energy without entropy = -413.74433745 energy(sigma->0) = -413.76480613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17358 total energy-change (2. order) :-0.6216803E+00 (-0.2633940E-01) number of electron 674.0000011 magnetization 5.1637224 augmentation part 200.0550009 magnetization 3.4389848 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.133848 electrons x Angstroem Tr[quadrupol] -14314.412547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction 3.900247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46858E+00 rms(broyden)= 0.46855E+00 rms(prec ) = 0.47364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 15.5287 2.9373 2.9373 2.0180 1.6933 1.6933 1.0545 1.0545 0.7778 0.7778 0.5947 0.5947 0.5867 0.5867 0.1087 0.3957 0.3343 0.3343 0.2870 0.2870 0.2654 0.2654 0.2493 0.2112 0.1733 0.1937 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55206100 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405114.53815258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65659410 PAW double counting = 61644.78124068 -60022.16946279 entropy T*S EENTRO = 0.01275989 eigenvalues EBANDS = -2433.91469566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39672078 eV energy without entropy = -414.40948067 energy(sigma->0) = -414.40097407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16146 total energy-change (2. order) :-0.9637400E+00 (-0.1326007E-01) number of electron 674.0000011 magnetization 4.8949006 augmentation part 200.1054008 magnetization 4.0474882 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.162902 electrons x Angstroem Tr[quadrupol] -14313.808022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction 4.260827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24266E+00 rms(broyden)= 0.24265E+00 rms(prec ) = 0.25479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 15.5175 2.9412 2.9412 2.0131 1.6791 1.6791 1.0538 1.0538 0.7723 0.7723 0.6099 0.6099 0.5834 0.5834 0.3882 0.1087 0.3340 0.3340 0.2480 0.2480 0.2873 0.2873 0.2537 0.2537 0.2112 0.1733 0.1933 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.91238827 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405089.07275979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49212817 PAW double counting = 61628.13933526 -60005.93985970 entropy T*S EENTRO = 0.00648488 eigenvalues EBANDS = -2459.12111246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36046078 eV energy without entropy = -415.36694567 energy(sigma->0) = -415.36262241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11115 total energy-change (2. order) :-0.1567712E+00 (-0.3969743E-03) number of electron 674.0000011 magnetization 5.6362928 augmentation part 200.1136749 magnetization 4.8708147 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.161239 electrons x Angstroem Tr[quadrupol] -14313.697889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000761 eV added-field ion interaction 4.217347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21908E+00 rms(broyden)= 0.21908E+00 rms(prec ) = 0.22989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 15.6333 3.0856 3.0856 1.8621 1.7403 1.7403 1.0387 1.0387 0.8049 0.8049 0.7446 0.7446 0.5920 0.5920 0.5934 0.5934 0.1087 0.3868 0.3417 0.3417 0.2965 0.2965 0.2659 0.2563 0.2529 0.2112 0.1733 0.1935 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.86892407 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405084.83242334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32400380 PAW double counting = 61634.64982336 -60012.47972364 entropy T*S EENTRO = 0.00544613 eigenvalues EBANDS = -2463.27621694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51723197 eV energy without entropy = -415.52267810 energy(sigma->0) = -415.51904735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13003 total energy-change (2. order) :-0.1592963E+00 (-0.1412959E-02) number of electron 674.0000011 magnetization 4.5911211 augmentation part 200.1240781 magnetization 3.7481042 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.159843 electrons x Angstroem Tr[quadrupol] -14313.383899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000747 eV added-field ion interaction 3.703907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22490E+00 rms(broyden)= 0.22490E+00 rms(prec ) = 0.24200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 18.1946 3.0406 3.0406 2.1030 2.1030 1.4714 1.3923 1.3923 0.8112 0.8112 0.7832 0.7832 0.6248 0.5365 0.5365 0.4929 0.4929 0.1087 0.3530 0.3530 0.3044 0.3044 0.2894 0.2575 0.2516 0.2112 0.1733 0.1936 0.1897 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35549764 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405075.23808420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13118248 PAW double counting = 61669.40133662 -60047.44635998 entropy T*S EENTRO = 0.00739520 eigenvalues EBANDS = -2472.11043059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67652825 eV energy without entropy = -415.68392345 energy(sigma->0) = -415.67899332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14790 total energy-change (2. order) :-0.2728117E+00 (-0.3040086E-02) number of electron 674.0000011 magnetization 1.6298657 augmentation part 200.1715554 magnetization 1.0496030 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.176939 electrons x Angstroem Tr[quadrupol] -14312.449282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000916 eV added-field ion interaction 3.044218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16608E+00 rms(broyden)= 0.16607E+00 rms(prec ) = 0.18518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 21.4520 2.8193 2.8193 2.3372 2.3372 1.4152 1.4152 1.4133 0.8269 0.8269 0.7642 0.7642 0.6211 0.5891 0.5891 0.5423 0.5423 0.1087 0.3732 0.3463 0.3463 0.2986 0.2986 0.2763 0.2565 0.2524 0.2112 0.1935 0.1920 0.1733 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.69564001 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405042.11578610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62376167 PAW double counting = 61732.68798663 -60111.44618634 entropy T*S EENTRO = 0.00353191 eigenvalues EBANDS = -2503.62122233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94933998 eV energy without entropy = -415.95287189 energy(sigma->0) = -415.95051729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14688 total energy-change (2. order) :-0.9050846E-01 (-0.3267717E-02) number of electron 674.0000011 magnetization -0.0278241 augmentation part 200.2194107 magnetization 0.0163293 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.199185 electrons x Angstroem Tr[quadrupol] -14311.699144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001161 eV added-field ion interaction 1.049785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14001E+00 rms(broyden)= 0.14001E+00 rms(prec ) = 0.15611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 22.8217 2.7497 2.7497 2.4248 2.4248 1.5238 1.3638 1.3638 0.9290 0.9290 0.7665 0.7665 0.6814 0.6814 0.5839 0.5273 0.5273 0.4203 0.1087 0.3528 0.3528 0.3238 0.2949 0.2949 0.2551 0.2551 0.2448 0.2112 0.1935 0.1921 0.1733 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70096219 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405016.78808235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32880306 PAW double counting = 61736.10563554 -60115.21104127 entropy T*S EENTRO = 0.00003113 eigenvalues EBANDS = -2526.39909131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03984844 eV energy without entropy = -416.03987957 energy(sigma->0) = -416.03985882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13017 total energy-change (2. order) :-0.1145758E+00 (-0.1248794E-02) number of electron 674.0000011 magnetization 0.7427770 augmentation part 200.2310878 magnetization 1.1096847 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.207248 electrons x Angstroem Tr[quadrupol] -14311.166322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001257 eV added-field ion interaction -0.762780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13707E+00 rms(broyden)= 0.13707E+00 rms(prec ) = 0.14276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 22.6024 2.7817 2.7817 2.4850 2.4850 1.6237 1.3772 1.3772 0.9237 0.9237 0.7842 0.7842 0.7273 0.7273 0.5434 0.5434 0.4898 0.4898 0.1087 0.4118 0.3515 0.3515 0.3018 0.3018 0.2873 0.2621 0.2552 0.2518 0.2112 0.1934 0.1923 0.1733 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88830146 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -405001.51948439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12392067 PAW double counting = 61726.54075789 -60105.61467603 entropy T*S EENTRO = 0.00280520 eigenvalues EBANDS = -2539.79898362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15442424 eV energy without entropy = -416.15722944 energy(sigma->0) = -416.15535931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12678 total energy-change (2. order) :-0.3087529E+00 (-0.1282863E-02) number of electron 674.0000011 magnetization 1.0103111 augmentation part 200.2152096 magnetization 1.2037372 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.224764 electrons x Angstroem Tr[quadrupol] -14311.358861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001478 eV added-field ion interaction 7.890730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74935E-01 rms(broyden)= 0.74932E-01 rms(prec ) = 0.77536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 22.8242 2.7954 2.7954 2.6699 2.6699 1.5183 1.4125 1.4125 1.0191 0.8054 0.8054 0.8417 0.8417 0.7410 0.7410 0.5094 0.5094 0.5301 0.5301 0.1087 0.3584 0.3584 0.3416 0.3005 0.3005 0.2881 0.2563 0.2535 0.2448 0.2112 0.1935 0.1923 0.1733 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.54159015 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404993.47916064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80754138 PAW double counting = 61737.74044419 -60116.66273133 entropy T*S EENTRO = 0.00016924 eigenvalues EBANDS = -2556.63396469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46317712 eV energy without entropy = -416.46334636 energy(sigma->0) = -416.46323353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13400 total energy-change (2. order) :-0.1743905E+00 (-0.2197744E-02) number of electron 674.0000011 magnetization 0.5560121 augmentation part 200.2086848 magnetization 0.6721769 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.236456 electrons x Angstroem Tr[quadrupol] -14311.127451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001636 eV added-field ion interaction 12.534221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82631E-01 rms(broyden)= 0.82630E-01 rms(prec ) = 0.92217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 23.1484 2.7891 2.7891 2.6600 2.6600 1.4001 1.4001 1.2966 1.2966 0.8567 0.8567 0.7796 0.7796 0.7817 0.7817 0.5744 0.5744 0.5083 0.5083 0.1087 0.3875 0.3742 0.3380 0.3380 0.2970 0.2970 0.2747 0.2568 0.2522 0.2423 0.2112 0.1935 0.1923 0.1733 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.18492348 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404979.61037012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60608810 PAW double counting = 61745.69537360 -60124.47153476 entropy T*S EENTRO = -0.00084461 eigenvalues EBANDS = -2575.26413792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63756767 eV energy without entropy = -416.63672306 energy(sigma->0) = -416.63728613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11501 total energy-change (2. order) :-0.3385820E-01 (-0.5336358E-03) number of electron 674.0000011 magnetization 0.0886239 augmentation part 200.2152000 magnetization 0.2825428 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.236598 electrons x Angstroem Tr[quadrupol] -14310.963858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001638 eV added-field ion interaction 13.953573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71491E-01 rms(broyden)= 0.71490E-01 rms(prec ) = 0.78160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 23.3188 2.7868 2.7868 2.6811 2.1343 2.1343 1.6949 1.1620 1.1620 0.9233 0.9233 0.7730 0.7730 0.7928 0.7928 0.5119 0.5119 0.5784 0.5784 0.5683 0.1087 0.3797 0.3489 0.3489 0.3007 0.3007 0.2858 0.2579 0.2524 0.2460 0.1733 0.1934 0.1924 0.2112 0.2108 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.60427260 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404972.58033811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55288920 PAW double counting = 61738.04207610 -60116.74154493 entropy T*S EENTRO = -0.00090683 eigenvalues EBANDS = -2583.77080848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67142587 eV energy without entropy = -416.67051903 energy(sigma->0) = -416.67112359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11641 total energy-change (2. order) :-0.9187749E-01 (-0.6203788E-03) number of electron 674.0000011 magnetization 0.0330392 augmentation part 200.2147444 magnetization 0.2937944 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.229308 electrons x Angstroem Tr[quadrupol] -14310.800515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001538 eV added-field ion interaction 14.207810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66371E-01 rms(broyden)= 0.66370E-01 rms(prec ) = 0.70124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 23.2736 2.7899 2.7899 3.1098 2.5552 2.5552 1.3482 1.2668 1.2668 0.9516 0.9516 0.7873 0.7873 0.8110 0.8110 0.6800 0.5559 0.5559 0.5095 0.5095 0.1087 0.3949 0.3522 0.3522 0.3172 0.2955 0.2955 0.2744 0.2573 0.2523 0.2432 0.2112 0.1935 0.1923 0.1691 0.1734 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.85860964 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404967.27716552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46725674 PAW double counting = 61724.09379450 -60102.63692488 entropy T*S EENTRO = -0.00000520 eigenvalues EBANDS = -2589.49180321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76330336 eV energy without entropy = -416.76329816 energy(sigma->0) = -416.76330163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12673 total energy-change (2. order) :-0.1038990E+00 (-0.1381157E-02) number of electron 674.0000011 magnetization 0.2638622 augmentation part 200.2027890 magnetization 0.4765260 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.206933 electrons x Angstroem Tr[quadrupol] -14310.482997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001253 eV added-field ion interaction 12.204028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51685E-01 rms(broyden)= 0.51684E-01 rms(prec ) = 0.53021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 23.2216 2.7932 2.7932 3.3241 2.8237 2.8237 1.3804 1.3804 1.2909 0.9906 0.9906 0.7962 0.7962 0.7940 0.7940 0.6390 0.6090 0.6090 0.5098 0.5098 0.5010 0.1087 0.3767 0.3481 0.3481 0.3016 0.3016 0.2894 0.2645 0.2571 0.2523 0.2112 0.2391 0.1934 0.1923 0.1733 0.1692 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.85511303 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404961.15955821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40041098 PAW double counting = 61706.40117608 -60084.64842874 entropy T*S EENTRO = 0.00014767 eigenvalues EBANDS = -2593.93899775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86720236 eV energy without entropy = -416.86735004 energy(sigma->0) = -416.86725159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12156 total energy-change (2. order) :-0.6242445E-01 (-0.9028132E-03) number of electron 674.0000011 magnetization 0.3533290 augmentation part 200.1954132 magnetization 0.4653613 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.193665 electrons x Angstroem Tr[quadrupol] -14310.236283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001097 eV added-field ion interaction 10.843710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54781E-01 rms(broyden)= 0.54780E-01 rms(prec ) = 0.59278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 23.1311 4.6762 2.7939 2.7939 2.6129 2.6129 1.5056 1.5056 1.3814 1.0544 1.0544 0.8498 0.8498 0.7829 0.7829 0.6611 0.6611 0.5641 0.5641 0.5067 0.5067 0.1087 0.4012 0.3552 0.3552 0.3223 0.3223 0.2926 0.2926 0.2581 0.2581 0.2514 0.2112 0.2396 0.1934 0.1923 0.1733 0.1692 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.49495051 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404956.01384131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36177504 PAW double counting = 61701.61197138 -60079.71647338 entropy T*S EENTRO = -0.00029928 eigenvalues EBANDS = -2597.89064435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92962682 eV energy without entropy = -416.92932754 energy(sigma->0) = -416.92952706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12204 total energy-change (2. order) :-0.2332969E-01 (-0.1001465E-02) number of electron 674.0000011 magnetization 0.4249849 augmentation part 200.1993758 magnetization 0.4631779 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.182327 electrons x Angstroem Tr[quadrupol] -14309.845306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction 9.120917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56580E-01 rms(broyden)= 0.56579E-01 rms(prec ) = 0.65362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 22.9443 6.1308 2.7874 2.7874 2.3859 2.3859 2.0493 1.3687 1.3687 1.1162 1.1162 0.8749 0.8749 0.7826 0.7826 0.6952 0.6952 0.5671 0.5671 0.5046 0.5046 0.5130 0.1087 0.3741 0.3496 0.3496 0.3211 0.2963 0.2963 0.2807 0.2577 0.2525 0.2525 0.2112 0.2376 0.1934 0.1923 0.1733 0.1692 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.77228247 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404945.59975606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30937595 PAW double counting = 61710.15083763 -60088.32176305 entropy T*S EENTRO = -0.00016479 eigenvalues EBANDS = -2606.48670322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95295651 eV energy without entropy = -416.95279171 energy(sigma->0) = -416.95290157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11756 total energy-change (2. order) :-0.5430002E-01 (-0.5369640E-03) number of electron 674.0000011 magnetization 0.3944450 augmentation part 200.2091617 magnetization 0.3832623 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.172954 electrons x Angstroem Tr[quadrupol] -14309.578654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000875 eV added-field ion interaction 8.135996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34852E-01 rms(broyden)= 0.34851E-01 rms(prec ) = 0.39461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 22.9061 7.5334 2.7849 2.7849 2.5480 2.5480 2.2886 1.2023 1.2023 1.1621 1.1621 0.8956 0.8956 0.7849 0.7849 0.8234 0.6022 0.6022 0.6174 0.6174 0.5059 0.5059 0.4257 0.1087 0.3605 0.3472 0.3472 0.3008 0.3008 0.2915 0.2766 0.2112 0.2565 0.2527 0.2454 0.2374 0.1934 0.1923 0.1733 0.1692 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.78745840 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404937.48811712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20666148 PAW double counting = 61722.71441730 -60101.06598957 entropy T*S EENTRO = -0.00042368 eigenvalues EBANDS = -2613.38419792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00725653 eV energy without entropy = -417.00683285 energy(sigma->0) = -417.00711530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.9466641E-01 (-0.2533491E-03) number of electron 674.0000011 magnetization 0.2157748 augmentation part 200.2151590 magnetization 0.1782257 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.160663 electrons x Angstroem Tr[quadrupol] -14309.384937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000755 eV added-field ion interaction 7.078424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20228E-01 rms(broyden)= 0.20226E-01 rms(prec ) = 0.20926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 23.1287 8.1877 2.7895 2.7895 2.6076 2.6076 2.2974 1.1942 1.1942 1.1461 1.1461 1.0881 0.7832 0.7832 0.8274 0.8274 0.6724 0.6724 0.6005 0.6005 0.5092 0.5092 0.5462 0.1087 0.3766 0.3524 0.3524 0.3458 0.3091 0.2954 0.2954 0.2112 0.2651 0.2578 0.2522 0.2458 0.2348 0.1934 0.1923 0.1733 0.1692 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.73000613 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404932.13259884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07821995 PAW double counting = 61730.68562047 -60109.17899172 entropy T*S EENTRO = -0.00063946 eigenvalues EBANDS = -2617.50647403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10192294 eV energy without entropy = -417.10128348 energy(sigma->0) = -417.10170978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10535 total energy-change (2. order) :-0.5473924E-01 (-0.5627527E-04) number of electron 674.0000011 magnetization -0.0527542 augmentation part 200.2143937 magnetization -0.0727539 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.153633 electrons x Angstroem Tr[quadrupol] -14309.327329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000691 eV added-field ion interaction 6.310330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10487E-01 rms(broyden)= 0.10487E-01 rms(prec ) = 0.10925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5147 23.4564 9.5531 2.7956 2.7956 2.5318 2.5318 2.3190 1.4173 1.4173 1.2470 1.1147 1.1147 0.7835 0.7835 0.8258 0.8258 0.7164 0.7164 0.6304 0.6304 0.6076 0.5077 0.5077 0.5185 0.1087 0.3815 0.3484 0.3484 0.3411 0.3015 0.3015 0.2904 0.2667 0.2570 0.2523 0.2112 0.2437 0.2355 0.1934 0.1923 0.1733 0.1692 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.96197757 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404931.43459507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02781327 PAW double counting = 61728.48296458 -60106.97302470 entropy T*S EENTRO = -0.00060158 eigenvalues EBANDS = -2617.44413081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15666218 eV energy without entropy = -417.15606060 energy(sigma->0) = -417.15646165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.5663612E-01 (-0.4105344E-04) number of electron 674.0000011 magnetization -0.0350425 augmentation part 200.2134893 magnetization -0.0090868 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.146104 electrons x Angstroem Tr[quadrupol] -14309.292018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000624 eV added-field ion interaction 5.565153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10781E-01 rms(broyden)= 0.10781E-01 rms(prec ) = 0.11214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 23.3483 10.7427 2.7951 2.7951 2.5477 2.5477 2.3847 1.5371 1.5371 1.1358 1.1358 1.1267 0.7817 0.7817 0.8408 0.8408 0.7442 0.7442 0.7214 0.6236 0.6107 0.6107 0.5079 0.5079 0.1087 0.3958 0.3788 0.3505 0.3505 0.3263 0.3002 0.3002 0.2908 0.2112 0.2657 0.2572 0.2522 0.2434 0.2353 0.1934 0.1923 0.1733 0.1692 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.21686589 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404931.49810940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98180199 PAW double counting = 61726.23839680 -60104.71614121 entropy T*S EENTRO = -0.00059381 eigenvalues EBANDS = -2616.65845313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21329830 eV energy without entropy = -417.21270449 energy(sigma->0) = -417.21310036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) :-0.2853440E-01 (-0.1674457E-04) number of electron 674.0000011 magnetization 0.0098022 augmentation part 200.2131701 magnetization 0.0301074 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.138188 electrons x Angstroem Tr[quadrupol] -14309.257685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000559 eV added-field ion interaction 4.851334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85615E-02 rms(broyden)= 0.85612E-02 rms(prec ) = 0.10462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 23.1389 11.3267 2.8035 2.8035 2.4795 2.4795 1.6795 1.6795 1.3552 0.8932 0.8932 0.8135 0.8135 0.7037 0.7037 0.6652 0.5953 0.5953 0.4778 0.4778 0.5270 0.1187 0.3915 0.3583 0.3502 0.3502 0.1734 0.1672 0.1692 0.1921 0.1934 0.2114 0.3060 0.3060 0.2932 0.2344 0.2660 0.2543 0.2543 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.50311286 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404931.52564394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95655158 PAW double counting = 61728.97003421 -60107.47358495 entropy T*S EENTRO = -0.00069600 eigenvalues EBANDS = -2615.89454103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24183269 eV energy without entropy = -417.24113669 energy(sigma->0) = -417.24160069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9917 total energy-change (2. order) :-0.6775815E-02 (-0.8011270E-05) number of electron 674.0000011 magnetization -0.0256422 augmentation part 200.2113842 magnetization -0.0193039 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.134126 electrons x Angstroem Tr[quadrupol] -14309.277987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000526 eV added-field ion interaction 4.708740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37914E-02 rms(broyden)= 0.37910E-02 rms(prec ) = 0.45735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 23.2293 11.6264 2.8026 2.8026 2.5596 2.5596 1.6572 1.6300 1.6300 0.9225 0.9225 0.8055 0.8055 0.7569 0.6946 0.6946 0.5907 0.5907 0.4752 0.4752 0.5585 0.1254 0.3953 0.3953 0.3518 0.3518 0.3215 0.3174 0.1734 0.1672 0.1692 0.1921 0.1935 0.2114 0.2940 0.2858 0.2344 0.2659 0.2433 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.36055174 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404932.61518460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96092583 PAW double counting = 61727.57674936 -60106.05819018 entropy T*S EENTRO = -0.00070455 eigenvalues EBANDS = -2614.69569068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24860851 eV energy without entropy = -417.24790396 energy(sigma->0) = -417.24837366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7979 total energy-change (2. order) :-0.5146359E-02 (-0.4223767E-05) number of electron 674.0000011 magnetization -0.0391737 augmentation part 200.2118674 magnetization -0.0279011 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.130833 electrons x Angstroem Tr[quadrupol] -14309.267593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 4.202753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31447E-02 rms(broyden)= 0.31445E-02 rms(prec ) = 0.34285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 23.2463 11.7935 2.7944 2.7944 2.5649 2.5649 1.9603 1.6054 1.6054 0.9819 0.9819 0.7838 0.7838 0.8342 0.6994 0.6994 0.6124 0.6124 0.6082 0.4718 0.4718 0.5363 0.1267 0.3931 0.3703 0.3517 0.3517 0.1734 0.1672 0.1692 0.1920 0.1935 0.2114 0.3173 0.3045 0.2955 0.2344 0.2677 0.2432 0.2541 0.2541 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85459025 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404933.00242548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95822594 PAW double counting = 61726.79602790 -60105.28138677 entropy T*S EENTRO = -0.00066227 eigenvalues EBANDS = -2613.80105903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25375487 eV energy without entropy = -417.25309260 energy(sigma->0) = -417.25353411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7218 total energy-change (2. order) :-0.1917206E-02 (-0.2003152E-05) number of electron 674.0000011 magnetization -0.0194717 augmentation part 200.2119051 magnetization -0.0066418 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.127798 electrons x Angstroem Tr[quadrupol] -14309.277988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000478 eV added-field ion interaction 4.105267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30691E-02 rms(broyden)= 0.30689E-02 rms(prec ) = 0.33051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 23.2093 11.9146 2.7865 2.7865 2.4599 2.4599 2.5023 1.6198 1.6198 1.0059 1.0059 0.9042 0.7880 0.7880 0.7662 0.7087 0.7087 0.5932 0.5932 0.4712 0.4712 0.5591 0.1281 0.4074 0.3985 0.3573 0.3485 0.3485 0.1734 0.1672 0.1692 0.1919 0.1935 0.2114 0.3109 0.3063 0.2943 0.2344 0.2664 0.2432 0.2542 0.2542 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.75712720 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404933.56001211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95911640 PAW double counting = 61726.06199045 -60104.54775434 entropy T*S EENTRO = -0.00067480 eigenvalues EBANDS = -2613.14839944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25567207 eV energy without entropy = -417.25499727 energy(sigma->0) = -417.25544714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6756 total energy-change (2. order) :-0.1092500E-02 (-0.1421499E-05) number of electron 674.0000011 magnetization -0.0009033 augmentation part 200.2115165 magnetization 0.0065529 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.123905 electrons x Angstroem Tr[quadrupol] -14309.272773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction 3.610515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32568E-02 rms(broyden)= 0.32565E-02 rms(prec ) = 0.43629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 23.2266 11.9993 2.7879 2.7879 2.7648 2.5307 2.5307 1.6866 1.6866 1.0336 1.0336 0.9214 0.9214 0.7902 0.7902 0.7026 0.7026 0.6106 0.6106 0.4750 0.4750 0.5751 0.5122 0.1247 0.3913 0.3913 0.3550 0.3550 0.3251 0.1733 0.1672 0.1692 0.1919 0.1935 0.2114 0.3041 0.3041 0.2921 0.2663 0.2346 0.2543 0.2543 0.2430 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26240376 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404934.25446539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96156323 PAW double counting = 61725.49180813 -60103.97569878 entropy T*S EENTRO = -0.00069048 eigenvalues EBANDS = -2611.96461962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25676457 eV energy without entropy = -417.25607410 energy(sigma->0) = -417.25653441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6764 total energy-change (2. order) :-0.1025232E-02 (-0.1257223E-05) number of electron 674.0000011 magnetization -0.0044595 augmentation part 200.2111462 magnetization -0.0027276 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.118824 electrons x Angstroem Tr[quadrupol] -14309.108870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction -0.082806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36106E-02 rms(broyden)= 0.36104E-02 rms(prec ) = 0.50135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 20.6029 12.0385 2.8225 2.8225 2.5513 2.5513 2.1802 1.2571 1.2571 0.9926 0.9926 0.7523 0.7523 0.6984 0.6856 0.5882 0.5882 0.4676 0.4676 0.5139 0.5139 0.4069 0.3696 0.1546 0.3427 0.1672 0.1691 0.1735 0.1933 0.1916 0.3216 0.3160 0.2934 0.2934 0.2652 0.2347 0.2569 0.2516 0.2428 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56911864 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404934.89734562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96360409 PAW double counting = 61725.16327691 -60103.64857477 entropy T*S EENTRO = -0.00069626 eigenvalues EBANDS = -2607.63010737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25778981 eV energy without entropy = -417.25709355 energy(sigma->0) = -417.25755772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6342 total energy-change (2. order) :-0.7413269E-05 (-0.4771498E-06) number of electron 674.0000011 magnetization -0.0044595 augmentation part 200.2111462 magnetization -0.0027276 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.120824 electrons x Angstroem Tr[quadrupol] -14309.179543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction 1.357783 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00969405 Ewald energy TEWEN = 355093.27230126 -Hartree energ DENC = -404934.92078521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96374952 PAW double counting = 61724.85033933 -60103.32974339 entropy T*S EENTRO = -0.00068722 eigenvalues EBANDS = -2609.05329887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25779722 eV energy without entropy = -417.25710999 energy(sigma->0) = -417.25756814 -------------------------------------------------------------------------------------------------------- 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 -73.9659 2 -73.9576 3 -73.9623 4 -73.9637 5 -73.9587 6 -73.9483 7 -73.9549 8 -73.9541 9 -73.9678 10 -73.9568 11 -73.9668 12 -73.9505 13 -73.9637 14 -73.9688 15 -73.9664 16 -73.9609 17 -74.4893 18 -74.4903 19 -74.4751 20 -74.4800 21 -74.4835 22 -74.4816 23 -74.4683 24 -74.4905 25 -74.4732 26 -74.4774 27 -74.4831 28 -74.4813 29 -74.4881 30 -74.4919 31 -74.4874 32 -74.4762 33 -74.4917 34 -74.4790 35 -74.5103 36 -74.4942 37 -74.4898 38 -74.4852 39 -74.4871 40 -74.4966 41 -74.4730 42 -74.4717 43 -74.4749 44 -74.4722 45 -74.4681 46 -74.4844 47 -74.5376 48 -74.4778 49 -73.9540 50 -73.9817 51 -73.9994 52 -73.9904 53 -74.1525 54 -73.9484 55 -73.9739 56 -73.9900 57 -73.9896 58 -73.9711 59 -73.9875 60 -73.9731 61 -73.9858 62 -73.9792 63 -73.9576 64 -73.9926 65 -40.3206 66 -39.6443 67 -39.7986 68 -40.6819 69 -76.8767 70 -76.9667 71 -76.9295 72 -75.7385 73 -94.7751 E-fermi : -0.3160 XC(G=0): -5.1039 alpha+bet : -5.3818 Fermi energy: -0.3160017935 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3088 1.00000 2 -21.4393 1.00000 3 -20.9468 1.00000 4 -20.5627 1.00000 5 -12.3653 1.00000 6 -9.9209 1.00000 7 -9.7825 1.00000 8 -9.2038 1.00000 9 -8.5618 1.00000 10 -8.0908 1.00000 11 -8.0805 1.00000 12 -8.0800 1.00000 13 -8.0742 1.00000 14 -8.0710 1.00000 15 -8.0680 1.00000 16 -7.5030 1.00000 17 -7.3933 1.00000 18 -7.2673 1.00000 19 -7.1569 1.00000 20 -7.1482 1.00000 21 -7.1443 1.00000 22 -7.0771 1.00000 23 -7.0055 1.00000 24 -7.0036 1.00000 25 -7.0017 1.00000 26 -6.9903 1.00000 27 -6.9859 1.00000 28 -6.9828 1.00000 29 -6.9793 1.00000 30 -6.9644 1.00000 31 -6.8831 1.00000 32 -6.5547 1.00000 33 -6.5443 1.00000 34 -6.5407 1.00000 35 -6.4424 1.00000 36 -6.2462 1.00000 37 -6.2453 1.00000 38 -6.2421 1.00000 39 -6.2411 1.00000 40 -6.2367 1.00000 41 -6.2350 1.00000 42 -6.2314 1.00000 43 -6.2310 1.00000 44 -6.2302 1.00000 45 -6.2297 1.00000 46 -6.2265 1.00000 47 -6.2252 1.00000 48 -6.2221 1.00000 49 -6.2190 1.00000 50 -6.1588 1.00000 51 -6.1355 1.00000 52 -6.1339 1.00000 53 -6.0978 1.00000 54 -6.0795 1.00000 55 -6.0764 1.00000 56 -6.0694 1.00000 57 -6.0684 1.00000 58 -6.0665 1.00000 59 -6.0500 1.00000 60 -5.8944 1.00000 61 -5.8813 1.00000 62 -5.8784 1.00000 63 -5.8751 1.00000 64 -5.8662 1.00000 65 -5.8151 1.00000 66 -5.7554 1.00000 67 -5.7520 1.00000 68 -5.7514 1.00000 69 -5.7487 1.00000 70 -5.7453 1.00000 71 -5.7444 1.00000 72 -5.6133 1.00000 73 -5.4135 1.00000 74 -5.4040 1.00000 75 -5.4037 1.00000 76 -5.3993 1.00000 77 -5.3987 1.00000 78 -5.3884 1.00000 79 -5.3213 1.00000 80 -5.3048 1.00000 81 -5.2884 1.00000 82 -5.2642 1.00000 83 -5.2447 1.00000 84 -5.2410 1.00000 85 -5.2385 1.00000 86 -5.2329 1.00000 87 -5.2316 1.00000 88 -5.2043 1.00000 89 -5.2018 1.00000 90 -5.1998 1.00000 91 -5.1967 1.00000 92 -5.1930 1.00000 93 -5.1863 1.00000 94 -4.9170 1.00000 95 -4.8164 1.00000 96 -4.8037 1.00000 97 -4.7885 1.00000 98 -4.7840 1.00000 99 -4.7816 1.00000 100 -4.7801 1.00000 101 -4.7405 1.00000 102 -4.7383 1.00000 103 -4.7361 1.00000 104 -4.7322 1.00000 105 -4.7294 1.00000 106 -4.7276 1.00000 107 -4.7262 1.00000 108 -4.7239 1.00000 109 -4.7226 1.00000 110 -4.7206 1.00000 111 -4.7167 1.00000 112 -4.6960 1.00000 113 -4.6110 1.00000 114 -4.5994 1.00000 115 -4.5951 1.00000 116 -4.5931 1.00000 117 -4.5925 1.00000 118 -4.5863 1.00000 119 -4.3915 1.00000 120 -4.3156 1.00000 121 -4.3134 1.00000 122 -4.3056 1.00000 123 -4.3003 1.00000 124 -4.2960 1.00000 125 -4.2938 1.00000 126 -4.2914 1.00000 127 -4.2841 1.00000 128 -4.2258 1.00000 129 -4.2223 1.00000 130 -4.2094 1.00000 131 -4.1959 1.00000 132 -4.1747 1.00000 133 -4.1545 1.00000 134 -4.1468 1.00000 135 -4.1451 1.00000 136 -4.1405 1.00000 137 -4.1393 1.00000 138 -4.0791 1.00000 139 -4.0107 1.00000 140 -4.0043 1.00000 141 -4.0014 1.00000 142 -3.9998 1.00000 143 -3.9944 1.00000 144 -3.9862 1.00000 145 -3.9816 1.00000 146 -3.9777 1.00000 147 -3.9599 1.00000 148 -3.8696 1.00000 149 -3.8679 1.00000 150 -3.8219 1.00000 151 -3.7732 1.00000 152 -3.7713 1.00000 153 -3.7684 1.00000 154 -3.7635 1.00000 155 -3.7575 1.00000 156 -3.7428 1.00000 157 -3.6804 1.00000 158 -3.6685 1.00000 159 -3.6676 1.00000 160 -3.5302 1.00000 161 -3.5192 1.00000 162 -3.5134 1.00000 163 -3.5095 1.00000 164 -3.5080 1.00000 165 -3.5065 1.00000 166 -3.4637 1.00000 167 -3.4215 1.00000 168 -3.4158 1.00000 169 -3.4137 1.00000 170 -3.4032 1.00000 171 -3.3972 1.00000 172 -3.3889 1.00000 173 -3.3843 1.00000 174 -3.3556 1.00000 175 -3.3446 1.00000 176 -3.3406 1.00000 177 -3.3297 1.00000 178 -3.3233 1.00000 179 -3.3211 1.00000 180 -3.3175 1.00000 181 -3.3144 1.00000 182 -3.3122 1.00000 183 -3.3092 1.00000 184 -3.3079 1.00000 185 -3.3069 1.00000 186 -3.3033 1.00000 187 -3.3009 1.00000 188 -3.3001 1.00000 189 -3.2988 1.00000 190 -3.2935 1.00000 191 -3.2904 1.00000 192 -3.2883 1.00000 193 -3.2848 1.00000 194 -3.2697 1.00000 195 -3.1921 1.00000 196 -3.1806 1.00000 197 -3.1803 1.00000 198 -3.1721 1.00000 199 -3.1681 1.00000 200 -3.1560 1.00000 201 -3.1307 1.00000 202 -3.1271 1.00000 203 -3.1163 1.00000 204 -3.1090 1.00000 205 -3.1063 1.00000 206 -3.0814 1.00000 207 -3.0494 1.00000 208 -3.0274 1.00000 209 -3.0192 1.00000 210 -3.0105 1.00000 211 -3.0012 1.00000 212 -2.9971 1.00000 213 -2.9887 1.00000 214 -2.9852 1.00000 215 -2.9626 1.00000 216 -2.8301 1.00000 217 -2.6508 1.00000 218 -2.6172 1.00000 219 -2.6111 1.00000 220 -2.6076 1.00000 221 -2.6056 1.00000 222 -2.5981 1.00000 223 -2.5955 1.00000 224 -2.5496 1.00000 225 -2.5475 1.00000 226 -2.5431 1.00000 227 -2.5386 1.00000 228 -2.5360 1.00000 229 -2.5317 1.00000 230 -2.4882 1.00000 231 -2.4840 1.00000 232 -2.4770 1.00000 233 -2.4263 1.00000 234 -2.4163 1.00000 235 -2.4123 1.00000 236 -2.3451 1.00000 237 -2.3412 1.00000 238 -2.3361 1.00000 239 -2.3312 1.00000 240 -2.3260 1.00000 241 -2.3188 1.00000 242 -2.2817 1.00000 243 -2.2526 1.00000 244 -2.2470 1.00000 245 -2.2449 1.00000 246 -2.2379 1.00000 247 -2.1579 1.00000 248 -1.9761 1.00000 249 -1.9593 1.00000 250 -1.9574 1.00000 251 -1.9422 1.00000 252 -1.9396 1.00000 253 -1.9371 1.00000 254 -1.9141 1.00000 255 -1.9028 1.00000 256 -1.8836 1.00000 257 -1.8756 1.00000 258 -1.8708 1.00000 259 -1.8593 1.00000 260 -1.8574 1.00000 261 -1.8561 1.00000 262 -1.8508 1.00000 263 -1.8321 1.00000 264 -1.8304 1.00000 265 -1.8262 1.00000 266 -1.8238 1.00000 267 -1.8180 1.00000 268 -1.8082 1.00000 269 -1.6686 1.00000 270 -1.6603 1.00000 271 -1.6564 1.00000 272 -1.6494 1.00000 273 -1.6407 1.00000 274 -1.6355 1.00000 275 -1.6029 1.00000 276 -1.5895 1.00000 277 -1.5891 1.00000 278 -1.5815 1.00000 279 -1.5605 1.00000 280 -1.5448 1.00000 281 -1.5419 1.00000 282 -1.5343 1.00000 283 -1.5282 1.00000 284 -1.5171 1.00000 285 -1.5066 1.00000 286 -1.4992 1.00000 287 -1.4928 1.00000 288 -1.3892 1.00000 289 -1.3817 1.00000 290 -1.3768 1.00000 291 -1.3714 1.00000 292 -1.3675 1.00000 293 -1.3636 1.00000 294 -1.3446 1.00000 295 -1.2671 1.00000 296 -1.2611 1.00000 297 -1.2550 1.00000 298 -1.0922 1.00000 299 -1.0679 1.00000 300 -1.0516 1.00000 301 -0.8661 1.00000 302 -0.8584 1.00000 303 -0.8528 1.00000 304 -0.8492 1.00000 305 -0.8473 1.00000 306 -0.8423 1.00000 307 -0.7893 1.00000 308 -0.7847 1.00000 309 -0.7026 1.00000 310 -0.6700 1.00000 311 -0.6575 1.00000 312 -0.6511 1.00000 313 -0.6472 1.00000 314 -0.6328 1.00000 315 -0.5868 1.00000 316 -0.5380 1.00000 317 -0.5297 1.00000 318 -0.4833 1.00001 319 -0.4513 1.00044 320 -0.4468 1.00068 321 -0.4443 1.00085 322 -0.3473 0.93173 323 -0.3287 0.70762 324 -0.2886 0.10445 325 -0.2849 0.07072 326 -0.2841 0.06376 327 -0.2784 0.02326 328 -0.2766 0.01283 329 -0.2752 0.00611 330 -0.2733 -0.00253 331 -0.2686 -0.01893 332 -0.2658 -0.02548 333 -0.2611 -0.03250 334 -0.2604 -0.03321 335 -0.2468 -0.03234 336 -0.2166 -0.00833 337 -0.2159 -0.00794 338 -0.2110 -0.00570 339 -0.0816 -0.00000 340 -0.0656 -0.00000 341 -0.0453 -0.00000 342 -0.0432 -0.00000 343 -0.0360 -0.00000 344 -0.0354 -0.00000 345 -0.0332 -0.00000 346 -0.0255 -0.00000 347 -0.0202 -0.00000 348 -0.0175 -0.00000 349 -0.0130 -0.00000 350 -0.0116 -0.00000 351 -0.0073 -0.00000 352 -0.0042 -0.00000 353 0.0980 -0.00000 354 0.2587 -0.00000 355 0.2622 -0.00000 356 0.2697 -0.00000 357 0.2991 -0.00000 358 0.2997 -0.00000 359 0.3007 -0.00000 360 0.3743 -0.00000 361 0.6221 -0.00000 362 0.6382 -0.00000 363 0.6894 -0.00000 364 1.7469 0.00000 365 1.7497 0.00000 366 1.7525 0.00000 367 1.7528 0.00000 368 1.7544 0.00000 369 1.7559 0.00000 370 1.9578 0.00000 371 2.0034 0.00000 372 2.0589 0.00000 373 2.0693 0.00000 374 2.0774 0.00000 375 2.0792 0.00000 376 2.0933 0.00000 377 2.1162 0.00000 378 2.1837 0.00000 379 2.2691 0.00000 380 2.2802 0.00000 381 2.2837 0.00000 382 2.2908 0.00000 383 2.2953 0.00000 384 2.3666 0.00000 385 2.4181 0.00000 386 2.4225 0.00000 387 2.4400 0.00000 388 2.7541 0.00000 389 2.7606 0.00000 390 2.7769 0.00000 391 3.3083 0.00000 392 3.3641 0.00000 393 3.3862 0.00000 394 3.4017 0.00000 395 3.4327 0.00000 396 3.4866 0.00000 397 4.0117 0.00000 398 4.2059 0.00000 399 4.3435 0.00000 400 4.3857 0.00000 401 4.4050 0.00000 402 4.4341 0.00000 403 4.6003 0.00000 404 4.8240 0.00000 405 5.0365 0.00000 406 5.1798 0.00000 407 5.1937 0.00000 408 5.2311 0.00000 409 5.2804 0.00000 410 5.3043 0.00000 411 5.3154 0.00000 412 5.3643 0.00000 413 5.5814 0.00000 414 5.6666 0.00000 415 5.7013 0.00000 416 5.7344 0.00000 417 5.7760 0.00000 418 5.8057 0.00000 419 5.8165 0.00000 420 5.8377 0.00000 421 5.9158 0.00000 422 6.1634 0.00000 423 6.2053 0.00000 424 6.2676 0.00000 425 6.3020 0.00000 426 6.3544 0.00000 427 6.3663 0.00000 428 6.3736 0.00000 429 6.4730 0.00000 430 6.5423 0.00000 431 6.7105 0.00000 432 6.7699 0.00000 433 6.8467 0.00000 434 6.8679 0.00000 435 6.8731 0.00000 436 6.9910 0.00000 437 7.0280 0.00000 438 7.0572 0.00000 439 7.0776 0.00000 440 7.1514 0.00000 441 7.2103 0.00000 442 7.2340 0.00000 443 7.2846 0.00000 444 7.3494 0.00000 445 7.4072 0.00000 446 7.4535 0.00000 447 7.4719 0.00000 448 7.5026 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.3087 1.00000 2 -21.4393 1.00000 3 -20.9467 1.00000 4 -20.5626 1.00000 5 -12.3653 1.00000 6 -9.7889 1.00000 7 -9.6710 1.00000 8 -9.2042 1.00000 9 -8.9939 1.00000 10 -8.3857 1.00000 11 -8.3811 1.00000 12 -8.3220 1.00000 13 -7.6920 1.00000 14 -7.4958 1.00000 15 -7.4918 1.00000 16 -7.3713 1.00000 17 -7.3516 1.00000 18 -7.1975 1.00000 19 -7.1611 1.00000 20 -7.1577 1.00000 21 -7.1484 1.00000 22 -7.1225 1.00000 23 -6.9791 1.00000 24 -6.9763 1.00000 25 -6.9385 1.00000 26 -6.9135 1.00000 27 -6.8188 1.00000 28 -6.8169 1.00000 29 -6.7818 1.00000 30 -6.7528 1.00000 31 -6.7518 1.00000 32 -6.6568 1.00000 33 -6.6479 1.00000 34 -6.6299 1.00000 35 -6.5471 1.00000 36 -6.5380 1.00000 37 -6.5297 1.00000 38 -6.4437 1.00000 39 -6.4212 1.00000 40 -6.4194 1.00000 41 -6.4015 1.00000 42 -6.3893 1.00000 43 -6.3549 1.00000 44 -6.2842 1.00000 45 -6.2754 1.00000 46 -6.2522 1.00000 47 -6.2020 1.00000 48 -6.1730 1.00000 49 -6.1350 1.00000 50 -6.1068 1.00000 51 -6.1038 1.00000 52 -6.0795 1.00000 53 -6.0724 1.00000 54 -6.0587 1.00000 55 -6.0532 1.00000 56 -6.0324 1.00000 57 -6.0207 1.00000 58 -6.0158 1.00000 59 -6.0116 1.00000 60 -6.0035 1.00000 61 -6.0005 1.00000 62 -5.9986 1.00000 63 -5.9341 1.00000 64 -5.9215 1.00000 65 -5.9100 1.00000 66 -5.8489 1.00000 67 -5.8417 1.00000 68 -5.7794 1.00000 69 -5.7604 1.00000 70 -5.7395 1.00000 71 -5.6823 1.00000 72 -5.6673 1.00000 73 -5.6581 1.00000 74 -5.6533 1.00000 75 -5.6050 1.00000 76 -5.5898 1.00000 77 -5.5833 1.00000 78 -5.4674 1.00000 79 -5.4593 1.00000 80 -5.3547 1.00000 81 -5.3484 1.00000 82 -5.2941 1.00000 83 -5.2855 1.00000 84 -5.2487 1.00000 85 -5.2281 1.00000 86 -5.2178 1.00000 87 -5.1403 1.00000 88 -5.1347 1.00000 89 -5.1155 1.00000 90 -5.1108 1.00000 91 -5.0790 1.00000 92 -5.0663 1.00000 93 -5.0544 1.00000 94 -5.0343 1.00000 95 -5.0049 1.00000 96 -4.9554 1.00000 97 -4.9446 1.00000 98 -4.9125 1.00000 99 -4.8839 1.00000 100 -4.8684 1.00000 101 -4.8437 1.00000 102 -4.8364 1.00000 103 -4.8137 1.00000 104 -4.8034 1.00000 105 -4.7978 1.00000 106 -4.7675 1.00000 107 -4.7635 1.00000 108 -4.6923 1.00000 109 -4.6824 1.00000 110 -4.6538 1.00000 111 -4.6447 1.00000 112 -4.6245 1.00000 113 -4.6177 1.00000 114 -4.5727 1.00000 115 -4.5663 1.00000 116 -4.5314 1.00000 117 -4.4381 1.00000 118 -4.4291 1.00000 119 -4.4167 1.00000 120 -4.3978 1.00000 121 -4.3839 1.00000 122 -4.3496 1.00000 123 -4.3191 1.00000 124 -4.2623 1.00000 125 -4.2378 1.00000 126 -4.2278 1.00000 127 -4.2201 1.00000 128 -4.2103 1.00000 129 -4.1879 1.00000 130 -4.1594 1.00000 131 -4.1311 1.00000 132 -4.1202 1.00000 133 -4.1165 1.00000 134 -4.1066 1.00000 135 -4.0921 1.00000 136 -4.0619 1.00000 137 -4.0485 1.00000 138 -4.0398 1.00000 139 -4.0226 1.00000 140 -4.0085 1.00000 141 -3.9943 1.00000 142 -3.9840 1.00000 143 -3.9559 1.00000 144 -3.9372 1.00000 145 -3.9108 1.00000 146 -3.8411 1.00000 147 -3.8257 1.00000 148 -3.8228 1.00000 149 -3.8190 1.00000 150 -3.8106 1.00000 151 -3.8003 1.00000 152 -3.7921 1.00000 153 -3.7745 1.00000 154 -3.7387 1.00000 155 -3.7299 1.00000 156 -3.7139 1.00000 157 -3.6918 1.00000 158 -3.6826 1.00000 159 -3.6596 1.00000 160 -3.6506 1.00000 161 -3.6183 1.00000 162 -3.6137 1.00000 163 -3.6076 1.00000 164 -3.5986 1.00000 165 -3.5955 1.00000 166 -3.5844 1.00000 167 -3.5567 1.00000 168 -3.5501 1.00000 169 -3.5465 1.00000 170 -3.4946 1.00000 171 -3.4891 1.00000 172 -3.4768 1.00000 173 -3.4675 1.00000 174 -3.4518 1.00000 175 -3.4444 1.00000 176 -3.4339 1.00000 177 -3.4288 1.00000 178 -3.4123 1.00000 179 -3.4081 1.00000 180 -3.3980 1.00000 181 -3.3759 1.00000 182 -3.3411 1.00000 183 -3.3241 1.00000 184 -3.3152 1.00000 185 -3.3021 1.00000 186 -3.2878 1.00000 187 -3.2862 1.00000 188 -3.2733 1.00000 189 -3.2669 1.00000 190 -3.2522 1.00000 191 -3.2482 1.00000 192 -3.2447 1.00000 193 -3.2408 1.00000 194 -3.2182 1.00000 195 -3.2162 1.00000 196 -3.2086 1.00000 197 -3.1984 1.00000 198 -3.1517 1.00000 199 -3.1407 1.00000 200 -3.0633 1.00000 201 -3.0456 1.00000 202 -3.0161 1.00000 203 -2.9684 1.00000 204 -2.9571 1.00000 205 -2.9532 1.00000 206 -2.9370 1.00000 207 -2.9261 1.00000 208 -2.9025 1.00000 209 -2.8379 1.00000 210 -2.8308 1.00000 211 -2.8230 1.00000 212 -2.8153 1.00000 213 -2.8071 1.00000 214 -2.6836 1.00000 215 -2.6710 1.00000 216 -2.6646 1.00000 217 -2.6544 1.00000 218 -2.6527 1.00000 219 -2.6208 1.00000 220 -2.6035 1.00000 221 -2.5071 1.00000 222 -2.4935 1.00000 223 -2.4893 1.00000 224 -2.4852 1.00000 225 -2.4811 1.00000 226 -2.4769 1.00000 227 -2.4729 1.00000 228 -2.4671 1.00000 229 -2.4542 1.00000 230 -2.4484 1.00000 231 -2.4371 1.00000 232 -2.4117 1.00000 233 -2.3938 1.00000 234 -2.3844 1.00000 235 -2.3706 1.00000 236 -2.3656 1.00000 237 -2.2903 1.00000 238 -2.2793 1.00000 239 -2.2684 1.00000 240 -2.2642 1.00000 241 -2.2299 1.00000 242 -2.2206 1.00000 243 -2.2095 1.00000 244 -2.1571 1.00000 245 -2.1027 1.00000 246 -2.0869 1.00000 247 -2.0696 1.00000 248 -2.0438 1.00000 249 -2.0301 1.00000 250 -2.0080 1.00000 251 -2.0045 1.00000 252 -1.9455 1.00000 253 -1.9203 1.00000 254 -1.9016 1.00000 255 -1.8905 1.00000 256 -1.8383 1.00000 257 -1.8219 1.00000 258 -1.8154 1.00000 259 -1.7203 1.00000 260 -1.7141 1.00000 261 -1.7064 1.00000 262 -1.6908 1.00000 263 -1.6785 1.00000 264 -1.6705 1.00000 265 -1.6643 1.00000 266 -1.6224 1.00000 267 -1.5935 1.00000 268 -1.5412 1.00000 269 -1.5132 1.00000 270 -1.5101 1.00000 271 -1.5051 1.00000 272 -1.4936 1.00000 273 -1.4813 1.00000 274 -1.4536 1.00000 275 -1.4385 1.00000 276 -1.4244 1.00000 277 -1.4200 1.00000 278 -1.4178 1.00000 279 -1.4123 1.00000 280 -1.4003 1.00000 281 -1.3839 1.00000 282 -1.3738 1.00000 283 -1.3636 1.00000 284 -1.3338 1.00000 285 -1.3178 1.00000 286 -1.2965 1.00000 287 -1.2862 1.00000 288 -1.2615 1.00000 289 -1.2492 1.00000 290 -1.2153 1.00000 291 -1.2097 1.00000 292 -1.1687 1.00000 293 -1.1522 1.00000 294 -1.1501 1.00000 295 -1.1480 1.00000 296 -1.1355 1.00000 297 -1.1040 1.00000 298 -0.9895 1.00000 299 -0.9839 1.00000 300 -0.9452 1.00000 301 -0.9404 1.00000 302 -0.9303 1.00000 303 -0.9216 1.00000 304 -0.8951 1.00000 305 -0.8753 1.00000 306 -0.8573 1.00000 307 -0.8199 1.00000 308 -0.8111 1.00000 309 -0.7935 1.00000 310 -0.7566 1.00000 311 -0.7468 1.00000 312 -0.7423 1.00000 313 -0.7328 1.00000 314 -0.6945 1.00000 315 -0.6819 1.00000 316 -0.6774 1.00000 317 -0.6402 1.00000 318 -0.6300 1.00000 319 -0.6201 1.00000 320 -0.6139 1.00000 321 -0.5662 1.00000 322 -0.5523 1.00000 323 -0.5293 1.00000 324 -0.5204 1.00000 325 -0.5050 1.00000 326 -0.5001 1.00000 327 -0.4967 1.00000 328 -0.4831 1.00001 329 -0.4771 1.00003 330 -0.4506 1.00047 331 -0.4458 1.00074 332 -0.4363 1.00174 333 -0.4323 1.00244 334 -0.4283 1.00333 335 -0.4162 1.00791 336 -0.3920 1.02675 337 -0.3298 0.72408 338 -0.3095 0.39130 339 -0.3037 0.29921 340 -0.2965 0.19658 341 -0.2505 -0.03446 342 -0.2446 -0.03069 343 -0.2373 -0.02431 344 -0.2355 -0.02260 345 -0.2299 -0.01764 346 -0.2276 -0.01568 347 -0.2029 -0.00313 348 -0.1990 -0.00230 349 -0.0739 -0.00000 350 -0.0480 -0.00000 351 -0.0417 -0.00000 352 -0.0116 -0.00000 353 -0.0091 -0.00000 354 0.0166 -0.00000 355 0.0249 -0.00000 356 0.0333 -0.00000 357 0.2327 -0.00000 358 0.3391 -0.00000 359 0.3601 -0.00000 360 0.3608 -0.00000 361 0.4678 -0.00000 362 0.4913 -0.00000 363 0.5407 -0.00000 364 0.5466 -0.00000 365 0.6134 -0.00000 366 1.1715 0.00000 367 1.2932 0.00000 368 1.3005 0.00000 369 1.3899 0.00000 370 1.4723 0.00000 371 1.5703 0.00000 372 1.5981 0.00000 373 1.6673 0.00000 374 1.6709 0.00000 375 1.7835 0.00000 376 1.8263 0.00000 377 1.9877 0.00000 378 2.0116 0.00000 379 2.1677 0.00000 380 2.1927 0.00000 381 2.6216 0.00000 382 2.6431 0.00000 383 2.6832 0.00000 384 2.7175 0.00000 385 2.8783 0.00000 386 2.9536 0.00000 387 3.2096 0.00000 388 3.2134 0.00000 389 3.2301 0.00000 390 3.2634 0.00000 391 3.6183 0.00000 392 3.6856 0.00000 393 3.8271 0.00000 394 3.8552 0.00000 395 3.9167 0.00000 396 3.9845 0.00000 397 4.0068 0.00000 398 4.1248 0.00000 399 4.1505 0.00000 400 4.3446 0.00000 401 4.8556 0.00000 402 4.9388 0.00000 403 4.9487 0.00000 404 5.0320 0.00000 405 5.1228 0.00000 406 5.1437 0.00000 407 5.2602 0.00000 408 5.3255 0.00000 409 5.3576 0.00000 410 5.3886 0.00000 411 5.4227 0.00000 412 5.5172 0.00000 413 5.6271 0.00000 414 5.6512 0.00000 415 5.6617 0.00000 416 5.8064 0.00000 417 5.8291 0.00000 418 5.8434 0.00000 419 5.8644 0.00000 420 5.8722 0.00000 421 5.8851 0.00000 422 5.8978 0.00000 423 5.9137 0.00000 424 5.9646 0.00000 425 5.9876 0.00000 426 6.0358 0.00000 427 6.2203 0.00000 428 6.2686 0.00000 429 6.3499 0.00000 430 6.4288 0.00000 431 6.4844 0.00000 432 6.5385 0.00000 433 6.6027 0.00000 434 6.6330 0.00000 435 6.6431 0.00000 436 6.6705 0.00000 437 6.6938 0.00000 438 6.7318 0.00000 439 6.7706 0.00000 440 6.8232 0.00000 441 6.8454 0.00000 442 6.9136 0.00000 443 6.9615 0.00000 444 7.0011 0.00000 445 7.0859 0.00000 446 7.1421 0.00000 447 7.2258 0.00000 448 7.2905 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3087 1.00000 2 -21.4393 1.00000 3 -20.9468 1.00000 4 -20.5626 1.00000 5 -12.3652 1.00000 6 -9.7885 1.00000 7 -9.6712 1.00000 8 -9.2040 1.00000 9 -8.9939 1.00000 10 -8.3872 1.00000 11 -8.3805 1.00000 12 -8.3221 1.00000 13 -7.6911 1.00000 14 -7.4961 1.00000 15 -7.4926 1.00000 16 -7.3702 1.00000 17 -7.3473 1.00000 18 -7.2013 1.00000 19 -7.1662 1.00000 20 -7.1587 1.00000 21 -7.1530 1.00000 22 -7.1184 1.00000 23 -6.9820 1.00000 24 -6.9773 1.00000 25 -6.9288 1.00000 26 -6.9067 1.00000 27 -6.8200 1.00000 28 -6.8172 1.00000 29 -6.7818 1.00000 30 -6.7535 1.00000 31 -6.7514 1.00000 32 -6.6677 1.00000 33 -6.6450 1.00000 34 -6.6236 1.00000 35 -6.5433 1.00000 36 -6.5372 1.00000 37 -6.5307 1.00000 38 -6.4382 1.00000 39 -6.4259 1.00000 40 -6.4166 1.00000 41 -6.3988 1.00000 42 -6.3889 1.00000 43 -6.3454 1.00000 44 -6.2789 1.00000 45 -6.2733 1.00000 46 -6.2609 1.00000 47 -6.2271 1.00000 48 -6.1747 1.00000 49 -6.1497 1.00000 50 -6.1078 1.00000 51 -6.1053 1.00000 52 -6.0797 1.00000 53 -6.0708 1.00000 54 -6.0563 1.00000 55 -6.0417 1.00000 56 -6.0350 1.00000 57 -6.0268 1.00000 58 -6.0153 1.00000 59 -6.0120 1.00000 60 -6.0043 1.00000 61 -5.9999 1.00000 62 -5.9983 1.00000 63 -5.9581 1.00000 64 -5.9200 1.00000 65 -5.8963 1.00000 66 -5.8465 1.00000 67 -5.8386 1.00000 68 -5.7842 1.00000 69 -5.7548 1.00000 70 -5.7388 1.00000 71 -5.6785 1.00000 72 -5.6670 1.00000 73 -5.6582 1.00000 74 -5.6527 1.00000 75 -5.6059 1.00000 76 -5.5873 1.00000 77 -5.5840 1.00000 78 -5.4681 1.00000 79 -5.4567 1.00000 80 -5.3517 1.00000 81 -5.3442 1.00000 82 -5.2902 1.00000 83 -5.2839 1.00000 84 -5.2489 1.00000 85 -5.2363 1.00000 86 -5.2126 1.00000 87 -5.1404 1.00000 88 -5.1366 1.00000 89 -5.1145 1.00000 90 -5.1082 1.00000 91 -5.0740 1.00000 92 -5.0684 1.00000 93 -5.0523 1.00000 94 -5.0389 1.00000 95 -5.0045 1.00000 96 -4.9536 1.00000 97 -4.9428 1.00000 98 -4.9149 1.00000 99 -4.8850 1.00000 100 -4.8596 1.00000 101 -4.8417 1.00000 102 -4.8386 1.00000 103 -4.8169 1.00000 104 -4.8032 1.00000 105 -4.7950 1.00000 106 -4.7676 1.00000 107 -4.7627 1.00000 108 -4.6918 1.00000 109 -4.6833 1.00000 110 -4.6548 1.00000 111 -4.6485 1.00000 112 -4.6204 1.00000 113 -4.6085 1.00000 114 -4.5745 1.00000 115 -4.5652 1.00000 116 -4.5339 1.00000 117 -4.4551 1.00000 118 -4.4301 1.00000 119 -4.4198 1.00000 120 -4.3941 1.00000 121 -4.3894 1.00000 122 -4.3351 1.00000 123 -4.3144 1.00000 124 -4.2798 1.00000 125 -4.2351 1.00000 126 -4.2283 1.00000 127 -4.2254 1.00000 128 -4.2131 1.00000 129 -4.1901 1.00000 130 -4.1505 1.00000 131 -4.1345 1.00000 132 -4.1180 1.00000 133 -4.1150 1.00000 134 -4.1080 1.00000 135 -4.0919 1.00000 136 -4.0687 1.00000 137 -4.0499 1.00000 138 -4.0411 1.00000 139 -4.0182 1.00000 140 -4.0050 1.00000 141 -3.9929 1.00000 142 -3.9822 1.00000 143 -3.9527 1.00000 144 -3.9372 1.00000 145 -3.9126 1.00000 146 -3.8401 1.00000 147 -3.8342 1.00000 148 -3.8189 1.00000 149 -3.8148 1.00000 150 -3.8095 1.00000 151 -3.8007 1.00000 152 -3.7905 1.00000 153 -3.7733 1.00000 154 -3.7401 1.00000 155 -3.7294 1.00000 156 -3.7133 1.00000 157 -3.6906 1.00000 158 -3.6830 1.00000 159 -3.6615 1.00000 160 -3.6484 1.00000 161 -3.6197 1.00000 162 -3.6105 1.00000 163 -3.6057 1.00000 164 -3.5981 1.00000 165 -3.5923 1.00000 166 -3.5821 1.00000 167 -3.5551 1.00000 168 -3.5477 1.00000 169 -3.5395 1.00000 170 -3.4962 1.00000 171 -3.4865 1.00000 172 -3.4782 1.00000 173 -3.4581 1.00000 174 -3.4517 1.00000 175 -3.4454 1.00000 176 -3.4296 1.00000 177 -3.4190 1.00000 178 -3.4088 1.00000 179 -3.4063 1.00000 180 -3.3975 1.00000 181 -3.3772 1.00000 182 -3.3458 1.00000 183 -3.3297 1.00000 184 -3.3174 1.00000 185 -3.3007 1.00000 186 -3.2950 1.00000 187 -3.2868 1.00000 188 -3.2732 1.00000 189 -3.2628 1.00000 190 -3.2571 1.00000 191 -3.2515 1.00000 192 -3.2484 1.00000 193 -3.2440 1.00000 194 -3.2241 1.00000 195 -3.2165 1.00000 196 -3.2099 1.00000 197 -3.1950 1.00000 198 -3.1675 1.00000 199 -3.1418 1.00000 200 -3.0633 1.00000 201 -3.0411 1.00000 202 -3.0243 1.00000 203 -2.9699 1.00000 204 -2.9565 1.00000 205 -2.9534 1.00000 206 -2.9348 1.00000 207 -2.9242 1.00000 208 -2.8999 1.00000 209 -2.8379 1.00000 210 -2.8305 1.00000 211 -2.8237 1.00000 212 -2.8147 1.00000 213 -2.7967 1.00000 214 -2.6953 1.00000 215 -2.6665 1.00000 216 -2.6634 1.00000 217 -2.6547 1.00000 218 -2.6457 1.00000 219 -2.6379 1.00000 220 -2.6040 1.00000 221 -2.5098 1.00000 222 -2.4959 1.00000 223 -2.4913 1.00000 224 -2.4849 1.00000 225 -2.4814 1.00000 226 -2.4776 1.00000 227 -2.4733 1.00000 228 -2.4651 1.00000 229 -2.4603 1.00000 230 -2.4484 1.00000 231 -2.4300 1.00000 232 -2.4106 1.00000 233 -2.3993 1.00000 234 -2.3825 1.00000 235 -2.3724 1.00000 236 -2.3607 1.00000 237 -2.2841 1.00000 238 -2.2797 1.00000 239 -2.2709 1.00000 240 -2.2680 1.00000 241 -2.2382 1.00000 242 -2.2201 1.00000 243 -2.2061 1.00000 244 -2.1478 1.00000 245 -2.1010 1.00000 246 -2.0866 1.00000 247 -2.0647 1.00000 248 -2.0443 1.00000 249 -2.0337 1.00000 250 -2.0094 1.00000 251 -2.0031 1.00000 252 -1.9423 1.00000 253 -1.9195 1.00000 254 -1.9071 1.00000 255 -1.8854 1.00000 256 -1.8628 1.00000 257 -1.8208 1.00000 258 -1.8123 1.00000 259 -1.7221 1.00000 260 -1.7121 1.00000 261 -1.7055 1.00000 262 -1.6891 1.00000 263 -1.6793 1.00000 264 -1.6719 1.00000 265 -1.6632 1.00000 266 -1.6227 1.00000 267 -1.5854 1.00000 268 -1.5397 1.00000 269 -1.5138 1.00000 270 -1.5037 1.00000 271 -1.5008 1.00000 272 -1.4952 1.00000 273 -1.4775 1.00000 274 -1.4564 1.00000 275 -1.4419 1.00000 276 -1.4262 1.00000 277 -1.4209 1.00000 278 -1.4172 1.00000 279 -1.4117 1.00000 280 -1.3985 1.00000 281 -1.3818 1.00000 282 -1.3773 1.00000 283 -1.3593 1.00000 284 -1.3403 1.00000 285 -1.3176 1.00000 286 -1.2973 1.00000 287 -1.2866 1.00000 288 -1.2679 1.00000 289 -1.2540 1.00000 290 -1.2160 1.00000 291 -1.2104 1.00000 292 -1.1697 1.00000 293 -1.1552 1.00000 294 -1.1498 1.00000 295 -1.1417 1.00000 296 -1.1365 1.00000 297 -1.0984 1.00000 298 -0.9925 1.00000 299 -0.9837 1.00000 300 -0.9485 1.00000 301 -0.9413 1.00000 302 -0.9289 1.00000 303 -0.9239 1.00000 304 -0.8780 1.00000 305 -0.8756 1.00000 306 -0.8572 1.00000 307 -0.8193 1.00000 308 -0.8101 1.00000 309 -0.7963 1.00000 310 -0.7634 1.00000 311 -0.7480 1.00000 312 -0.7449 1.00000 313 -0.7233 1.00000 314 -0.6936 1.00000 315 -0.6818 1.00000 316 -0.6776 1.00000 317 -0.6387 1.00000 318 -0.6286 1.00000 319 -0.6247 1.00000 320 -0.6065 1.00000 321 -0.5676 1.00000 322 -0.5576 1.00000 323 -0.5319 1.00000 324 -0.5193 1.00000 325 -0.5041 1.00000 326 -0.4986 1.00000 327 -0.4958 1.00000 328 -0.4846 1.00001 329 -0.4769 1.00003 330 -0.4516 1.00043 331 -0.4423 1.00103 332 -0.4395 1.00133 333 -0.4333 1.00224 334 -0.4306 1.00279 335 -0.4195 1.00633 336 -0.3903 1.02825 337 -0.3327 0.76593 338 -0.3119 0.43083 339 -0.3046 0.31297 340 -0.2959 0.18876 341 -0.2501 -0.03428 342 -0.2435 -0.02980 343 -0.2395 -0.02627 344 -0.2346 -0.02179 345 -0.2330 -0.02033 346 -0.2301 -0.01780 347 -0.2015 -0.00280 348 -0.1993 -0.00236 349 -0.0814 -0.00000 350 -0.0427 -0.00000 351 -0.0349 -0.00000 352 -0.0109 -0.00000 353 -0.0052 -0.00000 354 0.0204 -0.00000 355 0.0256 -0.00000 356 0.0344 -0.00000 357 0.2366 -0.00000 358 0.3420 -0.00000 359 0.3604 -0.00000 360 0.3613 -0.00000 361 0.4524 -0.00000 362 0.4989 -0.00000 363 0.5374 -0.00000 364 0.5551 -0.00000 365 0.6245 -0.00000 366 1.1730 0.00000 367 1.2933 0.00000 368 1.3023 0.00000 369 1.3927 0.00000 370 1.4618 0.00000 371 1.5597 0.00000 372 1.6150 0.00000 373 1.6673 0.00000 374 1.6700 0.00000 375 1.7645 0.00000 376 1.8442 0.00000 377 1.9922 0.00000 378 2.0016 0.00000 379 2.1691 0.00000 380 2.1867 0.00000 381 2.6158 0.00000 382 2.6486 0.00000 383 2.6829 0.00000 384 2.7056 0.00000 385 2.8933 0.00000 386 2.9559 0.00000 387 3.1980 0.00000 388 3.2145 0.00000 389 3.2194 0.00000 390 3.2804 0.00000 391 3.6284 0.00000 392 3.6653 0.00000 393 3.8325 0.00000 394 3.8552 0.00000 395 3.9065 0.00000 396 3.9788 0.00000 397 4.0172 0.00000 398 4.1273 0.00000 399 4.1607 0.00000 400 4.3421 0.00000 401 4.8648 0.00000 402 4.9394 0.00000 403 4.9525 0.00000 404 5.0093 0.00000 405 5.1187 0.00000 406 5.1708 0.00000 407 5.2558 0.00000 408 5.3459 0.00000 409 5.3550 0.00000 410 5.3682 0.00000 411 5.4100 0.00000 412 5.5102 0.00000 413 5.6132 0.00000 414 5.6314 0.00000 415 5.6908 0.00000 416 5.7761 0.00000 417 5.8201 0.00000 418 5.8389 0.00000 419 5.8587 0.00000 420 5.8817 0.00000 421 5.8869 0.00000 422 5.9011 0.00000 423 5.9236 0.00000 424 5.9724 0.00000 425 5.9996 0.00000 426 6.0756 0.00000 427 6.1925 0.00000 428 6.2601 0.00000 429 6.3901 0.00000 430 6.4007 0.00000 431 6.4623 0.00000 432 6.5268 0.00000 433 6.5704 0.00000 434 6.6218 0.00000 435 6.6590 0.00000 436 6.6817 0.00000 437 6.7028 0.00000 438 6.7295 0.00000 439 6.7630 0.00000 440 6.8206 0.00000 441 6.8623 0.00000 442 6.8997 0.00000 443 6.9693 0.00000 444 6.9978 0.00000 445 7.0540 0.00000 446 7.1017 0.00000 447 7.1599 0.00000 448 7.2308 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3088 1.00000 2 -21.4393 1.00000 3 -20.9467 1.00000 4 -20.5626 1.00000 5 -12.3653 1.00000 6 -9.7893 1.00000 7 -9.6709 1.00000 8 -9.2050 1.00000 9 -8.9928 1.00000 10 -8.3839 1.00000 11 -8.3832 1.00000 12 -8.3220 1.00000 13 -7.6908 1.00000 14 -7.4949 1.00000 15 -7.4919 1.00000 16 -7.3698 1.00000 17 -7.3458 1.00000 18 -7.2087 1.00000 19 -7.1642 1.00000 20 -7.1596 1.00000 21 -7.1588 1.00000 22 -7.1154 1.00000 23 -6.9838 1.00000 24 -6.9740 1.00000 25 -6.9301 1.00000 26 -6.9097 1.00000 27 -6.8195 1.00000 28 -6.8183 1.00000 29 -6.7793 1.00000 30 -6.7514 1.00000 31 -6.7506 1.00000 32 -6.6634 1.00000 33 -6.6482 1.00000 34 -6.6251 1.00000 35 -6.5476 1.00000 36 -6.5358 1.00000 37 -6.5304 1.00000 38 -6.4396 1.00000 39 -6.4224 1.00000 40 -6.4176 1.00000 41 -6.3996 1.00000 42 -6.3926 1.00000 43 -6.3478 1.00000 44 -6.2817 1.00000 45 -6.2747 1.00000 46 -6.2608 1.00000 47 -6.2225 1.00000 48 -6.1737 1.00000 49 -6.1458 1.00000 50 -6.1036 1.00000 51 -6.1003 1.00000 52 -6.0776 1.00000 53 -6.0698 1.00000 54 -6.0580 1.00000 55 -6.0410 1.00000 56 -6.0316 1.00000 57 -6.0243 1.00000 58 -6.0157 1.00000 59 -6.0135 1.00000 60 -6.0050 1.00000 61 -5.9990 1.00000 62 -5.9960 1.00000 63 -5.9549 1.00000 64 -5.9215 1.00000 65 -5.8937 1.00000 66 -5.8458 1.00000 67 -5.8396 1.00000 68 -5.7857 1.00000 69 -5.7548 1.00000 70 -5.7444 1.00000 71 -5.6798 1.00000 72 -5.6676 1.00000 73 -5.6576 1.00000 74 -5.6532 1.00000 75 -5.6020 1.00000 76 -5.5920 1.00000 77 -5.5812 1.00000 78 -5.4652 1.00000 79 -5.4526 1.00000 80 -5.3542 1.00000 81 -5.3437 1.00000 82 -5.2928 1.00000 83 -5.2863 1.00000 84 -5.2417 1.00000 85 -5.2364 1.00000 86 -5.2195 1.00000 87 -5.1416 1.00000 88 -5.1299 1.00000 89 -5.1164 1.00000 90 -5.1121 1.00000 91 -5.0770 1.00000 92 -5.0710 1.00000 93 -5.0414 1.00000 94 -5.0373 1.00000 95 -5.0209 1.00000 96 -4.9511 1.00000 97 -4.9445 1.00000 98 -4.9080 1.00000 99 -4.8825 1.00000 100 -4.8731 1.00000 101 -4.8383 1.00000 102 -4.8317 1.00000 103 -4.8102 1.00000 104 -4.8033 1.00000 105 -4.8009 1.00000 106 -4.7768 1.00000 107 -4.7624 1.00000 108 -4.6875 1.00000 109 -4.6850 1.00000 110 -4.6632 1.00000 111 -4.6527 1.00000 112 -4.6185 1.00000 113 -4.6093 1.00000 114 -4.5714 1.00000 115 -4.5679 1.00000 116 -4.5292 1.00000 117 -4.4589 1.00000 118 -4.4315 1.00000 119 -4.4292 1.00000 120 -4.3936 1.00000 121 -4.3813 1.00000 122 -4.3275 1.00000 123 -4.3015 1.00000 124 -4.2677 1.00000 125 -4.2420 1.00000 126 -4.2245 1.00000 127 -4.2149 1.00000 128 -4.1985 1.00000 129 -4.1938 1.00000 130 -4.1728 1.00000 131 -4.1195 1.00000 132 -4.1174 1.00000 133 -4.1137 1.00000 134 -4.1051 1.00000 135 -4.0811 1.00000 136 -4.0592 1.00000 137 -4.0503 1.00000 138 -4.0406 1.00000 139 -4.0297 1.00000 140 -4.0139 1.00000 141 -4.0023 1.00000 142 -3.9781 1.00000 143 -3.9475 1.00000 144 -3.9388 1.00000 145 -3.9055 1.00000 146 -3.8396 1.00000 147 -3.8308 1.00000 148 -3.8235 1.00000 149 -3.8123 1.00000 150 -3.8087 1.00000 151 -3.8004 1.00000 152 -3.7905 1.00000 153 -3.7759 1.00000 154 -3.7330 1.00000 155 -3.7286 1.00000 156 -3.7141 1.00000 157 -3.6977 1.00000 158 -3.6917 1.00000 159 -3.6608 1.00000 160 -3.6536 1.00000 161 -3.6254 1.00000 162 -3.6196 1.00000 163 -3.6093 1.00000 164 -3.6052 1.00000 165 -3.6007 1.00000 166 -3.5833 1.00000 167 -3.5760 1.00000 168 -3.5680 1.00000 169 -3.5496 1.00000 170 -3.5000 1.00000 171 -3.4900 1.00000 172 -3.4801 1.00000 173 -3.4727 1.00000 174 -3.4583 1.00000 175 -3.4509 1.00000 176 -3.4416 1.00000 177 -3.4326 1.00000 178 -3.4132 1.00000 179 -3.4091 1.00000 180 -3.4011 1.00000 181 -3.3652 1.00000 182 -3.3405 1.00000 183 -3.3300 1.00000 184 -3.3217 1.00000 185 -3.3005 1.00000 186 -3.2866 1.00000 187 -3.2844 1.00000 188 -3.2732 1.00000 189 -3.2523 1.00000 190 -3.2490 1.00000 191 -3.2408 1.00000 192 -3.2271 1.00000 193 -3.2229 1.00000 194 -3.2182 1.00000 195 -3.2148 1.00000 196 -3.2077 1.00000 197 -3.1897 1.00000 198 -3.1575 1.00000 199 -3.1395 1.00000 200 -3.0553 1.00000 201 -3.0481 1.00000 202 -3.0317 1.00000 203 -2.9649 1.00000 204 -2.9612 1.00000 205 -2.9513 1.00000 206 -2.9351 1.00000 207 -2.9306 1.00000 208 -2.8930 1.00000 209 -2.8382 1.00000 210 -2.8324 1.00000 211 -2.8257 1.00000 212 -2.8193 1.00000 213 -2.7960 1.00000 214 -2.6984 1.00000 215 -2.6726 1.00000 216 -2.6591 1.00000 217 -2.6542 1.00000 218 -2.6488 1.00000 219 -2.6261 1.00000 220 -2.6090 1.00000 221 -2.5078 1.00000 222 -2.4964 1.00000 223 -2.4923 1.00000 224 -2.4855 1.00000 225 -2.4830 1.00000 226 -2.4777 1.00000 227 -2.4740 1.00000 228 -2.4628 1.00000 229 -2.4564 1.00000 230 -2.4536 1.00000 231 -2.4305 1.00000 232 -2.4137 1.00000 233 -2.3900 1.00000 234 -2.3746 1.00000 235 -2.3705 1.00000 236 -2.3589 1.00000 237 -2.2902 1.00000 238 -2.2806 1.00000 239 -2.2757 1.00000 240 -2.2701 1.00000 241 -2.2284 1.00000 242 -2.2183 1.00000 243 -2.2013 1.00000 244 -2.1473 1.00000 245 -2.1070 1.00000 246 -2.0845 1.00000 247 -2.0662 1.00000 248 -2.0294 1.00000 249 -2.0275 1.00000 250 -2.0184 1.00000 251 -1.9971 1.00000 252 -1.9431 1.00000 253 -1.9197 1.00000 254 -1.9139 1.00000 255 -1.8797 1.00000 256 -1.8610 1.00000 257 -1.8165 1.00000 258 -1.8131 1.00000 259 -1.7281 1.00000 260 -1.7196 1.00000 261 -1.7125 1.00000 262 -1.6923 1.00000 263 -1.6820 1.00000 264 -1.6695 1.00000 265 -1.6575 1.00000 266 -1.6230 1.00000 267 -1.5810 1.00000 268 -1.5286 1.00000 269 -1.5148 1.00000 270 -1.5091 1.00000 271 -1.5032 1.00000 272 -1.4969 1.00000 273 -1.4912 1.00000 274 -1.4553 1.00000 275 -1.4467 1.00000 276 -1.4297 1.00000 277 -1.4213 1.00000 278 -1.4172 1.00000 279 -1.4115 1.00000 280 -1.4037 1.00000 281 -1.3856 1.00000 282 -1.3679 1.00000 283 -1.3638 1.00000 284 -1.3315 1.00000 285 -1.3149 1.00000 286 -1.2965 1.00000 287 -1.2850 1.00000 288 -1.2687 1.00000 289 -1.2378 1.00000 290 -1.2154 1.00000 291 -1.2065 1.00000 292 -1.1683 1.00000 293 -1.1553 1.00000 294 -1.1476 1.00000 295 -1.1446 1.00000 296 -1.1351 1.00000 297 -1.1132 1.00000 298 -0.9893 1.00000 299 -0.9834 1.00000 300 -0.9561 1.00000 301 -0.9412 1.00000 302 -0.9299 1.00000 303 -0.9273 1.00000 304 -0.8862 1.00000 305 -0.8789 1.00000 306 -0.8577 1.00000 307 -0.8208 1.00000 308 -0.8108 1.00000 309 -0.7927 1.00000 310 -0.7666 1.00000 311 -0.7473 1.00000 312 -0.7444 1.00000 313 -0.7210 1.00000 314 -0.6944 1.00000 315 -0.6818 1.00000 316 -0.6752 1.00000 317 -0.6356 1.00000 318 -0.6283 1.00000 319 -0.6209 1.00000 320 -0.6120 1.00000 321 -0.5682 1.00000 322 -0.5565 1.00000 323 -0.5281 1.00000 324 -0.5266 1.00000 325 -0.5069 1.00000 326 -0.5027 1.00000 327 -0.4981 1.00000 328 -0.4840 1.00001 329 -0.4790 1.00002 330 -0.4490 1.00055 331 -0.4456 1.00076 332 -0.4360 1.00179 333 -0.4327 1.00236 334 -0.4188 1.00667 335 -0.4146 1.00875 336 -0.3754 1.03523 337 -0.3187 0.54524 338 -0.3053 0.32274 339 -0.2952 0.17916 340 -0.2931 0.15389 341 -0.2471 -0.03257 342 -0.2430 -0.02941 343 -0.2335 -0.02077 344 -0.2327 -0.02001 345 -0.2288 -0.01670 346 -0.2246 -0.01335 347 -0.2016 -0.00282 348 -0.1993 -0.00236 349 -0.0699 -0.00000 350 -0.0486 -0.00000 351 -0.0414 -0.00000 352 -0.0172 -0.00000 353 -0.0100 -0.00000 354 0.0136 -0.00000 355 0.0209 -0.00000 356 0.0327 -0.00000 357 0.2309 -0.00000 358 0.3437 -0.00000 359 0.3582 -0.00000 360 0.3616 -0.00000 361 0.4474 -0.00000 362 0.4974 -0.00000 363 0.5371 -0.00000 364 0.5518 -0.00000 365 0.6212 -0.00000 366 1.1664 0.00000 367 1.2959 0.00000 368 1.3066 0.00000 369 1.3814 0.00000 370 1.4529 0.00000 371 1.5608 0.00000 372 1.6191 0.00000 373 1.6664 0.00000 374 1.6711 0.00000 375 1.7758 0.00000 376 1.8505 0.00000 377 1.9904 0.00000 378 1.9983 0.00000 379 2.1720 0.00000 380 2.1826 0.00000 381 2.6092 0.00000 382 2.6613 0.00000 383 2.6789 0.00000 384 2.7089 0.00000 385 2.8684 0.00000 386 2.9453 0.00000 387 3.2111 0.00000 388 3.2162 0.00000 389 3.2397 0.00000 390 3.2637 0.00000 391 3.5838 0.00000 392 3.7068 0.00000 393 3.8354 0.00000 394 3.8821 0.00000 395 3.9073 0.00000 396 3.9878 0.00000 397 4.0006 0.00000 398 4.0719 0.00000 399 4.1737 0.00000 400 4.2970 0.00000 401 4.8831 0.00000 402 4.9451 0.00000 403 4.9515 0.00000 404 5.0314 0.00000 405 5.1131 0.00000 406 5.1766 0.00000 407 5.2861 0.00000 408 5.3309 0.00000 409 5.3535 0.00000 410 5.3678 0.00000 411 5.4215 0.00000 412 5.5089 0.00000 413 5.6271 0.00000 414 5.6575 0.00000 415 5.7091 0.00000 416 5.7590 0.00000 417 5.8165 0.00000 418 5.8507 0.00000 419 5.8642 0.00000 420 5.8810 0.00000 421 5.8843 0.00000 422 5.8994 0.00000 423 5.9219 0.00000 424 5.9469 0.00000 425 6.0061 0.00000 426 6.0438 0.00000 427 6.1534 0.00000 428 6.2420 0.00000 429 6.3855 0.00000 430 6.4374 0.00000 431 6.4613 0.00000 432 6.5143 0.00000 433 6.5993 0.00000 434 6.6318 0.00000 435 6.6653 0.00000 436 6.6735 0.00000 437 6.7140 0.00000 438 6.7290 0.00000 439 6.7610 0.00000 440 6.8206 0.00000 441 6.8356 0.00000 442 6.8760 0.00000 443 6.9414 0.00000 444 6.9728 0.00000 445 7.0321 0.00000 446 7.1291 0.00000 447 7.2046 0.00000 448 7.2713 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3088 1.00000 2 -21.4394 1.00000 3 -20.9468 1.00000 4 -20.5626 1.00000 5 -12.3653 1.00000 6 -9.7866 1.00000 7 -9.2253 1.00000 8 -9.2199 1.00000 9 -9.2030 1.00000 10 -9.1822 1.00000 11 -7.9063 1.00000 12 -7.8712 1.00000 13 -7.8615 1.00000 14 -7.5140 1.00000 15 -7.5098 1.00000 16 -7.5082 1.00000 17 -7.2948 1.00000 18 -7.0628 1.00000 19 -7.0400 1.00000 20 -7.0382 1.00000 21 -7.0349 1.00000 22 -7.0298 1.00000 23 -7.0269 1.00000 24 -6.9738 1.00000 25 -6.7756 1.00000 26 -6.7581 1.00000 27 -6.7462 1.00000 28 -6.7337 1.00000 29 -6.7284 1.00000 30 -6.7248 1.00000 31 -6.6790 1.00000 32 -6.6767 1.00000 33 -6.6745 1.00000 34 -6.6701 1.00000 35 -6.6675 1.00000 36 -6.6636 1.00000 37 -6.5595 1.00000 38 -6.5331 1.00000 39 -6.5255 1.00000 40 -6.5218 1.00000 41 -6.5190 1.00000 42 -6.5184 1.00000 43 -6.4777 1.00000 44 -6.4736 1.00000 45 -6.4671 1.00000 46 -6.2915 1.00000 47 -6.2347 1.00000 48 -6.2286 1.00000 49 -6.2246 1.00000 50 -6.2214 1.00000 51 -6.2193 1.00000 52 -6.1962 1.00000 53 -6.1063 1.00000 54 -6.1003 1.00000 55 -6.0956 1.00000 56 -6.0390 1.00000 57 -6.0324 1.00000 58 -6.0286 1.00000 59 -6.0269 1.00000 60 -6.0246 1.00000 61 -5.9697 1.00000 62 -5.7546 1.00000 63 -5.7497 1.00000 64 -5.7439 1.00000 65 -5.7297 1.00000 66 -5.7266 1.00000 67 -5.7244 1.00000 68 -5.7233 1.00000 69 -5.7159 1.00000 70 -5.7111 1.00000 71 -5.6934 1.00000 72 -5.6845 1.00000 73 -5.6798 1.00000 74 -5.6161 1.00000 75 -5.5953 1.00000 76 -5.5847 1.00000 77 -5.5808 1.00000 78 -5.5779 1.00000 79 -5.5762 1.00000 80 -5.5543 1.00000 81 -5.4605 1.00000 82 -5.4558 1.00000 83 -5.4396 1.00000 84 -5.2499 1.00000 85 -5.2375 1.00000 86 -5.2339 1.00000 87 -5.1407 1.00000 88 -5.1139 1.00000 89 -5.1085 1.00000 90 -5.1055 1.00000 91 -5.1032 1.00000 92 -5.0982 1.00000 93 -5.0897 1.00000 94 -5.0857 1.00000 95 -5.0811 1.00000 96 -5.0640 1.00000 97 -5.0586 1.00000 98 -4.9639 1.00000 99 -4.9608 1.00000 100 -4.9581 1.00000 101 -4.8909 1.00000 102 -4.8571 1.00000 103 -4.7761 1.00000 104 -4.7709 1.00000 105 -4.7640 1.00000 106 -4.7566 1.00000 107 -4.7550 1.00000 108 -4.7441 1.00000 109 -4.7305 1.00000 110 -4.6274 1.00000 111 -4.6129 1.00000 112 -4.6088 1.00000 113 -4.5012 1.00000 114 -4.4892 1.00000 115 -4.4834 1.00000 116 -4.4218 1.00000 117 -4.3924 1.00000 118 -4.3899 1.00000 119 -4.3858 1.00000 120 -4.3789 1.00000 121 -4.3763 1.00000 122 -4.3744 1.00000 123 -4.3695 1.00000 124 -4.3670 1.00000 125 -4.3625 1.00000 126 -4.3590 1.00000 127 -4.3367 1.00000 128 -4.2402 1.00000 129 -4.1009 1.00000 130 -4.0904 1.00000 131 -4.0846 1.00000 132 -4.0630 1.00000 133 -4.0562 1.00000 134 -4.0510 1.00000 135 -4.0489 1.00000 136 -4.0336 1.00000 137 -4.0121 1.00000 138 -4.0006 1.00000 139 -3.9822 1.00000 140 -3.9277 1.00000 141 -3.9218 1.00000 142 -3.9051 1.00000 143 -3.9024 1.00000 144 -3.9005 1.00000 145 -3.8911 1.00000 146 -3.8381 1.00000 147 -3.8163 1.00000 148 -3.8111 1.00000 149 -3.8091 1.00000 150 -3.8047 1.00000 151 -3.8007 1.00000 152 -3.7984 1.00000 153 -3.7892 1.00000 154 -3.7778 1.00000 155 -3.7674 1.00000 156 -3.7443 1.00000 157 -3.7358 1.00000 158 -3.7308 1.00000 159 -3.7209 1.00000 160 -3.7109 1.00000 161 -3.7001 1.00000 162 -3.6604 1.00000 163 -3.6583 1.00000 164 -3.6463 1.00000 165 -3.6028 1.00000 166 -3.5962 1.00000 167 -3.5759 1.00000 168 -3.5263 1.00000 169 -3.5231 1.00000 170 -3.5205 1.00000 171 -3.5125 1.00000 172 -3.5099 1.00000 173 -3.5064 1.00000 174 -3.5047 1.00000 175 -3.4996 1.00000 176 -3.4878 1.00000 177 -3.4713 1.00000 178 -3.4630 1.00000 179 -3.4559 1.00000 180 -3.4296 1.00000 181 -3.4275 1.00000 182 -3.4205 1.00000 183 -3.3790 1.00000 184 -3.3721 1.00000 185 -3.3701 1.00000 186 -3.3569 1.00000 187 -3.3442 1.00000 188 -3.3318 1.00000 189 -3.3242 1.00000 190 -3.2671 1.00000 191 -3.2641 1.00000 192 -3.2165 1.00000 193 -3.1963 1.00000 194 -3.1906 1.00000 195 -3.1893 1.00000 196 -3.1738 1.00000 197 -3.0916 1.00000 198 -3.0869 1.00000 199 -3.0727 1.00000 200 -3.0710 1.00000 201 -3.0603 1.00000 202 -3.0343 1.00000 203 -3.0097 1.00000 204 -3.0003 1.00000 205 -2.9663 1.00000 206 -2.9270 1.00000 207 -2.8972 1.00000 208 -2.8936 1.00000 209 -2.7993 1.00000 210 -2.7800 1.00000 211 -2.7769 1.00000 212 -2.6802 1.00000 213 -2.5371 1.00000 214 -2.5298 1.00000 215 -2.5107 1.00000 216 -2.4553 1.00000 217 -2.4421 1.00000 218 -2.4376 1.00000 219 -2.4347 1.00000 220 -2.4324 1.00000 221 -2.4288 1.00000 222 -2.4040 1.00000 223 -2.3971 1.00000 224 -2.3917 1.00000 225 -2.3752 1.00000 226 -2.3471 1.00000 227 -2.3414 1.00000 228 -2.3292 1.00000 229 -2.3106 1.00000 230 -2.2935 1.00000 231 -2.2867 1.00000 232 -2.2826 1.00000 233 -2.2771 1.00000 234 -2.2711 1.00000 235 -2.2627 1.00000 236 -2.2510 1.00000 237 -2.2431 1.00000 238 -2.2133 1.00000 239 -2.1719 1.00000 240 -2.1658 1.00000 241 -2.1562 1.00000 242 -2.1519 1.00000 243 -2.1381 1.00000 244 -2.1309 1.00000 245 -2.1225 1.00000 246 -2.0813 1.00000 247 -2.0321 1.00000 248 -2.0195 1.00000 249 -2.0138 1.00000 250 -2.0110 1.00000 251 -2.0062 1.00000 252 -1.9909 1.00000 253 -1.9860 1.00000 254 -1.9791 1.00000 255 -1.9676 1.00000 256 -1.9540 1.00000 257 -1.9245 1.00000 258 -1.9174 1.00000 259 -1.9131 1.00000 260 -1.8863 1.00000 261 -1.8107 1.00000 262 -1.6877 1.00000 263 -1.6697 1.00000 264 -1.5814 1.00000 265 -1.5788 1.00000 266 -1.5655 1.00000 267 -1.5486 1.00000 268 -1.5174 1.00000 269 -1.5124 1.00000 270 -1.5086 1.00000 271 -1.5043 1.00000 272 -1.5025 1.00000 273 -1.4780 1.00000 274 -1.4099 1.00000 275 -1.4012 1.00000 276 -1.3859 1.00000 277 -1.3047 1.00000 278 -1.3014 1.00000 279 -1.2972 1.00000 280 -1.2934 1.00000 281 -1.2908 1.00000 282 -1.2870 1.00000 283 -1.2739 1.00000 284 -1.2661 1.00000 285 -1.2339 1.00000 286 -1.1729 1.00000 287 -1.1574 1.00000 288 -1.1464 1.00000 289 -1.1418 1.00000 290 -1.1382 1.00000 291 -1.1336 1.00000 292 -1.1292 1.00000 293 -1.1265 1.00000 294 -1.1241 1.00000 295 -1.1219 1.00000 296 -1.1113 1.00000 297 -1.0971 1.00000 298 -1.0935 1.00000 299 -1.0887 1.00000 300 -1.0758 1.00000 301 -1.0321 1.00000 302 -1.0202 1.00000 303 -0.9868 1.00000 304 -0.9147 1.00000 305 -0.8467 1.00000 306 -0.8433 1.00000 307 -0.8372 1.00000 308 -0.8276 1.00000 309 -0.8221 1.00000 310 -0.8014 1.00000 311 -0.7268 1.00000 312 -0.7249 1.00000 313 -0.7199 1.00000 314 -0.6566 1.00000 315 -0.6511 1.00000 316 -0.6454 1.00000 317 -0.6445 1.00000 318 -0.6388 1.00000 319 -0.6232 1.00000 320 -0.6147 1.00000 321 -0.6068 1.00000 322 -0.6017 1.00000 323 -0.5556 1.00000 324 -0.5481 1.00000 325 -0.5438 1.00000 326 -0.5435 1.00000 327 -0.5359 1.00000 328 -0.5341 1.00000 329 -0.5039 1.00000 330 -0.4987 1.00000 331 -0.4934 1.00000 332 -0.4887 1.00001 333 -0.4859 1.00001 334 -0.4818 1.00001 335 -0.4789 1.00002 336 -0.4752 1.00003 337 -0.4707 1.00005 338 -0.4652 1.00010 339 -0.4637 1.00012 340 -0.4519 1.00041 341 -0.4360 1.00179 342 -0.4319 1.00250 343 -0.3444 0.90541 344 -0.2067 -0.00419 345 -0.2012 -0.00273 346 -0.1988 -0.00226 347 -0.1947 -0.00160 348 -0.1874 -0.00083 349 -0.1765 -0.00029 350 -0.1510 -0.00002 351 -0.1476 -0.00001 352 -0.1399 -0.00000 353 0.1312 -0.00000 354 0.1369 -0.00000 355 0.1462 -0.00000 356 0.1481 -0.00000 357 0.1512 -0.00000 358 0.1550 -0.00000 359 0.3609 -0.00000 360 0.3670 -0.00000 361 0.3742 -0.00000 362 0.3764 -0.00000 363 0.3805 -0.00000 364 0.3831 -0.00000 365 0.4804 -0.00000 366 0.4986 -0.00000 367 0.5440 -0.00000 368 0.8992 -0.00000 369 0.9281 -0.00000 370 1.0069 -0.00000 371 1.3796 0.00000 372 1.3924 0.00000 373 1.4179 0.00000 374 1.4280 0.00000 375 1.4436 0.00000 376 1.5388 0.00000 377 2.4103 0.00000 378 2.4797 0.00000 379 2.5194 0.00000 380 2.5743 0.00000 381 2.5981 0.00000 382 2.6767 0.00000 383 2.9802 0.00000 384 2.9877 0.00000 385 2.9966 0.00000 386 3.4378 0.00000 387 3.4562 0.00000 388 3.4699 0.00000 389 3.5608 0.00000 390 3.6524 0.00000 391 3.6940 0.00000 392 3.7117 0.00000 393 3.7319 0.00000 394 3.7708 0.00000 395 3.9145 0.00000 396 3.9275 0.00000 397 3.9663 0.00000 398 4.2420 0.00000 399 4.3291 0.00000 400 4.3453 0.00000 401 4.3815 0.00000 402 4.5927 0.00000 403 4.6367 0.00000 404 4.6411 0.00000 405 4.9183 0.00000 406 5.0134 0.00000 407 5.1249 0.00000 408 5.2723 0.00000 409 5.3160 0.00000 410 5.3947 0.00000 411 5.4772 0.00000 412 5.5143 0.00000 413 5.6744 0.00000 414 5.6966 0.00000 415 5.7099 0.00000 416 5.7408 0.00000 417 5.7723 0.00000 418 5.7939 0.00000 419 5.8952 0.00000 420 5.9233 0.00000 421 5.9546 0.00000 422 6.0522 0.00000 423 6.1187 0.00000 424 6.1880 0.00000 425 6.2411 0.00000 426 6.2821 0.00000 427 6.3098 0.00000 428 6.3450 0.00000 429 6.3728 0.00000 430 6.3893 0.00000 431 6.4043 0.00000 432 6.4584 0.00000 433 6.5382 0.00000 434 6.5418 0.00000 435 6.5757 0.00000 436 6.6426 0.00000 437 6.6954 0.00000 438 6.7820 0.00000 439 6.8445 0.00000 440 6.8954 0.00000 441 6.9019 0.00000 442 6.9714 0.00000 443 7.2110 0.00000 444 7.3408 0.00000 445 7.4171 0.00000 446 7.4802 0.00000 447 7.5081 0.00000 448 7.5711 0.00000 Fermi energy: -0.3160017935 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3088 1.00000 2 -21.4393 1.00000 3 -20.9468 1.00000 4 -20.5627 1.00000 5 -12.3653 1.00000 6 -9.9210 1.00000 7 -9.7824 1.00000 8 -9.2038 1.00000 9 -8.5619 1.00000 10 -8.0908 1.00000 11 -8.0805 1.00000 12 -8.0800 1.00000 13 -8.0742 1.00000 14 -8.0711 1.00000 15 -8.0680 1.00000 16 -7.5031 1.00000 17 -7.3934 1.00000 18 -7.2673 1.00000 19 -7.1569 1.00000 20 -7.1483 1.00000 21 -7.1444 1.00000 22 -7.0771 1.00000 23 -7.0055 1.00000 24 -7.0036 1.00000 25 -7.0017 1.00000 26 -6.9904 1.00000 27 -6.9859 1.00000 28 -6.9828 1.00000 29 -6.9794 1.00000 30 -6.9645 1.00000 31 -6.8831 1.00000 32 -6.5547 1.00000 33 -6.5443 1.00000 34 -6.5407 1.00000 35 -6.4424 1.00000 36 -6.2462 1.00000 37 -6.2454 1.00000 38 -6.2422 1.00000 39 -6.2412 1.00000 40 -6.2368 1.00000 41 -6.2350 1.00000 42 -6.2315 1.00000 43 -6.2311 1.00000 44 -6.2303 1.00000 45 -6.2298 1.00000 46 -6.2266 1.00000 47 -6.2253 1.00000 48 -6.2222 1.00000 49 -6.2191 1.00000 50 -6.1589 1.00000 51 -6.1356 1.00000 52 -6.1341 1.00000 53 -6.0978 1.00000 54 -6.0796 1.00000 55 -6.0765 1.00000 56 -6.0695 1.00000 57 -6.0685 1.00000 58 -6.0666 1.00000 59 -6.0501 1.00000 60 -5.8945 1.00000 61 -5.8814 1.00000 62 -5.8785 1.00000 63 -5.8752 1.00000 64 -5.8662 1.00000 65 -5.8151 1.00000 66 -5.7555 1.00000 67 -5.7521 1.00000 68 -5.7515 1.00000 69 -5.7487 1.00000 70 -5.7454 1.00000 71 -5.7445 1.00000 72 -5.6133 1.00000 73 -5.4136 1.00000 74 -5.4041 1.00000 75 -5.4038 1.00000 76 -5.3994 1.00000 77 -5.3988 1.00000 78 -5.3885 1.00000 79 -5.3214 1.00000 80 -5.3049 1.00000 81 -5.2885 1.00000 82 -5.2642 1.00000 83 -5.2447 1.00000 84 -5.2411 1.00000 85 -5.2385 1.00000 86 -5.2330 1.00000 87 -5.2316 1.00000 88 -5.2044 1.00000 89 -5.2019 1.00000 90 -5.1999 1.00000 91 -5.1968 1.00000 92 -5.1931 1.00000 93 -5.1864 1.00000 94 -4.9170 1.00000 95 -4.8165 1.00000 96 -4.8038 1.00000 97 -4.7886 1.00000 98 -4.7841 1.00000 99 -4.7817 1.00000 100 -4.7802 1.00000 101 -4.7406 1.00000 102 -4.7384 1.00000 103 -4.7362 1.00000 104 -4.7323 1.00000 105 -4.7295 1.00000 106 -4.7277 1.00000 107 -4.7263 1.00000 108 -4.7239 1.00000 109 -4.7226 1.00000 110 -4.7207 1.00000 111 -4.7168 1.00000 112 -4.6961 1.00000 113 -4.6111 1.00000 114 -4.5995 1.00000 115 -4.5951 1.00000 116 -4.5932 1.00000 117 -4.5926 1.00000 118 -4.5864 1.00000 119 -4.3916 1.00000 120 -4.3157 1.00000 121 -4.3136 1.00000 122 -4.3058 1.00000 123 -4.3004 1.00000 124 -4.2962 1.00000 125 -4.2939 1.00000 126 -4.2916 1.00000 127 -4.2842 1.00000 128 -4.2259 1.00000 129 -4.2224 1.00000 130 -4.2095 1.00000 131 -4.1960 1.00000 132 -4.1748 1.00000 133 -4.1546 1.00000 134 -4.1469 1.00000 135 -4.1452 1.00000 136 -4.1405 1.00000 137 -4.1394 1.00000 138 -4.0792 1.00000 139 -4.0108 1.00000 140 -4.0044 1.00000 141 -4.0015 1.00000 142 -3.9999 1.00000 143 -3.9945 1.00000 144 -3.9863 1.00000 145 -3.9816 1.00000 146 -3.9778 1.00000 147 -3.9600 1.00000 148 -3.8696 1.00000 149 -3.8680 1.00000 150 -3.8219 1.00000 151 -3.7733 1.00000 152 -3.7714 1.00000 153 -3.7685 1.00000 154 -3.7636 1.00000 155 -3.7576 1.00000 156 -3.7429 1.00000 157 -3.6805 1.00000 158 -3.6686 1.00000 159 -3.6677 1.00000 160 -3.5303 1.00000 161 -3.5194 1.00000 162 -3.5135 1.00000 163 -3.5096 1.00000 164 -3.5081 1.00000 165 -3.5066 1.00000 166 -3.4637 1.00000 167 -3.4216 1.00000 168 -3.4159 1.00000 169 -3.4139 1.00000 170 -3.4033 1.00000 171 -3.3974 1.00000 172 -3.3890 1.00000 173 -3.3844 1.00000 174 -3.3557 1.00000 175 -3.3447 1.00000 176 -3.3408 1.00000 177 -3.3298 1.00000 178 -3.3234 1.00000 179 -3.3213 1.00000 180 -3.3176 1.00000 181 -3.3145 1.00000 182 -3.3123 1.00000 183 -3.3094 1.00000 184 -3.3080 1.00000 185 -3.3070 1.00000 186 -3.3034 1.00000 187 -3.3010 1.00000 188 -3.3002 1.00000 189 -3.2989 1.00000 190 -3.2936 1.00000 191 -3.2905 1.00000 192 -3.2884 1.00000 193 -3.2849 1.00000 194 -3.2698 1.00000 195 -3.1923 1.00000 196 -3.1807 1.00000 197 -3.1804 1.00000 198 -3.1723 1.00000 199 -3.1682 1.00000 200 -3.1561 1.00000 201 -3.1308 1.00000 202 -3.1272 1.00000 203 -3.1164 1.00000 204 -3.1092 1.00000 205 -3.1064 1.00000 206 -3.0815 1.00000 207 -3.0495 1.00000 208 -3.0275 1.00000 209 -3.0193 1.00000 210 -3.0107 1.00000 211 -3.0014 1.00000 212 -2.9972 1.00000 213 -2.9889 1.00000 214 -2.9853 1.00000 215 -2.9628 1.00000 216 -2.8301 1.00000 217 -2.6508 1.00000 218 -2.6173 1.00000 219 -2.6112 1.00000 220 -2.6077 1.00000 221 -2.6057 1.00000 222 -2.5982 1.00000 223 -2.5956 1.00000 224 -2.5498 1.00000 225 -2.5476 1.00000 226 -2.5432 1.00000 227 -2.5387 1.00000 228 -2.5361 1.00000 229 -2.5318 1.00000 230 -2.4884 1.00000 231 -2.4841 1.00000 232 -2.4771 1.00000 233 -2.4264 1.00000 234 -2.4164 1.00000 235 -2.4124 1.00000 236 -2.3452 1.00000 237 -2.3413 1.00000 238 -2.3362 1.00000 239 -2.3313 1.00000 240 -2.3260 1.00000 241 -2.3189 1.00000 242 -2.2818 1.00000 243 -2.2528 1.00000 244 -2.2471 1.00000 245 -2.2450 1.00000 246 -2.2381 1.00000 247 -2.1580 1.00000 248 -1.9762 1.00000 249 -1.9594 1.00000 250 -1.9575 1.00000 251 -1.9423 1.00000 252 -1.9397 1.00000 253 -1.9372 1.00000 254 -1.9142 1.00000 255 -1.9029 1.00000 256 -1.8837 1.00000 257 -1.8757 1.00000 258 -1.8709 1.00000 259 -1.8595 1.00000 260 -1.8575 1.00000 261 -1.8562 1.00000 262 -1.8510 1.00000 263 -1.8322 1.00000 264 -1.8306 1.00000 265 -1.8264 1.00000 266 -1.8239 1.00000 267 -1.8181 1.00000 268 -1.8083 1.00000 269 -1.6688 1.00000 270 -1.6604 1.00000 271 -1.6565 1.00000 272 -1.6495 1.00000 273 -1.6409 1.00000 274 -1.6356 1.00000 275 -1.6030 1.00000 276 -1.5897 1.00000 277 -1.5892 1.00000 278 -1.5816 1.00000 279 -1.5606 1.00000 280 -1.5449 1.00000 281 -1.5421 1.00000 282 -1.5344 1.00000 283 -1.5283 1.00000 284 -1.5172 1.00000 285 -1.5067 1.00000 286 -1.4993 1.00000 287 -1.4929 1.00000 288 -1.3893 1.00000 289 -1.3819 1.00000 290 -1.3769 1.00000 291 -1.3715 1.00000 292 -1.3676 1.00000 293 -1.3638 1.00000 294 -1.3448 1.00000 295 -1.2673 1.00000 296 -1.2613 1.00000 297 -1.2552 1.00000 298 -1.0923 1.00000 299 -1.0680 1.00000 300 -1.0517 1.00000 301 -0.8663 1.00000 302 -0.8586 1.00000 303 -0.8529 1.00000 304 -0.8494 1.00000 305 -0.8475 1.00000 306 -0.8424 1.00000 307 -0.7895 1.00000 308 -0.7849 1.00000 309 -0.7028 1.00000 310 -0.6701 1.00000 311 -0.6577 1.00000 312 -0.6513 1.00000 313 -0.6474 1.00000 314 -0.6329 1.00000 315 -0.5869 1.00000 316 -0.5382 1.00000 317 -0.5298 1.00000 318 -0.4835 1.00001 319 -0.4514 1.00044 320 -0.4469 1.00067 321 -0.4445 1.00084 322 -0.3475 0.93300 323 -0.3289 0.71002 324 -0.2888 0.10636 325 -0.2851 0.07238 326 -0.2843 0.06496 327 -0.2785 0.02405 328 -0.2767 0.01360 329 -0.2754 0.00680 330 -0.2735 -0.00191 331 -0.2687 -0.01854 332 -0.2660 -0.02520 333 -0.2613 -0.03235 334 -0.2605 -0.03311 335 -0.2469 -0.03244 336 -0.2167 -0.00837 337 -0.2160 -0.00799 338 -0.2111 -0.00574 339 -0.0817 -0.00000 340 -0.0657 -0.00000 341 -0.0455 -0.00000 342 -0.0433 -0.00000 343 -0.0361 -0.00000 344 -0.0355 -0.00000 345 -0.0333 -0.00000 346 -0.0256 -0.00000 347 -0.0203 -0.00000 348 -0.0176 -0.00000 349 -0.0132 -0.00000 350 -0.0117 -0.00000 351 -0.0074 -0.00000 352 -0.0043 -0.00000 353 0.0978 -0.00000 354 0.2585 -0.00000 355 0.2621 -0.00000 356 0.2695 -0.00000 357 0.2989 -0.00000 358 0.2995 -0.00000 359 0.3005 -0.00000 360 0.3741 -0.00000 361 0.6221 -0.00000 362 0.6382 -0.00000 363 0.6893 -0.00000 364 1.7468 0.00000 365 1.7496 0.00000 366 1.7524 0.00000 367 1.7527 0.00000 368 1.7543 0.00000 369 1.7558 0.00000 370 1.9576 0.00000 371 2.0032 0.00000 372 2.0587 0.00000 373 2.0691 0.00000 374 2.0772 0.00000 375 2.0790 0.00000 376 2.0932 0.00000 377 2.1160 0.00000 378 2.1836 0.00000 379 2.2690 0.00000 380 2.2801 0.00000 381 2.2835 0.00000 382 2.2906 0.00000 383 2.2951 0.00000 384 2.3664 0.00000 385 2.4180 0.00000 386 2.4225 0.00000 387 2.4399 0.00000 388 2.7540 0.00000 389 2.7605 0.00000 390 2.7768 0.00000 391 3.3083 0.00000 392 3.3640 0.00000 393 3.3860 0.00000 394 3.4016 0.00000 395 3.4326 0.00000 396 3.4864 0.00000 397 4.0128 0.00000 398 4.2054 0.00000 399 4.3449 0.00000 400 4.3851 0.00000 401 4.4044 0.00000 402 4.4339 0.00000 403 4.6015 0.00000 404 4.8553 0.00000 405 5.0454 0.00000 406 5.1599 0.00000 407 5.1945 0.00000 408 5.2301 0.00000 409 5.2816 0.00000 410 5.3047 0.00000 411 5.3160 0.00000 412 5.3806 0.00000 413 5.6644 0.00000 414 5.6938 0.00000 415 5.7211 0.00000 416 5.7856 0.00000 417 5.7861 0.00000 418 5.8084 0.00000 419 5.8261 0.00000 420 5.9165 0.00000 421 6.0463 0.00000 422 6.2038 0.00000 423 6.2683 0.00000 424 6.2722 0.00000 425 6.3037 0.00000 426 6.3574 0.00000 427 6.3705 0.00000 428 6.3897 0.00000 429 6.4748 0.00000 430 6.5446 0.00000 431 6.7755 0.00000 432 6.8181 0.00000 433 6.9303 0.00000 434 6.9841 0.00000 435 7.0215 0.00000 436 7.0812 0.00000 437 7.1102 0.00000 438 7.2429 0.00000 439 7.3521 0.00000 440 7.3980 0.00000 441 7.5458 0.00000 442 7.5593 0.00000 443 7.5648 0.00000 444 7.6217 0.00000 445 7.6348 0.00000 446 7.7223 0.00000 447 7.8296 0.00000 448 8.8604 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.3087 1.00000 2 -21.4393 1.00000 3 -20.9467 1.00000 4 -20.5626 1.00000 5 -12.3653 1.00000 6 -9.7889 1.00000 7 -9.6710 1.00000 8 -9.2042 1.00000 9 -8.9939 1.00000 10 -8.3857 1.00000 11 -8.3811 1.00000 12 -8.3221 1.00000 13 -7.6921 1.00000 14 -7.4958 1.00000 15 -7.4919 1.00000 16 -7.3713 1.00000 17 -7.3516 1.00000 18 -7.1975 1.00000 19 -7.1612 1.00000 20 -7.1577 1.00000 21 -7.1485 1.00000 22 -7.1225 1.00000 23 -6.9791 1.00000 24 -6.9764 1.00000 25 -6.9385 1.00000 26 -6.9135 1.00000 27 -6.8189 1.00000 28 -6.8170 1.00000 29 -6.7819 1.00000 30 -6.7529 1.00000 31 -6.7518 1.00000 32 -6.6568 1.00000 33 -6.6480 1.00000 34 -6.6300 1.00000 35 -6.5472 1.00000 36 -6.5381 1.00000 37 -6.5298 1.00000 38 -6.4438 1.00000 39 -6.4213 1.00000 40 -6.4195 1.00000 41 -6.4016 1.00000 42 -6.3894 1.00000 43 -6.3549 1.00000 44 -6.2843 1.00000 45 -6.2755 1.00000 46 -6.2523 1.00000 47 -6.2021 1.00000 48 -6.1731 1.00000 49 -6.1351 1.00000 50 -6.1068 1.00000 51 -6.1039 1.00000 52 -6.0796 1.00000 53 -6.0725 1.00000 54 -6.0588 1.00000 55 -6.0533 1.00000 56 -6.0325 1.00000 57 -6.0208 1.00000 58 -6.0159 1.00000 59 -6.0117 1.00000 60 -6.0036 1.00000 61 -6.0006 1.00000 62 -5.9987 1.00000 63 -5.9342 1.00000 64 -5.9217 1.00000 65 -5.9101 1.00000 66 -5.8490 1.00000 67 -5.8418 1.00000 68 -5.7795 1.00000 69 -5.7604 1.00000 70 -5.7396 1.00000 71 -5.6824 1.00000 72 -5.6673 1.00000 73 -5.6582 1.00000 74 -5.6534 1.00000 75 -5.6050 1.00000 76 -5.5899 1.00000 77 -5.5834 1.00000 78 -5.4675 1.00000 79 -5.4594 1.00000 80 -5.3548 1.00000 81 -5.3485 1.00000 82 -5.2941 1.00000 83 -5.2855 1.00000 84 -5.2488 1.00000 85 -5.2282 1.00000 86 -5.2179 1.00000 87 -5.1404 1.00000 88 -5.1347 1.00000 89 -5.1156 1.00000 90 -5.1109 1.00000 91 -5.0791 1.00000 92 -5.0664 1.00000 93 -5.0545 1.00000 94 -5.0344 1.00000 95 -5.0050 1.00000 96 -4.9555 1.00000 97 -4.9447 1.00000 98 -4.9126 1.00000 99 -4.8840 1.00000 100 -4.8685 1.00000 101 -4.8437 1.00000 102 -4.8365 1.00000 103 -4.8137 1.00000 104 -4.8035 1.00000 105 -4.7978 1.00000 106 -4.7676 1.00000 107 -4.7636 1.00000 108 -4.6924 1.00000 109 -4.6825 1.00000 110 -4.6539 1.00000 111 -4.6448 1.00000 112 -4.6246 1.00000 113 -4.6178 1.00000 114 -4.5728 1.00000 115 -4.5664 1.00000 116 -4.5315 1.00000 117 -4.4382 1.00000 118 -4.4292 1.00000 119 -4.4168 1.00000 120 -4.3979 1.00000 121 -4.3840 1.00000 122 -4.3497 1.00000 123 -4.3192 1.00000 124 -4.2624 1.00000 125 -4.2379 1.00000 126 -4.2279 1.00000 127 -4.2202 1.00000 128 -4.2104 1.00000 129 -4.1880 1.00000 130 -4.1595 1.00000 131 -4.1312 1.00000 132 -4.1203 1.00000 133 -4.1166 1.00000 134 -4.1067 1.00000 135 -4.0921 1.00000 136 -4.0620 1.00000 137 -4.0486 1.00000 138 -4.0400 1.00000 139 -4.0227 1.00000 140 -4.0086 1.00000 141 -3.9944 1.00000 142 -3.9841 1.00000 143 -3.9559 1.00000 144 -3.9373 1.00000 145 -3.9109 1.00000 146 -3.8412 1.00000 147 -3.8258 1.00000 148 -3.8229 1.00000 149 -3.8191 1.00000 150 -3.8107 1.00000 151 -3.8003 1.00000 152 -3.7922 1.00000 153 -3.7746 1.00000 154 -3.7388 1.00000 155 -3.7300 1.00000 156 -3.7140 1.00000 157 -3.6919 1.00000 158 -3.6827 1.00000 159 -3.6597 1.00000 160 -3.6507 1.00000 161 -3.6184 1.00000 162 -3.6138 1.00000 163 -3.6078 1.00000 164 -3.5987 1.00000 165 -3.5956 1.00000 166 -3.5845 1.00000 167 -3.5568 1.00000 168 -3.5502 1.00000 169 -3.5467 1.00000 170 -3.4948 1.00000 171 -3.4892 1.00000 172 -3.4769 1.00000 173 -3.4676 1.00000 174 -3.4519 1.00000 175 -3.4445 1.00000 176 -3.4340 1.00000 177 -3.4289 1.00000 178 -3.4124 1.00000 179 -3.4082 1.00000 180 -3.3981 1.00000 181 -3.3760 1.00000 182 -3.3412 1.00000 183 -3.3242 1.00000 184 -3.3153 1.00000 185 -3.3022 1.00000 186 -3.2879 1.00000 187 -3.2863 1.00000 188 -3.2734 1.00000 189 -3.2670 1.00000 190 -3.2524 1.00000 191 -3.2484 1.00000 192 -3.2448 1.00000 193 -3.2410 1.00000 194 -3.2183 1.00000 195 -3.2163 1.00000 196 -3.2087 1.00000 197 -3.1985 1.00000 198 -3.1518 1.00000 199 -3.1409 1.00000 200 -3.0634 1.00000 201 -3.0457 1.00000 202 -3.0162 1.00000 203 -2.9685 1.00000 204 -2.9572 1.00000 205 -2.9533 1.00000 206 -2.9371 1.00000 207 -2.9262 1.00000 208 -2.9026 1.00000 209 -2.8381 1.00000 210 -2.8309 1.00000 211 -2.8232 1.00000 212 -2.8154 1.00000 213 -2.8072 1.00000 214 -2.6837 1.00000 215 -2.6711 1.00000 216 -2.6647 1.00000 217 -2.6545 1.00000 218 -2.6528 1.00000 219 -2.6209 1.00000 220 -2.6036 1.00000 221 -2.5072 1.00000 222 -2.4936 1.00000 223 -2.4894 1.00000 224 -2.4853 1.00000 225 -2.4812 1.00000 226 -2.4770 1.00000 227 -2.4730 1.00000 228 -2.4672 1.00000 229 -2.4544 1.00000 230 -2.4485 1.00000 231 -2.4372 1.00000 232 -2.4118 1.00000 233 -2.3939 1.00000 234 -2.3846 1.00000 235 -2.3708 1.00000 236 -2.3657 1.00000 237 -2.2904 1.00000 238 -2.2795 1.00000 239 -2.2685 1.00000 240 -2.2643 1.00000 241 -2.2300 1.00000 242 -2.2208 1.00000 243 -2.2096 1.00000 244 -2.1572 1.00000 245 -2.1028 1.00000 246 -2.0870 1.00000 247 -2.0697 1.00000 248 -2.0440 1.00000 249 -2.0303 1.00000 250 -2.0082 1.00000 251 -2.0046 1.00000 252 -1.9457 1.00000 253 -1.9205 1.00000 254 -1.9017 1.00000 255 -1.8906 1.00000 256 -1.8384 1.00000 257 -1.8220 1.00000 258 -1.8155 1.00000 259 -1.7204 1.00000 260 -1.7142 1.00000 261 -1.7065 1.00000 262 -1.6910 1.00000 263 -1.6787 1.00000 264 -1.6707 1.00000 265 -1.6645 1.00000 266 -1.6225 1.00000 267 -1.5936 1.00000 268 -1.5413 1.00000 269 -1.5133 1.00000 270 -1.5102 1.00000 271 -1.5052 1.00000 272 -1.4937 1.00000 273 -1.4814 1.00000 274 -1.4537 1.00000 275 -1.4386 1.00000 276 -1.4246 1.00000 277 -1.4201 1.00000 278 -1.4179 1.00000 279 -1.4124 1.00000 280 -1.4005 1.00000 281 -1.3840 1.00000 282 -1.3739 1.00000 283 -1.3638 1.00000 284 -1.3339 1.00000 285 -1.3179 1.00000 286 -1.2966 1.00000 287 -1.2864 1.00000 288 -1.2616 1.00000 289 -1.2493 1.00000 290 -1.2154 1.00000 291 -1.2098 1.00000 292 -1.1689 1.00000 293 -1.1524 1.00000 294 -1.1502 1.00000 295 -1.1481 1.00000 296 -1.1357 1.00000 297 -1.1041 1.00000 298 -0.9897 1.00000 299 -0.9840 1.00000 300 -0.9454 1.00000 301 -0.9405 1.00000 302 -0.9304 1.00000 303 -0.9217 1.00000 304 -0.8953 1.00000 305 -0.8754 1.00000 306 -0.8575 1.00000 307 -0.8200 1.00000 308 -0.8112 1.00000 309 -0.7936 1.00000 310 -0.7568 1.00000 311 -0.7469 1.00000 312 -0.7424 1.00000 313 -0.7330 1.00000 314 -0.6947 1.00000 315 -0.6820 1.00000 316 -0.6775 1.00000 317 -0.6403 1.00000 318 -0.6302 1.00000 319 -0.6202 1.00000 320 -0.6141 1.00000 321 -0.5663 1.00000 322 -0.5524 1.00000 323 -0.5294 1.00000 324 -0.5205 1.00000 325 -0.5051 1.00000 326 -0.5003 1.00000 327 -0.4968 1.00000 328 -0.4831 1.00001 329 -0.4773 1.00003 330 -0.4507 1.00047 331 -0.4460 1.00074 332 -0.4365 1.00172 333 -0.4324 1.00241 334 -0.4285 1.00329 335 -0.4163 1.00783 336 -0.3921 1.02665 337 -0.3300 0.72641 338 -0.3097 0.39375 339 -0.3039 0.30151 340 -0.2967 0.19843 341 -0.2506 -0.03452 342 -0.2447 -0.03080 343 -0.2375 -0.02441 344 -0.2356 -0.02272 345 -0.2301 -0.01775 346 -0.2277 -0.01578 347 -0.2030 -0.00316 348 -0.1992 -0.00233 349 -0.0741 -0.00000 350 -0.0482 -0.00000 351 -0.0419 -0.00000 352 -0.0117 -0.00000 353 -0.0093 -0.00000 354 0.0164 -0.00000 355 0.0247 -0.00000 356 0.0331 -0.00000 357 0.2325 -0.00000 358 0.3390 -0.00000 359 0.3600 -0.00000 360 0.3607 -0.00000 361 0.4677 -0.00000 362 0.4911 -0.00000 363 0.5405 -0.00000 364 0.5465 -0.00000 365 0.6133 -0.00000 366 1.1713 0.00000 367 1.2931 0.00000 368 1.3004 0.00000 369 1.3897 0.00000 370 1.4722 0.00000 371 1.5702 0.00000 372 1.5980 0.00000 373 1.6672 0.00000 374 1.6708 0.00000 375 1.7833 0.00000 376 1.8261 0.00000 377 1.9877 0.00000 378 2.0116 0.00000 379 2.1675 0.00000 380 2.1926 0.00000 381 2.6215 0.00000 382 2.6430 0.00000 383 2.6830 0.00000 384 2.7174 0.00000 385 2.8780 0.00000 386 2.9535 0.00000 387 3.2095 0.00000 388 3.2133 0.00000 389 3.2299 0.00000 390 3.2632 0.00000 391 3.6183 0.00000 392 3.6854 0.00000 393 3.8271 0.00000 394 3.8550 0.00000 395 3.9165 0.00000 396 3.9844 0.00000 397 4.0067 0.00000 398 4.1247 0.00000 399 4.1504 0.00000 400 4.3467 0.00000 401 4.8755 0.00000 402 4.9398 0.00000 403 4.9492 0.00000 404 5.0378 0.00000 405 5.1269 0.00000 406 5.1445 0.00000 407 5.2618 0.00000 408 5.3213 0.00000 409 5.3424 0.00000 410 5.3930 0.00000 411 5.4344 0.00000 412 5.5658 0.00000 413 5.6420 0.00000 414 5.6568 0.00000 415 5.6755 0.00000 416 5.8184 0.00000 417 5.8311 0.00000 418 5.8477 0.00000 419 5.8673 0.00000 420 5.8824 0.00000 421 5.8870 0.00000 422 5.9099 0.00000 423 5.9608 0.00000 424 5.9916 0.00000 425 6.0736 0.00000 426 6.1888 0.00000 427 6.2486 0.00000 428 6.3376 0.00000 429 6.4148 0.00000 430 6.5176 0.00000 431 6.5496 0.00000 432 6.6158 0.00000 433 6.6438 0.00000 434 6.6766 0.00000 435 6.6876 0.00000 436 6.7265 0.00000 437 6.7309 0.00000 438 6.7556 0.00000 439 6.8102 0.00000 440 6.8442 0.00000 441 6.8767 0.00000 442 6.9322 0.00000 443 7.1631 0.00000 444 7.2239 0.00000 445 7.2758 0.00000 446 7.3187 0.00000 447 7.3896 0.00000 448 7.9961 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3087 1.00000 2 -21.4393 1.00000 3 -20.9467 1.00000 4 -20.5626 1.00000 5 -12.3652 1.00000 6 -9.7885 1.00000 7 -9.6712 1.00000 8 -9.2040 1.00000 9 -8.9939 1.00000 10 -8.3872 1.00000 11 -8.3805 1.00000 12 -8.3221 1.00000 13 -7.6911 1.00000 14 -7.4961 1.00000 15 -7.4926 1.00000 16 -7.3702 1.00000 17 -7.3474 1.00000 18 -7.2013 1.00000 19 -7.1662 1.00000 20 -7.1588 1.00000 21 -7.1531 1.00000 22 -7.1184 1.00000 23 -6.9820 1.00000 24 -6.9774 1.00000 25 -6.9289 1.00000 26 -6.9067 1.00000 27 -6.8200 1.00000 28 -6.8173 1.00000 29 -6.7818 1.00000 30 -6.7536 1.00000 31 -6.7514 1.00000 32 -6.6678 1.00000 33 -6.6450 1.00000 34 -6.6236 1.00000 35 -6.5434 1.00000 36 -6.5373 1.00000 37 -6.5308 1.00000 38 -6.4383 1.00000 39 -6.4260 1.00000 40 -6.4167 1.00000 41 -6.3988 1.00000 42 -6.3890 1.00000 43 -6.3454 1.00000 44 -6.2789 1.00000 45 -6.2734 1.00000 46 -6.2610 1.00000 47 -6.2272 1.00000 48 -6.1748 1.00000 49 -6.1497 1.00000 50 -6.1078 1.00000 51 -6.1054 1.00000 52 -6.0798 1.00000 53 -6.0709 1.00000 54 -6.0564 1.00000 55 -6.0418 1.00000 56 -6.0351 1.00000 57 -6.0269 1.00000 58 -6.0154 1.00000 59 -6.0121 1.00000 60 -6.0044 1.00000 61 -6.0000 1.00000 62 -5.9984 1.00000 63 -5.9581 1.00000 64 -5.9201 1.00000 65 -5.8964 1.00000 66 -5.8466 1.00000 67 -5.8387 1.00000 68 -5.7843 1.00000 69 -5.7549 1.00000 70 -5.7389 1.00000 71 -5.6786 1.00000 72 -5.6671 1.00000 73 -5.6583 1.00000 74 -5.6527 1.00000 75 -5.6059 1.00000 76 -5.5873 1.00000 77 -5.5841 1.00000 78 -5.4682 1.00000 79 -5.4568 1.00000 80 -5.3518 1.00000 81 -5.3443 1.00000 82 -5.2903 1.00000 83 -5.2840 1.00000 84 -5.2490 1.00000 85 -5.2364 1.00000 86 -5.2128 1.00000 87 -5.1405 1.00000 88 -5.1367 1.00000 89 -5.1146 1.00000 90 -5.1083 1.00000 91 -5.0741 1.00000 92 -5.0685 1.00000 93 -5.0524 1.00000 94 -5.0391 1.00000 95 -5.0046 1.00000 96 -4.9537 1.00000 97 -4.9429 1.00000 98 -4.9150 1.00000 99 -4.8851 1.00000 100 -4.8597 1.00000 101 -4.8418 1.00000 102 -4.8387 1.00000 103 -4.8170 1.00000 104 -4.8033 1.00000 105 -4.7951 1.00000 106 -4.7677 1.00000 107 -4.7628 1.00000 108 -4.6919 1.00000 109 -4.6834 1.00000 110 -4.6549 1.00000 111 -4.6486 1.00000 112 -4.6205 1.00000 113 -4.6086 1.00000 114 -4.5746 1.00000 115 -4.5653 1.00000 116 -4.5340 1.00000 117 -4.4552 1.00000 118 -4.4302 1.00000 119 -4.4199 1.00000 120 -4.3942 1.00000 121 -4.3895 1.00000 122 -4.3351 1.00000 123 -4.3145 1.00000 124 -4.2799 1.00000 125 -4.2352 1.00000 126 -4.2284 1.00000 127 -4.2256 1.00000 128 -4.2132 1.00000 129 -4.1902 1.00000 130 -4.1506 1.00000 131 -4.1346 1.00000 132 -4.1180 1.00000 133 -4.1151 1.00000 134 -4.1081 1.00000 135 -4.0919 1.00000 136 -4.0688 1.00000 137 -4.0500 1.00000 138 -4.0412 1.00000 139 -4.0183 1.00000 140 -4.0051 1.00000 141 -3.9930 1.00000 142 -3.9823 1.00000 143 -3.9528 1.00000 144 -3.9373 1.00000 145 -3.9127 1.00000 146 -3.8402 1.00000 147 -3.8343 1.00000 148 -3.8190 1.00000 149 -3.8149 1.00000 150 -3.8096 1.00000 151 -3.8008 1.00000 152 -3.7905 1.00000 153 -3.7734 1.00000 154 -3.7402 1.00000 155 -3.7295 1.00000 156 -3.7134 1.00000 157 -3.6907 1.00000 158 -3.6831 1.00000 159 -3.6616 1.00000 160 -3.6485 1.00000 161 -3.6198 1.00000 162 -3.6106 1.00000 163 -3.6058 1.00000 164 -3.5982 1.00000 165 -3.5925 1.00000 166 -3.5822 1.00000 167 -3.5553 1.00000 168 -3.5479 1.00000 169 -3.5396 1.00000 170 -3.4963 1.00000 171 -3.4866 1.00000 172 -3.4784 1.00000 173 -3.4582 1.00000 174 -3.4518 1.00000 175 -3.4455 1.00000 176 -3.4298 1.00000 177 -3.4192 1.00000 178 -3.4089 1.00000 179 -3.4064 1.00000 180 -3.3976 1.00000 181 -3.3772 1.00000 182 -3.3459 1.00000 183 -3.3298 1.00000 184 -3.3175 1.00000 185 -3.3008 1.00000 186 -3.2951 1.00000 187 -3.2869 1.00000 188 -3.2733 1.00000 189 -3.2629 1.00000 190 -3.2573 1.00000 191 -3.2516 1.00000 192 -3.2485 1.00000 193 -3.2442 1.00000 194 -3.2242 1.00000 195 -3.2166 1.00000 196 -3.2101 1.00000 197 -3.1951 1.00000 198 -3.1677 1.00000 199 -3.1420 1.00000 200 -3.0634 1.00000 201 -3.0412 1.00000 202 -3.0245 1.00000 203 -2.9700 1.00000 204 -2.9566 1.00000 205 -2.9535 1.00000 206 -2.9349 1.00000 207 -2.9244 1.00000 208 -2.9000 1.00000 209 -2.8381 1.00000 210 -2.8307 1.00000 211 -2.8238 1.00000 212 -2.8148 1.00000 213 -2.7968 1.00000 214 -2.6954 1.00000 215 -2.6667 1.00000 216 -2.6635 1.00000 217 -2.6548 1.00000 218 -2.6458 1.00000 219 -2.6380 1.00000 220 -2.6041 1.00000 221 -2.5099 1.00000 222 -2.4960 1.00000 223 -2.4914 1.00000 224 -2.4850 1.00000 225 -2.4816 1.00000 226 -2.4778 1.00000 227 -2.4735 1.00000 228 -2.4653 1.00000 229 -2.4604 1.00000 230 -2.4486 1.00000 231 -2.4301 1.00000 232 -2.4107 1.00000 233 -2.3994 1.00000 234 -2.3826 1.00000 235 -2.3725 1.00000 236 -2.3608 1.00000 237 -2.2843 1.00000 238 -2.2798 1.00000 239 -2.2710 1.00000 240 -2.2681 1.00000 241 -2.2383 1.00000 242 -2.2202 1.00000 243 -2.2063 1.00000 244 -2.1479 1.00000 245 -2.1011 1.00000 246 -2.0868 1.00000 247 -2.0649 1.00000 248 -2.0444 1.00000 249 -2.0338 1.00000 250 -2.0095 1.00000 251 -2.0032 1.00000 252 -1.9424 1.00000 253 -1.9196 1.00000 254 -1.9073 1.00000 255 -1.8856 1.00000 256 -1.8629 1.00000 257 -1.8209 1.00000 258 -1.8124 1.00000 259 -1.7222 1.00000 260 -1.7122 1.00000 261 -1.7057 1.00000 262 -1.6892 1.00000 263 -1.6795 1.00000 264 -1.6720 1.00000 265 -1.6634 1.00000 266 -1.6228 1.00000 267 -1.5855 1.00000 268 -1.5398 1.00000 269 -1.5139 1.00000 270 -1.5039 1.00000 271 -1.5009 1.00000 272 -1.4953 1.00000 273 -1.4776 1.00000 274 -1.4566 1.00000 275 -1.4421 1.00000 276 -1.4263 1.00000 277 -1.4210 1.00000 278 -1.4173 1.00000 279 -1.4119 1.00000 280 -1.3987 1.00000 281 -1.3819 1.00000 282 -1.3774 1.00000 283 -1.3594 1.00000 284 -1.3404 1.00000 285 -1.3177 1.00000 286 -1.2974 1.00000 287 -1.2868 1.00000 288 -1.2681 1.00000 289 -1.2542 1.00000 290 -1.2161 1.00000 291 -1.2105 1.00000 292 -1.1699 1.00000 293 -1.1553 1.00000 294 -1.1499 1.00000 295 -1.1419 1.00000 296 -1.1366 1.00000 297 -1.0986 1.00000 298 -0.9926 1.00000 299 -0.9838 1.00000 300 -0.9486 1.00000 301 -0.9414 1.00000 302 -0.9291 1.00000 303 -0.9240 1.00000 304 -0.8782 1.00000 305 -0.8757 1.00000 306 -0.8574 1.00000 307 -0.8194 1.00000 308 -0.8103 1.00000 309 -0.7964 1.00000 310 -0.7636 1.00000 311 -0.7481 1.00000 312 -0.7450 1.00000 313 -0.7234 1.00000 314 -0.6937 1.00000 315 -0.6819 1.00000 316 -0.6777 1.00000 317 -0.6388 1.00000 318 -0.6287 1.00000 319 -0.6249 1.00000 320 -0.6066 1.00000 321 -0.5678 1.00000 322 -0.5577 1.00000 323 -0.5320 1.00000 324 -0.5194 1.00000 325 -0.5043 1.00000 326 -0.4987 1.00000 327 -0.4960 1.00000 328 -0.4847 1.00001 329 -0.4770 1.00003 330 -0.4517 1.00042 331 -0.4425 1.00101 332 -0.4396 1.00131 333 -0.4335 1.00221 334 -0.4307 1.00276 335 -0.4197 1.00626 336 -0.3904 1.02815 337 -0.3329 0.76808 338 -0.3121 0.43351 339 -0.3048 0.31518 340 -0.2961 0.19052 341 -0.2502 -0.03434 342 -0.2436 -0.02991 343 -0.2396 -0.02639 344 -0.2347 -0.02190 345 -0.2331 -0.02044 346 -0.2303 -0.01791 347 -0.2016 -0.00283 348 -0.1995 -0.00239 349 -0.0816 -0.00000 350 -0.0429 -0.00000 351 -0.0351 -0.00000 352 -0.0110 -0.00000 353 -0.0053 -0.00000 354 0.0202 -0.00000 355 0.0254 -0.00000 356 0.0342 -0.00000 357 0.2364 -0.00000 358 0.3419 -0.00000 359 0.3603 -0.00000 360 0.3612 -0.00000 361 0.4523 -0.00000 362 0.4987 -0.00000 363 0.5372 -0.00000 364 0.5549 -0.00000 365 0.6244 -0.00000 366 1.1728 0.00000 367 1.2932 0.00000 368 1.3022 0.00000 369 1.3925 0.00000 370 1.4617 0.00000 371 1.5595 0.00000 372 1.6149 0.00000 373 1.6672 0.00000 374 1.6699 0.00000 375 1.7643 0.00000 376 1.8440 0.00000 377 1.9921 0.00000 378 2.0015 0.00000 379 2.1690 0.00000 380 2.1865 0.00000 381 2.6156 0.00000 382 2.6485 0.00000 383 2.6828 0.00000 384 2.7055 0.00000 385 2.8930 0.00000 386 2.9558 0.00000 387 3.1979 0.00000 388 3.2144 0.00000 389 3.2193 0.00000 390 3.2803 0.00000 391 3.6284 0.00000 392 3.6652 0.00000 393 3.8325 0.00000 394 3.8549 0.00000 395 3.9063 0.00000 396 3.9787 0.00000 397 4.0171 0.00000 398 4.1272 0.00000 399 4.1607 0.00000 400 4.3438 0.00000 401 4.8871 0.00000 402 4.9395 0.00000 403 4.9531 0.00000 404 5.0155 0.00000 405 5.1189 0.00000 406 5.1716 0.00000 407 5.2597 0.00000 408 5.3259 0.00000 409 5.3508 0.00000 410 5.3748 0.00000 411 5.4366 0.00000 412 5.5512 0.00000 413 5.6231 0.00000 414 5.6329 0.00000 415 5.7053 0.00000 416 5.7900 0.00000 417 5.8228 0.00000 418 5.8457 0.00000 419 5.8794 0.00000 420 5.8853 0.00000 421 5.9007 0.00000 422 5.9057 0.00000 423 5.9652 0.00000 424 6.0048 0.00000 425 6.1005 0.00000 426 6.1870 0.00000 427 6.2209 0.00000 428 6.3274 0.00000 429 6.4115 0.00000 430 6.5081 0.00000 431 6.5731 0.00000 432 6.6045 0.00000 433 6.6244 0.00000 434 6.6648 0.00000 435 6.6893 0.00000 436 6.7185 0.00000 437 6.7390 0.00000 438 6.7902 0.00000 439 6.8294 0.00000 440 6.8413 0.00000 441 6.9099 0.00000 442 7.0128 0.00000 443 7.1496 0.00000 444 7.2402 0.00000 445 7.2885 0.00000 446 7.3341 0.00000 447 7.4126 0.00000 448 7.6385 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3088 1.00000 2 -21.4392 1.00000 3 -20.9467 1.00000 4 -20.5626 1.00000 5 -12.3652 1.00000 6 -9.7893 1.00000 7 -9.6709 1.00000 8 -9.2049 1.00000 9 -8.9928 1.00000 10 -8.3840 1.00000 11 -8.3832 1.00000 12 -8.3220 1.00000 13 -7.6909 1.00000 14 -7.4949 1.00000 15 -7.4919 1.00000 16 -7.3698 1.00000 17 -7.3458 1.00000 18 -7.2087 1.00000 19 -7.1642 1.00000 20 -7.1597 1.00000 21 -7.1588 1.00000 22 -7.1154 1.00000 23 -6.9839 1.00000 24 -6.9740 1.00000 25 -6.9301 1.00000 26 -6.9098 1.00000 27 -6.8195 1.00000 28 -6.8184 1.00000 29 -6.7793 1.00000 30 -6.7514 1.00000 31 -6.7506 1.00000 32 -6.6634 1.00000 33 -6.6482 1.00000 34 -6.6252 1.00000 35 -6.5477 1.00000 36 -6.5359 1.00000 37 -6.5305 1.00000 38 -6.4397 1.00000 39 -6.4225 1.00000 40 -6.4177 1.00000 41 -6.3997 1.00000 42 -6.3927 1.00000 43 -6.3479 1.00000 44 -6.2818 1.00000 45 -6.2748 1.00000 46 -6.2609 1.00000 47 -6.2226 1.00000 48 -6.1738 1.00000 49 -6.1459 1.00000 50 -6.1037 1.00000 51 -6.1004 1.00000 52 -6.0777 1.00000 53 -6.0699 1.00000 54 -6.0581 1.00000 55 -6.0411 1.00000 56 -6.0317 1.00000 57 -6.0244 1.00000 58 -6.0158 1.00000 59 -6.0136 1.00000 60 -6.0050 1.00000 61 -5.9991 1.00000 62 -5.9961 1.00000 63 -5.9550 1.00000 64 -5.9217 1.00000 65 -5.8938 1.00000 66 -5.8459 1.00000 67 -5.8397 1.00000 68 -5.7858 1.00000 69 -5.7549 1.00000 70 -5.7445 1.00000 71 -5.6798 1.00000 72 -5.6677 1.00000 73 -5.6577 1.00000 74 -5.6533 1.00000 75 -5.6020 1.00000 76 -5.5920 1.00000 77 -5.5813 1.00000 78 -5.4653 1.00000 79 -5.4527 1.00000 80 -5.3543 1.00000 81 -5.3438 1.00000 82 -5.2929 1.00000 83 -5.2863 1.00000 84 -5.2418 1.00000 85 -5.2365 1.00000 86 -5.2196 1.00000 87 -5.1417 1.00000 88 -5.1300 1.00000 89 -5.1164 1.00000 90 -5.1122 1.00000 91 -5.0771 1.00000 92 -5.0711 1.00000 93 -5.0415 1.00000 94 -5.0374 1.00000 95 -5.0210 1.00000 96 -4.9512 1.00000 97 -4.9446 1.00000 98 -4.9080 1.00000 99 -4.8826 1.00000 100 -4.8732 1.00000 101 -4.8384 1.00000 102 -4.8317 1.00000 103 -4.8102 1.00000 104 -4.8034 1.00000 105 -4.8009 1.00000 106 -4.7769 1.00000 107 -4.7625 1.00000 108 -4.6876 1.00000 109 -4.6851 1.00000 110 -4.6633 1.00000 111 -4.6528 1.00000 112 -4.6186 1.00000 113 -4.6094 1.00000 114 -4.5715 1.00000 115 -4.5680 1.00000 116 -4.5293 1.00000 117 -4.4590 1.00000 118 -4.4316 1.00000 119 -4.4293 1.00000 120 -4.3937 1.00000 121 -4.3814 1.00000 122 -4.3276 1.00000 123 -4.3016 1.00000 124 -4.2678 1.00000 125 -4.2421 1.00000 126 -4.2246 1.00000 127 -4.2151 1.00000 128 -4.1986 1.00000 129 -4.1940 1.00000 130 -4.1729 1.00000 131 -4.1196 1.00000 132 -4.1174 1.00000 133 -4.1138 1.00000 134 -4.1052 1.00000 135 -4.0812 1.00000 136 -4.0593 1.00000 137 -4.0504 1.00000 138 -4.0407 1.00000 139 -4.0299 1.00000 140 -4.0140 1.00000 141 -4.0024 1.00000 142 -3.9782 1.00000 143 -3.9476 1.00000 144 -3.9389 1.00000 145 -3.9055 1.00000 146 -3.8396 1.00000 147 -3.8309 1.00000 148 -3.8236 1.00000 149 -3.8124 1.00000 150 -3.8088 1.00000 151 -3.8005 1.00000 152 -3.7905 1.00000 153 -3.7760 1.00000 154 -3.7331 1.00000 155 -3.7287 1.00000 156 -3.7142 1.00000 157 -3.6978 1.00000 158 -3.6918 1.00000 159 -3.6609 1.00000 160 -3.6537 1.00000 161 -3.6255 1.00000 162 -3.6197 1.00000 163 -3.6094 1.00000 164 -3.6053 1.00000 165 -3.6008 1.00000 166 -3.5834 1.00000 167 -3.5761 1.00000 168 -3.5681 1.00000 169 -3.5497 1.00000 170 -3.5001 1.00000 171 -3.4902 1.00000 172 -3.4802 1.00000 173 -3.4728 1.00000 174 -3.4584 1.00000 175 -3.4510 1.00000 176 -3.4417 1.00000 177 -3.4327 1.00000 178 -3.4133 1.00000 179 -3.4093 1.00000 180 -3.4012 1.00000 181 -3.3653 1.00000 182 -3.3406 1.00000 183 -3.3301 1.00000 184 -3.3218 1.00000 185 -3.3006 1.00000 186 -3.2866 1.00000 187 -3.2845 1.00000 188 -3.2733 1.00000 189 -3.2525 1.00000 190 -3.2491 1.00000 191 -3.2409 1.00000 192 -3.2273 1.00000 193 -3.2230 1.00000 194 -3.2183 1.00000 195 -3.2149 1.00000 196 -3.2078 1.00000 197 -3.1898 1.00000 198 -3.1577 1.00000 199 -3.1397 1.00000 200 -3.0554 1.00000 201 -3.0482 1.00000 202 -3.0318 1.00000 203 -2.9650 1.00000 204 -2.9613 1.00000 205 -2.9514 1.00000 206 -2.9352 1.00000 207 -2.9307 1.00000 208 -2.8931 1.00000 209 -2.8383 1.00000 210 -2.8325 1.00000 211 -2.8258 1.00000 212 -2.8194 1.00000 213 -2.7961 1.00000 214 -2.6985 1.00000 215 -2.6727 1.00000 216 -2.6592 1.00000 217 -2.6543 1.00000 218 -2.6489 1.00000 219 -2.6262 1.00000 220 -2.6092 1.00000 221 -2.5079 1.00000 222 -2.4965 1.00000 223 -2.4924 1.00000 224 -2.4856 1.00000 225 -2.4831 1.00000 226 -2.4778 1.00000 227 -2.4742 1.00000 228 -2.4629 1.00000 229 -2.4565 1.00000 230 -2.4537 1.00000 231 -2.4307 1.00000 232 -2.4139 1.00000 233 -2.3901 1.00000 234 -2.3747 1.00000 235 -2.3706 1.00000 236 -2.3591 1.00000 237 -2.2903 1.00000 238 -2.2808 1.00000 239 -2.2758 1.00000 240 -2.2702 1.00000 241 -2.2285 1.00000 242 -2.2184 1.00000 243 -2.2014 1.00000 244 -2.1474 1.00000 245 -2.1071 1.00000 246 -2.0846 1.00000 247 -2.0664 1.00000 248 -2.0295 1.00000 249 -2.0276 1.00000 250 -2.0185 1.00000 251 -1.9973 1.00000 252 -1.9432 1.00000 253 -1.9199 1.00000 254 -1.9141 1.00000 255 -1.8798 1.00000 256 -1.8611 1.00000 257 -1.8166 1.00000 258 -1.8132 1.00000 259 -1.7282 1.00000 260 -1.7197 1.00000 261 -1.7127 1.00000 262 -1.6925 1.00000 263 -1.6822 1.00000 264 -1.6697 1.00000 265 -1.6577 1.00000 266 -1.6231 1.00000 267 -1.5812 1.00000 268 -1.5287 1.00000 269 -1.5149 1.00000 270 -1.5093 1.00000 271 -1.5034 1.00000 272 -1.4970 1.00000 273 -1.4913 1.00000 274 -1.4554 1.00000 275 -1.4468 1.00000 276 -1.4299 1.00000 277 -1.4214 1.00000 278 -1.4173 1.00000 279 -1.4117 1.00000 280 -1.4038 1.00000 281 -1.3858 1.00000 282 -1.3680 1.00000 283 -1.3639 1.00000 284 -1.3316 1.00000 285 -1.3150 1.00000 286 -1.2966 1.00000 287 -1.2851 1.00000 288 -1.2688 1.00000 289 -1.2379 1.00000 290 -1.2155 1.00000 291 -1.2066 1.00000 292 -1.1685 1.00000 293 -1.1555 1.00000 294 -1.1477 1.00000 295 -1.1447 1.00000 296 -1.1352 1.00000 297 -1.1134 1.00000 298 -0.9895 1.00000 299 -0.9835 1.00000 300 -0.9563 1.00000 301 -0.9414 1.00000 302 -0.9300 1.00000 303 -0.9275 1.00000 304 -0.8864 1.00000 305 -0.8791 1.00000 306 -0.8579 1.00000 307 -0.8209 1.00000 308 -0.8110 1.00000 309 -0.7928 1.00000 310 -0.7667 1.00000 311 -0.7474 1.00000 312 -0.7445 1.00000 313 -0.7211 1.00000 314 -0.6945 1.00000 315 -0.6819 1.00000 316 -0.6753 1.00000 317 -0.6358 1.00000 318 -0.6284 1.00000 319 -0.6210 1.00000 320 -0.6121 1.00000 321 -0.5683 1.00000 322 -0.5566 1.00000 323 -0.5283 1.00000 324 -0.5267 1.00000 325 -0.5070 1.00000 326 -0.5029 1.00000 327 -0.4982 1.00000 328 -0.4841 1.00001 329 -0.4791 1.00002 330 -0.4491 1.00054 331 -0.4458 1.00075 332 -0.4361 1.00177 333 -0.4328 1.00233 334 -0.4189 1.00660 335 -0.4147 1.00867 336 -0.3755 1.03525 337 -0.3188 0.54792 338 -0.3054 0.32514 339 -0.2953 0.18096 340 -0.2932 0.15550 341 -0.2473 -0.03266 342 -0.2432 -0.02953 343 -0.2336 -0.02089 344 -0.2328 -0.02012 345 -0.2290 -0.01682 346 -0.2247 -0.01345 347 -0.2017 -0.00285 348 -0.1995 -0.00239 349 -0.0700 -0.00000 350 -0.0487 -0.00000 351 -0.0415 -0.00000 352 -0.0174 -0.00000 353 -0.0101 -0.00000 354 0.0135 -0.00000 355 0.0207 -0.00000 356 0.0325 -0.00000 357 0.2307 -0.00000 358 0.3436 -0.00000 359 0.3581 -0.00000 360 0.3615 -0.00000 361 0.4472 -0.00000 362 0.4972 -0.00000 363 0.5369 -0.00000 364 0.5516 -0.00000 365 0.6210 -0.00000 366 1.1662 0.00000 367 1.2958 0.00000 368 1.3065 0.00000 369 1.3812 0.00000 370 1.4527 0.00000 371 1.5607 0.00000 372 1.6189 0.00000 373 1.6664 0.00000 374 1.6710 0.00000 375 1.7756 0.00000 376 1.8503 0.00000 377 1.9903 0.00000 378 1.9982 0.00000 379 2.1719 0.00000 380 2.1824 0.00000 381 2.6091 0.00000 382 2.6611 0.00000 383 2.6788 0.00000 384 2.7087 0.00000 385 2.8681 0.00000 386 2.9451 0.00000 387 3.2110 0.00000 388 3.2162 0.00000 389 3.2396 0.00000 390 3.2636 0.00000 391 3.5838 0.00000 392 3.7066 0.00000 393 3.8352 0.00000 394 3.8818 0.00000 395 3.9072 0.00000 396 3.9877 0.00000 397 4.0005 0.00000 398 4.0722 0.00000 399 4.1736 0.00000 400 4.2988 0.00000 401 4.9065 0.00000 402 4.9455 0.00000 403 4.9526 0.00000 404 5.0352 0.00000 405 5.1134 0.00000 406 5.1792 0.00000 407 5.2864 0.00000 408 5.3185 0.00000 409 5.3548 0.00000 410 5.3703 0.00000 411 5.4297 0.00000 412 5.5458 0.00000 413 5.6309 0.00000 414 5.6649 0.00000 415 5.7190 0.00000 416 5.7947 0.00000 417 5.8205 0.00000 418 5.8605 0.00000 419 5.8793 0.00000 420 5.8818 0.00000 421 5.8991 0.00000 422 5.9132 0.00000 423 5.9441 0.00000 424 6.0075 0.00000 425 6.0698 0.00000 426 6.1691 0.00000 427 6.2090 0.00000 428 6.3119 0.00000 429 6.4281 0.00000 430 6.5098 0.00000 431 6.5641 0.00000 432 6.6137 0.00000 433 6.6404 0.00000 434 6.6726 0.00000 435 6.6832 0.00000 436 6.7247 0.00000 437 6.7397 0.00000 438 6.7693 0.00000 439 6.8214 0.00000 440 6.8535 0.00000 441 6.9029 0.00000 442 6.9595 0.00000 443 7.1036 0.00000 444 7.2580 0.00000 445 7.2700 0.00000 446 7.3392 0.00000 447 7.4217 0.00000 448 7.4940 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3088 1.00000 2 -21.4393 1.00000 3 -20.9468 1.00000 4 -20.5626 1.00000 5 -12.3653 1.00000 6 -9.7866 1.00000 7 -9.2253 1.00000 8 -9.2199 1.00000 9 -9.2030 1.00000 10 -9.1822 1.00000 11 -7.9064 1.00000 12 -7.8713 1.00000 13 -7.8615 1.00000 14 -7.5140 1.00000 15 -7.5098 1.00000 16 -7.5082 1.00000 17 -7.2948 1.00000 18 -7.0628 1.00000 19 -7.0401 1.00000 20 -7.0382 1.00000 21 -7.0350 1.00000 22 -7.0298 1.00000 23 -7.0269 1.00000 24 -6.9738 1.00000 25 -6.7756 1.00000 26 -6.7582 1.00000 27 -6.7463 1.00000 28 -6.7338 1.00000 29 -6.7285 1.00000 30 -6.7249 1.00000 31 -6.6790 1.00000 32 -6.6767 1.00000 33 -6.6746 1.00000 34 -6.6702 1.00000 35 -6.6676 1.00000 36 -6.6637 1.00000 37 -6.5596 1.00000 38 -6.5332 1.00000 39 -6.5256 1.00000 40 -6.5218 1.00000 41 -6.5191 1.00000 42 -6.5185 1.00000 43 -6.4777 1.00000 44 -6.4736 1.00000 45 -6.4672 1.00000 46 -6.2915 1.00000 47 -6.2347 1.00000 48 -6.2287 1.00000 49 -6.2247 1.00000 50 -6.2215 1.00000 51 -6.2194 1.00000 52 -6.1963 1.00000 53 -6.1064 1.00000 54 -6.1004 1.00000 55 -6.0956 1.00000 56 -6.0391 1.00000 57 -6.0325 1.00000 58 -6.0287 1.00000 59 -6.0270 1.00000 60 -6.0247 1.00000 61 -5.9698 1.00000 62 -5.7547 1.00000 63 -5.7498 1.00000 64 -5.7440 1.00000 65 -5.7299 1.00000 66 -5.7267 1.00000 67 -5.7245 1.00000 68 -5.7234 1.00000 69 -5.7160 1.00000 70 -5.7112 1.00000 71 -5.6935 1.00000 72 -5.6846 1.00000 73 -5.6799 1.00000 74 -5.6162 1.00000 75 -5.5954 1.00000 76 -5.5848 1.00000 77 -5.5809 1.00000 78 -5.5780 1.00000 79 -5.5763 1.00000 80 -5.5543 1.00000 81 -5.4606 1.00000 82 -5.4559 1.00000 83 -5.4397 1.00000 84 -5.2500 1.00000 85 -5.2375 1.00000 86 -5.2340 1.00000 87 -5.1408 1.00000 88 -5.1140 1.00000 89 -5.1087 1.00000 90 -5.1056 1.00000 91 -5.1033 1.00000 92 -5.0983 1.00000 93 -5.0898 1.00000 94 -5.0858 1.00000 95 -5.0813 1.00000 96 -5.0641 1.00000 97 -5.0588 1.00000 98 -4.9640 1.00000 99 -4.9609 1.00000 100 -4.9582 1.00000 101 -4.8909 1.00000 102 -4.8571 1.00000 103 -4.7761 1.00000 104 -4.7710 1.00000 105 -4.7640 1.00000 106 -4.7567 1.00000 107 -4.7551 1.00000 108 -4.7441 1.00000 109 -4.7306 1.00000 110 -4.6275 1.00000 111 -4.6130 1.00000 112 -4.6089 1.00000 113 -4.5013 1.00000 114 -4.4893 1.00000 115 -4.4835 1.00000 116 -4.4219 1.00000 117 -4.3925 1.00000 118 -4.3900 1.00000 119 -4.3859 1.00000 120 -4.3790 1.00000 121 -4.3764 1.00000 122 -4.3745 1.00000 123 -4.3696 1.00000 124 -4.3671 1.00000 125 -4.3626 1.00000 126 -4.3591 1.00000 127 -4.3368 1.00000 128 -4.2403 1.00000 129 -4.1010 1.00000 130 -4.0906 1.00000 131 -4.0848 1.00000 132 -4.0631 1.00000 133 -4.0563 1.00000 134 -4.0511 1.00000 135 -4.0490 1.00000 136 -4.0337 1.00000 137 -4.0122 1.00000 138 -4.0007 1.00000 139 -3.9823 1.00000 140 -3.9279 1.00000 141 -3.9219 1.00000 142 -3.9052 1.00000 143 -3.9025 1.00000 144 -3.9006 1.00000 145 -3.8912 1.00000 146 -3.8381 1.00000 147 -3.8164 1.00000 148 -3.8112 1.00000 149 -3.8092 1.00000 150 -3.8048 1.00000 151 -3.8008 1.00000 152 -3.7985 1.00000 153 -3.7893 1.00000 154 -3.7779 1.00000 155 -3.7675 1.00000 156 -3.7444 1.00000 157 -3.7359 1.00000 158 -3.7309 1.00000 159 -3.7211 1.00000 160 -3.7110 1.00000 161 -3.7002 1.00000 162 -3.6605 1.00000 163 -3.6584 1.00000 164 -3.6464 1.00000 165 -3.6029 1.00000 166 -3.5963 1.00000 167 -3.5760 1.00000 168 -3.5264 1.00000 169 -3.5232 1.00000 170 -3.5206 1.00000 171 -3.5127 1.00000 172 -3.5100 1.00000 173 -3.5065 1.00000 174 -3.5048 1.00000 175 -3.4997 1.00000 176 -3.4879 1.00000 177 -3.4714 1.00000 178 -3.4631 1.00000 179 -3.4560 1.00000 180 -3.4297 1.00000 181 -3.4275 1.00000 182 -3.4205 1.00000 183 -3.3791 1.00000 184 -3.3722 1.00000 185 -3.3702 1.00000 186 -3.3570 1.00000 187 -3.3443 1.00000 188 -3.3319 1.00000 189 -3.3243 1.00000 190 -3.2672 1.00000 191 -3.2642 1.00000 192 -3.2166 1.00000 193 -3.1964 1.00000 194 -3.1907 1.00000 195 -3.1895 1.00000 196 -3.1739 1.00000 197 -3.0917 1.00000 198 -3.0870 1.00000 199 -3.0728 1.00000 200 -3.0711 1.00000 201 -3.0604 1.00000 202 -3.0344 1.00000 203 -3.0098 1.00000 204 -3.0004 1.00000 205 -2.9664 1.00000 206 -2.9271 1.00000 207 -2.8973 1.00000 208 -2.8937 1.00000 209 -2.7995 1.00000 210 -2.7802 1.00000 211 -2.7770 1.00000 212 -2.6801 1.00000 213 -2.5372 1.00000 214 -2.5299 1.00000 215 -2.5109 1.00000 216 -2.4554 1.00000 217 -2.4422 1.00000 218 -2.4377 1.00000 219 -2.4348 1.00000 220 -2.4325 1.00000 221 -2.4289 1.00000 222 -2.4041 1.00000 223 -2.3973 1.00000 224 -2.3918 1.00000 225 -2.3754 1.00000 226 -2.3473 1.00000 227 -2.3415 1.00000 228 -2.3293 1.00000 229 -2.3107 1.00000 230 -2.2936 1.00000 231 -2.2869 1.00000 232 -2.2827 1.00000 233 -2.2772 1.00000 234 -2.2712 1.00000 235 -2.2628 1.00000 236 -2.2511 1.00000 237 -2.2433 1.00000 238 -2.2134 1.00000 239 -2.1720 1.00000 240 -2.1659 1.00000 241 -2.1564 1.00000 242 -2.1520 1.00000 243 -2.1383 1.00000 244 -2.1311 1.00000 245 -2.1227 1.00000 246 -2.0814 1.00000 247 -2.0322 1.00000 248 -2.0196 1.00000 249 -2.0139 1.00000 250 -2.0111 1.00000 251 -2.0063 1.00000 252 -1.9910 1.00000 253 -1.9862 1.00000 254 -1.9792 1.00000 255 -1.9677 1.00000 256 -1.9541 1.00000 257 -1.9246 1.00000 258 -1.9175 1.00000 259 -1.9132 1.00000 260 -1.8864 1.00000 261 -1.8108 1.00000 262 -1.6878 1.00000 263 -1.6698 1.00000 264 -1.5816 1.00000 265 -1.5789 1.00000 266 -1.5657 1.00000 267 -1.5487 1.00000 268 -1.5175 1.00000 269 -1.5125 1.00000 270 -1.5088 1.00000 271 -1.5044 1.00000 272 -1.5027 1.00000 273 -1.4782 1.00000 274 -1.4101 1.00000 275 -1.4013 1.00000 276 -1.3860 1.00000 277 -1.3048 1.00000 278 -1.3015 1.00000 279 -1.2973 1.00000 280 -1.2935 1.00000 281 -1.2909 1.00000 282 -1.2871 1.00000 283 -1.2740 1.00000 284 -1.2662 1.00000 285 -1.2340 1.00000 286 -1.1730 1.00000 287 -1.1576 1.00000 288 -1.1465 1.00000 289 -1.1420 1.00000 290 -1.1383 1.00000 291 -1.1338 1.00000 292 -1.1294 1.00000 293 -1.1266 1.00000 294 -1.1242 1.00000 295 -1.1220 1.00000 296 -1.1114 1.00000 297 -1.0972 1.00000 298 -1.0936 1.00000 299 -1.0888 1.00000 300 -1.0759 1.00000 301 -1.0322 1.00000 302 -1.0204 1.00000 303 -0.9869 1.00000 304 -0.9148 1.00000 305 -0.8469 1.00000 306 -0.8434 1.00000 307 -0.8374 1.00000 308 -0.8277 1.00000 309 -0.8223 1.00000 310 -0.8016 1.00000 311 -0.7269 1.00000 312 -0.7250 1.00000 313 -0.7200 1.00000 314 -0.6567 1.00000 315 -0.6512 1.00000 316 -0.6455 1.00000 317 -0.6446 1.00000 318 -0.6389 1.00000 319 -0.6234 1.00000 320 -0.6149 1.00000 321 -0.6070 1.00000 322 -0.6018 1.00000 323 -0.5558 1.00000 324 -0.5483 1.00000 325 -0.5440 1.00000 326 -0.5436 1.00000 327 -0.5361 1.00000 328 -0.5342 1.00000 329 -0.5040 1.00000 330 -0.4988 1.00000 331 -0.4935 1.00000 332 -0.4889 1.00001 333 -0.4860 1.00001 334 -0.4819 1.00001 335 -0.4790 1.00002 336 -0.4754 1.00003 337 -0.4709 1.00005 338 -0.4653 1.00010 339 -0.4639 1.00012 340 -0.4521 1.00041 341 -0.4362 1.00177 342 -0.4321 1.00247 343 -0.3446 0.90670 344 -0.2068 -0.00423 345 -0.2013 -0.00276 346 -0.1989 -0.00228 347 -0.1948 -0.00162 348 -0.1875 -0.00084 349 -0.1766 -0.00029 350 -0.1511 -0.00002 351 -0.1478 -0.00001 352 -0.1400 -0.00000 353 0.1311 -0.00000 354 0.1368 -0.00000 355 0.1461 -0.00000 356 0.1479 -0.00000 357 0.1510 -0.00000 358 0.1549 -0.00000 359 0.3608 -0.00000 360 0.3669 -0.00000 361 0.3740 -0.00000 362 0.3763 -0.00000 363 0.3804 -0.00000 364 0.3830 -0.00000 365 0.4803 -0.00000 366 0.4984 -0.00000 367 0.5439 -0.00000 368 0.8990 -0.00000 369 0.9278 -0.00000 370 1.0067 -0.00000 371 1.3795 0.00000 372 1.3922 0.00000 373 1.4178 0.00000 374 1.4279 0.00000 375 1.4435 0.00000 376 1.5387 0.00000 377 2.4100 0.00000 378 2.4794 0.00000 379 2.5191 0.00000 380 2.5742 0.00000 381 2.5979 0.00000 382 2.6765 0.00000 383 2.9802 0.00000 384 2.9876 0.00000 385 2.9965 0.00000 386 3.4378 0.00000 387 3.4562 0.00000 388 3.4698 0.00000 389 3.5608 0.00000 390 3.6522 0.00000 391 3.6939 0.00000 392 3.7115 0.00000 393 3.7317 0.00000 394 3.7707 0.00000 395 3.9144 0.00000 396 3.9274 0.00000 397 3.9662 0.00000 398 4.2437 0.00000 399 4.3290 0.00000 400 4.3454 0.00000 401 4.3821 0.00000 402 4.5926 0.00000 403 4.6367 0.00000 404 4.6411 0.00000 405 4.9335 0.00000 406 5.0158 0.00000 407 5.1259 0.00000 408 5.2762 0.00000 409 5.3226 0.00000 410 5.3982 0.00000 411 5.5082 0.00000 412 5.5375 0.00000 413 5.6689 0.00000 414 5.6927 0.00000 415 5.7182 0.00000 416 5.7527 0.00000 417 5.7956 0.00000 418 5.7984 0.00000 419 5.8995 0.00000 420 5.9346 0.00000 421 5.9576 0.00000 422 6.1069 0.00000 423 6.1938 0.00000 424 6.2931 0.00000 425 6.3434 0.00000 426 6.3577 0.00000 427 6.3780 0.00000 428 6.3951 0.00000 429 6.4717 0.00000 430 6.5271 0.00000 431 6.5448 0.00000 432 6.5587 0.00000 433 6.5704 0.00000 434 6.5993 0.00000 435 6.6738 0.00000 436 6.7651 0.00000 437 6.7889 0.00000 438 6.8130 0.00000 439 6.8871 0.00000 440 6.8994 0.00000 441 6.9092 0.00000 442 6.9609 0.00000 443 7.5303 0.00000 444 7.6188 0.00000 445 7.7193 0.00000 446 7.9213 0.00000 447 7.9805 0.00000 448 8.0280 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 -6.728 -0.000 0.000 -0.012 0.000 -6.824 -0.000 0.000 -0.000 -6.610 -0.001 -0.001 -0.011 -0.000 -6.709 -0.001 0.000 -0.001 -6.604 0.000 0.001 0.000 -0.001 -6.703 -0.012 -0.001 0.000 -6.613 0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.728 0.000 -0.011 0.001 -6.824 -0.000 0.000 -0.012 0.000 -6.904 -0.000 0.000 -0.000 -6.709 -0.001 -0.001 -0.011 -0.000 -6.792 -0.001 0.000 -0.001 -6.703 0.000 0.001 0.000 -0.001 -6.787 -0.012 -0.001 0.000 -6.712 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.824 0.000 -0.010 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 -0.002 0.000 0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.006 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 -0.006 0.000 -0.000 0.000 -0.000 -0.005 0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.728 -0.000 0.000 -0.012 0.000 -6.824 -0.000 0.000 -0.000 -6.610 -0.001 -0.001 -0.011 -0.000 -6.709 -0.001 0.000 -0.001 -6.604 0.000 0.001 0.000 -0.001 -6.703 -0.012 -0.001 0.000 -6.613 0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.728 0.000 -0.011 0.001 -6.824 -0.000 0.000 -0.012 0.000 -6.904 -0.000 0.000 -0.000 -6.709 -0.001 -0.001 -0.011 -0.000 -6.793 -0.001 0.000 -0.001 -6.703 0.000 0.001 0.000 -0.001 -6.787 -0.012 -0.001 0.000 -6.712 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.824 0.000 -0.010 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 -0.002 0.000 0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.006 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 -0.006 0.000 -0.000 0.000 -0.000 -0.005 0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.141 -0.003 0.003 -0.227 0.002 -2.107 0.001 -0.002 0.050 -0.001 -0.002 0.001 -0.000 -0.001 -0.050 0.000 -0.003 4.034 -0.015 -0.004 -0.223 0.001 -2.217 0.009 0.002 0.054 -0.004 0.001 -0.261 -0.000 -0.001 0.015 0.003 -0.015 4.303 0.007 -0.002 -0.002 0.009 -2.728 -0.006 0.001 0.860 -0.141 -0.000 -0.320 -0.001 -0.000 -0.227 -0.004 0.007 4.001 0.002 0.058 0.002 -0.006 -2.198 -0.002 -0.002 0.000 -0.001 -0.000 -0.263 0.000 0.002 -0.223 -0.002 0.002 3.143 -0.001 0.046 0.001 -0.002 -2.110 -0.004 0.001 -0.050 -0.000 0.000 0.003 -2.107 0.001 -0.002 0.058 -0.001 2.704 0.001 0.001 0.070 0.000 0.002 -0.000 -0.000 0.001 0.049 0.000 0.001 -2.217 0.009 0.002 0.046 0.001 2.234 -0.005 -0.000 0.073 0.002 -0.000 0.248 0.000 0.001 -0.017 -0.002 0.009 -2.728 -0.006 0.001 0.001 -0.005 2.926 0.005 -0.001 -0.749 0.099 0.000 0.375 0.001 0.000 0.050 0.002 -0.006 -2.198 -0.002 0.070 -0.000 0.005 2.223 0.001 0.003 -0.001 0.001 0.001 0.249 -0.000 -0.001 0.054 0.001 -0.002 -2.110 0.000 0.073 -0.001 0.001 2.708 0.002 0.000 0.049 0.000 -0.001 -0.003 -0.002 -0.004 0.860 -0.002 -0.004 0.002 0.002 -0.749 0.003 0.002 2.312 -0.467 0.000 0.187 -0.000 -0.000 0.001 0.001 -0.141 0.000 0.001 -0.000 -0.000 0.099 -0.001 0.000 -0.467 0.117 -0.000 -0.068 -0.000 0.000 -0.000 -0.261 -0.000 -0.001 -0.050 -0.000 0.248 0.000 0.001 0.049 0.000 -0.000 0.279 -0.000 0.000 -0.014 -0.001 -0.000 -0.320 -0.000 -0.000 0.001 0.000 0.375 0.001 0.000 0.187 -0.068 -0.000 0.152 0.000 0.000 -0.050 -0.001 -0.001 -0.263 0.000 0.049 0.001 0.001 0.249 -0.001 -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 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.77578 E6 (eV) : -19.9781 E8 (eV) : -17.7976 % 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 390522.85103390211.13372************ -217.74168 -218.74402 -27.67648 Hartree400768.86222400479.30698************ -161.68252 -178.87301 21.08287 E(xc) -2991.48312 -2991.34461 -3009.58933 -0.21061 -0.17615 -0.23191 Local ************************809799.58161 367.37059 399.74503 -2.57338 n-local 307.36516 302.05275 242.62703 0.79980 2.16565 1.30031 augment 3337.43578 3338.29344 3448.93949 0.32512 -1.18227 -0.27115 Kinetic 9879.56497 9862.53964 10143.24240 10.88380 -1.17134 9.34457 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.75199 -39.68394 -26.84031 0.02205 0.01938 -0.01541 ------------------------------------------------------------------------------------- Total -66.54095 -66.94075 -1.53120 -0.23345 1.78328 0.95942 in kB -34.47201 -34.67912 -0.79325 -0.12094 0.92384 0.49703 external pressure = -23.31 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 ----------------------------------------------------------------------------------------------- -.339E+00 -.475E-01 0.288E+04 0.315E+00 0.563E-01 -.287E+04 0.121E-01 -.824E-02 -.103E+01 0.985E-02 0.222E-02 -.445E-02 0.127E+00 0.313E+00 0.288E+04 -.136E+00 -.296E+00 -.288E+04 0.775E-02 -.111E-01 -.978E+00 0.451E-02 0.886E-03 -.577E-02 0.562E+00 -.475E+00 0.287E+04 -.512E+00 0.470E+00 -.287E+04 -.351E-01 0.153E-01 -.101E+01 -.124E-01 -.296E-02 -.313E-02 0.131E+01 0.104E+00 0.287E+04 -.129E+01 -.540E-01 -.287E+04 -.101E-01 -.371E-01 -.998E+00 -.816E-02 -.124E-01 -.349E-02 0.511E+00 0.135E-01 0.287E+04 -.534E+00 -.452E-01 -.287E+04 0.628E-02 0.268E-01 -.103E+01 0.147E-01 0.918E-02 -.269E-02 0.589E+00 0.158E+01 0.287E+04 -.575E+00 -.153E+01 -.287E+04 -.659E-02 -.551E-01 -.105E+01 -.629E-03 -.316E-02 -.870E-02 0.323E+00 0.617E+00 0.288E+04 -.280E+00 -.628E+00 -.287E+04 -.395E-01 0.142E-01 -.103E+01 -.510E-02 0.338E-02 -.964E-02 0.565E+00 0.424E+00 0.288E+04 -.599E+00 -.434E+00 -.288E+04 0.287E-01 -.667E-05 -.102E+01 0.102E-01 0.103E-01 -.233E-02 -.202E+00 -.429E+00 0.287E+04 0.226E+00 0.475E+00 -.287E+04 -.167E-01 -.255E-01 -.101E+01 -.304E-02 -.181E-01 0.556E-03 -.374E+00 -.116E+01 0.288E+04 0.331E+00 0.116E+01 -.287E+04 0.273E-01 0.130E-01 -.103E+01 0.129E-01 -.172E-02 0.781E-02 -.124E+01 -.103E+00 0.287E+04 0.122E+01 0.111E+00 -.287E+04 0.154E-01 0.114E-02 -.995E+00 0.670E-02 -.445E-02 -.204E-02 0.129E+00 -.123E+01 0.288E+04 -.114E+00 0.125E+01 -.288E+04 0.521E-03 -.906E-02 -.976E+00 -.103E-01 -.771E-02 0.101E-01 -.564E+00 0.752E+00 0.287E+04 0.595E+00 -.745E+00 -.287E+04 -.244E-01 -.155E-02 -.106E+01 -.100E-01 -.200E-02 -.527E-02 -.436E+00 0.295E+00 0.287E+04 0.468E+00 -.288E+00 -.287E+04 -.108E-01 -.844E-02 -.103E+01 -.170E-01 0.441E-02 0.300E-02 -.660E+00 0.347E+00 0.287E+04 0.657E+00 -.355E+00 -.287E+04 0.170E-02 -.375E-02 -.991E+00 0.453E-03 0.118E-01 0.113E-02 -.209E+00 -.315E+00 0.288E+04 0.178E+00 0.304E+00 -.288E+04 0.269E-01 0.325E-02 -.103E+01 0.745E-02 0.102E-01 0.103E-01 0.814E+00 -.208E+01 0.107E+04 -.840E+00 0.210E+01 -.107E+04 -.951E-03 -.973E-02 -.413E+00 0.218E-01 -.330E-02 -.255E-01 -.718E+00 0.529E+00 0.107E+04 0.698E+00 -.523E+00 -.107E+04 -.158E-01 -.174E-01 -.430E+00 0.167E-01 0.889E-02 -.345E-01 -.242E+01 -.181E+01 0.107E+04 0.238E+01 0.185E+01 -.107E+04 0.329E-01 -.495E-01 -.418E+00 0.256E-02 0.182E-02 -.360E-01 0.480E+01 0.663E+00 0.107E+04 -.481E+01 -.646E+00 -.107E+04 -.458E-01 -.276E-01 -.408E+00 0.251E-01 0.975E-02 -.230E-01 -.617E+00 0.159E+01 0.107E+04 0.587E+00 -.159E+01 -.107E+04 0.254E-01 -.127E-01 -.403E+00 0.725E-02 0.851E-02 -.264E-01 0.236E+01 0.435E+01 0.107E+04 -.236E+01 -.439E+01 -.107E+04 -.115E-01 -.702E-02 -.401E+00 0.112E-01 0.228E-01 -.222E-01 0.119E+01 -.634E+00 0.107E+04 -.119E+01 0.653E+00 -.107E+04 -.356E-02 -.382E-01 -.357E+00 0.413E-02 0.335E-02 -.315E-01 0.303E+01 0.297E+01 0.107E+04 -.297E+01 -.299E+01 -.107E+04 -.101E+00 -.223E-01 -.473E+00 0.190E-01 0.104E-01 -.299E-01 -.444E+01 0.948E+00 0.107E+04 0.442E+01 -.885E+00 -.107E+04 0.626E-01 -.720E-01 -.465E+00 -.244E-01 0.226E-02 -.390E-01 -.994E+00 -.640E+01 0.107E+04 0.103E+01 0.643E+01 -.107E+04 -.238E-02 -.150E-01 -.377E+00 -.230E-01 -.140E-01 -.367E-01 0.410E+00 0.100E+01 0.107E+04 -.388E+00 -.101E+01 -.107E+04 0.109E-01 -.216E-02 -.432E+00 -.176E-01 0.241E-02 -.272E-01 0.239E+01 -.672E+01 0.107E+04 -.237E+01 0.673E+01 -.107E+04 -.220E-01 0.251E-01 -.391E+00 -.146E-02 -.195E-01 -.263E-01 -.280E+01 0.380E+01 0.107E+04 0.282E+01 -.379E+01 -.107E+04 -.105E-01 -.224E-01 -.401E+00 -.836E-02 -.311E-02 -.362E-01 -.817E+00 0.583E-01 0.107E+04 0.820E+00 -.540E-01 -.107E+04 0.703E-03 0.184E-01 -.442E+00 -.443E-02 -.173E-01 -.272E-01 -.241E+01 0.542E+01 0.107E+04 0.236E+01 -.541E+01 -.107E+04 0.975E-01 -.338E-01 -.450E+00 -.218E-01 0.840E-02 -.275E-01 0.343E+00 -.279E+01 0.106E+04 -.315E+00 0.267E+01 -.106E+04 -.186E-01 0.127E+00 -.514E+00 -.696E-02 -.214E-01 -.345E-01 0.847E+01 0.193E+02 -.744E+03 -.837E+01 -.193E+02 0.744E+03 -.709E-01 -.746E-01 0.241E+00 -.188E-01 0.738E-02 -.487E-01 0.165E+02 -.544E+01 -.738E+03 -.165E+02 0.545E+01 0.738E+03 -.819E-02 -.884E-02 0.296E+00 -.672E-02 -.646E-02 -.494E-01 0.124E+02 0.117E+02 -.760E+03 -.124E+02 -.116E+02 0.760E+03 -.225E-01 -.564E-01 0.336E+00 0.272E-01 0.208E-01 -.429E-01 0.321E+01 -.315E+01 -.760E+03 -.328E+01 0.309E+01 0.759E+03 0.176E-01 0.365E-01 0.401E+00 0.354E-01 0.800E-02 -.428E-01 0.254E+01 0.147E+02 -.767E+03 -.249E+01 -.147E+02 0.766E+03 -.459E-01 -.333E-01 0.393E+00 -.870E-02 -.162E-02 -.405E-01 -.454E+01 -.663E+01 -.771E+03 0.449E+01 0.661E+01 0.771E+03 0.317E-01 0.130E-01 0.409E+00 0.255E-01 0.715E-02 -.468E-01 0.319E+01 0.631E+01 -.770E+03 -.322E+01 -.636E+01 0.770E+03 0.371E-02 0.317E-01 0.422E+00 0.156E-01 0.240E-01 -.466E-01 0.703E+01 -.778E+01 -.765E+03 -.701E+01 0.785E+01 0.765E+03 -.276E-01 -.416E-01 0.380E+00 0.288E-02 -.174E-01 -.427E-01 -.166E+02 -.755E+01 -.751E+03 0.166E+02 0.748E+01 0.751E+03 0.155E-01 0.801E-01 0.390E+00 0.755E-02 0.433E-02 -.564E-01 -.973E+01 0.158E+02 -.742E+03 0.983E+01 -.157E+02 0.742E+03 -.564E-01 -.417E-01 0.502E+00 -.272E-01 -.835E-02 -.515E-01 -.377E+01 -.759E+01 -.734E+03 0.377E+01 0.761E+01 0.734E+03 0.466E-01 -.416E-01 0.169E+00 -.361E-01 -.997E-02 -.628E-01 -.103E+02 0.750E+01 -.767E+03 0.103E+02 -.751E+01 0.767E+03 0.636E-01 -.238E-01 0.362E+00 0.188E-01 0.501E-02 -.467E-01 -.674E+01 -.178E+02 -.757E+03 0.675E+01 0.178E+02 0.757E+03 -.105E-01 -.647E-03 0.393E+00 -.368E-02 0.312E-02 -.604E-01 -.126E+01 -.129E+01 -.771E+03 0.120E+01 0.130E+01 0.770E+03 0.397E-01 -.480E-01 0.459E+00 0.774E-02 0.495E-02 -.499E-01 0.461E+01 -.244E+02 -.775E+03 -.457E+01 0.242E+02 0.775E+03 -.273E-01 0.290E+00 -.981E-02 -.250E-01 -.209E-01 -.567E-01 -.458E+01 0.680E+01 -.767E+03 0.461E+01 -.674E+01 0.767E+03 0.154E-02 -.655E-01 0.441E+00 -.148E-01 -.201E-01 -.448E-01 0.128E+02 0.629E+02 -.245E+04 -.123E+02 -.634E+02 0.245E+04 -.433E+00 0.391E+00 0.683E+00 -.330E-01 -.129E-01 -.210E-01 0.291E+02 0.631E+02 -.260E+04 -.290E+02 -.632E+02 0.260E+04 -.817E-01 0.348E-01 0.105E+01 -.654E-03 0.102E-01 -.194E-01 0.745E+02 0.581E+02 -.251E+04 -.751E+02 -.592E+02 0.250E+04 0.519E+00 0.113E+01 0.211E+01 -.393E-02 0.763E-02 -.266E-01 -.109E+02 0.744E+02 -.258E+04 0.109E+02 -.743E+02 0.258E+04 -.651E-03 -.863E-01 0.734E+00 -.185E-01 -.180E-01 -.104E-01 0.250E+02 -.914E+02 -.244E+04 -.244E+02 0.924E+02 0.244E+04 -.571E+00 -.104E+01 0.259E+01 -.355E-01 -.134E-01 -.219E-01 0.141E+02 -.266E+02 -.261E+04 -.142E+02 0.268E+02 0.261E+04 0.912E-01 -.195E+00 0.975E+00 -.215E-01 -.188E-01 -.124E-01 0.554E+02 -.261E+02 -.257E+04 -.559E+02 0.264E+02 0.257E+04 0.503E+00 -.239E+00 0.132E+01 0.898E-02 -.373E-02 -.210E-01 0.779E+01 0.705E+01 -.263E+04 -.784E+01 -.697E+01 0.263E+04 0.270E-01 -.734E-01 0.103E+01 0.137E-01 -.363E-02 -.138E-01 0.131E+02 0.165E+02 -.263E+04 -.132E+02 -.166E+02 0.263E+04 -.133E-01 0.572E-01 0.103E+01 0.172E-01 0.248E-01 -.108E-01 -.639E+01 0.141E+02 -.262E+04 0.621E+01 -.142E+02 0.262E+04 0.136E+00 -.136E-02 0.103E+01 0.329E-01 0.128E-01 -.121E-01 -.313E+02 0.209E+02 -.261E+04 0.313E+02 -.209E+02 0.261E+04 0.372E-01 -.263E-01 0.991E+00 0.203E-02 -.265E-02 -.336E-02 -.844E+02 0.265E+02 -.253E+04 0.843E+02 -.266E+02 0.253E+04 0.579E-01 0.111E+00 0.336E+00 0.539E-02 -.678E-02 -.731E-02 -.184E+02 -.328E+02 -.262E+04 0.183E+02 0.328E+02 0.262E+04 0.293E-01 0.579E-01 0.108E+01 0.209E-01 0.168E-01 -.865E-02 -.473E+02 -.835E+02 -.248E+04 0.476E+02 0.833E+02 0.248E+04 -.250E+00 0.258E+00 0.444E+00 -.852E-02 -.140E-02 -.106E-01 -.323E+01 -.622E+02 -.260E+04 0.343E+01 0.624E+02 0.260E+04 -.189E+00 -.199E+00 0.109E+01 -.128E-01 0.261E-02 -.774E-02 -.456E+02 -.310E+02 -.260E+04 0.455E+02 0.310E+02 0.260E+04 0.210E-01 0.341E-01 0.105E+01 0.360E-01 0.737E-02 -.922E-02 -.222E+02 0.317E+02 -.219E+03 0.226E+02 -.323E+02 0.212E+03 -.454E+00 0.436E+00 0.742E+01 0.153E-03 -.136E-02 0.192E-02 -.216E+02 0.644E+01 -.237E+03 0.221E+02 -.778E+01 0.232E+03 -.679E+00 0.182E+01 0.546E+01 -.316E-03 -.218E-03 0.255E-02 -.175E+02 0.451E+02 -.320E+03 0.221E+02 -.496E+02 0.324E+03 -.485E+01 0.464E+01 -.350E+01 -.180E-02 -.345E-03 0.547E-03 0.139E+02 -.906E+02 -.344E+03 -.133E+02 0.988E+02 0.348E+03 -.616E+00 -.770E+01 -.379E+01 -.198E-02 0.101E-02 0.152E-02 -.110E+03 -.254E+03 -.171E+04 0.115E+03 0.291E+03 0.171E+04 -.487E+01 -.380E+02 -.745E+01 0.704E-03 0.478E-02 0.134E-01 0.162E+03 -.165E+02 -.183E+04 -.192E+03 0.554E+00 0.181E+04 0.293E+02 0.158E+02 0.259E+02 -.135E-01 -.128E-02 0.510E-03 -.175E+03 0.246E+03 -.170E+04 0.193E+03 -.275E+03 0.173E+04 -.172E+02 0.283E+02 -.267E+02 0.404E-02 -.806E-02 0.967E-02 0.268E+03 0.840E+02 -.171E+04 -.314E+03 -.938E+02 0.172E+04 0.456E+02 0.972E+01 -.956E+01 -.624E-02 -.118E-02 0.524E-02 -.126E+03 -.544E+02 -.180E+04 0.129E+03 0.600E+02 0.182E+04 -.194E+01 -.516E+01 -.191E+02 0.107E-02 0.214E-03 0.796E-02 ----------------------------------------------------------------------------------------------- -.441E+02 -.983E+01 0.327E+02 -.284E-13 0.306E-12 0.387E-11 0.442E+02 0.984E+01 -.312E+02 -.158E-01 -.573E-02 -.146E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99200 6.36091 0.03310 -0.001737 0.002777 0.015543 9.60770 8.76181 0.03019 0.002830 0.006596 0.004384 8.22246 6.36097 0.03695 0.002142 0.007178 0.020273 6.83544 8.76178 0.03670 -0.002515 0.000256 0.032088 12.37820 3.95953 0.03532 -0.002419 0.004215 0.014314 10.99359 1.55978 0.03369 0.006993 -0.002374 0.031155 9.60800 3.96062 0.03329 -0.001332 0.007194 0.025072 2.67659 1.56064 0.02931 0.004364 0.001162 -0.001934 15.15112 8.76171 0.03968 0.004458 0.001939 0.039225 13.76360 6.36132 0.03487 -0.003081 0.007680 0.007799 12.37755 8.76161 0.03498 -0.000005 0.005418 0.013830 5.44997 6.36037 0.03507 0.005219 0.004021 0.023727 8.22151 1.55971 0.03344 -0.003237 0.003373 0.024838 6.83631 3.96024 0.03888 0.004287 0.003337 0.025411 5.44955 1.55945 0.03594 -0.000426 -0.000216 0.011984 4.06352 3.95949 0.03582 0.003378 0.001817 0.008913 12.37824 7.15841 2.33130 -0.005176 0.002959 -0.044939 10.99208 4.75780 2.33298 -0.019498 -0.002471 -0.019325 9.60559 7.16110 2.33349 -0.000503 -0.001981 -0.044768 13.76679 4.75855 2.33066 -0.022700 -0.001096 -0.078536 10.99206 9.55907 2.33362 0.002746 -0.006379 -0.037623 4.06440 2.35865 2.33239 -0.004529 -0.018382 -0.066242 8.22250 9.56067 2.32633 0.002647 -0.016474 -0.024640 12.38212 2.35784 2.33460 -0.022965 -0.025041 -0.050781 8.21763 4.76108 2.33799 0.021890 -0.006687 -0.031724 6.83210 7.15629 2.33923 0.010649 0.006775 -0.025853 5.44842 4.75895 2.33841 0.015555 -0.007032 -0.076304 15.15320 7.15452 2.33790 0.000604 0.018118 -0.039691 9.60809 2.35767 2.33100 0.006696 -0.014378 -0.025552 13.76405 9.55813 2.33389 -0.001478 0.005211 -0.025716 6.83207 2.35962 2.33601 0.026225 -0.015972 -0.039475 16.53704 9.54953 2.34301 0.001722 -0.007845 -0.002591 5.45443 3.15277 4.59227 0.015607 -0.027743 -0.071939 4.05889 5.55032 4.58041 -0.005355 -0.012528 -0.051892 2.67381 3.15068 4.58446 -0.061541 -0.030868 -0.094527 12.37325 5.54896 4.58148 -0.021469 -0.011164 -0.041171 6.83936 0.75576 4.58928 -0.001026 -0.007527 -0.014202 10.99130 7.95120 4.58709 0.005277 -0.002220 -0.014534 4.06248 0.75140 4.58518 -0.003142 0.000590 -0.013647 13.76397 7.95794 4.58525 -0.003285 0.010194 -0.018241 9.60450 5.54684 4.59432 -0.007243 0.015134 -0.018707 8.22771 3.15209 4.59164 0.018125 -0.011122 -0.023171 6.83542 5.55253 4.59861 0.009127 -0.025687 -0.047626 10.98789 3.15286 4.59409 -0.005394 -0.022527 -0.022652 8.22139 7.95446 4.58727 -0.000085 -0.015708 -0.001681 1.28759 0.75200 4.58475 -0.007326 -0.027480 0.000893 5.45077 7.93622 4.61831 -0.007483 0.000325 0.005601 9.60672 0.75369 4.58946 0.018894 -0.022711 -0.004235 6.85101 3.92321 6.88451 -0.004567 -0.036765 0.004823 5.45067 1.53703 6.88100 -0.001400 -0.029845 0.047053 4.03973 3.90988 6.83938 -0.043085 -0.036807 -0.067401 8.22049 1.54471 6.90050 0.007285 -0.028409 0.009431 5.44155 6.32907 6.88395 0.016800 -0.023583 -0.010189 15.14147 8.75584 6.88503 -0.010557 -0.012120 0.068982 13.73653 6.35356 6.85049 -0.014194 -0.010911 -0.010133 12.37306 8.75046 6.88044 -0.012296 0.003043 0.041416 2.67249 1.53596 6.88022 -0.029165 -0.038235 0.034386 12.36624 3.94233 6.88270 -0.017933 -0.004681 0.040337 10.98889 1.54474 6.88272 -0.006134 -0.012240 0.059186 9.60538 3.93827 6.91668 0.005924 0.002362 0.051407 9.60474 8.74113 6.88028 0.001344 -0.001744 0.036577 8.22862 6.34122 6.89255 0.007968 0.017928 -0.077129 6.84198 8.75059 6.88312 -0.004069 0.001885 0.063904 10.98683 6.34208 6.88269 -0.013769 0.009062 0.044179 8.56300 3.26904 9.48741 -0.033178 -0.248200 0.097031 8.13858 5.37821 8.93032 -0.201923 0.474758 0.837702 5.51384 4.83728 9.50156 -0.213410 0.138963 0.214864 4.93998 6.28357 9.47369 -0.088999 0.472882 0.521128 8.03276 5.73115 9.91295 0.038339 -0.668786 -1.136877 4.85453 5.42648 9.03664 0.236067 -0.174289 0.013092 8.52580 3.29470 10.48484 -0.013127 0.030708 -0.891707 6.28726 4.31335 11.12588 0.045614 -0.037971 -1.090722 7.73059 4.59693 11.03423 0.373980 0.440336 1.867527 ----------------------------------------------------------------------------------- total drift: -0.000656 0.000238 0.006725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0335737004 eV energy without entropy= -455.0328864758 energy(sigma->0) = -455.03334463 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.214 7.202 7.790 5 0.375 0.214 7.203 7.791 6 0.375 0.212 7.203 7.791 7 0.375 0.213 7.203 7.791 8 0.374 0.213 7.203 7.791 9 0.375 0.214 7.201 7.790 10 0.374 0.213 7.203 7.790 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.202 7.790 14 0.375 0.214 7.202 7.790 15 0.375 0.214 7.202 7.790 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.196 7.835 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.199 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.198 7.836 26 0.365 0.273 7.197 7.835 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.197 7.836 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.196 7.835 32 0.365 0.272 7.197 7.834 33 0.366 0.275 7.198 7.839 34 0.367 0.276 7.201 7.843 35 0.367 0.276 7.196 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.197 7.838 41 0.365 0.273 7.200 7.837 42 0.366 0.273 7.200 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.200 7.839 45 0.365 0.273 7.201 7.839 46 0.366 0.273 7.198 7.837 47 0.367 0.276 7.189 7.831 48 0.366 0.273 7.199 7.838 49 0.376 0.217 7.219 7.812 50 0.376 0.216 7.203 7.795 51 0.370 0.213 7.218 7.801 52 0.377 0.218 7.201 7.796 53 0.357 0.226 7.195 7.778 54 0.375 0.213 7.208 7.796 55 0.375 0.213 7.212 7.801 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.204 7.795 59 0.376 0.216 7.201 7.794 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.794 62 0.378 0.221 7.216 7.815 63 0.374 0.213 7.207 7.794 64 0.376 0.216 7.202 7.794 65 1.132 0.612 0.333 2.076 66 1.079 0.594 0.292 1.966 67 1.129 0.646 0.336 2.110 68 1.185 0.645 0.362 2.191 69 0.152 0.629 0.000 0.781 70 0.148 0.640 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.154 0.626 0.000 0.780 73 0.518 0.674 0.103 1.294 -------------------------------------------------- tot 29.33 21.33 462.28 512.94 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 0.000 -0.000 -0.000 67 -0.000 -0.000 0.000 -0.000 68 -0.000 0.000 0.000 -0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5200.404 User time (sec): 4148.154 System time (sec): 1052.249 Elapsed time (sec): 5202.698 Maximum memory used (kb): 215944. Average memory used (kb): N/A Minor page faults: 191935 Major page faults: 0 Voluntary context switches: 3125