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 2024.09.27 23:34:40 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 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 17 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 24 2.77 20 2.77 21 2.77 15 2.80 8 2.81 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78 32 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77 47 2.77 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78 43 2.78 53 2.79 55 2.80 51 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77 33 2.77 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77 31 2.77 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 22 2.77 21 2.77 37 2.77 46 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 25 2.76 19 2.76 62 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78 43 2.78 49 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.79 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77 43 2.79 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77 26 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 44 2.77 32 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.71 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.82 51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79 62 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80 41 2.80 61 0.411 0.913 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.235- 66 2.19 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.532 0.413 0.322- 69 0.90 66 1.53 66 0.453 0.560 0.301- 69 0.91 65 1.53 62 2.19 49 2.71 67 0.248 0.506 0.328- 70 0.97 68 1.54 68 0.105 0.639 0.327- 70 0.97 67 1.54 69 0.451 0.494 0.319- 65 0.90 66 0.91 70 0.152 0.541 0.320- 68 0.97 67 0.97 71 0.601 0.365 0.379- 72 0.331 0.498 0.394- 73 0.480 0.427 0.407- 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660861800 0.663083690 0.000660000 0.411087140 0.913043910 0.000510150 0.411035060 0.663127100 0.000616060 0.160825800 0.913132620 0.000817640 0.910883620 0.412928780 0.000702280 0.911205280 0.162740390 0.001014680 0.661125000 0.412904200 0.000731430 0.161096270 0.163087360 0.000773930 0.910875410 0.913044400 0.000968490 0.910605030 0.663195100 0.000540270 0.660871070 0.912942290 0.000736250 0.160828550 0.663107480 0.000493580 0.661101490 0.162683000 0.000885120 0.411201280 0.412791220 0.000632200 0.411087610 0.162836550 0.000921200 0.161028070 0.412828150 0.000607760 0.744474350 0.745894890 0.079771900 0.744866160 0.495610830 0.079696230 0.494581590 0.746215210 0.079607880 0.994546220 0.495861120 0.079460590 0.494704520 0.995794690 0.079943490 0.244983720 0.246203880 0.079995690 0.244674300 0.996426480 0.079618570 0.995166040 0.245766470 0.079940840 0.494746120 0.495801740 0.079454000 0.244386370 0.745972820 0.079485830 0.244643690 0.495714130 0.079371610 0.994554210 0.745723260 0.079640380 0.744967030 0.245450660 0.079839980 0.744450950 0.995821960 0.080034460 0.494651600 0.245822290 0.079910470 0.994858280 0.995471270 0.080226950 0.328484060 0.328704210 0.157578770 0.077873110 0.578548370 0.156719150 0.078246030 0.328591650 0.157603210 0.828031590 0.578284570 0.157275890 0.578082070 0.078857880 0.157875230 0.578006470 0.828939480 0.157656230 0.327936520 0.079237580 0.157753470 0.827788110 0.829420950 0.157483120 0.578866340 0.578596340 0.156991750 0.579173240 0.328328700 0.157183450 0.328329270 0.578947190 0.156568870 0.829245330 0.327659870 0.157467950 0.327113970 0.830778770 0.156860340 0.078083310 0.078969770 0.157847660 0.078120790 0.828835130 0.157672240 0.828421020 0.078596380 0.157935870 0.412014910 0.411101290 0.235350270 0.411666790 0.160915860 0.237088370 0.159861070 0.411526930 0.235877730 0.661902880 0.161421200 0.236985890 0.161187750 0.662537970 0.235138100 0.911060350 0.912020350 0.237165100 0.909548820 0.662736710 0.235552460 0.661221880 0.912058900 0.237050490 0.161283590 0.161305480 0.237081710 0.911007950 0.411670330 0.236757540 0.911593360 0.161485230 0.237225170 0.663202300 0.411434930 0.235956660 0.411347390 0.912533810 0.236838260 0.411885310 0.664599850 0.234528060 0.161495190 0.912464200 0.236920350 0.661538750 0.662190300 0.236748770 0.531584000 0.413196840 0.321984490 0.452900580 0.559854450 0.301379490 0.247991580 0.505583520 0.328076440 0.104674120 0.638749300 0.327238310 0.451153610 0.493716840 0.319251990 0.151629990 0.540879950 0.319654900 0.600723970 0.365042220 0.378550160 0.330961520 0.497923630 0.394145430 0.479951630 0.427044570 0.407152130 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 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 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 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) 0.66086180 0.66308369 0.00066000 0.41108714 0.91304391 0.00051015 0.41103506 0.66312710 0.00061606 0.16082580 0.91313262 0.00081764 0.91088362 0.41292878 0.00070228 0.91120528 0.16274039 0.00101468 0.66112500 0.41290420 0.00073143 0.16109627 0.16308736 0.00077393 0.91087541 0.91304440 0.00096849 0.91060503 0.66319510 0.00054027 0.66087107 0.91294229 0.00073625 0.16082855 0.66310748 0.00049358 0.66110149 0.16268300 0.00088512 0.41120128 0.41279122 0.00063220 0.41108761 0.16283655 0.00092120 0.16102807 0.41282815 0.00060776 0.74447435 0.74589489 0.07977190 0.74486616 0.49561083 0.07969623 0.49458159 0.74621521 0.07960788 0.99454622 0.49586112 0.07946059 0.49470452 0.99579469 0.07994349 0.24498372 0.24620388 0.07999569 0.24467430 0.99642648 0.07961857 0.99516604 0.24576647 0.07994084 0.49474612 0.49580174 0.07945400 0.24438637 0.74597282 0.07948583 0.24464369 0.49571413 0.07937161 0.99455421 0.74572326 0.07964038 0.74496703 0.24545066 0.07983998 0.74445095 0.99582196 0.08003446 0.49465160 0.24582229 0.07991047 0.99485828 0.99547127 0.08022695 0.32848406 0.32870421 0.15757877 0.07787311 0.57854837 0.15671915 0.07824603 0.32859165 0.15760321 0.82803159 0.57828457 0.15727589 0.57808207 0.07885788 0.15787523 0.57800647 0.82893948 0.15765623 0.32793652 0.07923758 0.15775347 0.82778811 0.82942095 0.15748312 0.57886634 0.57859634 0.15699175 0.57917324 0.32832870 0.15718345 0.32832927 0.57894719 0.15656887 0.82924533 0.32765987 0.15746795 0.32711397 0.83077877 0.15686034 0.07808331 0.07896977 0.15784766 0.07812079 0.82883513 0.15767224 0.82842102 0.07859638 0.15793587 0.41201491 0.41110129 0.23535027 0.41166679 0.16091586 0.23708837 0.15986107 0.41152693 0.23587773 0.66190288 0.16142120 0.23698589 0.16118775 0.66253797 0.23513810 0.91106035 0.91202035 0.23716510 0.90954882 0.66273671 0.23555246 0.66122188 0.91205890 0.23705049 0.16128359 0.16130548 0.23708171 0.91100795 0.41167033 0.23675754 0.91159336 0.16148523 0.23722517 0.66320230 0.41143493 0.23595666 0.41134739 0.91253381 0.23683826 0.41188531 0.66459985 0.23452806 0.16149519 0.91246420 0.23692035 0.66153875 0.66219030 0.23674877 0.53158400 0.41319684 0.32198449 0.45290058 0.55985445 0.30137949 0.24799158 0.50558352 0.32807644 0.10467412 0.63874930 0.32723831 0.45115361 0.49371684 0.31925199 0.15162999 0.54087995 0.31965490 0.60072397 0.36504222 0.37855016 0.33096152 0.49792363 0.39414543 0.47995163 0.42704457 0.40715213 position of ions in cartesian coordinates (Angst): 11.00267887 6.36662221 0.01917459 9.61909421 8.76662437 0.01482109 8.23311565 6.36703902 0.01789803 6.84496374 8.76747613 0.02375441 12.38792451 3.96475073 0.02040293 11.00458408 1.56255778 0.02947890 9.61873963 3.96451472 0.02124981 2.69012459 1.56588923 0.02248453 15.16019904 8.76662908 0.02813697 13.77217445 6.36769192 0.01569615 12.38786011 8.76564867 0.02138984 5.45899256 6.36685063 0.01433969 8.23139046 1.56200675 0.02571487 6.84723427 3.96342994 0.01836693 5.46036300 1.56348107 0.02676308 4.07379386 3.96378453 0.01765689 12.38874245 7.16173697 2.31756609 11.00564943 4.75862544 2.31536769 9.61998232 7.16481253 2.31280091 13.77521453 4.76102861 2.30852178 11.00487641 9.56115900 2.32255119 4.08092849 2.36393553 2.32406773 8.23631889 9.56722516 2.31311148 12.39569941 2.35973572 2.32247420 8.23365209 4.76045847 2.30833033 6.84474949 7.16248521 2.30925507 5.46030602 4.75961728 2.30593670 15.16040120 7.16008906 2.31374512 9.62001756 2.35670346 2.31954398 13.77394105 9.56142084 2.32519409 6.84685576 2.36027168 2.32159188 16.54823781 9.55805367 2.33078639 5.46402473 3.15606545 4.57804332 4.07052483 5.55495326 4.55306929 2.68903697 3.15498470 4.57875336 12.38599384 5.55242037 4.56924393 6.84628223 0.75715681 4.58665620 11.00348334 7.95909262 4.58029372 4.07504861 0.76080251 4.58311878 13.77545618 7.96371548 4.57526446 9.62525214 5.55541384 4.56098897 8.24130875 3.15245998 4.56655832 6.84951785 5.55878254 4.54870329 11.01012515 3.14603818 4.57482373 8.23205952 7.97675263 4.55717120 1.30346669 0.75823112 4.58585522 5.46072279 7.95809070 4.58075885 9.62031530 0.75464601 4.58841794 6.84688686 3.94720402 6.83749297 5.45613706 1.54503949 6.88798896 4.05364220 3.95129081 6.85281695 8.23328067 1.54989153 6.88501167 5.45981793 6.36138246 6.83132892 15.15657268 8.75679662 6.89021815 13.75792330 6.36329067 6.84336707 12.38685248 8.75716676 6.88688846 2.68232363 1.54878044 6.88779547 12.38232679 3.95266767 6.87837755 11.00192877 1.55050632 6.89196333 9.63362563 3.95040747 6.85511006 9.61915186 8.76172663 6.88072266 8.25070640 6.38117968 6.81360578 6.84867985 8.76105827 6.88310758 11.00523168 6.35804430 6.87812276 8.18415387 3.96732452 9.35442600 8.12478775 5.37546290 8.75580106 5.55213420 4.85437859 9.53141184 4.70138573 6.13297468 9.50706215 7.73878879 4.74044023 9.27504029 4.67944695 5.19327855 9.28674580 8.68375905 3.50496618 10.99779514 6.42955134 4.78083188 11.45087535 7.68847519 4.10028400 11.82875135 -------------------------------------------------------------------------------------------------------- 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 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4230570E+04 (-0.2539109E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14429.011137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003032 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532434 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403583.11563970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07081938 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00040352 eigenvalues EBANDS = 2462.65704512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.56990963 eV energy without entropy = 4230.57031314 energy(sigma->0) = 4230.57004413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4333372E+04 (-0.3928539E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14429.011137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003032 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532434 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403583.11563970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07081938 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00284446 eigenvalues EBANDS = -1870.71231279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.80188923 eV energy without entropy = -102.79904477 energy(sigma->0) = -102.80094108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3236525E+03 (-0.3023425E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14429.011137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003032 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532434 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403583.11563970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07081938 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00916725 eigenvalues EBANDS = -2194.37678113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.45434585 eV energy without entropy = -426.46351310 energy(sigma->0) = -426.45740160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.8459975E+01 (-0.8360019E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14429.011137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003032 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532434 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403583.11563970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07081938 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01056106 eigenvalues EBANDS = -2202.83815026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91432118 eV energy without entropy = -434.92488224 energy(sigma->0) = -434.91784153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.3039214E+00 (-0.3031549E+00) number of electron 674.0000008 magnetization 69.8684395 augmentation part 188.3867612 magnetization 53.6669676 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14429.011137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99744E+01 rms(broyden)= 0.99740E+01 rms(prec ) = 0.10051E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532434 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403583.11563970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07081938 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01057843 eigenvalues EBANDS = -2203.14208908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.21824263 eV energy without entropy = -435.22882105 energy(sigma->0) = -435.22176877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9723 total energy-change (2. order) : 0.4640317E+02 (-0.1131950E+02) number of electron 674.0000009 magnetization 67.2464426 augmentation part 199.5475601 magnetization 50.5811387 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.849484 electrons x Angstroem Tr[quadrupol] -14416.164695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021111 eV added-field ion interaction 12.218939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73466E+01 rms(broyden)= 0.73460E+01 rms(prec ) = 0.79269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8885 0.8885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.85011993 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -402749.66589925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.95316330 PAW double counting = 52100.21422859 -50392.25135801 entropy T*S EENTRO = 0.00712864 eigenvalues EBANDS = -2917.37329298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.81506947 eV energy without entropy = -388.82219811 energy(sigma->0) = -388.81744568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11431 total energy-change (2. order) :-0.4386279E+03 (-0.4698453E+02) number of electron 674.0000007 magnetization 65.7706014 augmentation part 181.5691847 magnetization 46.3490112 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -6.761865 electrons x Angstroem Tr[quadrupol] -14435.697704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.337647 eV added-field ion interaction -97.262405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15197E+02 rms(broyden)= 0.15197E+02 rms(prec ) = 0.20508E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5884 1.0382 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.05224036 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403560.56461343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.91178287 PAW double counting = 55874.72278776 -54198.22359009 entropy T*S EENTRO = -0.00919335 eigenvalues EBANDS = -2395.78321232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -827.44295788 eV energy without entropy = -827.43376453 energy(sigma->0) = -827.43989343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9960 total energy-change (2. order) : 0.3325660E+03 (-0.1092821E+02) number of electron 674.0000009 magnetization 62.8987090 augmentation part 195.3969815 magnetization 50.8549028 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.520850 electrons x Angstroem Tr[quadrupol] -14432.699064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.067668 eV added-field ion interaction 35.488834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91584E+01 rms(broyden)= 0.91581E+01 rms(prec ) = 0.10255E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6129 1.3635 0.3098 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.07345862 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403373.50608938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.89344452 PAW double counting = 57790.64832609 -56138.20750925 entropy T*S EENTRO = -0.00855580 eigenvalues EBANDS = -2360.22083642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.87692130 eV energy without entropy = -494.86836551 energy(sigma->0) = -494.87406937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.6140013E+02 (-0.6718684E+01) number of electron 674.0000008 magnetization 59.9594770 augmentation part 199.2871810 magnetization 50.0189485 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.095132 electrons x Angstroem Tr[quadrupol] -14413.186962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035087 eV added-field ion interaction -32.089715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63701E+01 rms(broyden)= 0.63697E+01 rms(prec ) = 0.87826E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 1.7013 0.6837 0.3616 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.52749050 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -402754.19104451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14493133 PAW double counting = 60605.48784060 -58983.39536801 entropy T*S EENTRO = -0.00370017 eigenvalues EBANDS = -2824.49777777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47678772 eV energy without entropy = -433.47308756 energy(sigma->0) = -433.47555433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) : 0.5936094E+02 (-0.3917207E+01) number of electron 674.0000009 magnetization 57.6862510 augmentation part 199.9991958 magnetization 41.4890430 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.124267 electrons x Angstroem Tr[quadrupol] -14440.806069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.132016 eV added-field ion interaction -74.921649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30309E+01 rms(broyden)= 0.30308E+01 rms(prec ) = 0.42214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7239 1.8174 0.6697 0.6697 0.3401 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.59862781 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403415.25477267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.80787875 PAW double counting = 61242.87426959 -59615.48288190 entropy T*S EENTRO = 0.01165808 eigenvalues EBANDS = -2071.12147240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.11585244 eV energy without entropy = -374.12751052 energy(sigma->0) = -374.11973846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10414 total energy-change (2. order) :-0.1447176E+02 (-0.1906547E+01) number of electron 674.0000009 magnetization 56.2872474 augmentation part 200.7044074 magnetization 40.6778298 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.141075 electrons x Angstroem Tr[quadrupol] -14446.009865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction -4.975619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45153E+01 rms(broyden)= 0.45145E+01 rms(prec ) = 0.60849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7178 2.1746 0.7089 0.5029 0.5029 0.1229 0.2943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.67609149 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403448.01086081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89244507 PAW double counting = 61892.81496964 -60269.61521782 entropy T*S EENTRO = -0.00750022 eigenvalues EBANDS = -2115.78837547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.58760781 eV energy without entropy = -388.58010759 energy(sigma->0) = -388.58510774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9946 total energy-change (2. order) : 0.1554387E+02 (-0.4974968E+00) number of electron 674.0000009 magnetization 55.2447237 augmentation part 200.8597534 magnetization 40.0368351 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.083682 electrons x Angstroem Tr[quadrupol] -14440.744562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -2.701724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25027E+01 rms(broyden)= 0.25025E+01 rms(prec ) = 0.31047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6724 2.0380 0.5305 0.5305 0.6014 0.6014 0.1228 0.2822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95036340 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403355.24058287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64031052 PAW double counting = 62511.34356754 -60895.49786888 entropy T*S EENTRO = -0.01108372 eigenvalues EBANDS = -2187.67928038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.04373408 eV energy without entropy = -373.03265036 energy(sigma->0) = -373.04003951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.1757472E+01 (-0.1966256E+00) number of electron 674.0000009 magnetization 54.2758990 augmentation part 201.1916306 magnetization 38.2632334 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.163407 electrons x Angstroem Tr[quadrupol] -14435.247625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000781 eV added-field ion interaction 4.300622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17378E+01 rms(broyden)= 0.17378E+01 rms(prec ) = 0.21523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6417 2.0640 0.6442 0.6442 0.4991 0.4991 0.1229 0.3937 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.95213359 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403228.59707968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21093007 PAW double counting = 62281.18279046 -60663.15441001 entropy T*S EENTRO = -0.01110960 eigenvalues EBANDS = -2321.32035719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.28626205 eV energy without entropy = -371.27515245 energy(sigma->0) = -371.28255885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) :-0.2535247E+01 (-0.1265684E+00) number of electron 674.0000009 magnetization 52.0588432 augmentation part 201.0929660 magnetization 36.0454813 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.256374 electrons x Angstroem Tr[quadrupol] -14432.237726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001923 eV added-field ion interaction 7.512315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13212E+01 rms(broyden)= 0.13211E+01 rms(prec ) = 0.14673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6539 2.1236 0.8329 0.8329 0.5556 0.4566 0.4566 0.1229 0.2886 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.16268421 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403170.89446150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.18708821 PAW double counting = 62337.38309270 -60719.57808915 entropy T*S EENTRO = -0.00750506 eigenvalues EBANDS = -2381.52515910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.82150939 eV energy without entropy = -373.81400433 energy(sigma->0) = -373.81900770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.6523085E+01 (-0.1744228E+00) number of electron 674.0000009 magnetization 49.8899201 augmentation part 201.1169051 magnetization 34.6532940 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.284540 electrons x Angstroem Tr[quadrupol] -14427.830935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002369 eV added-field ion interaction 15.978324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15048E+01 rms(broyden)= 0.15047E+01 rms(prec ) = 0.18062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 2.0866 0.8750 0.8750 0.6740 0.6740 0.5299 0.5299 0.1229 0.2679 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.62824789 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403091.48825138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.69615073 PAW double counting = 62535.36239981 -60918.74247195 entropy T*S EENTRO = -0.01815648 eigenvalues EBANDS = -2470.23335307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34459414 eV energy without entropy = -380.32643766 energy(sigma->0) = -380.33854198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) :-0.4276899E+01 (-0.2022349E+00) number of electron 674.0000009 magnetization 47.9155460 augmentation part 200.6788458 magnetization 32.3268667 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.113393 electrons x Angstroem Tr[quadrupol] -14429.020901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 7.382556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12935E+01 rms(broyden)= 0.12935E+01 rms(prec ) = 0.15852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6975 2.1610 0.9870 0.9870 0.7035 0.7035 0.7925 0.1229 0.3593 0.3593 0.2990 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03447283 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403149.92495223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.17575036 PAW double counting = 62470.62058640 -60851.05514996 entropy T*S EENTRO = -0.00693623 eigenvalues EBANDS = -2407.91610488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.62149340 eV energy without entropy = -384.61455717 energy(sigma->0) = -384.61918132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10675 total energy-change (2. order) :-0.3001739E+01 (-0.1264972E+00) number of electron 674.0000009 magnetization 45.3874229 augmentation part 200.3168140 magnetization 30.1297957 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.040322 electrons x Angstroem Tr[quadrupol] -14430.730989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 1.422118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10294E+01 rms(broyden)= 0.10294E+01 rms(prec ) = 0.12662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7324 2.3164 1.2985 1.2985 0.6955 0.6955 0.7806 0.4254 0.4254 0.1229 0.2844 0.2516 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07436314 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403213.41596875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99477043 PAW double counting = 62469.90474553 -60849.14798549 entropy T*S EENTRO = -0.00514030 eigenvalues EBANDS = -2340.47885710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.62323223 eV energy without entropy = -387.61809193 energy(sigma->0) = -387.62151880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11009 total energy-change (2. order) :-0.4036297E+01 (-0.1232493E+00) number of electron 674.0000009 magnetization 43.2449949 augmentation part 200.2295706 magnetization 28.7311077 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.034663 electrons x Angstroem Tr[quadrupol] -14431.362757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.843065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96550E+00 rms(broyden)= 0.96548E+00 rms(prec ) = 0.12119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 2.1850 2.0334 1.0398 0.7216 0.7216 0.7088 0.4709 0.4709 0.1229 0.3456 0.2611 0.2611 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80919247 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403234.92290711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.15017181 PAW double counting = 62462.18076585 -60841.43111275 entropy T*S EENTRO = -0.00660256 eigenvalues EBANDS = -2316.88987721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.65952920 eV energy without entropy = -391.65292663 energy(sigma->0) = -391.65732834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10990 total energy-change (2. order) :-0.2955668E+01 (-0.9465292E-01) number of electron 674.0000009 magnetization 41.6935189 augmentation part 200.3041725 magnetization 28.0605494 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.020545 electrons x Angstroem Tr[quadrupol] -14430.987187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.153710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73539E+00 rms(broyden)= 0.73538E+00 rms(prec ) = 0.89605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 2.2855 2.0953 0.7689 0.7689 0.9226 0.7684 0.5104 0.5104 0.1229 0.3316 0.3316 0.2911 0.2238 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49857055 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403219.09513681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.83877385 PAW double counting = 62355.32228427 -60734.03010058 entropy T*S EENTRO = -0.00972126 eigenvalues EBANDS = -2334.59070738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.61519706 eV energy without entropy = -394.60547579 energy(sigma->0) = -394.61195663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10505 total energy-change (2. order) :-0.2061447E+01 (-0.3696997E-01) number of electron 674.0000009 magnetization 40.0639490 augmentation part 200.4024254 magnetization 27.1019610 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.067287 electrons x Angstroem Tr[quadrupol] -14430.413281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 3.577747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67396E+00 rms(broyden)= 0.67395E+00 rms(prec ) = 0.78619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7194 2.5028 1.9367 0.8339 0.8339 0.8641 0.8641 0.5407 0.5407 0.3794 0.3794 0.1229 0.2942 0.2571 0.2485 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.22990731 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403197.05948982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.13604868 PAW double counting = 62293.01815553 -60671.59508880 entropy T*S EENTRO = -0.01567699 eigenvalues EBANDS = -2361.84134013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.67664391 eV energy without entropy = -396.66096692 energy(sigma->0) = -396.67141825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.1751258E+01 (-0.3644123E-01) number of electron 674.0000009 magnetization 37.0074115 augmentation part 200.4675180 magnetization 24.7893081 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.138431 electrons x Angstroem Tr[quadrupol] -14429.842504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction 7.360524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69590E+00 rms(broyden)= 0.69590E+00 rms(prec ) = 0.80998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7625 2.7047 1.9836 1.1269 1.1269 0.7074 0.7074 0.7453 0.7453 0.4785 0.4785 0.1229 0.3446 0.2808 0.2454 0.1930 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.01225630 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403179.26244649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.83751500 PAW double counting = 62259.16841270 -60637.80148725 entropy T*S EENTRO = -0.01601619 eigenvalues EBANDS = -2383.81697625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.42790188 eV energy without entropy = -398.41188569 energy(sigma->0) = -398.42256315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12023 total energy-change (2. order) :-0.2520260E+01 (-0.8603594E-01) number of electron 674.0000009 magnetization 33.5040815 augmentation part 200.4971197 magnetization 22.3979120 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.198033 electrons x Angstroem Tr[quadrupol] -14429.326154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001147 eV added-field ion interaction 9.347926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73530E+00 rms(broyden)= 0.73529E+00 rms(prec ) = 0.85212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8151 3.1144 2.3057 1.4010 1.4010 0.7479 0.7479 0.7245 0.5517 0.5517 0.5165 0.1229 0.3767 0.3767 0.2817 0.2394 0.1932 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.99907169 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403166.97891817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.11057381 PAW double counting = 62180.74632681 -60558.95602224 entropy T*S EENTRO = -0.01328292 eigenvalues EBANDS = -2399.30675080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.94816151 eV energy without entropy = -400.93487859 energy(sigma->0) = -400.94373387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12333 total energy-change (2. order) :-0.2517203E+01 (-0.9803571E-01) number of electron 674.0000009 magnetization 29.0618248 augmentation part 200.3835938 magnetization 19.2354445 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.157310 electrons x Angstroem Tr[quadrupol] -14429.878643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000724 eV added-field ion interaction 6.956290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59613E+00 rms(broyden)= 0.59613E+00 rms(prec ) = 0.66258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 4.7118 2.2454 1.5639 1.5639 0.7767 0.7767 0.7753 0.5691 0.5691 0.5970 0.3964 0.3964 0.1229 0.2870 0.2762 0.2400 0.1930 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60785875 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403179.47995799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.39527295 PAW double counting = 62061.80608210 -60438.86931641 entropy T*S EENTRO = -0.01392265 eigenvalues EBANDS = -2386.36222138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.46536431 eV energy without entropy = -403.45144166 energy(sigma->0) = -403.46072343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12723 total energy-change (2. order) :-0.3279649E+01 (-0.1148414E+00) number of electron 674.0000009 magnetization 25.9418205 augmentation part 200.2538059 magnetization 17.7856983 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.066301 electrons x Angstroem Tr[quadrupol] -14431.178099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 2.931859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53318E+00 rms(broyden)= 0.53317E+00 rms(prec ) = 0.56203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 5.6448 2.2600 1.6099 1.6099 0.7899 0.7899 0.6906 0.6906 0.5829 0.5829 0.4085 0.4085 0.1229 0.3078 0.2846 0.2468 0.2273 0.1931 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58402317 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403202.94784026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.85296616 PAW double counting = 61971.29126174 -60347.75252215 entropy T*S EENTRO = -0.02050894 eigenvalues EBANDS = -2360.20323376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.74501374 eV energy without entropy = -406.72450479 energy(sigma->0) = -406.73817742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11767 total energy-change (2. order) :-0.2108115E+01 (-0.4935229E-01) number of electron 674.0000009 magnetization 24.4043634 augmentation part 200.1912970 magnetization 17.5604065 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.023363 electrons x Angstroem Tr[quadrupol] -14432.341914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.033098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47416E+00 rms(broyden)= 0.47415E+00 rms(prec ) = 0.48110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 5.8815 2.3016 1.6417 1.6417 0.7963 0.7963 0.6785 0.6785 0.5903 0.5903 0.4156 0.4156 0.1229 0.2968 0.2968 0.2727 0.2347 0.1929 0.2043 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61917826 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403221.53471525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09368384 PAW double counting = 61912.52245872 -60288.72968310 entropy T*S EENTRO = -0.02767883 eigenvalues EBANDS = -2338.24721289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85312894 eV energy without entropy = -408.82545012 energy(sigma->0) = -408.84390267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.1197885E+01 (-0.1229852E-01) number of electron 674.0000009 magnetization 23.1513605 augmentation part 200.1594101 magnetization 17.0443152 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.106396 electrons x Angstroem Tr[quadrupol] -14433.112998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction -4.704874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46345E+00 rms(broyden)= 0.46344E+00 rms(prec ) = 0.46750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 5.9016 2.3058 1.6440 1.6440 0.7967 0.7967 0.6763 0.6763 0.5908 0.5908 0.4118 0.4118 0.1229 0.2903 0.2903 0.2705 0.2315 0.1929 0.2053 0.1616 0.0615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94708724 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403234.09612836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05038594 PAW double counting = 61879.49313369 -60255.52621744 entropy T*S EENTRO = -0.02931462 eigenvalues EBANDS = -2322.34080088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05101412 eV energy without entropy = -410.02169951 energy(sigma->0) = -410.04124259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.6022097E+00 (-0.6392877E-02) number of electron 674.0000009 magnetization 22.4282377 augmentation part 200.1462992 magnetization 16.9237315 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.156437 electrons x Angstroem Tr[quadrupol] -14433.773003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000716 eV added-field ion interaction -5.517439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46906E+00 rms(broyden)= 0.46906E+00 rms(prec ) = 0.47398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 5.8369 2.3001 1.6345 1.6345 0.7970 0.7970 0.6768 0.6768 0.5928 0.5928 0.3558 0.4274 0.4274 0.1229 0.2995 0.2995 0.2705 0.2451 0.2451 0.1948 0.1948 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.13413807 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403242.65137069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53505332 PAW double counting = 61854.13572066 -60230.04720139 entropy T*S EENTRO = -0.03016212 eigenvalues EBANDS = -2313.18024197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65322382 eV energy without entropy = -410.62306170 energy(sigma->0) = -410.64316978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.2642922E+00 (-0.1856478E-02) number of electron 674.0000009 magnetization 24.9997786 augmentation part 200.1353726 magnetization 19.8846937 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.183098 electrons x Angstroem Tr[quadrupol] -14434.130903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000981 eV added-field ion interaction -5.911453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47836E+00 rms(broyden)= 0.47836E+00 rms(prec ) = 0.48324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9411 5.7347 2.3743 2.2236 1.5656 1.5656 0.8048 0.8048 0.7718 0.7718 0.6590 0.6590 0.5708 0.5708 0.4037 0.4037 0.1229 0.3021 0.2811 0.2501 0.2377 0.1931 0.2005 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73985905 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403247.12204129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29391054 PAW double counting = 61846.13603723 -60222.01980410 entropy T*S EENTRO = -0.02981617 eigenvalues EBANDS = -2308.36650158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91751601 eV energy without entropy = -410.88769984 energy(sigma->0) = -410.90757728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12099 total energy-change (2. order) : 0.4211843E+00 (-0.8496793E-02) number of electron 674.0000009 magnetization 27.9097731 augmentation part 200.1752315 magnetization 21.3184552 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.098174 electrons x Angstroem Tr[quadrupol] -14433.077505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -3.755444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47148E+00 rms(broyden)= 0.47148E+00 rms(prec ) = 0.48088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 5.8354 3.7412 2.2380 1.5372 1.5372 0.9949 0.9949 0.7882 0.7882 0.6355 0.6355 0.5789 0.5789 0.4110 0.4110 0.1229 0.3046 0.2843 0.2497 0.2424 0.2299 0.1931 0.2003 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.89656701 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403233.04715054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71498313 PAW double counting = 61882.23808138 -60258.39629776 entropy T*S EENTRO = -0.02771909 eigenvalues EBANDS = -2324.32563609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49633167 eV energy without entropy = -410.46861258 energy(sigma->0) = -410.48709197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12758 total energy-change (2. order) : 0.2059231E-02 (-0.9813388E-02) number of electron 674.0000009 magnetization 31.2989586 augmentation part 200.2008343 magnetization 23.0858262 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.042364 electrons x Angstroem Tr[quadrupol] -14432.392917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -1.746970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47458E+00 rms(broyden)= 0.47457E+00 rms(prec ) = 0.49243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 6.1625 5.6262 2.4136 1.5130 1.5130 1.1707 1.1707 0.7821 0.7821 0.5945 0.5945 0.5983 0.5983 0.4185 0.4185 0.4158 0.1229 0.3033 0.2756 0.2565 0.2377 0.2005 0.1931 0.1743 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90526990 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403223.41331387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92641566 PAW double counting = 61907.06076876 -60283.40102505 entropy T*S EENTRO = -0.01668391 eigenvalues EBANDS = -2336.00654425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49427244 eV energy without entropy = -410.47758854 energy(sigma->0) = -410.48871114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14398 total energy-change (2. order) :-0.6467653E+00 (-0.2069506E-01) number of electron 674.0000009 magnetization 33.0381524 augmentation part 200.2204178 magnetization 23.4589831 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.003440 electrons x Angstroem Tr[quadrupol] -14432.026780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.121324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58148E+00 rms(broyden)= 0.58147E+00 rms(prec ) = 0.65180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0836 6.9915 5.9533 2.4628 1.5250 1.5250 1.1792 1.1792 0.7814 0.7814 0.6026 0.6026 0.6041 0.6041 0.4229 0.4229 0.4001 0.1229 0.3043 0.2677 0.2677 0.2365 0.1931 0.1995 0.2080 0.1741 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.53096817 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403216.18778715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90940072 PAW double counting = 61886.18070904 -60262.30177518 entropy T*S EENTRO = -0.01512548 eigenvalues EBANDS = -2345.70826816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14103773 eV energy without entropy = -411.12591225 energy(sigma->0) = -411.13599590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.1799043E+00 (-0.1647011E-02) number of electron 674.0000009 magnetization 22.0847192 augmentation part 200.2235870 magnetization 12.0874886 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.037636 electrons x Angstroem Tr[quadrupol] -14431.441128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.439675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62893E+00 rms(broyden)= 0.62893E+00 rms(prec ) = 0.69270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9991 7.2348 3.1397 2.3459 1.5787 1.5787 1.0425 1.1919 1.1919 0.7845 0.7845 0.6116 0.6116 0.6153 0.6153 0.5593 0.4106 0.4106 0.1229 0.3334 0.2978 0.2801 0.2497 0.2381 0.1931 0.2004 0.1742 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.09192624 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403207.08639595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.85631311 PAW double counting = 61900.03062139 -60276.20557010 entropy T*S EENTRO = -0.01257126 eigenvalues EBANDS = -2356.44610571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32094198 eV energy without entropy = -411.30837072 energy(sigma->0) = -411.31675156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16060 total energy-change (2. order) :-0.6531465E+00 (-0.6476747E-01) number of electron 674.0000009 magnetization 14.7865017 augmentation part 200.1372044 magnetization 8.6609944 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.351377 electrons x Angstroem Tr[quadrupol] -14436.336252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003612 eV added-field ion interaction -12.392850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61199E+00 rms(broyden)= 0.61196E+00 rms(prec ) = 0.71839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0851 9.5073 2.2824 2.2824 2.2459 1.7163 1.7163 1.2277 1.2277 0.7882 0.7882 0.7188 0.7188 0.5763 0.5763 0.5323 0.4129 0.4129 0.4028 0.1229 0.3121 0.3044 0.2767 0.2511 0.2380 0.1931 0.2004 0.1741 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.25583020 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403282.17719813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86504868 PAW double counting = 61815.06596912 -60190.91198274 entropy T*S EENTRO = -0.02025932 eigenvalues EBANDS = -2267.50233665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97408852 eV energy without entropy = -411.95382920 energy(sigma->0) = -411.96733542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15377 total energy-change (2. order) :-0.6561286E+00 (-0.3626127E-01) number of electron 674.0000009 magnetization 14.9755240 augmentation part 199.2685335 magnetization 12.2160557 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.635181 electrons x Angstroem Tr[quadrupol] -14439.796409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011803 eV added-field ion interaction -18.612170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98280E+00 rms(broyden)= 0.98008E+00 rms(prec ) = 0.11133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 9.4844 2.2740 2.2740 2.2186 1.6939 1.6939 1.2384 1.2384 0.7882 0.7882 0.7209 0.7209 0.5762 0.5762 0.5316 0.4122 0.4122 0.4054 0.1229 0.0387 0.3066 0.3066 0.2764 0.2511 0.2380 0.2004 0.1931 0.1741 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.02831955 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403329.52438110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25681163 PAW double counting = 61787.77685743 -60163.82267986 entropy T*S EENTRO = -0.01055297 eigenvalues EBANDS = -2213.78543212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63021713 eV energy without entropy = -412.61966416 energy(sigma->0) = -412.62669948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.1015626E+01 (-0.2121507E-02) number of electron 674.0000009 magnetization 13.4794169 augmentation part 199.2670465 magnetization 10.6378473 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.609344 electrons x Angstroem Tr[quadrupol] -14438.736369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010863 eV added-field ion interaction -39.671803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99360E+00 rms(broyden)= 0.99350E+00 rms(prec ) = 0.11310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0473 9.9261 2.3873 2.3873 2.1591 1.6669 1.6669 1.2640 1.2640 0.7874 0.7874 0.7189 0.7189 0.5792 0.5792 0.4973 0.4406 0.4054 0.4054 0.2707 0.2707 0.1229 0.3037 0.2996 0.2754 0.2511 0.2380 0.1931 0.2004 0.1741 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.96962718 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403332.35018592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31373488 PAW double counting = 61791.67411830 -60167.75014291 entropy T*S EENTRO = -0.01284470 eigenvalues EBANDS = -2189.94099050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64584335 eV energy without entropy = -413.63299865 energy(sigma->0) = -413.64156178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12624 total energy-change (2. order) : 0.2531408E+00 (-0.5321446E-02) number of electron 674.0000009 magnetization 6.4195856 augmentation part 200.0700280 magnetization 3.8152911 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.496299 electrons x Angstroem Tr[quadrupol] -14438.166902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007206 eV added-field ion interaction -39.715795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73203E+00 rms(broyden)= 0.72868E+00 rms(prec ) = 0.90237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 13.3599 2.4328 2.4328 2.0135 1.7745 1.7745 1.2407 1.2407 0.7902 0.7902 0.7395 0.7395 0.5635 0.5635 0.5280 0.3256 0.3256 0.4335 0.4335 0.3750 0.3750 0.1229 0.3045 0.2763 0.2570 0.2387 0.2445 0.2004 0.1931 0.1742 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.92929144 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403316.42890821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57873809 PAW double counting = 61803.41861747 -60179.54170573 entropy T*S EENTRO = -0.01272075 eigenvalues EBANDS = -2205.78685512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39270252 eV energy without entropy = -413.37998176 energy(sigma->0) = -413.38846227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14750 total energy-change (2. order) : 0.3246562E+00 (-0.1453150E-01) number of electron 674.0000009 magnetization 4.3943902 augmentation part 200.0963698 magnetization 3.3389426 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.566466 electrons x Angstroem Tr[quadrupol] -14439.552055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009388 eV added-field ion interaction -48.711147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61845E+00 rms(broyden)= 0.61829E+00 rms(prec ) = 0.82120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1375 14.1834 2.3813 2.3813 2.0097 1.8380 1.8380 1.2056 1.2056 0.7913 0.7913 0.7324 0.7324 0.5516 0.5516 0.5736 0.3408 0.3408 0.4199 0.4199 0.3568 0.3568 0.1229 0.3043 0.2741 0.2563 0.2373 0.2292 0.2292 0.2004 0.1931 0.1741 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.93175801 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403327.97549293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89889422 PAW double counting = 61792.81557645 -60169.26068837 entropy T*S EENTRO = 0.01162819 eigenvalues EBANDS = -2184.94056222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.06804633 eV energy without entropy = -413.07967453 energy(sigma->0) = -413.07192240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.1828462E+00 (-0.1981761E-02) number of electron 674.0000009 magnetization 4.0944107 augmentation part 200.1139119 magnetization 3.3673971 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.652867 electrons x Angstroem Tr[quadrupol] -14441.135406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012470 eV added-field ion interaction -28.869983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51964E+00 rms(broyden)= 0.51963E+00 rms(prec ) = 0.68464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1268 14.3654 2.3825 2.3825 2.0125 1.8608 1.8608 1.2052 1.2052 0.7903 0.7903 0.7124 0.7124 0.5869 0.5572 0.5572 0.5066 0.5066 0.4088 0.4088 0.2691 0.2691 0.1229 0.3600 0.3249 0.3002 0.2757 0.2519 0.2378 0.1931 0.2003 0.2139 0.1742 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.76983936 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403327.32625194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58967463 PAW double counting = 61782.89025083 -60159.45199110 entropy T*S EENTRO = 0.00885845 eigenvalues EBANDS = -2205.18211307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25089253 eV energy without entropy = -413.25975098 energy(sigma->0) = -413.25384535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10546 total energy-change (2. order) :-0.1512400E+00 (-0.7666250E-03) number of electron 674.0000009 magnetization 4.3310219 augmentation part 200.1272792 magnetization 3.6783154 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.689947 electrons x Angstroem Tr[quadrupol] -14441.751519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013926 eV added-field ion interaction -16.099821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48658E+00 rms(broyden)= 0.48658E+00 rms(prec ) = 0.63385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 15.0749 2.4641 2.4641 1.9681 1.8996 1.8996 1.2876 1.2876 0.8431 0.8431 0.7646 0.7646 0.6947 0.6947 0.5807 0.5807 0.5777 0.4312 0.4158 0.4158 0.2899 0.2899 0.1229 0.3380 0.3027 0.2775 0.2550 0.2385 0.2460 0.2004 0.1931 0.1781 0.1739 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.53854554 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403321.29932777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39921517 PAW double counting = 61785.03856535 -60161.69542801 entropy T*S EENTRO = 0.00719299 eigenvalues EBANDS = -2223.84173610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40213253 eV energy without entropy = -413.40932552 energy(sigma->0) = -413.40453019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.4981747E+00 (-0.2620055E-02) number of electron 674.0000009 magnetization 3.8676092 augmentation part 200.1673278 magnetization 3.2168311 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.598759 electrons x Angstroem Tr[quadrupol] -14440.288513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010488 eV added-field ion interaction -30.050266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53271E+00 rms(broyden)= 0.53271E+00 rms(prec ) = 0.71971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2097 17.0157 2.4071 2.4071 2.2189 2.2189 1.6686 1.4117 1.4117 0.9543 0.9543 0.7866 0.7866 0.7179 0.7179 0.6213 0.5744 0.5744 0.4587 0.4587 0.2936 0.2936 0.3832 0.3832 0.1229 0.3088 0.2833 0.2772 0.2488 0.2379 0.2338 0.2004 0.1931 0.1780 0.1742 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.59153838 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403300.29041961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93954124 PAW double counting = 61807.86471337 -60184.88434347 entropy T*S EENTRO = 0.00600942 eigenvalues EBANDS = -2230.57818688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90030725 eV energy without entropy = -413.90631667 energy(sigma->0) = -413.90231039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13621 total energy-change (2. order) :-0.2006527E+00 (-0.5730338E-02) number of electron 674.0000009 magnetization 2.6754936 augmentation part 200.2306290 magnetization 2.1366101 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.586401 electrons x Angstroem Tr[quadrupol] -14439.995952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010060 eV added-field ion interaction -15.433189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38945E+00 rms(broyden)= 0.38945E+00 rms(prec ) = 0.51549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 19.9616 2.5288 2.5288 2.2665 2.2665 1.5177 1.3643 1.3643 1.0743 1.0743 0.7890 0.7890 0.7019 0.7019 0.5798 0.5798 0.6264 0.5011 0.5011 0.2927 0.2927 0.3989 0.3989 0.3808 0.1229 0.3061 0.2901 0.2761 0.2502 0.2379 0.2315 0.2004 0.1931 0.1780 0.1742 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.20904320 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403261.94766741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51717098 PAW double counting = 61844.60089594 -60222.32004158 entropy T*S EENTRO = 0.00347412 eigenvalues EBANDS = -2282.61467554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10095999 eV energy without entropy = -414.10443411 energy(sigma->0) = -414.10211803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) :-0.3273621E+00 (-0.2190257E-02) number of electron 674.0000009 magnetization 2.6458689 augmentation part 200.2499309 magnetization 2.3258394 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.548927 electrons x Angstroem Tr[quadrupol] -14439.185596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008815 eV added-field ion interaction -24.273726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35761E+00 rms(broyden)= 0.35761E+00 rms(prec ) = 0.47356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 21.1110 2.5572 2.5572 2.2137 2.2137 1.4952 1.4316 1.4316 1.1662 1.1662 0.7940 0.7940 0.7154 0.7154 0.5972 0.5972 0.5517 0.5517 0.5543 0.4273 0.3999 0.3999 0.2926 0.2926 0.1229 0.3038 0.3038 0.2777 0.2680 0.2492 0.2378 0.2272 0.2004 0.1931 0.1780 0.1742 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.36975154 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403245.11783548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10068104 PAW double counting = 61843.77870138 -60221.69801312 entropy T*S EENTRO = 0.00253021 eigenvalues EBANDS = -2290.31497798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42832210 eV energy without entropy = -414.43085231 energy(sigma->0) = -414.42916551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.2640321E+00 (-0.9403472E-03) number of electron 674.0000009 magnetization 2.6069304 augmentation part 200.2501906 magnetization 2.2561903 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.498010 electrons x Angstroem Tr[quadrupol] -14438.199010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007256 eV added-field ion interaction -27.965697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30477E+00 rms(broyden)= 0.30477E+00 rms(prec ) = 0.39879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 21.7043 2.4854 2.4854 2.1483 2.1483 1.5354 1.5354 1.5365 1.2265 1.2265 0.7966 0.7966 0.6924 0.6924 0.6409 0.6409 0.5679 0.5679 0.5145 0.4460 0.4460 0.2930 0.2930 0.3833 0.3833 0.1229 0.3092 0.2868 0.2782 0.2512 0.2512 0.2380 0.1931 0.2004 0.2259 0.1780 0.1742 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.67933931 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403227.45468402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74750020 PAW double counting = 61847.25759751 -60225.26587862 entropy T*S EENTRO = 0.00283415 eigenvalues EBANDS = -2304.10990304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69235420 eV energy without entropy = -414.69518835 energy(sigma->0) = -414.69329892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10725 total energy-change (2. order) :-0.2562250E+00 (-0.6446170E-03) number of electron 674.0000009 magnetization 2.2819629 augmentation part 200.2552565 magnetization 1.9110742 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.461492 electrons x Angstroem Tr[quadrupol] -14437.465701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006231 eV added-field ion interaction -28.668868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25697E+00 rms(broyden)= 0.25697E+00 rms(prec ) = 0.32883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 22.3156 2.3778 2.3778 2.0818 2.0818 1.6631 1.6631 1.6341 1.2690 1.2690 0.8005 0.8005 0.7036 0.7036 0.7323 0.7323 0.5764 0.5764 0.5242 0.4850 0.4850 0.2930 0.2930 0.3907 0.3907 0.1229 0.3127 0.2953 0.2822 0.2686 0.2502 0.2379 0.2306 0.1931 0.2004 0.1780 0.1742 0.2044 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.97719338 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403211.70444289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39408731 PAW double counting = 61848.01824446 -60226.09618692 entropy T*S EENTRO = 0.00249373 eigenvalues EBANDS = -2318.99080856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94857919 eV energy without entropy = -414.95107291 energy(sigma->0) = -414.94941043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10894 total energy-change (2. order) :-0.2072737E+00 (-0.5902946E-03) number of electron 674.0000009 magnetization 1.8606331 augmentation part 200.2658801 magnetization 1.5393407 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.445485 electrons x Angstroem Tr[quadrupol] -14436.920972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005806 eV added-field ion interaction -27.674454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20446E+00 rms(broyden)= 0.20446E+00 rms(prec ) = 0.25045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 22.6712 2.0441 2.0441 2.1363 2.1363 1.8838 1.8838 1.8475 1.2870 1.2870 0.8060 0.8060 0.7508 0.7508 0.7764 0.7764 0.5798 0.5798 0.5312 0.5011 0.5011 0.2929 0.2929 0.3944 0.3944 0.1229 0.3332 0.3027 0.2845 0.2649 0.2649 0.2484 0.2380 0.2277 0.2004 0.1931 0.1780 0.1640 0.1741 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.97203297 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403195.89173165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06574202 PAW double counting = 61845.00726001 -60223.15985361 entropy T*S EENTRO = 0.00222418 eigenvalues EBANDS = -2335.60236713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15585291 eV energy without entropy = -415.15807709 energy(sigma->0) = -415.15659430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.1728041E+00 (-0.6348456E-03) number of electron 674.0000009 magnetization 1.8245960 augmentation part 200.2750699 magnetization 1.5743685 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.440282 electrons x Angstroem Tr[quadrupol] -14436.477969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005671 eV added-field ion interaction -26.037623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15501E+00 rms(broyden)= 0.15501E+00 rms(prec ) = 0.17888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 22.5740 2.2579 2.2579 2.2299 2.2299 2.0076 2.0076 1.5295 1.2386 1.2386 0.8885 0.8885 0.7922 0.7922 0.7617 0.7617 0.5869 0.5869 0.5485 0.5485 0.4940 0.2929 0.2929 0.4173 0.3946 0.3946 0.1229 0.3386 0.3145 0.2902 0.2779 0.2493 0.2428 0.2381 0.1931 0.2004 0.2257 0.1780 0.1742 0.1640 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.60899847 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403180.94032380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75964686 PAW double counting = 61841.38444333 -60219.60807620 entropy T*S EENTRO = 0.00109510 eigenvalues EBANDS = -2351.98528103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32865697 eV energy without entropy = -415.32975207 energy(sigma->0) = -415.32902200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.1578211E+00 (-0.3286968E-03) number of electron 674.0000009 magnetization 1.8484979 augmentation part 200.2772422 magnetization 1.6143434 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.425786 electrons x Angstroem Tr[quadrupol] -14436.078874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005304 eV added-field ion interaction -25.180368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13598E+00 rms(broyden)= 0.13598E+00 rms(prec ) = 0.15654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 22.4617 2.6193 2.6193 2.3147 2.3147 1.9945 1.9945 1.2856 1.2856 1.3656 1.0307 1.0307 0.7940 0.7940 0.7274 0.7274 0.5966 0.5966 0.6014 0.6014 0.5312 0.4606 0.4606 0.2929 0.2929 0.3894 0.3894 0.1229 0.3128 0.3042 0.2877 0.2758 0.2502 0.2383 0.2408 0.2256 0.2004 0.1931 0.1780 0.1742 0.1639 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.46662083 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403170.63100177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51453350 PAW double counting = 61846.59893666 -60224.90980135 entropy T*S EENTRO = 0.00084773 eigenvalues EBANDS = -2362.97745400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48647810 eV energy without entropy = -415.48732583 energy(sigma->0) = -415.48676068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.6851345E-01 (-0.4964650E-03) number of electron 674.0000009 magnetization 1.3632172 augmentation part 200.2752784 magnetization 1.1351798 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.409785 electrons x Angstroem Tr[quadrupol] -14435.595082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004913 eV added-field ion interaction -24.234089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11685E+00 rms(broyden)= 0.11685E+00 rms(prec ) = 0.13509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 22.7129 3.1014 3.1014 2.0428 2.0428 2.1803 2.1803 1.3624 1.3624 1.3725 1.1125 1.1125 0.7964 0.7964 0.7316 0.7316 0.6731 0.6731 0.5912 0.5912 0.5827 0.4801 0.4801 0.2929 0.2929 0.3911 0.3911 0.1229 0.3383 0.3033 0.3033 0.2868 0.2779 0.2496 0.2382 0.2403 0.2257 0.2004 0.1931 0.1780 0.1742 0.1639 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.41329123 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403159.45945122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33637103 PAW double counting = 61855.75616983 -60234.17934285 entropy T*S EENTRO = 0.00063864 eigenvalues EBANDS = -2374.87350852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55499155 eV energy without entropy = -415.55563019 energy(sigma->0) = -415.55520443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11627 total energy-change (2. order) :-0.4689932E-01 (-0.7744402E-03) number of electron 674.0000009 magnetization 0.6737311 augmentation part 200.2716790 magnetization 0.5410094 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.416023 electrons x Angstroem Tr[quadrupol] -14435.242921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005063 eV added-field ion interaction -24.602954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89173E-01 rms(broyden)= 0.89172E-01 rms(prec ) = 0.10326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 23.1189 3.5085 3.5085 2.0877 2.0877 2.0773 2.0773 1.4069 1.4069 1.4885 1.1495 1.1495 0.7979 0.7979 0.7419 0.7419 0.7552 0.7552 0.5877 0.5877 0.5885 0.5016 0.5016 0.2929 0.2929 0.4476 0.3919 0.3919 0.1229 0.3415 0.3101 0.2919 0.2840 0.2761 0.2499 0.2384 0.2394 0.1931 0.2004 0.2257 0.1780 0.1742 0.1639 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.04427535 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403151.91608227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16280281 PAW double counting = 61856.12592980 -60234.59930283 entropy T*S EENTRO = -0.00008593 eigenvalues EBANDS = -2381.87026810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60189086 eV energy without entropy = -415.60180494 energy(sigma->0) = -415.60186222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12449 total energy-change (2. order) :-0.5389553E-01 (-0.8576917E-03) number of electron 674.0000009 magnetization -0.1580448 augmentation part 200.2675957 magnetization -0.1598615 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.427958 electrons x Angstroem Tr[quadrupol] -14434.897198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005358 eV added-field ion interaction -25.308804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62145E-01 rms(broyden)= 0.62142E-01 rms(prec ) = 0.69283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 23.1782 3.3070 3.3070 1.8121 1.8121 1.9476 1.9476 1.2019 1.2019 1.1625 0.8627 0.8627 0.9316 0.8259 0.8259 0.6374 0.6374 0.3198 0.3198 0.5332 0.5332 0.5017 0.3715 0.3635 0.1321 0.3292 0.3142 0.3068 0.1661 0.1661 0.1788 0.1742 0.1928 0.2028 0.2702 0.2271 0.2523 0.2523 0.2397 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.33813019 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403144.39986454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99612666 PAW double counting = 61855.93793221 -60234.46058036 entropy T*S EENTRO = -0.00064490 eigenvalues EBANDS = -2388.51772599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65578640 eV energy without entropy = -415.65514150 energy(sigma->0) = -415.65557143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13367 total energy-change (2. order) :-0.6506754E-01 (-0.1513516E-02) number of electron 674.0000009 magnetization -0.5117170 augmentation part 200.2617929 magnetization -0.3583556 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.441136 electrons x Angstroem Tr[quadrupol] -14434.425199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005693 eV added-field ion interaction -24.771915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47361E-01 rms(broyden)= 0.47356E-01 rms(prec ) = 0.50561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 23.6902 3.3688 3.3688 1.8343 1.8343 2.0904 2.0904 1.4994 1.1802 1.1802 0.8395 0.8395 0.9203 0.8210 0.8210 0.3211 0.3211 0.6513 0.6513 0.5846 0.5846 0.4880 0.4880 0.3677 0.1329 0.3473 0.3290 0.3061 0.2998 0.1662 0.1662 0.1788 0.1742 0.1928 0.2029 0.2261 0.2597 0.2562 0.2508 0.2392 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.87468477 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403133.50052942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78980997 PAW double counting = 61861.82085331 -60240.45125520 entropy T*S EENTRO = -0.00064157 eigenvalues EBANDS = -2399.70461610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72085394 eV energy without entropy = -415.72021237 energy(sigma->0) = -415.72064008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.5267386E-01 (-0.2907515E-03) number of electron 674.0000009 magnetization -0.5155660 augmentation part 200.2613207 magnetization -0.2956291 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.454778 electrons x Angstroem Tr[quadrupol] -14434.404544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006051 eV added-field ion interaction -24.181092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50394E-01 rms(broyden)= 0.50393E-01 rms(prec ) = 0.52051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 23.9057 4.1018 3.0893 1.8105 1.8105 2.2290 2.2290 1.6393 1.2292 1.2292 1.0170 0.8410 0.8410 0.8062 0.8062 0.7984 0.6414 0.6414 0.3192 0.3192 0.5279 0.5279 0.5404 0.3841 0.3595 0.1335 0.3307 0.3198 0.3077 0.2912 0.1661 0.1661 0.1787 0.1742 0.1929 0.2024 0.2273 0.2587 0.2370 0.2394 0.2508 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.46515005 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403132.04676024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70596810 PAW double counting = 61862.57314912 -60241.22910713 entropy T*S EENTRO = -0.00019289 eigenvalues EBANDS = -2401.69257512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77352780 eV energy without entropy = -415.77333492 energy(sigma->0) = -415.77346351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12118 total energy-change (2. order) :-0.8404192E-01 (-0.5684036E-03) number of electron 674.0000009 magnetization -0.3175089 augmentation part 200.2558108 magnetization -0.1123887 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.464982 electrons x Angstroem Tr[quadrupol] -14434.173913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006325 eV added-field ion interaction -24.723661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40659E-01 rms(broyden)= 0.40659E-01 rms(prec ) = 0.41941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 23.9603 5.4735 3.1364 2.3455 2.3455 1.7959 1.7959 1.2949 1.2949 1.2995 1.2995 0.8378 0.8378 0.7891 0.7891 0.7847 0.6827 0.6827 0.3192 0.3192 0.5996 0.5996 0.4911 0.4911 0.1304 0.3617 0.3617 0.3314 0.3124 0.3075 0.1665 0.1665 0.1788 0.1742 0.1931 0.2021 0.2827 0.2617 0.2268 0.2508 0.2389 0.2389 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.92230602 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403129.39723184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60361907 PAW double counting = 61868.63728881 -60247.31876999 entropy T*S EENTRO = -0.00061286 eigenvalues EBANDS = -2403.75500924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85756972 eV energy without entropy = -415.85695687 energy(sigma->0) = -415.85736544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12071 total energy-change (2. order) :-0.5682114E-01 (-0.4444735E-03) number of electron 674.0000009 magnetization -0.1171160 augmentation part 200.2495027 magnetization 0.0254156 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.472729 electrons x Angstroem Tr[quadrupol] -14434.015358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006538 eV added-field ion interaction -23.725135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30522E-01 rms(broyden)= 0.30521E-01 rms(prec ) = 0.31916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 24.0039 6.3072 3.0800 2.3820 2.3820 1.7979 1.7979 1.3451 1.3451 1.3094 1.3094 0.8314 0.8314 0.8019 0.8019 0.7634 0.7634 0.6935 0.6389 0.6389 0.3194 0.3194 0.4887 0.4887 0.4009 0.1303 0.3633 0.3264 0.3264 0.3252 0.3028 0.1665 0.1665 0.1788 0.1743 0.1932 0.2023 0.2762 0.2260 0.2533 0.2533 0.2391 0.2391 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.92061999 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403127.30738795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53844719 PAW double counting = 61870.80984276 -60249.47129660 entropy T*S EENTRO = -0.00137167 eigenvalues EBANDS = -2406.85408488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91439086 eV energy without entropy = -415.91301919 energy(sigma->0) = -415.91393363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.3595314E-01 (-0.2597675E-03) number of electron 674.0000009 magnetization 0.3383571 augmentation part 200.2464655 magnetization 0.4174954 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.480922 electrons x Angstroem Tr[quadrupol] -14433.766654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006766 eV added-field ion interaction -25.571219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21458E-01 rms(broyden)= 0.21457E-01 rms(prec ) = 0.22630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 14.5861 5.3417 2.4283 2.2273 2.2273 1.6325 1.6325 1.2973 1.2973 0.8964 0.8964 0.7997 0.7997 0.7057 0.7057 0.6914 0.6211 0.6211 0.4991 0.4991 0.2132 0.2132 0.3942 0.3664 0.3490 0.3317 0.3002 0.2971 0.1578 0.1661 0.1730 0.1796 0.1951 0.1951 0.2752 0.2218 0.2546 0.2433 0.2370 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.07430680 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403125.60840980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49621223 PAW double counting = 61869.27914839 -60247.90601123 entropy T*S EENTRO = -0.00170810 eigenvalues EBANDS = -2406.73472259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95034400 eV energy without entropy = -415.94863590 energy(sigma->0) = -415.94977463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) : 0.9718216E-04 (-0.1687989E-03) number of electron 674.0000009 magnetization 0.3900082 augmentation part 200.2502431 magnetization 0.3545475 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.478453 electrons x Angstroem Tr[quadrupol] -14433.633983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006697 eV added-field ion interaction -28.295009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20619E-01 rms(broyden)= 0.20618E-01 rms(prec ) = 0.23449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 14.1836 6.3379 2.5298 2.3532 1.6165 1.6165 1.8925 1.8925 1.0774 1.0774 1.0794 0.8620 0.8620 0.7352 0.7352 0.6295 0.6295 0.6341 0.5266 0.4636 0.4636 0.2232 0.2232 0.3704 0.3394 0.3394 0.1501 0.1660 0.1785 0.1785 0.1734 0.1980 0.3090 0.2971 0.2971 0.2225 0.2666 0.2527 0.2353 0.2437 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.35058612 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403127.80777697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52131561 PAW double counting = 61864.45602141 -60243.02805205 entropy T*S EENTRO = -0.00163366 eigenvalues EBANDS = -2401.89154758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95024682 eV energy without entropy = -415.94861316 energy(sigma->0) = -415.94970226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11398 total energy-change (2. order) :-0.4561887E-01 (-0.1538715E-03) number of electron 674.0000009 magnetization 0.3229837 augmentation part 200.2481843 magnetization 0.2531761 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.491769 electrons x Angstroem Tr[quadrupol] -14433.507798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007075 eV added-field ion interaction -30.549714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16490E-01 rms(broyden)= 0.16489E-01 rms(prec ) = 0.17200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 13.8522 8.0380 2.7752 2.3621 2.0841 2.0841 1.5974 1.5974 1.1845 1.1845 0.8926 0.8926 0.9374 0.7513 0.7513 0.6368 0.6368 0.6164 0.6164 0.4724 0.4724 0.2200 0.2200 0.3668 0.3668 0.3555 0.3362 0.1485 0.3119 0.2993 0.1661 0.1784 0.1784 0.1736 0.1980 0.2821 0.2224 0.2616 0.2527 0.2353 0.2441 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.09550389 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403128.16638043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47162948 PAW double counting = 61861.25709787 -60239.81152169 entropy T*S EENTRO = -0.00161673 eigenvalues EBANDS = -2399.29141837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99586569 eV energy without entropy = -415.99424895 energy(sigma->0) = -415.99532677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11247 total energy-change (2. order) :-0.4155687E-01 (-0.1114728E-03) number of electron 674.0000009 magnetization 0.1965916 augmentation part 200.2476413 magnetization 0.1308990 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.503563 electrons x Angstroem Tr[quadrupol] -14433.497974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007418 eV added-field ion interaction -31.282382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13189E-01 rms(broyden)= 0.13188E-01 rms(prec ) = 0.14715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 14.0375 8.6340 2.8262 2.3626 2.1600 2.1600 1.6177 1.6177 1.2044 1.2044 0.8874 0.8874 0.8484 0.8484 0.7271 0.7271 0.6301 0.6301 0.6297 0.5394 0.4637 0.4637 0.2188 0.2188 0.3714 0.3433 0.3433 0.3146 0.3000 0.3000 0.1499 0.1659 0.1790 0.1790 0.1736 0.1980 0.2748 0.2227 0.2525 0.2525 0.2448 0.2369 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.36249187 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403128.99491386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42532741 PAW double counting = 61859.47613243 -60238.03136621 entropy T*S EENTRO = -0.00162517 eigenvalues EBANDS = -2397.72430933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03742255 eV energy without entropy = -416.03579738 energy(sigma->0) = -416.03688083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.3254968E-01 (-0.5205880E-04) number of electron 674.0000009 magnetization 0.0889421 augmentation part 200.2480798 magnetization 0.0507453 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.516767 electrons x Angstroem Tr[quadrupol] -14432.983550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007813 eV added-field ion interaction -42.895605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11700E-01 rms(broyden)= 0.11700E-01 rms(prec ) = 0.15592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 14.4334 8.8900 2.9584 2.3544 2.1355 2.1355 1.6403 1.6403 1.2111 1.2111 1.0997 1.0997 0.8778 0.8778 0.7280 0.7280 0.6438 0.6438 0.6152 0.6152 0.4638 0.4638 0.4019 0.2447 0.2447 0.1322 0.3699 0.3422 0.3422 0.3241 0.1663 0.1760 0.1722 0.1722 0.1992 0.2982 0.2970 0.2760 0.2236 0.2315 0.2521 0.2407 0.2407 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.74887456 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403129.87504566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38948483 PAW double counting = 61859.12793944 -60237.69181115 entropy T*S EENTRO = -0.00165338 eigenvalues EBANDS = -2385.21860117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06997223 eV energy without entropy = -416.06831885 energy(sigma->0) = -416.06942111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.2719302E-01 (-0.3116569E-04) number of electron 674.0000009 magnetization 0.0441726 augmentation part 200.2474933 magnetization 0.0327033 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.519651 electrons x Angstroem Tr[quadrupol] -14433.267039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007900 eV added-field ion interaction -38.483643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43825E-02 rms(broyden)= 0.43817E-02 rms(prec ) = 0.48162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 9.0946 9.0946 2.8737 1.8320 1.8320 2.1659 2.0904 2.0904 1.0816 0.9738 0.9738 0.8180 0.8180 0.6271 0.6271 0.5584 0.5584 0.6149 0.5744 0.0825 0.3154 0.3154 0.4479 0.4084 0.3670 0.3670 0.3413 0.3149 0.2964 0.2047 0.2726 0.2539 0.2505 0.2341 0.2396 0.2396 0.1781 0.1737 0.1669 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.16074981 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403131.39157365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36439475 PAW double counting = 61860.31147421 -60238.88602747 entropy T*S EENTRO = -0.00163810 eigenvalues EBANDS = -2388.10538512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09716525 eV energy without entropy = -416.09552715 energy(sigma->0) = -416.09661922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) :-0.2450132E-01 (-0.2847492E-04) number of electron 674.0000009 magnetization -0.0317127 augmentation part 200.2457440 magnetization -0.0324729 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.528171 electrons x Angstroem Tr[quadrupol] -14432.992665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008161 eV added-field ion interaction -45.418105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42899E-02 rms(broyden)= 0.42895E-02 rms(prec ) = 0.51880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 11.0029 8.0761 3.0880 1.7871 1.7871 2.3878 2.0527 2.0527 1.1869 0.9836 0.9836 0.8256 0.8256 0.7053 0.7053 0.6239 0.5953 0.5158 0.5158 0.4962 0.0880 0.4283 0.4283 0.3186 0.3186 0.3645 0.3462 0.3338 0.1664 0.1664 0.1781 0.1737 0.2044 0.3071 0.2956 0.2729 0.2531 0.2509 0.2338 0.2394 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.22602629 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403133.09474943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34551438 PAW double counting = 61860.99489432 -60239.56950590 entropy T*S EENTRO = -0.00163940 eigenvalues EBANDS = -2379.47304715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12166657 eV energy without entropy = -416.12002718 energy(sigma->0) = -416.12112011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9799 total energy-change (2. order) :-0.1345772E-01 (-0.1166852E-04) number of electron 674.0000009 magnetization -0.0248422 augmentation part 200.2449863 magnetization -0.0113180 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.534129 electrons x Angstroem Tr[quadrupol] -14433.022587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008346 eV added-field ion interaction -45.930426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47026E-02 rms(broyden)= 0.47023E-02 rms(prec ) = 0.57853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 11.7342 8.0589 3.1191 1.7942 1.7942 2.4073 2.0480 2.0480 1.4793 0.8339 0.8339 1.0011 0.8046 0.8046 0.8235 0.5203 0.5203 0.6501 0.5980 0.5217 0.4777 0.0890 0.3208 0.3208 0.4156 0.3653 0.3539 0.3446 0.1664 0.1664 0.1781 0.1737 0.2047 0.3136 0.2963 0.2779 0.2728 0.2488 0.2337 0.2381 0.2381 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.71352011 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403134.32942498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33125944 PAW double counting = 61860.74931647 -60239.32510050 entropy T*S EENTRO = -0.00166433 eigenvalues EBANDS = -2377.72387082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13512429 eV energy without entropy = -416.13345996 energy(sigma->0) = -416.13456951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8609 total energy-change (2. order) :-0.4353773E-02 (-0.5456468E-05) number of electron 674.0000009 magnetization -0.0208078 augmentation part 200.2444564 magnetization -0.0109822 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.536805 electrons x Angstroem Tr[quadrupol] -14433.026824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008430 eV added-field ion interaction -46.160521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36738E-02 rms(broyden)= 0.36735E-02 rms(prec ) = 0.49414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 12.0951 7.9926 3.5633 2.6257 1.7928 1.7928 2.0805 2.0805 1.2760 1.2760 0.8320 0.8320 0.8933 0.8933 0.6930 0.6930 0.5389 0.5389 0.6246 0.6023 0.4726 0.0891 0.3203 0.3203 0.4094 0.4094 0.3660 0.3450 0.3324 0.1664 0.1664 0.1736 0.1782 0.1932 0.3113 0.2964 0.2089 0.2729 0.2604 0.2336 0.2494 0.2399 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.48334117 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403134.86866760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32594167 PAW double counting = 61860.63309892 -60239.20741572 entropy T*S EENTRO = -0.00168327 eigenvalues EBANDS = -2376.95493353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13947806 eV energy without entropy = -416.13779479 energy(sigma->0) = -416.13891697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7723 total energy-change (2. order) :-0.2335018E-02 (-0.2992542E-05) number of electron 674.0000009 magnetization -0.0151036 augmentation part 200.2441308 magnetization -0.0075293 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.539914 electrons x Angstroem Tr[quadrupol] -14433.052981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008528 eV added-field ion interaction -46.427907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23785E-02 rms(broyden)= 0.23781E-02 rms(prec ) = 0.31155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 12.1761 8.0106 3.9464 2.8285 1.7915 1.7915 2.1085 2.1085 1.3978 1.3978 0.8477 0.8477 0.8825 0.8825 0.7617 0.7617 0.6236 0.5892 0.5892 0.5271 0.5271 0.4560 0.0887 0.3175 0.3175 0.3971 0.3710 0.3710 0.3437 0.3275 0.1663 0.1663 0.1736 0.1780 0.1906 0.2046 0.3016 0.2945 0.2729 0.2606 0.2494 0.2345 0.2397 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.21585683 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403135.87436096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32426578 PAW double counting = 61860.65232997 -60239.22813884 entropy T*S EENTRO = -0.00170548 eigenvalues EBANDS = -2375.68090069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14181308 eV energy without entropy = -416.14010760 energy(sigma->0) = -416.14124459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6821 total energy-change (2. order) :-0.1148504E-02 (-0.1361653E-05) number of electron 674.0000009 magnetization -0.0149578 augmentation part 200.2439793 magnetization -0.0094385 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.544194 electrons x Angstroem Tr[quadrupol] -14432.750379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008664 eV added-field ion interaction -53.290624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31952E-02 rms(broyden)= 0.31950E-02 rms(prec ) = 0.45662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 10.5836 5.6759 3.8038 1.9126 1.9126 2.0029 2.0029 1.7201 0.9262 0.9262 1.0345 1.0345 0.8705 0.8705 0.8879 0.6838 0.6153 0.5419 0.0576 0.2722 0.2722 0.4386 0.4386 0.3800 0.3800 0.3574 0.1646 0.1662 0.1766 0.1935 0.1935 0.3371 0.2268 0.2398 0.2398 0.2556 0.3026 0.2698 0.2897 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.35300447 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403136.73812436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32423122 PAW double counting = 61860.34504484 -60238.92023623 entropy T*S EENTRO = -0.00171699 eigenvalues EBANDS = -2367.95600485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14296158 eV energy without entropy = -416.14124460 energy(sigma->0) = -416.14238926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6552 total energy-change (2. order) :-0.5825388E-03 (-0.7259971E-06) number of electron 674.0000009 magnetization -0.0167212 augmentation part 200.2441339 magnetization -0.0119165 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.546495 electrons x Angstroem Tr[quadrupol] -14432.603418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008737 eV added-field ion interaction -56.777007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23858E-02 rms(broyden)= 0.23855E-02 rms(prec ) = 0.33426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 10.6516 5.8985 3.9288 1.8994 1.8994 2.1758 1.9989 1.9989 0.9296 0.9296 1.0626 1.0626 0.9029 0.8555 0.8555 0.6952 0.6532 0.5838 0.0575 0.4854 0.2752 0.2752 0.4251 0.4023 0.1646 0.1662 0.1765 0.1934 0.1934 0.3854 0.3617 0.3573 0.3370 0.2261 0.2396 0.2396 0.3022 0.2529 0.2918 0.2714 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.86654812 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.34087874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32407615 PAW double counting = 61860.01104762 -60238.58590643 entropy T*S EENTRO = -0.00171318 eigenvalues EBANDS = -2363.86755796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14354412 eV energy without entropy = -416.14183095 energy(sigma->0) = -416.14297307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5442 total energy-change (2. order) :-0.2407961E-03 (-0.2877619E-06) number of electron 674.0000009 magnetization -0.0141111 augmentation part 200.2441023 magnetization -0.0091395 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.547362 electrons x Angstroem Tr[quadrupol] -14432.614642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008765 eV added-field ion interaction -56.867113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16750E-02 rms(broyden)= 0.16746E-02 rms(prec ) = 0.21923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 10.8814 5.9189 4.0579 1.9059 1.9059 2.3214 2.0150 2.0150 0.9220 0.9220 1.0614 1.0614 0.8726 0.8726 0.8872 0.8184 0.6681 0.6058 0.0460 0.5440 0.2878 0.2878 0.4340 0.4340 0.3865 0.3865 0.3587 0.1644 0.1661 0.1764 0.1933 0.1933 0.3371 0.3119 0.2259 0.2395 0.2395 0.2485 0.2931 0.2898 0.2729 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.77641442 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.70369350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32423248 PAW double counting = 61859.86520464 -60238.43990655 entropy T*S EENTRO = -0.00170678 eigenvalues EBANDS = -2363.41516994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14378492 eV energy without entropy = -416.14207814 energy(sigma->0) = -416.14321599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5698 total energy-change (2. order) :-0.2927395E-03 (-0.2642723E-06) number of electron 674.0000009 magnetization -0.0105502 augmentation part 200.2440598 magnetization -0.0066853 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.548572 electrons x Angstroem Tr[quadrupol] -14432.623293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008804 eV added-field ion interaction -56.992817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14427E-02 rms(broyden)= 0.14423E-02 rms(prec ) = 0.18068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 10.9234 5.4026 4.5943 1.9511 1.9511 2.3375 2.0103 2.0103 1.2846 1.1043 1.1043 0.9111 0.9111 0.8745 0.8745 0.7419 0.7419 0.6260 0.5774 0.0467 0.4909 0.4909 0.2890 0.2890 0.3854 0.3774 0.3774 0.3501 0.3451 0.1643 0.1662 0.1765 0.1931 0.1931 0.2191 0.3009 0.2924 0.2901 0.2394 0.2394 0.2724 0.2501 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.65067125 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.07629357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32431251 PAW double counting = 61859.57097771 -60238.14376985 entropy T*S EENTRO = -0.00170376 eigenvalues EBANDS = -2362.91911225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14407766 eV energy without entropy = -416.14237390 energy(sigma->0) = -416.14350974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5821 total energy-change (2. order) :-0.2126178E-03 (-0.2981185E-06) number of electron 674.0000009 magnetization -0.0059511 augmentation part 200.2441168 magnetization -0.0025733 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.549762 electrons x Angstroem Tr[quadrupol] -14432.632785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008842 eV added-field ion interaction -57.116491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11673E-02 rms(broyden)= 0.11668E-02 rms(prec ) = 0.14411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 10.9727 5.0770 5.0770 2.0114 2.0114 2.3335 2.0550 2.0550 1.6995 1.1411 1.1411 0.9222 0.9222 0.9309 0.7580 0.7580 0.7792 0.6524 0.5758 0.5758 0.0506 0.5005 0.2915 0.2915 0.4344 0.3818 0.3818 0.3560 0.3402 0.1644 0.1659 0.1765 0.1935 0.1935 0.1919 0.3193 0.2986 0.2894 0.2346 0.2395 0.2395 0.2749 0.2724 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.52695906 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.44049069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32499566 PAW double counting = 61859.39735749 -60237.96922563 entropy T*S EENTRO = -0.00169207 eigenvalues EBANDS = -2362.43303439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14429028 eV energy without entropy = -416.14259821 energy(sigma->0) = -416.14372625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6367 total energy-change (2. order) :-0.2048294E-03 (-0.3794514E-06) number of electron 674.0000009 magnetization 0.0087121 augmentation part 200.2440856 magnetization 0.0109113 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.546974 electrons x Angstroem Tr[quadrupol] -14434.047168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008753 eV added-field ion interaction -29.083260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24387E-02 rms(broyden)= 0.24383E-02 rms(prec ) = 0.34746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 10.8726 8.4019 4.3700 2.0824 1.7782 1.7782 1.5052 1.5052 1.0262 1.0262 1.1477 0.9130 0.9130 0.8920 0.0406 0.6562 0.6348 0.5460 0.5460 0.5542 0.5542 0.2733 0.2733 0.3703 0.3703 0.1636 0.1658 0.1740 0.1914 0.3500 0.3383 0.3164 0.2322 0.2378 0.2378 0.2532 0.2993 0.2868 0.2730 0.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.56027999 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.62075286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32496308 PAW double counting = 61859.32255715 -60237.89350906 entropy T*S EENTRO = -0.00168684 eigenvalues EBANDS = -2390.28718687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14449511 eV energy without entropy = -416.14280826 energy(sigma->0) = -416.14393282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5976 total energy-change (2. order) : 0.6899079E-04 (-0.1943895E-06) number of electron 674.0000009 magnetization 0.0060243 augmentation part 200.2440913 magnetization 0.0049392 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.545524 electrons x Angstroem Tr[quadrupol] -14434.783967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008706 eV added-field ion interaction -14.357379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21986E-02 rms(broyden)= 0.21983E-02 rms(prec ) = 0.31197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 11.2880 8.6823 4.5150 2.1367 1.7723 1.7723 1.5477 1.5477 1.0847 1.0847 1.1383 0.9841 0.8845 0.8845 0.5855 0.5855 0.6613 0.6438 0.0388 0.5635 0.5635 0.2773 0.2773 0.3969 0.3857 0.3671 0.1636 0.1728 0.1656 0.1919 0.3392 0.3211 0.3139 0.2991 0.2322 0.2377 0.2377 0.2621 0.2621 0.2759 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.28620693 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.46156470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32511183 PAW double counting = 61859.38261896 -60237.95316502 entropy T*S EENTRO = -0.00168570 eigenvalues EBANDS = -2405.17278873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14442612 eV energy without entropy = -416.14274042 energy(sigma->0) = -416.14386422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3149 total energy-change (2. order) :-0.4138541E-04 (-0.3781678E-07) number of electron 674.0000009 magnetization 0.0039545 augmentation part 200.2441152 magnetization 0.0036546 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.545506 electrons x Angstroem Tr[quadrupol] -14435.115732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008706 eV added-field ion interaction -7.846540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17136E-02 rms(broyden)= 0.17132E-02 rms(prec ) = 0.24085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 11.6236 9.3071 4.5406 2.0776 1.9479 1.9479 1.6361 1.6361 1.0689 1.0689 1.0585 1.0585 0.9659 0.9659 0.6253 0.6253 0.6597 0.6299 0.6299 0.0328 0.5630 0.2767 0.2767 0.3962 0.3962 0.3838 0.1637 0.1662 0.1713 0.1910 0.3513 0.3389 0.3198 0.2206 0.2991 0.2346 0.2401 0.2449 0.2840 0.2644 0.2644 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.79704719 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.44628628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32503506 PAW double counting = 61859.38106876 -60237.95195990 entropy T*S EENTRO = -0.00168801 eigenvalues EBANDS = -2411.69852463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14446750 eV energy without entropy = -416.14277949 energy(sigma->0) = -416.14390483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8875001E-04 (-0.1556532E-06) number of electron 674.0000009 magnetization 0.0014037 augmentation part 200.2441711 magnetization 0.0013249 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.546267 electrons x Angstroem Tr[quadrupol] -14435.279973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008730 eV added-field ion interaction -4.597757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72040E-03 rms(broyden)= 0.71936E-03 rms(prec ) = 0.84141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 11.6219 9.2060 4.8359 2.2466 1.9671 1.9671 1.7298 1.5969 1.1153 1.1153 1.0663 1.0663 0.9141 0.9141 0.6893 0.6687 0.6687 0.6018 0.6018 0.0100 0.5976 0.4573 0.2675 0.2675 0.4134 0.3847 0.1636 0.1663 0.1721 0.1828 0.1953 0.3605 0.3389 0.3389 0.3201 0.3000 0.2310 0.2399 0.2399 0.2587 0.2803 0.2728 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.04580594 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.39568469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32475186 PAW double counting = 61859.34119122 -60237.91226930 entropy T*S EENTRO = -0.00169004 eigenvalues EBANDS = -2414.99750156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14455625 eV energy without entropy = -416.14286622 energy(sigma->0) = -416.14399291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4110 total energy-change (2. order) :-0.1136885E-03 (-0.7305207E-07) number of electron 674.0000009 magnetization 0.0008617 augmentation part 200.2442136 magnetization 0.0012237 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.547645 electrons x Angstroem Tr[quadrupol] -14435.367658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008774 eV added-field ion interaction -2.975383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11927E-02 rms(broyden)= 0.11921E-02 rms(prec ) = 0.17242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 11.6499 9.1809 5.1295 2.2486 1.9723 1.9723 1.9584 1.6283 1.1225 1.1225 1.0625 1.0625 0.9264 0.9264 0.7996 0.6699 0.6699 0.6016 0.6016 0.6384 0.0003 0.4495 0.4495 0.2633 0.2633 0.4033 0.4033 0.3570 0.1637 0.1659 0.1719 0.1719 0.3423 0.3345 0.3148 0.1946 0.2972 0.2779 0.2722 0.2522 0.2522 0.2307 0.2397 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66813532 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.43491027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32449202 PAW double counting = 61859.31868368 -60237.89010891 entropy T*S EENTRO = -0.00169340 eigenvalues EBANDS = -2416.58010868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14466994 eV energy without entropy = -416.14297654 energy(sigma->0) = -416.14410547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6723010E-04 (-0.5082515E-07) number of electron 674.0000009 magnetization 0.0026515 augmentation part 200.2442210 magnetization 0.0030258 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.548968 electrons x Angstroem Tr[quadrupol] -14435.374967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008817 eV added-field ion interaction -2.982573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13949E-02 rms(broyden)= 0.13944E-02 rms(prec ) = 0.20692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0739 9.8689 5.1938 4.7167 2.2134 1.6789 1.6789 1.5352 1.3630 1.3630 1.1262 1.1262 0.9422 0.8357 0.7739 0.6871 0.6324 0.6393 0.6710 0.0012 0.4549 0.4549 0.3977 0.3904 0.1618 0.1721 0.1721 0.1657 0.1742 0.1847 0.3652 0.3514 0.3162 0.3162 0.2377 0.2377 0.2884 0.2517 0.2788 0.2732 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66090334 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.53944961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32452914 PAW double counting = 61859.30408986 -60237.87535497 entropy T*S EENTRO = -0.00169363 eigenvalues EBANDS = -2416.46860162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14473717 eV energy without entropy = -416.14304354 energy(sigma->0) = -416.14417263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3356 total energy-change (2. order) :-0.5508299E-04 (-0.4499298E-07) number of electron 674.0000009 magnetization 0.0020205 augmentation part 200.2442475 magnetization 0.0019077 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.550075 electrons x Angstroem Tr[quadrupol] -14435.297979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008852 eV added-field ion interaction -4.629807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13340E-02 rms(broyden)= 0.13335E-02 rms(prec ) = 0.19882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 9.8847 5.3593 4.7569 2.6362 1.7510 1.7510 1.7652 1.3330 1.3330 1.3155 1.0443 1.0443 0.9292 0.7617 0.6946 0.6783 0.6280 0.6280 0.0022 0.5238 0.4432 0.4432 0.3967 0.3967 0.3654 0.1611 0.1720 0.1720 0.1651 0.1728 0.1836 0.3433 0.3160 0.3160 0.2194 0.2840 0.2737 0.2737 0.2519 0.2398 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.01363351 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.62394296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32467179 PAW double counting = 61859.30328121 -60237.87447863 entropy T*S EENTRO = -0.00169220 eigenvalues EBANDS = -2414.73710529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14479225 eV energy without entropy = -416.14310005 energy(sigma->0) = -416.14422818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3081 total energy-change (2. order) :-0.5110491E-04 (-0.3204451E-07) number of electron 674.0000009 magnetization 0.0018865 augmentation part 200.2442473 magnetization 0.0018088 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.550677 electrons x Angstroem Tr[quadrupol] -14435.218693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008872 eV added-field ion interaction -6.277901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10756E-02 rms(broyden)= 0.10749E-02 rms(prec ) = 0.15771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 9.9403 5.4706 4.7899 2.7882 1.8639 1.7476 1.7476 1.4162 1.4162 1.3597 1.0709 1.0472 1.0472 0.7526 0.7526 0.0031 0.6658 0.6366 0.6366 0.6152 0.4555 0.4555 0.4040 0.3874 0.1717 0.1717 0.1616 0.1652 0.1736 0.1793 0.1888 0.3651 0.3383 0.3383 0.3110 0.3110 0.2397 0.2397 0.2520 0.2715 0.2745 0.2825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.36552013 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.68395836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32466594 PAW double counting = 61859.28891034 -60237.85999793 entropy T*S EENTRO = -0.00169165 eigenvalues EBANDS = -2413.02913214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14484336 eV energy without entropy = -416.14315171 energy(sigma->0) = -416.14427947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) :-0.4958295E-04 (-0.7452476E-07) number of electron 674.0000009 magnetization 0.0012161 augmentation part 200.2442948 magnetization 0.0010538 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.551206 electrons x Angstroem Tr[quadrupol] -14435.054391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008889 eV added-field ion interaction -9.573126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91434E-03 rms(broyden)= 0.91361E-03 rms(prec ) = 0.13219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1161 9.9383 6.0305 4.7840 2.9988 2.1841 1.7633 1.7633 1.5223 1.5223 1.3133 1.1509 1.0675 1.0675 0.8669 0.7612 0.6928 0.6928 0.0055 0.6160 0.6160 0.5811 0.4478 0.4478 0.3961 0.1560 0.1832 0.1832 0.1649 0.1718 0.1718 0.1712 0.3771 0.3631 0.3435 0.3195 0.3155 0.2395 0.2395 0.2924 0.2520 0.2646 0.2719 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.07027738 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.70324088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32470071 PAW double counting = 61859.28000490 -60237.85113328 entropy T*S EENTRO = -0.00168901 eigenvalues EBANDS = -2409.71465307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14489294 eV energy without entropy = -416.14320393 energy(sigma->0) = -416.14432994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3658 total energy-change (2. order) :-0.5629814E-04 (-0.7418066E-07) number of electron 674.0000009 magnetization 0.0006994 augmentation part 200.2443472 magnetization 0.0005786 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.551513 electrons x Angstroem Tr[quadrupol] -14434.971299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008899 eV added-field ion interaction -11.223962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63676E-03 rms(broyden)= 0.63571E-03 rms(prec ) = 0.85752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 9.9399 6.2356 4.7963 2.9292 2.9292 1.7922 1.7438 1.5280 1.5280 1.2994 1.1053 1.1053 1.1656 0.9679 0.0083 0.7578 0.6910 0.6848 0.6201 0.6201 0.6076 0.5086 0.4090 0.4090 0.4025 0.1504 0.3747 0.3625 0.3506 0.1648 0.1660 0.1781 0.1710 0.1726 0.1887 0.3162 0.3143 0.2951 0.2392 0.2392 0.2515 0.2801 0.2651 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.41943176 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.67175709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32462356 PAW double counting = 61859.30393527 -60237.87521176 entropy T*S EENTRO = -0.00168753 eigenvalues EBANDS = -2408.09512376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14494924 eV energy without entropy = -416.14326170 energy(sigma->0) = -416.14438673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3256 total energy-change (2. order) :-0.3414187E-04 (-0.4998798E-07) number of electron 674.0000009 magnetization 0.0026302 augmentation part 200.2443961 magnetization 0.0025694 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.551527 electrons x Angstroem Tr[quadrupol] -14434.885983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008899 eV added-field ion interaction -12.869806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51984E-03 rms(broyden)= 0.51857E-03 rms(prec ) = 0.64083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 7.1841 5.4606 4.1721 2.6201 2.6201 1.7557 1.7557 1.5233 1.4223 1.2162 1.1026 1.1026 1.0042 0.0132 0.7796 0.7796 0.6813 0.6486 0.6127 0.5610 0.5017 0.4366 0.1653 0.1690 0.1793 0.1793 0.1932 0.3898 0.3898 0.2361 0.2398 0.3601 0.2522 0.2700 0.2759 0.2906 0.2973 0.3411 0.3382 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.77358763 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.60574636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32453570 PAW double counting = 61859.33384708 -60237.90527239 entropy T*S EENTRO = -0.00168681 eigenvalues EBANDS = -2406.51508854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14498338 eV energy without entropy = -416.14329657 energy(sigma->0) = -416.14442111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6724 total energy-change (2. order) : 0.3668954E-03 (-0.1981502E-05) number of electron 674.0000009 magnetization 0.0010216 augmentation part 200.2450032 magnetization 0.0008111 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.551494 electrons x Angstroem Tr[quadrupol] -14435.203999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008898 eV added-field ion interaction -6.287212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25382E-03 rms(broyden)= 0.25084E-03 rms(prec ) = 0.27246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 7.6093 5.5718 4.2985 2.7045 2.7045 1.7469 1.7469 1.5444 1.3390 1.3390 1.1341 1.1341 1.0054 0.7973 0.7973 0.0156 0.7131 0.6627 0.6261 0.6074 0.5645 0.5084 0.4338 0.1654 0.1690 0.1764 0.1806 0.1911 0.3834 0.3834 0.3583 0.3411 0.2363 0.2396 0.3280 0.3180 0.2972 0.2521 0.2876 0.2758 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.35618279 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403138.03957328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32540951 PAW double counting = 61859.50082646 -60238.07318374 entropy T*S EENTRO = -0.00168012 eigenvalues EBANDS = -2413.66343841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14461649 eV energy without entropy = -416.14293637 energy(sigma->0) = -416.14405645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4688 total energy-change (2. order) :-0.2431218E-03 (-0.1510290E-06) number of electron 674.0000009 magnetization 0.0011677 augmentation part 200.2450040 magnetization 0.0011201 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.550986 electrons x Angstroem Tr[quadrupol] -14435.281667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008882 eV added-field ion interaction -4.637482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27146E-03 rms(broyden)= 0.26899E-03 rms(prec ) = 0.29941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0828 7.8076 5.6084 4.2832 3.0714 2.5792 1.8571 1.6668 1.5529 1.3457 1.3457 1.1253 1.1253 0.9875 0.8498 0.8498 0.7785 0.0159 0.6936 0.6188 0.6342 0.5645 0.5281 0.4275 0.4275 0.3868 0.1653 0.1689 0.1769 0.1769 0.1919 0.3584 0.2233 0.3360 0.3360 0.2408 0.3180 0.2966 0.2966 0.2511 0.2587 0.2699 0.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.00592939 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.95147831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32512856 PAW double counting = 61859.47567402 -60238.04778597 entropy T*S EENTRO = -0.00168004 eigenvalues EBANDS = -2415.40148757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14485961 eV energy without entropy = -416.14317956 energy(sigma->0) = -416.14429959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3326 total energy-change (2. order) :-0.7764703E-04 (-0.5058477E-07) number of electron 674.0000009 magnetization 0.0009670 augmentation part 200.2449986 magnetization 0.0008662 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.550547 electrons x Angstroem Tr[quadrupol] -14435.278010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008867 eV added-field ion interaction -4.633785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24152E-03 rms(broyden)= 0.23878E-03 rms(prec ) = 0.30245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0958 8.3553 5.7422 4.2774 3.3971 2.5230 1.8785 1.6556 1.5536 1.3541 1.1956 1.1956 1.1380 0.9913 0.9913 0.9631 0.7929 0.0167 0.7295 0.6366 0.6239 0.5792 0.5539 0.4905 0.4441 0.3847 0.1653 0.1697 0.1776 0.1776 0.1898 0.1979 0.3609 0.3531 0.3407 0.2394 0.3238 0.3185 0.2511 0.2545 0.2699 0.2782 0.2970 0.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.00963978 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.89807720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32506576 PAW double counting = 61859.44572037 -60238.01738666 entropy T*S EENTRO = -0.00167966 eigenvalues EBANDS = -2415.45905994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14493725 eV energy without entropy = -416.14325759 energy(sigma->0) = -416.14437737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3557 total energy-change (2. order) :-0.5623820E-04 (-0.6525616E-07) number of electron 674.0000009 magnetization 0.0009143 augmentation part 200.2449965 magnetization 0.0008176 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.550090 electrons x Angstroem Tr[quadrupol] -14435.191026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008853 eV added-field ion interaction -6.271203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38674E-03 rms(broyden)= 0.38503E-03 rms(prec ) = 0.55625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 8.5312 5.8534 4.3087 3.5233 2.4465 1.8986 1.6561 1.5083 1.3376 1.3376 1.3639 1.1573 1.0366 1.0366 0.9962 0.7921 0.0182 0.7368 0.6555 0.6555 0.6126 0.5670 0.5234 0.4507 0.4389 0.3897 0.1653 0.1688 0.1723 0.1780 0.1813 0.1906 0.3580 0.3501 0.3321 0.3321 0.3179 0.2395 0.2971 0.2487 0.2534 0.2854 0.2751 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.37223703 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.83822690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32496428 PAW double counting = 61859.44640526 -60238.01783608 entropy T*S EENTRO = -0.00167909 eigenvalues EBANDS = -2413.88169828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14499349 eV energy without entropy = -416.14331440 energy(sigma->0) = -416.14443379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.1936035E-04 (-0.3033489E-07) number of electron 674.0000009 magnetization 0.0006726 augmentation part 200.2449973 magnetization 0.0005807 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.549813 electrons x Angstroem Tr[quadrupol] -14435.105136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008844 eV added-field ion interaction -7.908485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45478E-03 rms(broyden)= 0.45334E-03 rms(prec ) = 0.66910E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 8.0137 5.4687 3.7783 3.1891 2.3523 1.7024 1.5257 1.4224 1.4224 1.3503 1.1637 1.0750 0.9434 0.7916 0.7916 0.0182 0.6904 0.6470 0.6335 0.5579 0.5071 0.5071 0.4042 0.3989 0.3811 0.1714 0.1731 0.1779 0.1822 0.1974 0.3463 0.3330 0.3238 0.3161 0.2385 0.2492 0.2551 0.2858 0.2777 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.73496340 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.78778471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32489328 PAW double counting = 61859.44876644 -60238.02003682 entropy T*S EENTRO = -0.00167857 eigenvalues EBANDS = -2412.29497617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14501285 eV energy without entropy = -416.14333428 energy(sigma->0) = -416.14445333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2987 total energy-change (2. order) :-0.2103455E-04 (-0.2672016E-07) number of electron 674.0000009 magnetization 0.0004802 augmentation part 200.2449943 magnetization 0.0004223 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.549662 electrons x Angstroem Tr[quadrupol] -14434.936712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008839 eV added-field ion interaction -11.186309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36337E-03 rms(broyden)= 0.36156E-03 rms(prec ) = 0.53848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 8.5410 5.4293 3.8054 3.3004 2.4007 1.8271 1.8271 1.4980 1.4980 1.3539 1.1290 1.1290 0.9473 0.8637 0.7924 0.0174 0.6944 0.6626 0.6248 0.6248 0.5164 0.5164 0.4498 0.3946 0.3946 0.1711 0.1728 0.1776 0.1821 0.1979 0.3580 0.3435 0.3329 0.2388 0.3171 0.3046 0.2494 0.2548 0.2869 0.2686 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.45714459 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.74987414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32482781 PAW double counting = 61859.44958480 -60238.02080417 entropy T*S EENTRO = -0.00167847 eigenvalues EBANDS = -2409.05507463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14503389 eV energy without entropy = -416.14335542 energy(sigma->0) = -416.14447440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3020 total energy-change (2. order) :-0.1446286E-04 (-0.3128342E-07) number of electron 674.0000009 magnetization 0.0004623 augmentation part 200.2449877 magnetization 0.0004286 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.549559 electrons x Angstroem Tr[quadrupol] -14434.851963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008836 eV added-field ion interaction -12.823890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23922E-03 rms(broyden)= 0.23646E-03 rms(prec ) = 0.35457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 8.5917 5.4860 3.7949 3.3053 2.4213 2.3310 1.7758 1.4959 1.4959 1.3877 1.1104 1.1104 0.9520 0.8800 0.7870 0.0173 0.7167 0.6752 0.6300 0.6300 0.5131 0.5131 0.4716 0.3996 0.3996 0.1705 0.1705 0.1781 0.1813 0.1977 0.2306 0.3568 0.3568 0.3344 0.3344 0.3168 0.2493 0.2555 0.2937 0.2880 0.2724 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.81956728 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.72607860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32479566 PAW double counting = 61859.45022010 -60238.02139931 entropy T*S EENTRO = -0.00167913 eigenvalues EBANDS = -2407.44131466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14504835 eV energy without entropy = -416.14336922 energy(sigma->0) = -416.14448864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2377 total energy-change (2. order) :-0.1851069E-05 (-0.5321680E-08) number of electron 674.0000009 magnetization 0.0004623 augmentation part 200.2449877 magnetization 0.0004286 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.549632 electrons x Angstroem Tr[quadrupol] -14434.935120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008838 eV added-field ion interaction -11.185682 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.45777247 Ewald energy TEWEN = 353109.50020699 -Hartree energ DENC = -403137.72799805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32480331 PAW double counting = 61859.44752606 -60238.01868787 entropy T*S EENTRO = -0.00167917 eigenvalues EBANDS = -2409.07762726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14505020 eV energy without entropy = -416.14337104 energy(sigma->0) = -416.14449048 -------------------------------------------------------------------------------------------------------- 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 -73.6399 2 -73.6302 3 -73.6342 4 -73.6381 5 -73.6417 6 -73.6408 7 -73.6397 8 -73.6456 9 -73.6453 10 -73.6294 11 -73.6388 12 -73.6270 13 -73.6416 14 -73.6322 15 -73.6452 16 -73.6362 17 -74.1513 18 -74.1644 19 -74.1520 20 -74.1526 21 -74.1470 22 -74.1648 23 -74.1540 24 -74.1730 25 -74.1575 26 -74.1511 27 -74.1548 28 -74.1505 29 -74.1601 30 -74.1568 31 -74.1559 32 -74.1667 33 -74.1904 34 -74.1518 35 -74.1784 36 -74.1593 37 -74.1446 38 -74.1429 39 -74.1499 40 -74.1514 41 -74.1585 42 -74.1514 43 -74.1571 44 -74.1548 45 -74.1435 46 -74.1535 47 -74.1732 48 -74.1423 49 -73.6953 50 -73.6089 51 -73.6634 52 -73.6276 53 -73.6796 54 -73.6189 55 -73.6533 56 -73.6419 57 -73.6330 58 -73.6394 59 -73.6349 60 -73.6362 61 -73.6541 62 -73.6571 63 -73.6305 64 -73.6428 65 -41.4233 66 -41.0839 67 -39.6436 68 -40.0253 69 -76.3934 70 -76.0755 71 -77.7364 72 -77.3068 73 -95.4821 E-fermi : 0.0122 XC(G=0): -5.1472 alpha+bet : -5.4004 Fermi energy: 0.0121611615 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2565 1.00000 2 -21.8884 1.00000 3 -21.6420 1.00000 4 -20.7175 1.00000 5 -11.3515 1.00000 6 -10.3042 1.00000 7 -9.5865 1.00000 8 -8.5900 1.00000 9 -8.2257 1.00000 10 -7.7524 1.00000 11 -7.7517 1.00000 12 -7.7502 1.00000 13 -7.7462 1.00000 14 -7.7433 1.00000 15 -7.7406 1.00000 16 -7.6520 1.00000 17 -7.5782 1.00000 18 -7.3082 1.00000 19 -7.1149 1.00000 20 -7.0641 1.00000 21 -6.8189 1.00000 22 -6.8180 1.00000 23 -6.8156 1.00000 24 -6.6762 1.00000 25 -6.6751 1.00000 26 -6.6743 1.00000 27 -6.6683 1.00000 28 -6.6645 1.00000 29 -6.6563 1.00000 30 -6.6548 1.00000 31 -6.6518 1.00000 32 -6.6514 1.00000 33 -6.2157 1.00000 34 -6.2135 1.00000 35 -6.2118 1.00000 36 -5.9238 1.00000 37 -5.9214 1.00000 38 -5.9167 1.00000 39 -5.9133 1.00000 40 -5.9108 1.00000 41 -5.9070 1.00000 42 -5.9043 1.00000 43 -5.9031 1.00000 44 -5.9014 1.00000 45 -5.9005 1.00000 46 -5.8973 1.00000 47 -5.8971 1.00000 48 -5.8948 1.00000 49 -5.8907 1.00000 50 -5.8899 1.00000 51 -5.8151 1.00000 52 -5.8078 1.00000 53 -5.8044 1.00000 54 -5.7495 1.00000 55 -5.7456 1.00000 56 -5.7435 1.00000 57 -5.7424 1.00000 58 -5.7407 1.00000 59 -5.7375 1.00000 60 -5.5718 1.00000 61 -5.5684 1.00000 62 -5.5508 1.00000 63 -5.5494 1.00000 64 -5.5467 1.00000 65 -5.5420 1.00000 66 -5.4300 1.00000 67 -5.4293 1.00000 68 -5.4219 1.00000 69 -5.4197 1.00000 70 -5.4194 1.00000 71 -5.4158 1.00000 72 -5.3358 1.00000 73 -5.0884 1.00000 74 -5.0767 1.00000 75 -5.0745 1.00000 76 -5.0727 1.00000 77 -5.0708 1.00000 78 -5.0685 1.00000 79 -5.0010 1.00000 80 -4.9802 1.00000 81 -4.9714 1.00000 82 -4.9378 1.00000 83 -4.9241 1.00000 84 -4.9183 1.00000 85 -4.9095 1.00000 86 -4.9075 1.00000 87 -4.9052 1.00000 88 -4.8810 1.00000 89 -4.8731 1.00000 90 -4.8702 1.00000 91 -4.8675 1.00000 92 -4.8664 1.00000 93 -4.8640 1.00000 94 -4.8323 1.00000 95 -4.7360 1.00000 96 -4.5002 1.00000 97 -4.4747 1.00000 98 -4.4622 1.00000 99 -4.4585 1.00000 100 -4.4557 1.00000 101 -4.4498 1.00000 102 -4.4188 1.00000 103 -4.4093 1.00000 104 -4.4080 1.00000 105 -4.4032 1.00000 106 -4.4020 1.00000 107 -4.4002 1.00000 108 -4.3984 1.00000 109 -4.3960 1.00000 110 -4.3950 1.00000 111 -4.3924 1.00000 112 -4.3862 1.00000 113 -4.3775 1.00000 114 -4.2834 1.00000 115 -4.2722 1.00000 116 -4.2662 1.00000 117 -4.2645 1.00000 118 -4.2637 1.00000 119 -4.2602 1.00000 120 -4.2028 1.00000 121 -4.0204 1.00000 122 -3.9925 1.00000 123 -3.9824 1.00000 124 -3.9757 1.00000 125 -3.9696 1.00000 126 -3.9636 1.00000 127 -3.9620 1.00000 128 -3.9588 1.00000 129 -3.9407 1.00000 130 -3.8949 1.00000 131 -3.8886 1.00000 132 -3.8865 1.00000 133 -3.8594 1.00000 134 -3.8450 1.00000 135 -3.8288 1.00000 136 -3.8230 1.00000 137 -3.8188 1.00000 138 -3.8080 1.00000 139 -3.8050 1.00000 140 -3.7733 1.00000 141 -3.6775 1.00000 142 -3.6726 1.00000 143 -3.6719 1.00000 144 -3.6702 1.00000 145 -3.6593 1.00000 146 -3.6583 1.00000 147 -3.6534 1.00000 148 -3.6521 1.00000 149 -3.6346 1.00000 150 -3.5415 1.00000 151 -3.5401 1.00000 152 -3.4451 1.00000 153 -3.4417 1.00000 154 -3.4404 1.00000 155 -3.4361 1.00000 156 -3.4294 1.00000 157 -3.4245 1.00000 158 -3.3519 1.00000 159 -3.3483 1.00000 160 -3.3410 1.00000 161 -3.3209 1.00000 162 -3.1874 1.00000 163 -3.1856 1.00000 164 -3.1844 1.00000 165 -3.1807 1.00000 166 -3.1775 1.00000 167 -3.1727 1.00000 168 -3.0961 1.00000 169 -3.0810 1.00000 170 -3.0794 1.00000 171 -3.0753 1.00000 172 -3.0718 1.00000 173 -3.0660 1.00000 174 -3.0614 1.00000 175 -3.0372 1.00000 176 -3.0218 1.00000 177 -3.0142 1.00000 178 -3.0024 1.00000 179 -3.0002 1.00000 180 -2.9947 1.00000 181 -2.9895 1.00000 182 -2.9881 1.00000 183 -2.9858 1.00000 184 -2.9847 1.00000 185 -2.9817 1.00000 186 -2.9767 1.00000 187 -2.9760 1.00000 188 -2.9726 1.00000 189 -2.9712 1.00000 190 -2.9691 1.00000 191 -2.9659 1.00000 192 -2.9623 1.00000 193 -2.9572 1.00000 194 -2.9551 1.00000 195 -2.9406 1.00000 196 -2.9010 1.00000 197 -2.8538 1.00000 198 -2.8472 1.00000 199 -2.8438 1.00000 200 -2.8404 1.00000 201 -2.8392 1.00000 202 -2.8158 1.00000 203 -2.7998 1.00000 204 -2.7899 1.00000 205 -2.7760 1.00000 206 -2.7750 1.00000 207 -2.7699 1.00000 208 -2.7226 1.00000 209 -2.7059 1.00000 210 -2.6966 1.00000 211 -2.6862 1.00000 212 -2.6787 1.00000 213 -2.6698 1.00000 214 -2.6616 1.00000 215 -2.6568 1.00000 216 -2.6500 1.00000 217 -2.4602 1.00000 218 -2.3592 1.00000 219 -2.2884 1.00000 220 -2.2838 1.00000 221 -2.2764 1.00000 222 -2.2730 1.00000 223 -2.2696 1.00000 224 -2.2671 1.00000 225 -2.2210 1.00000 226 -2.2155 1.00000 227 -2.2139 1.00000 228 -2.2104 1.00000 229 -2.2066 1.00000 230 -2.2049 1.00000 231 -2.1571 1.00000 232 -2.1534 1.00000 233 -2.1476 1.00000 234 -2.0971 1.00000 235 -2.0856 1.00000 236 -2.0603 1.00000 237 -2.0122 1.00000 238 -2.0088 1.00000 239 -2.0075 1.00000 240 -2.0013 1.00000 241 -1.9987 1.00000 242 -1.9938 1.00000 243 -1.9290 1.00000 244 -1.9205 1.00000 245 -1.9182 1.00000 246 -1.9125 1.00000 247 -1.8562 1.00000 248 -1.8003 1.00000 249 -1.6388 1.00000 250 -1.6293 1.00000 251 -1.6188 1.00000 252 -1.6157 1.00000 253 -1.6142 1.00000 254 -1.6083 1.00000 255 -1.5729 1.00000 256 -1.5610 1.00000 257 -1.5429 1.00000 258 -1.5387 1.00000 259 -1.5343 1.00000 260 -1.5310 1.00000 261 -1.5296 1.00000 262 -1.5252 1.00000 263 -1.5039 1.00000 264 -1.5014 1.00000 265 -1.4990 1.00000 266 -1.4964 1.00000 267 -1.4905 1.00000 268 -1.4846 1.00000 269 -1.3331 1.00000 270 -1.3268 1.00000 271 -1.3228 1.00000 272 -1.3165 1.00000 273 -1.3138 1.00000 274 -1.3109 1.00000 275 -1.2815 1.00000 276 -1.2610 1.00000 277 -1.2577 1.00000 278 -1.2564 1.00000 279 -1.2403 1.00000 280 -1.2160 1.00000 281 -1.2090 1.00000 282 -1.2058 1.00000 283 -1.2021 1.00000 284 -1.1990 1.00000 285 -1.1759 1.00000 286 -1.1676 1.00000 287 -1.1050 1.00000 288 -1.0759 1.00000 289 -1.0535 1.00000 290 -1.0466 1.00000 291 -1.0455 1.00000 292 -1.0356 1.00000 293 -1.0340 1.00000 294 -1.0255 1.00000 295 -0.9325 1.00000 296 -0.9307 1.00000 297 -0.9282 1.00000 298 -0.7563 1.00000 299 -0.7489 1.00000 300 -0.7134 1.00000 301 -0.5291 1.00000 302 -0.5268 1.00000 303 -0.5224 1.00000 304 -0.5205 1.00000 305 -0.5171 1.00000 306 -0.5160 1.00000 307 -0.4568 1.00000 308 -0.4536 1.00000 309 -0.3785 1.00000 310 -0.3352 1.00000 311 -0.3240 1.00000 312 -0.3207 1.00000 313 -0.3182 1.00000 314 -0.2880 1.00000 315 -0.2809 1.00000 316 -0.2084 1.00000 317 -0.1826 1.00000 318 -0.1787 1.00000 319 -0.1196 1.00062 320 -0.1188 1.00067 321 -0.1171 1.00079 322 -0.0115 0.85464 323 -0.0036 0.75317 324 0.0426 0.07567 325 0.0433 0.06998 326 0.0470 0.04123 327 0.0508 0.01750 328 0.0512 0.01509 329 0.0534 0.00382 330 0.0581 -0.01436 331 0.0597 -0.01928 332 0.0605 -0.02138 333 0.0682 -0.03352 334 0.0695 -0.03440 335 0.0762 -0.03500 336 0.1132 -0.00749 337 0.1135 -0.00731 338 0.1157 -0.00630 339 0.2438 -0.00000 340 0.2585 -0.00000 341 0.2732 -0.00000 342 0.2735 -0.00000 343 0.2837 -0.00000 344 0.2905 -0.00000 345 0.2927 -0.00000 346 0.2946 -0.00000 347 0.3096 -0.00000 348 0.3107 -0.00000 349 0.3150 -0.00000 350 0.3159 -0.00000 351 0.3185 -0.00000 352 0.3210 -0.00000 353 0.3532 -0.00000 354 0.3919 -0.00000 355 0.5990 -0.00000 356 0.6002 -0.00000 357 0.6002 -0.00000 358 0.6257 -0.00000 359 0.6262 -0.00000 360 0.6271 -0.00000 361 0.6895 -0.00000 362 0.9558 -0.00000 363 0.9690 -0.00000 364 0.9926 -0.00000 365 2.0793 0.00000 366 2.0808 0.00000 367 2.0812 0.00000 368 2.0829 0.00000 369 2.0832 0.00000 370 2.0850 0.00000 371 2.3427 0.00000 372 2.3654 0.00000 373 2.3802 0.00000 374 2.3824 0.00000 375 2.3975 0.00000 376 2.4014 0.00000 377 2.4263 0.00000 378 2.4506 0.00000 379 2.5265 0.00000 380 2.6080 0.00000 381 2.6179 0.00000 382 2.6191 0.00000 383 2.6202 0.00000 384 2.6430 0.00000 385 2.6640 0.00000 386 2.7465 0.00000 387 2.7547 0.00000 388 2.7585 0.00000 389 3.0888 0.00000 390 3.0966 0.00000 391 3.1036 0.00000 392 3.5870 0.00000 393 3.6978 0.00000 394 3.7170 0.00000 395 3.7309 0.00000 396 3.7368 0.00000 397 3.7599 0.00000 398 3.7950 0.00000 399 4.5133 0.00000 400 4.6123 0.00000 401 4.6331 0.00000 402 4.6694 0.00000 403 4.6786 0.00000 404 4.7268 0.00000 405 4.8149 0.00000 406 5.2403 0.00000 407 5.4141 0.00000 408 5.5101 0.00000 409 5.5520 0.00000 410 5.5791 0.00000 411 5.5826 0.00000 412 5.5968 0.00000 413 5.6223 0.00000 414 5.6596 0.00000 415 5.7580 0.00000 416 5.7935 0.00000 417 5.9635 0.00000 418 6.0132 0.00000 419 6.0432 0.00000 420 6.0471 0.00000 421 6.1211 0.00000 422 6.1410 0.00000 423 6.1598 0.00000 424 6.1768 0.00000 425 6.2622 0.00000 426 6.2986 0.00000 427 6.5150 0.00000 428 6.5612 0.00000 429 6.5924 0.00000 430 6.6113 0.00000 431 6.6246 0.00000 432 6.7140 0.00000 433 6.7399 0.00000 434 6.7611 0.00000 435 6.7674 0.00000 436 6.8987 0.00000 437 6.9891 0.00000 438 7.1381 0.00000 439 7.1574 0.00000 440 7.1898 0.00000 441 7.2546 0.00000 442 7.3073 0.00000 443 7.3346 0.00000 444 7.3636 0.00000 445 7.4118 0.00000 446 7.4378 0.00000 447 7.4863 0.00000 448 7.5081 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.2565 1.00000 2 -21.8883 1.00000 3 -21.6418 1.00000 4 -20.7174 1.00000 5 -11.3515 1.00000 6 -10.3038 1.00000 7 -9.3432 1.00000 8 -8.6645 1.00000 9 -8.5892 1.00000 10 -8.0535 1.00000 11 -8.0522 1.00000 12 -7.9864 1.00000 13 -7.6539 1.00000 14 -7.5789 1.00000 15 -7.3469 1.00000 16 -7.3073 1.00000 17 -7.1629 1.00000 18 -7.1621 1.00000 19 -7.0344 1.00000 20 -6.8718 1.00000 21 -6.8345 1.00000 22 -6.8276 1.00000 23 -6.8208 1.00000 24 -6.8163 1.00000 25 -6.6475 1.00000 26 -6.6461 1.00000 27 -6.5913 1.00000 28 -6.4898 1.00000 29 -6.4888 1.00000 30 -6.4522 1.00000 31 -6.4237 1.00000 32 -6.4221 1.00000 33 -6.3220 1.00000 34 -6.3181 1.00000 35 -6.2882 1.00000 36 -6.2084 1.00000 37 -6.2062 1.00000 38 -6.1980 1.00000 39 -6.1006 1.00000 40 -6.0907 1.00000 41 -6.0875 1.00000 42 -6.0629 1.00000 43 -6.0596 1.00000 44 -5.9542 1.00000 45 -5.9487 1.00000 46 -5.9361 1.00000 47 -5.8971 1.00000 48 -5.8506 1.00000 49 -5.8442 1.00000 50 -5.7781 1.00000 51 -5.7764 1.00000 52 -5.7528 1.00000 53 -5.7501 1.00000 54 -5.7321 1.00000 55 -5.7241 1.00000 56 -5.7093 1.00000 57 -5.7002 1.00000 58 -5.6908 1.00000 59 -5.6890 1.00000 60 -5.6825 1.00000 61 -5.6757 1.00000 62 -5.6700 1.00000 63 -5.6657 1.00000 64 -5.6013 1.00000 65 -5.5886 1.00000 66 -5.5191 1.00000 67 -5.5166 1.00000 68 -5.4562 1.00000 69 -5.4391 1.00000 70 -5.4260 1.00000 71 -5.3712 1.00000 72 -5.3436 1.00000 73 -5.3324 1.00000 74 -5.3256 1.00000 75 -5.2859 1.00000 76 -5.2592 1.00000 77 -5.2549 1.00000 78 -5.1412 1.00000 79 -5.1340 1.00000 80 -5.0290 1.00000 81 -5.0235 1.00000 82 -4.9656 1.00000 83 -4.9580 1.00000 84 -4.9452 1.00000 85 -4.9129 1.00000 86 -4.8976 1.00000 87 -4.8584 1.00000 88 -4.8125 1.00000 89 -4.8057 1.00000 90 -4.7900 1.00000 91 -4.7814 1.00000 92 -4.7627 1.00000 93 -4.7435 1.00000 94 -4.7350 1.00000 95 -4.7157 1.00000 96 -4.6982 1.00000 97 -4.6602 1.00000 98 -4.6168 1.00000 99 -4.6144 1.00000 100 -4.5586 1.00000 101 -4.5556 1.00000 102 -4.5121 1.00000 103 -4.5089 1.00000 104 -4.4920 1.00000 105 -4.4804 1.00000 106 -4.4702 1.00000 107 -4.4393 1.00000 108 -4.4342 1.00000 109 -4.3626 1.00000 110 -4.3585 1.00000 111 -4.3414 1.00000 112 -4.3153 1.00000 113 -4.3031 1.00000 114 -4.2902 1.00000 115 -4.2461 1.00000 116 -4.2382 1.00000 117 -4.2193 1.00000 118 -4.1773 1.00000 119 -4.1088 1.00000 120 -4.1008 1.00000 121 -4.0901 1.00000 122 -4.0595 1.00000 123 -4.0557 1.00000 124 -3.9972 1.00000 125 -3.9753 1.00000 126 -3.9232 1.00000 127 -3.9014 1.00000 128 -3.8971 1.00000 129 -3.8945 1.00000 130 -3.8748 1.00000 131 -3.8661 1.00000 132 -3.8374 1.00000 133 -3.7997 1.00000 134 -3.7901 1.00000 135 -3.7871 1.00000 136 -3.7802 1.00000 137 -3.7472 1.00000 138 -3.7392 1.00000 139 -3.7207 1.00000 140 -3.7079 1.00000 141 -3.6895 1.00000 142 -3.6806 1.00000 143 -3.6694 1.00000 144 -3.6576 1.00000 145 -3.6246 1.00000 146 -3.6117 1.00000 147 -3.5759 1.00000 148 -3.5088 1.00000 149 -3.4995 1.00000 150 -3.4901 1.00000 151 -3.4823 1.00000 152 -3.4764 1.00000 153 -3.4711 1.00000 154 -3.4473 1.00000 155 -3.4233 1.00000 156 -3.4005 1.00000 157 -3.3872 1.00000 158 -3.3787 1.00000 159 -3.3596 1.00000 160 -3.3527 1.00000 161 -3.3316 1.00000 162 -3.3094 1.00000 163 -3.2874 1.00000 164 -3.2770 1.00000 165 -3.2756 1.00000 166 -3.2662 1.00000 167 -3.2613 1.00000 168 -3.2364 1.00000 169 -3.2238 1.00000 170 -3.2154 1.00000 171 -3.2027 1.00000 172 -3.1628 1.00000 173 -3.1546 1.00000 174 -3.1507 1.00000 175 -3.1359 1.00000 176 -3.1179 1.00000 177 -3.1133 1.00000 178 -3.1021 1.00000 179 -3.0920 1.00000 180 -3.0783 1.00000 181 -3.0756 1.00000 182 -3.0533 1.00000 183 -3.0266 1.00000 184 -2.9955 1.00000 185 -2.9898 1.00000 186 -2.9732 1.00000 187 -2.9604 1.00000 188 -2.9569 1.00000 189 -2.9483 1.00000 190 -2.9356 1.00000 191 -2.9258 1.00000 192 -2.9236 1.00000 193 -2.9162 1.00000 194 -2.9121 1.00000 195 -2.9014 1.00000 196 -2.8863 1.00000 197 -2.8825 1.00000 198 -2.8777 1.00000 199 -2.8142 1.00000 200 -2.8103 1.00000 201 -2.7619 1.00000 202 -2.7261 1.00000 203 -2.6995 1.00000 204 -2.6678 1.00000 205 -2.6318 1.00000 206 -2.6202 1.00000 207 -2.6087 1.00000 208 -2.6021 1.00000 209 -2.5768 1.00000 210 -2.5146 1.00000 211 -2.5003 1.00000 212 -2.4971 1.00000 213 -2.4888 1.00000 214 -2.4788 1.00000 215 -2.4601 1.00000 216 -2.3396 1.00000 217 -2.3275 1.00000 218 -2.3233 1.00000 219 -2.3149 1.00000 220 -2.2873 1.00000 221 -2.2663 1.00000 222 -2.1654 1.00000 223 -2.1617 1.00000 224 -2.1598 1.00000 225 -2.1570 1.00000 226 -2.1499 1.00000 227 -2.1480 1.00000 228 -2.1430 1.00000 229 -2.1282 1.00000 230 -2.1174 1.00000 231 -2.1132 1.00000 232 -2.0987 1.00000 233 -2.0812 1.00000 234 -2.0611 1.00000 235 -2.0452 1.00000 236 -2.0377 1.00000 237 -2.0227 1.00000 238 -1.9557 1.00000 239 -1.9494 1.00000 240 -1.9384 1.00000 241 -1.9307 1.00000 242 -1.8980 1.00000 243 -1.8845 1.00000 244 -1.8478 1.00000 245 -1.8107 1.00000 246 -1.7717 1.00000 247 -1.7462 1.00000 248 -1.7212 1.00000 249 -1.7057 1.00000 250 -1.6980 1.00000 251 -1.6791 1.00000 252 -1.6651 1.00000 253 -1.5909 1.00000 254 -1.5739 1.00000 255 -1.5651 1.00000 256 -1.5345 1.00000 257 -1.4914 1.00000 258 -1.4880 1.00000 259 -1.4020 1.00000 260 -1.3849 1.00000 261 -1.3779 1.00000 262 -1.3601 1.00000 263 -1.3517 1.00000 264 -1.3418 1.00000 265 -1.3324 1.00000 266 -1.2933 1.00000 267 -1.2835 1.00000 268 -1.2157 1.00000 269 -1.1950 1.00000 270 -1.1771 1.00000 271 -1.1731 1.00000 272 -1.1632 1.00000 273 -1.1569 1.00000 274 -1.1240 1.00000 275 -1.1043 1.00000 276 -1.0969 1.00000 277 -1.0927 1.00000 278 -1.0863 1.00000 279 -1.0824 1.00000 280 -1.0703 1.00000 281 -1.0514 1.00000 282 -1.0449 1.00000 283 -1.0185 1.00000 284 -1.0017 1.00000 285 -0.9901 1.00000 286 -0.9610 1.00000 287 -0.9560 1.00000 288 -0.9337 1.00000 289 -0.9184 1.00000 290 -0.8861 1.00000 291 -0.8786 1.00000 292 -0.8361 1.00000 293 -0.8213 1.00000 294 -0.8202 1.00000 295 -0.8160 1.00000 296 -0.8088 1.00000 297 -0.7738 1.00000 298 -0.6613 1.00000 299 -0.6561 1.00000 300 -0.6120 1.00000 301 -0.6042 1.00000 302 -0.5966 1.00000 303 -0.5919 1.00000 304 -0.5597 1.00000 305 -0.5456 1.00000 306 -0.5298 1.00000 307 -0.4888 1.00000 308 -0.4792 1.00000 309 -0.4620 1.00000 310 -0.4346 1.00000 311 -0.4167 1.00000 312 -0.4122 1.00000 313 -0.4009 1.00000 314 -0.3634 1.00000 315 -0.3528 1.00000 316 -0.3484 1.00000 317 -0.3073 1.00000 318 -0.2998 1.00000 319 -0.2937 1.00000 320 -0.2753 1.00000 321 -0.2379 1.00000 322 -0.2314 1.00000 323 -0.1990 1.00000 324 -0.1944 1.00000 325 -0.1771 1.00000 326 -0.1716 1.00000 327 -0.1645 1.00000 328 -0.1552 1.00001 329 -0.1512 1.00002 330 -0.1205 1.00057 331 -0.1163 1.00084 332 -0.1074 1.00185 333 -0.1030 1.00267 334 -0.1000 1.00338 335 -0.0893 1.00725 336 -0.0780 1.01428 337 0.0024 0.66144 338 0.0210 0.35261 339 0.0243 0.30114 340 0.0284 0.24068 341 0.0775 -0.03452 342 0.0818 -0.03200 343 0.0898 -0.02525 344 0.0967 -0.01893 345 0.0991 -0.01686 346 0.1016 -0.01490 347 0.1281 -0.00250 348 0.1301 -0.00213 349 0.2433 -0.00000 350 0.2568 -0.00000 351 0.2895 -0.00000 352 0.2909 -0.00000 353 0.3172 -0.00000 354 0.3188 -0.00000 355 0.3468 -0.00000 356 0.3496 -0.00000 357 0.3621 -0.00000 358 0.5587 -0.00000 359 0.6693 -0.00000 360 0.6890 -0.00000 361 0.6918 -0.00000 362 0.7871 -0.00000 363 0.8239 -0.00000 364 0.8704 -0.00000 365 0.8819 -0.00000 366 0.9422 -0.00000 367 1.5033 0.00000 368 1.6272 0.00000 369 1.6342 0.00000 370 1.7219 0.00000 371 1.7944 0.00000 372 1.8942 0.00000 373 1.9426 0.00000 374 1.9979 0.00000 375 2.0007 0.00000 376 2.1010 0.00000 377 2.1588 0.00000 378 2.3267 0.00000 379 2.3351 0.00000 380 2.5083 0.00000 381 2.5204 0.00000 382 2.9661 0.00000 383 2.9874 0.00000 384 3.0145 0.00000 385 3.0463 0.00000 386 3.2050 0.00000 387 3.2863 0.00000 388 3.5435 0.00000 389 3.5465 0.00000 390 3.5751 0.00000 391 3.5910 0.00000 392 3.6215 0.00000 393 3.9896 0.00000 394 4.0328 0.00000 395 4.1812 0.00000 396 4.2053 0.00000 397 4.2609 0.00000 398 4.3218 0.00000 399 4.3441 0.00000 400 4.4676 0.00000 401 4.4894 0.00000 402 4.6688 0.00000 403 4.9925 0.00000 404 5.2711 0.00000 405 5.2775 0.00000 406 5.3885 0.00000 407 5.4524 0.00000 408 5.4696 0.00000 409 5.5394 0.00000 410 5.5766 0.00000 411 5.6280 0.00000 412 5.6722 0.00000 413 5.7204 0.00000 414 5.7304 0.00000 415 5.7835 0.00000 416 5.8710 0.00000 417 5.9419 0.00000 418 5.9755 0.00000 419 6.0043 0.00000 420 6.0862 0.00000 421 6.1550 0.00000 422 6.1920 0.00000 423 6.2091 0.00000 424 6.2122 0.00000 425 6.2236 0.00000 426 6.2502 0.00000 427 6.2762 0.00000 428 6.2940 0.00000 429 6.3356 0.00000 430 6.3636 0.00000 431 6.4300 0.00000 432 6.6226 0.00000 433 6.6655 0.00000 434 6.7744 0.00000 435 6.8011 0.00000 436 6.8613 0.00000 437 6.8943 0.00000 438 6.9380 0.00000 439 6.9836 0.00000 440 6.9971 0.00000 441 7.0033 0.00000 442 7.0413 0.00000 443 7.0577 0.00000 444 7.0752 0.00000 445 7.1249 0.00000 446 7.1634 0.00000 447 7.2084 0.00000 448 7.2604 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2564 1.00000 2 -21.8884 1.00000 3 -21.6419 1.00000 4 -20.7174 1.00000 5 -11.3514 1.00000 6 -10.3038 1.00000 7 -9.3432 1.00000 8 -8.6642 1.00000 9 -8.5894 1.00000 10 -8.0532 1.00000 11 -8.0526 1.00000 12 -7.9863 1.00000 13 -7.6537 1.00000 14 -7.5786 1.00000 15 -7.3466 1.00000 16 -7.3086 1.00000 17 -7.1630 1.00000 18 -7.1622 1.00000 19 -7.0343 1.00000 20 -6.8719 1.00000 21 -6.8348 1.00000 22 -6.8281 1.00000 23 -6.8187 1.00000 24 -6.8164 1.00000 25 -6.6474 1.00000 26 -6.6459 1.00000 27 -6.5912 1.00000 28 -6.4897 1.00000 29 -6.4889 1.00000 30 -6.4524 1.00000 31 -6.4238 1.00000 32 -6.4223 1.00000 33 -6.3212 1.00000 34 -6.3184 1.00000 35 -6.2877 1.00000 36 -6.2080 1.00000 37 -6.2060 1.00000 38 -6.1981 1.00000 39 -6.1024 1.00000 40 -6.0890 1.00000 41 -6.0876 1.00000 42 -6.0622 1.00000 43 -6.0596 1.00000 44 -5.9538 1.00000 45 -5.9492 1.00000 46 -5.9368 1.00000 47 -5.8996 1.00000 48 -5.8483 1.00000 49 -5.8470 1.00000 50 -5.7801 1.00000 51 -5.7771 1.00000 52 -5.7518 1.00000 53 -5.7497 1.00000 54 -5.7292 1.00000 55 -5.7261 1.00000 56 -5.7122 1.00000 57 -5.7038 1.00000 58 -5.6906 1.00000 59 -5.6872 1.00000 60 -5.6825 1.00000 61 -5.6753 1.00000 62 -5.6701 1.00000 63 -5.6655 1.00000 64 -5.5950 1.00000 65 -5.5894 1.00000 66 -5.5181 1.00000 67 -5.5167 1.00000 68 -5.4586 1.00000 69 -5.4283 1.00000 70 -5.4259 1.00000 71 -5.3676 1.00000 72 -5.3441 1.00000 73 -5.3331 1.00000 74 -5.3255 1.00000 75 -5.2958 1.00000 76 -5.2595 1.00000 77 -5.2579 1.00000 78 -5.1420 1.00000 79 -5.1359 1.00000 80 -5.0375 1.00000 81 -5.0205 1.00000 82 -4.9622 1.00000 83 -4.9570 1.00000 84 -4.9423 1.00000 85 -4.9106 1.00000 86 -4.9045 1.00000 87 -4.8611 1.00000 88 -4.8121 1.00000 89 -4.8064 1.00000 90 -4.7932 1.00000 91 -4.7825 1.00000 92 -4.7594 1.00000 93 -4.7390 1.00000 94 -4.7366 1.00000 95 -4.7127 1.00000 96 -4.6978 1.00000 97 -4.6606 1.00000 98 -4.6169 1.00000 99 -4.6111 1.00000 100 -4.5598 1.00000 101 -4.5528 1.00000 102 -4.5141 1.00000 103 -4.5096 1.00000 104 -4.4896 1.00000 105 -4.4791 1.00000 106 -4.4747 1.00000 107 -4.4431 1.00000 108 -4.4335 1.00000 109 -4.3600 1.00000 110 -4.3567 1.00000 111 -4.3345 1.00000 112 -4.3256 1.00000 113 -4.3041 1.00000 114 -4.2906 1.00000 115 -4.2404 1.00000 116 -4.2395 1.00000 117 -4.2199 1.00000 118 -4.1754 1.00000 119 -4.1088 1.00000 120 -4.1003 1.00000 121 -4.0802 1.00000 122 -4.0650 1.00000 123 -4.0550 1.00000 124 -4.0023 1.00000 125 -3.9833 1.00000 126 -3.9321 1.00000 127 -3.9091 1.00000 128 -3.8978 1.00000 129 -3.8960 1.00000 130 -3.8661 1.00000 131 -3.8542 1.00000 132 -3.8271 1.00000 133 -3.8012 1.00000 134 -3.7886 1.00000 135 -3.7877 1.00000 136 -3.7770 1.00000 137 -3.7649 1.00000 138 -3.7434 1.00000 139 -3.7197 1.00000 140 -3.7111 1.00000 141 -3.6918 1.00000 142 -3.6777 1.00000 143 -3.6680 1.00000 144 -3.6527 1.00000 145 -3.6213 1.00000 146 -3.6005 1.00000 147 -3.5697 1.00000 148 -3.5036 1.00000 149 -3.4965 1.00000 150 -3.4932 1.00000 151 -3.4861 1.00000 152 -3.4781 1.00000 153 -3.4714 1.00000 154 -3.4487 1.00000 155 -3.4193 1.00000 156 -3.4004 1.00000 157 -3.3877 1.00000 158 -3.3659 1.00000 159 -3.3588 1.00000 160 -3.3396 1.00000 161 -3.3327 1.00000 162 -3.3141 1.00000 163 -3.2875 1.00000 164 -3.2778 1.00000 165 -3.2735 1.00000 166 -3.2698 1.00000 167 -3.2574 1.00000 168 -3.2352 1.00000 169 -3.2260 1.00000 170 -3.2152 1.00000 171 -3.1977 1.00000 172 -3.1602 1.00000 173 -3.1539 1.00000 174 -3.1508 1.00000 175 -3.1244 1.00000 176 -3.1143 1.00000 177 -3.1105 1.00000 178 -3.1038 1.00000 179 -3.0950 1.00000 180 -3.0784 1.00000 181 -3.0743 1.00000 182 -3.0573 1.00000 183 -3.0285 1.00000 184 -2.9990 1.00000 185 -2.9927 1.00000 186 -2.9757 1.00000 187 -2.9592 1.00000 188 -2.9578 1.00000 189 -2.9494 1.00000 190 -2.9374 1.00000 191 -2.9314 1.00000 192 -2.9209 1.00000 193 -2.9151 1.00000 194 -2.9116 1.00000 195 -2.9040 1.00000 196 -2.8920 1.00000 197 -2.8807 1.00000 198 -2.8746 1.00000 199 -2.8383 1.00000 200 -2.8123 1.00000 201 -2.7699 1.00000 202 -2.7117 1.00000 203 -2.7024 1.00000 204 -2.6921 1.00000 205 -2.6278 1.00000 206 -2.6242 1.00000 207 -2.6084 1.00000 208 -2.6022 1.00000 209 -2.5635 1.00000 210 -2.5539 1.00000 211 -2.5013 1.00000 212 -2.4972 1.00000 213 -2.4889 1.00000 214 -2.4602 1.00000 215 -2.4326 1.00000 216 -2.3387 1.00000 217 -2.3248 1.00000 218 -2.3210 1.00000 219 -2.3167 1.00000 220 -2.3150 1.00000 221 -2.2707 1.00000 222 -2.1663 1.00000 223 -2.1624 1.00000 224 -2.1596 1.00000 225 -2.1557 1.00000 226 -2.1501 1.00000 227 -2.1489 1.00000 228 -2.1436 1.00000 229 -2.1385 1.00000 230 -2.1179 1.00000 231 -2.1111 1.00000 232 -2.0959 1.00000 233 -2.0788 1.00000 234 -2.0521 1.00000 235 -2.0479 1.00000 236 -2.0351 1.00000 237 -2.0238 1.00000 238 -1.9533 1.00000 239 -1.9486 1.00000 240 -1.9407 1.00000 241 -1.9354 1.00000 242 -1.8949 1.00000 243 -1.8812 1.00000 244 -1.8347 1.00000 245 -1.7910 1.00000 246 -1.7710 1.00000 247 -1.7424 1.00000 248 -1.7335 1.00000 249 -1.7095 1.00000 250 -1.6878 1.00000 251 -1.6778 1.00000 252 -1.6708 1.00000 253 -1.5918 1.00000 254 -1.5824 1.00000 255 -1.5606 1.00000 256 -1.5539 1.00000 257 -1.4907 1.00000 258 -1.4864 1.00000 259 -1.4017 1.00000 260 -1.3884 1.00000 261 -1.3809 1.00000 262 -1.3607 1.00000 263 -1.3479 1.00000 264 -1.3428 1.00000 265 -1.3269 1.00000 266 -1.2933 1.00000 267 -1.2802 1.00000 268 -1.2090 1.00000 269 -1.1990 1.00000 270 -1.1738 1.00000 271 -1.1705 1.00000 272 -1.1597 1.00000 273 -1.1545 1.00000 274 -1.1220 1.00000 275 -1.1190 1.00000 276 -1.0967 1.00000 277 -1.0905 1.00000 278 -1.0886 1.00000 279 -1.0803 1.00000 280 -1.0757 1.00000 281 -1.0507 1.00000 282 -1.0445 1.00000 283 -1.0182 1.00000 284 -1.0164 1.00000 285 -0.9848 1.00000 286 -0.9656 1.00000 287 -0.9581 1.00000 288 -0.9297 1.00000 289 -0.9201 1.00000 290 -0.8850 1.00000 291 -0.8784 1.00000 292 -0.8374 1.00000 293 -0.8239 1.00000 294 -0.8200 1.00000 295 -0.8119 1.00000 296 -0.8044 1.00000 297 -0.7865 1.00000 298 -0.6638 1.00000 299 -0.6550 1.00000 300 -0.6173 1.00000 301 -0.6060 1.00000 302 -0.5967 1.00000 303 -0.5818 1.00000 304 -0.5511 1.00000 305 -0.5460 1.00000 306 -0.5305 1.00000 307 -0.4906 1.00000 308 -0.4797 1.00000 309 -0.4635 1.00000 310 -0.4227 1.00000 311 -0.4177 1.00000 312 -0.4069 1.00000 313 -0.3998 1.00000 314 -0.3643 1.00000 315 -0.3505 1.00000 316 -0.3465 1.00000 317 -0.3107 1.00000 318 -0.2971 1.00000 319 -0.2936 1.00000 320 -0.2755 1.00000 321 -0.2366 1.00000 322 -0.2302 1.00000 323 -0.2022 1.00000 324 -0.1966 1.00000 325 -0.1740 1.00000 326 -0.1729 1.00000 327 -0.1643 1.00000 328 -0.1538 1.00001 329 -0.1495 1.00002 330 -0.1221 1.00049 331 -0.1147 1.00098 332 -0.1088 1.00165 333 -0.1053 1.00221 334 -0.0921 1.00601 335 -0.0847 1.00972 336 -0.0781 1.01420 337 0.0017 0.67225 338 0.0195 0.37732 339 0.0249 0.29142 340 0.0296 0.22412 341 0.0771 -0.03468 342 0.0806 -0.03282 343 0.0885 -0.02642 344 0.0933 -0.02201 345 0.0961 -0.01952 346 0.1049 -0.01241 347 0.1285 -0.00242 348 0.1303 -0.00210 349 0.2475 -0.00000 350 0.2627 -0.00000 351 0.2720 -0.00000 352 0.2911 -0.00000 353 0.3201 -0.00000 354 0.3227 -0.00000 355 0.3477 -0.00000 356 0.3543 -0.00000 357 0.3626 -0.00000 358 0.5540 -0.00000 359 0.6692 -0.00000 360 0.6891 -0.00000 361 0.6921 -0.00000 362 0.8017 -0.00000 363 0.8168 -0.00000 364 0.8736 -0.00000 365 0.8863 -0.00000 366 0.9389 -0.00000 367 1.5041 0.00000 368 1.6272 0.00000 369 1.6299 0.00000 370 1.7183 0.00000 371 1.7949 0.00000 372 1.9076 0.00000 373 1.9323 0.00000 374 1.9976 0.00000 375 1.9984 0.00000 376 2.1140 0.00000 377 2.1579 0.00000 378 2.3228 0.00000 379 2.3318 0.00000 380 2.5045 0.00000 381 2.5142 0.00000 382 2.9703 0.00000 383 2.9874 0.00000 384 3.0089 0.00000 385 3.0446 0.00000 386 3.2014 0.00000 387 3.2862 0.00000 388 3.5435 0.00000 389 3.5463 0.00000 390 3.5651 0.00000 391 3.5930 0.00000 392 3.6203 0.00000 393 4.0025 0.00000 394 4.0216 0.00000 395 4.1764 0.00000 396 4.2006 0.00000 397 4.2666 0.00000 398 4.3212 0.00000 399 4.3368 0.00000 400 4.4787 0.00000 401 4.4866 0.00000 402 4.6895 0.00000 403 5.1156 0.00000 404 5.2702 0.00000 405 5.2780 0.00000 406 5.2854 0.00000 407 5.3797 0.00000 408 5.4466 0.00000 409 5.4780 0.00000 410 5.5724 0.00000 411 5.6344 0.00000 412 5.6572 0.00000 413 5.6970 0.00000 414 5.7299 0.00000 415 5.7965 0.00000 416 5.9088 0.00000 417 5.9637 0.00000 418 5.9739 0.00000 419 6.0425 0.00000 420 6.1189 0.00000 421 6.1552 0.00000 422 6.1906 0.00000 423 6.2093 0.00000 424 6.2135 0.00000 425 6.2213 0.00000 426 6.2651 0.00000 427 6.2868 0.00000 428 6.3071 0.00000 429 6.3408 0.00000 430 6.3823 0.00000 431 6.4376 0.00000 432 6.5738 0.00000 433 6.6767 0.00000 434 6.7727 0.00000 435 6.8385 0.00000 436 6.8648 0.00000 437 6.9088 0.00000 438 6.9399 0.00000 439 6.9813 0.00000 440 6.9910 0.00000 441 7.0101 0.00000 442 7.0339 0.00000 443 7.0546 0.00000 444 7.0953 0.00000 445 7.1275 0.00000 446 7.1529 0.00000 447 7.1847 0.00000 448 7.3348 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.2564 1.00000 2 -21.8884 1.00000 3 -21.6419 1.00000 4 -20.7174 1.00000 5 -11.3515 1.00000 6 -10.3038 1.00000 7 -9.3433 1.00000 8 -8.6667 1.00000 9 -8.5869 1.00000 10 -8.0534 1.00000 11 -8.0522 1.00000 12 -7.9863 1.00000 13 -7.6539 1.00000 14 -7.5789 1.00000 15 -7.3488 1.00000 16 -7.3044 1.00000 17 -7.1621 1.00000 18 -7.1615 1.00000 19 -7.0367 1.00000 20 -6.8709 1.00000 21 -6.8354 1.00000 22 -6.8288 1.00000 23 -6.8221 1.00000 24 -6.8181 1.00000 25 -6.6472 1.00000 26 -6.6453 1.00000 27 -6.5911 1.00000 28 -6.4905 1.00000 29 -6.4885 1.00000 30 -6.4506 1.00000 31 -6.4220 1.00000 32 -6.4216 1.00000 33 -6.3213 1.00000 34 -6.3199 1.00000 35 -6.2884 1.00000 36 -6.2087 1.00000 37 -6.2075 1.00000 38 -6.1997 1.00000 39 -6.0986 1.00000 40 -6.0918 1.00000 41 -6.0883 1.00000 42 -6.0628 1.00000 43 -6.0589 1.00000 44 -5.9533 1.00000 45 -5.9515 1.00000 46 -5.9350 1.00000 47 -5.8950 1.00000 48 -5.8518 1.00000 49 -5.8429 1.00000 50 -5.7746 1.00000 51 -5.7744 1.00000 52 -5.7514 1.00000 53 -5.7478 1.00000 54 -5.7347 1.00000 55 -5.7261 1.00000 56 -5.7082 1.00000 57 -5.7004 1.00000 58 -5.6891 1.00000 59 -5.6845 1.00000 60 -5.6813 1.00000 61 -5.6752 1.00000 62 -5.6703 1.00000 63 -5.6682 1.00000 64 -5.5985 1.00000 65 -5.5921 1.00000 66 -5.5190 1.00000 67 -5.5167 1.00000 68 -5.4604 1.00000 69 -5.4297 1.00000 70 -5.4210 1.00000 71 -5.3765 1.00000 72 -5.3396 1.00000 73 -5.3390 1.00000 74 -5.3267 1.00000 75 -5.2888 1.00000 76 -5.2609 1.00000 77 -5.2593 1.00000 78 -5.1422 1.00000 79 -5.1350 1.00000 80 -5.0359 1.00000 81 -5.0162 1.00000 82 -4.9779 1.00000 83 -4.9615 1.00000 84 -4.9285 1.00000 85 -4.9056 1.00000 86 -4.9035 1.00000 87 -4.8656 1.00000 88 -4.8096 1.00000 89 -4.8079 1.00000 90 -4.7922 1.00000 91 -4.7880 1.00000 92 -4.7573 1.00000 93 -4.7450 1.00000 94 -4.7255 1.00000 95 -4.7120 1.00000 96 -4.6902 1.00000 97 -4.6786 1.00000 98 -4.6201 1.00000 99 -4.6085 1.00000 100 -4.5624 1.00000 101 -4.5446 1.00000 102 -4.5096 1.00000 103 -4.5078 1.00000 104 -4.4904 1.00000 105 -4.4781 1.00000 106 -4.4718 1.00000 107 -4.4403 1.00000 108 -4.4361 1.00000 109 -4.3617 1.00000 110 -4.3568 1.00000 111 -4.3409 1.00000 112 -4.3260 1.00000 113 -4.3034 1.00000 114 -4.2866 1.00000 115 -4.2466 1.00000 116 -4.2396 1.00000 117 -4.2157 1.00000 118 -4.1827 1.00000 119 -4.1053 1.00000 120 -4.1034 1.00000 121 -4.0805 1.00000 122 -4.0645 1.00000 123 -4.0508 1.00000 124 -4.0015 1.00000 125 -3.9856 1.00000 126 -3.9334 1.00000 127 -3.9074 1.00000 128 -3.8949 1.00000 129 -3.8876 1.00000 130 -3.8671 1.00000 131 -3.8570 1.00000 132 -3.8212 1.00000 133 -3.8029 1.00000 134 -3.7945 1.00000 135 -3.7879 1.00000 136 -3.7729 1.00000 137 -3.7633 1.00000 138 -3.7309 1.00000 139 -3.7168 1.00000 140 -3.7111 1.00000 141 -3.6965 1.00000 142 -3.6799 1.00000 143 -3.6698 1.00000 144 -3.6613 1.00000 145 -3.6280 1.00000 146 -3.6124 1.00000 147 -3.5819 1.00000 148 -3.5068 1.00000 149 -3.4930 1.00000 150 -3.4886 1.00000 151 -3.4841 1.00000 152 -3.4741 1.00000 153 -3.4698 1.00000 154 -3.4486 1.00000 155 -3.4098 1.00000 156 -3.4008 1.00000 157 -3.3884 1.00000 158 -3.3683 1.00000 159 -3.3630 1.00000 160 -3.3460 1.00000 161 -3.3316 1.00000 162 -3.3080 1.00000 163 -3.2923 1.00000 164 -3.2841 1.00000 165 -3.2780 1.00000 166 -3.2735 1.00000 167 -3.2632 1.00000 168 -3.2429 1.00000 169 -3.2340 1.00000 170 -3.2149 1.00000 171 -3.1883 1.00000 172 -3.1603 1.00000 173 -3.1532 1.00000 174 -3.1426 1.00000 175 -3.1364 1.00000 176 -3.1255 1.00000 177 -3.1138 1.00000 178 -3.1050 1.00000 179 -3.0957 1.00000 180 -3.0811 1.00000 181 -3.0739 1.00000 182 -3.0536 1.00000 183 -3.0215 1.00000 184 -3.0027 1.00000 185 -2.9953 1.00000 186 -2.9747 1.00000 187 -2.9679 1.00000 188 -2.9573 1.00000 189 -2.9495 1.00000 190 -2.9320 1.00000 191 -2.9216 1.00000 192 -2.9178 1.00000 193 -2.9118 1.00000 194 -2.8988 1.00000 195 -2.8955 1.00000 196 -2.8921 1.00000 197 -2.8820 1.00000 198 -2.8699 1.00000 199 -2.8129 1.00000 200 -2.7994 1.00000 201 -2.7788 1.00000 202 -2.7172 1.00000 203 -2.7127 1.00000 204 -2.6709 1.00000 205 -2.6268 1.00000 206 -2.6221 1.00000 207 -2.6104 1.00000 208 -2.6001 1.00000 209 -2.5719 1.00000 210 -2.5533 1.00000 211 -2.5071 1.00000 212 -2.5014 1.00000 213 -2.4908 1.00000 214 -2.4651 1.00000 215 -2.4512 1.00000 216 -2.3366 1.00000 217 -2.3319 1.00000 218 -2.3232 1.00000 219 -2.3208 1.00000 220 -2.2880 1.00000 221 -2.2733 1.00000 222 -2.1658 1.00000 223 -2.1638 1.00000 224 -2.1586 1.00000 225 -2.1564 1.00000 226 -2.1505 1.00000 227 -2.1448 1.00000 228 -2.1387 1.00000 229 -2.1370 1.00000 230 -2.1247 1.00000 231 -2.1078 1.00000 232 -2.0923 1.00000 233 -2.0804 1.00000 234 -2.0510 1.00000 235 -2.0449 1.00000 236 -2.0358 1.00000 237 -2.0259 1.00000 238 -1.9586 1.00000 239 -1.9539 1.00000 240 -1.9327 1.00000 241 -1.9214 1.00000 242 -1.8953 1.00000 243 -1.8777 1.00000 244 -1.8603 1.00000 245 -1.7892 1.00000 246 -1.7722 1.00000 247 -1.7370 1.00000 248 -1.7342 1.00000 249 -1.7019 1.00000 250 -1.6894 1.00000 251 -1.6834 1.00000 252 -1.6732 1.00000 253 -1.5908 1.00000 254 -1.5820 1.00000 255 -1.5551 1.00000 256 -1.5528 1.00000 257 -1.4890 1.00000 258 -1.4857 1.00000 259 -1.4049 1.00000 260 -1.3884 1.00000 261 -1.3844 1.00000 262 -1.3580 1.00000 263 -1.3549 1.00000 264 -1.3401 1.00000 265 -1.3295 1.00000 266 -1.2942 1.00000 267 -1.2713 1.00000 268 -1.2090 1.00000 269 -1.1904 1.00000 270 -1.1788 1.00000 271 -1.1728 1.00000 272 -1.1673 1.00000 273 -1.1575 1.00000 274 -1.1188 1.00000 275 -1.1171 1.00000 276 -1.0989 1.00000 277 -1.0892 1.00000 278 -1.0865 1.00000 279 -1.0747 1.00000 280 -1.0716 1.00000 281 -1.0476 1.00000 282 -1.0457 1.00000 283 -1.0199 1.00000 284 -1.0128 1.00000 285 -0.9821 1.00000 286 -0.9722 1.00000 287 -0.9552 1.00000 288 -0.9369 1.00000 289 -0.9204 1.00000 290 -0.8830 1.00000 291 -0.8812 1.00000 292 -0.8335 1.00000 293 -0.8221 1.00000 294 -0.8191 1.00000 295 -0.8151 1.00000 296 -0.8028 1.00000 297 -0.7833 1.00000 298 -0.6573 1.00000 299 -0.6495 1.00000 300 -0.6390 1.00000 301 -0.6069 1.00000 302 -0.5992 1.00000 303 -0.5889 1.00000 304 -0.5494 1.00000 305 -0.5449 1.00000 306 -0.5308 1.00000 307 -0.4918 1.00000 308 -0.4796 1.00000 309 -0.4589 1.00000 310 -0.4252 1.00000 311 -0.4170 1.00000 312 -0.4130 1.00000 313 -0.3965 1.00000 314 -0.3640 1.00000 315 -0.3522 1.00000 316 -0.3508 1.00000 317 -0.3076 1.00000 318 -0.2979 1.00000 319 -0.2954 1.00000 320 -0.2765 1.00000 321 -0.2408 1.00000 322 -0.2269 1.00000 323 -0.1976 1.00000 324 -0.1939 1.00000 325 -0.1794 1.00000 326 -0.1733 1.00000 327 -0.1630 1.00000 328 -0.1596 1.00001 329 -0.1514 1.00002 330 -0.1205 1.00057 331 -0.1129 1.00116 332 -0.1078 1.00179 333 -0.1042 1.00242 334 -0.0980 1.00392 335 -0.0800 1.01285 336 -0.0771 1.01499 337 0.0066 0.59361 338 0.0216 0.34274 339 0.0287 0.23652 340 0.0328 0.18191 341 0.0822 -0.03173 342 0.0866 -0.02815 343 0.0939 -0.02144 344 0.0961 -0.01951 345 0.0990 -0.01697 346 0.1000 -0.01613 347 0.1292 -0.00228 348 0.1303 -0.00210 349 0.2518 -0.00000 350 0.2726 -0.00000 351 0.2789 -0.00000 352 0.2912 -0.00000 353 0.3106 -0.00000 354 0.3121 -0.00000 355 0.3460 -0.00000 356 0.3492 -0.00000 357 0.3627 -0.00000 358 0.5488 -0.00000 359 0.6744 -0.00000 360 0.6899 -0.00000 361 0.6906 -0.00000 362 0.8018 -0.00000 363 0.8122 -0.00000 364 0.8759 -0.00000 365 0.8776 -0.00000 366 0.9349 -0.00000 367 1.5004 0.00000 368 1.6285 0.00000 369 1.6352 0.00000 370 1.7079 0.00000 371 1.8031 0.00000 372 1.9069 0.00000 373 1.9280 0.00000 374 1.9970 0.00000 375 1.9990 0.00000 376 2.1182 0.00000 377 2.1648 0.00000 378 2.3211 0.00000 379 2.3278 0.00000 380 2.5059 0.00000 381 2.5124 0.00000 382 2.9764 0.00000 383 2.9965 0.00000 384 3.0132 0.00000 385 3.0315 0.00000 386 3.1912 0.00000 387 3.2916 0.00000 388 3.5450 0.00000 389 3.5473 0.00000 390 3.5683 0.00000 391 3.5964 0.00000 392 3.6193 0.00000 393 4.0064 0.00000 394 4.0192 0.00000 395 4.1651 0.00000 396 4.2090 0.00000 397 4.2595 0.00000 398 4.3136 0.00000 399 4.3289 0.00000 400 4.4784 0.00000 401 4.4891 0.00000 402 4.6830 0.00000 403 5.0385 0.00000 404 5.2708 0.00000 405 5.2783 0.00000 406 5.3764 0.00000 407 5.4195 0.00000 408 5.4490 0.00000 409 5.4877 0.00000 410 5.5805 0.00000 411 5.6237 0.00000 412 5.6740 0.00000 413 5.7011 0.00000 414 5.7445 0.00000 415 5.7894 0.00000 416 5.8886 0.00000 417 5.9567 0.00000 418 5.9776 0.00000 419 6.0240 0.00000 420 6.0987 0.00000 421 6.1657 0.00000 422 6.1915 0.00000 423 6.2035 0.00000 424 6.2126 0.00000 425 6.2186 0.00000 426 6.2503 0.00000 427 6.2746 0.00000 428 6.3027 0.00000 429 6.3158 0.00000 430 6.3726 0.00000 431 6.4263 0.00000 432 6.5984 0.00000 433 6.6868 0.00000 434 6.7488 0.00000 435 6.8260 0.00000 436 6.8543 0.00000 437 6.9029 0.00000 438 6.9272 0.00000 439 6.9827 0.00000 440 6.9881 0.00000 441 7.0150 0.00000 442 7.0518 0.00000 443 7.0650 0.00000 444 7.1164 0.00000 445 7.1407 0.00000 446 7.1665 0.00000 447 7.2281 0.00000 448 7.3107 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2565 1.00000 2 -21.8884 1.00000 3 -21.6419 1.00000 4 -20.7174 1.00000 5 -11.3515 1.00000 6 -10.3038 1.00000 7 -8.8841 1.00000 8 -8.8797 1.00000 9 -8.8731 1.00000 10 -8.5887 1.00000 11 -7.6621 1.00000 12 -7.5874 1.00000 13 -7.5403 1.00000 14 -7.5347 1.00000 15 -7.5251 1.00000 16 -7.3083 1.00000 17 -7.1817 1.00000 18 -7.1784 1.00000 19 -7.1776 1.00000 20 -6.7189 1.00000 21 -6.7125 1.00000 22 -6.7085 1.00000 23 -6.7012 1.00000 24 -6.6986 1.00000 25 -6.6961 1.00000 26 -6.4411 1.00000 27 -6.4308 1.00000 28 -6.4189 1.00000 29 -6.4079 1.00000 30 -6.4065 1.00000 31 -6.4022 1.00000 32 -6.3485 1.00000 33 -6.3464 1.00000 34 -6.3431 1.00000 35 -6.3397 1.00000 36 -6.3387 1.00000 37 -6.3359 1.00000 38 -6.2084 1.00000 39 -6.2049 1.00000 40 -6.1975 1.00000 41 -6.1949 1.00000 42 -6.1894 1.00000 43 -6.1861 1.00000 44 -6.1465 1.00000 45 -6.1414 1.00000 46 -6.1376 1.00000 47 -5.9017 1.00000 48 -5.8995 1.00000 49 -5.8977 1.00000 50 -5.8947 1.00000 51 -5.8937 1.00000 52 -5.8925 1.00000 53 -5.7788 1.00000 54 -5.7718 1.00000 55 -5.7662 1.00000 56 -5.7189 1.00000 57 -5.7104 1.00000 58 -5.7048 1.00000 59 -5.6998 1.00000 60 -5.6967 1.00000 61 -5.6918 1.00000 62 -5.4481 1.00000 63 -5.4200 1.00000 64 -5.4172 1.00000 65 -5.4092 1.00000 66 -5.4004 1.00000 67 -5.3976 1.00000 68 -5.3935 1.00000 69 -5.3916 1.00000 70 -5.3837 1.00000 71 -5.3687 1.00000 72 -5.3569 1.00000 73 -5.3549 1.00000 74 -5.3157 1.00000 75 -5.2642 1.00000 76 -5.2603 1.00000 77 -5.2514 1.00000 78 -5.2489 1.00000 79 -5.2474 1.00000 80 -5.2416 1.00000 81 -5.1416 1.00000 82 -5.1280 1.00000 83 -5.1139 1.00000 84 -4.9522 1.00000 85 -4.9180 1.00000 86 -4.9104 1.00000 87 -4.8767 1.00000 88 -4.8185 1.00000 89 -4.7869 1.00000 90 -4.7842 1.00000 91 -4.7799 1.00000 92 -4.7746 1.00000 93 -4.7715 1.00000 94 -4.7621 1.00000 95 -4.7532 1.00000 96 -4.7478 1.00000 97 -4.7459 1.00000 98 -4.7399 1.00000 99 -4.6802 1.00000 100 -4.6328 1.00000 101 -4.6315 1.00000 102 -4.6280 1.00000 103 -4.5243 1.00000 104 -4.4559 1.00000 105 -4.4431 1.00000 106 -4.4336 1.00000 107 -4.4297 1.00000 108 -4.4229 1.00000 109 -4.4188 1.00000 110 -4.4080 1.00000 111 -4.2923 1.00000 112 -4.2859 1.00000 113 -4.2814 1.00000 114 -4.2520 1.00000 115 -4.1706 1.00000 116 -4.1662 1.00000 117 -4.1447 1.00000 118 -4.0781 1.00000 119 -4.0690 1.00000 120 -4.0594 1.00000 121 -4.0542 1.00000 122 -4.0483 1.00000 123 -4.0433 1.00000 124 -4.0405 1.00000 125 -4.0378 1.00000 126 -4.0344 1.00000 127 -4.0333 1.00000 128 -4.0269 1.00000 129 -4.0042 1.00000 130 -3.8793 1.00000 131 -3.7708 1.00000 132 -3.7598 1.00000 133 -3.7519 1.00000 134 -3.7359 1.00000 135 -3.7273 1.00000 136 -3.7221 1.00000 137 -3.7183 1.00000 138 -3.7129 1.00000 139 -3.6708 1.00000 140 -3.6645 1.00000 141 -3.6455 1.00000 142 -3.5934 1.00000 143 -3.5904 1.00000 144 -3.5835 1.00000 145 -3.5768 1.00000 146 -3.5736 1.00000 147 -3.5640 1.00000 148 -3.5168 1.00000 149 -3.4919 1.00000 150 -3.4788 1.00000 151 -3.4762 1.00000 152 -3.4733 1.00000 153 -3.4691 1.00000 154 -3.4646 1.00000 155 -3.4470 1.00000 156 -3.4422 1.00000 157 -3.4222 1.00000 158 -3.4101 1.00000 159 -3.4028 1.00000 160 -3.3984 1.00000 161 -3.3861 1.00000 162 -3.3657 1.00000 163 -3.3510 1.00000 164 -3.3296 1.00000 165 -3.3235 1.00000 166 -3.2761 1.00000 167 -3.2704 1.00000 168 -3.2570 1.00000 169 -3.2162 1.00000 170 -3.1986 1.00000 171 -3.1941 1.00000 172 -3.1923 1.00000 173 -3.1849 1.00000 174 -3.1779 1.00000 175 -3.1764 1.00000 176 -3.1732 1.00000 177 -3.1675 1.00000 178 -3.1470 1.00000 179 -3.1357 1.00000 180 -3.1319 1.00000 181 -3.1062 1.00000 182 -3.0980 1.00000 183 -3.0876 1.00000 184 -3.0842 1.00000 185 -3.0484 1.00000 186 -3.0434 1.00000 187 -3.0322 1.00000 188 -3.0131 1.00000 189 -3.0096 1.00000 190 -2.9986 1.00000 191 -2.9445 1.00000 192 -2.9254 1.00000 193 -2.8802 1.00000 194 -2.8688 1.00000 195 -2.8646 1.00000 196 -2.8614 1.00000 197 -2.8427 1.00000 198 -2.8222 1.00000 199 -2.7568 1.00000 200 -2.7505 1.00000 201 -2.7432 1.00000 202 -2.7373 1.00000 203 -2.7105 1.00000 204 -2.6930 1.00000 205 -2.6763 1.00000 206 -2.6099 1.00000 207 -2.5973 1.00000 208 -2.5913 1.00000 209 -2.5668 1.00000 210 -2.5611 1.00000 211 -2.4707 1.00000 212 -2.4544 1.00000 213 -2.4416 1.00000 214 -2.1986 1.00000 215 -2.1948 1.00000 216 -2.1868 1.00000 217 -2.1173 1.00000 218 -2.1099 1.00000 219 -2.1056 1.00000 220 -2.1033 1.00000 221 -2.1005 1.00000 222 -2.0967 1.00000 223 -2.0750 1.00000 224 -2.0655 1.00000 225 -2.0615 1.00000 226 -2.0250 1.00000 227 -2.0137 1.00000 228 -2.0032 1.00000 229 -1.9965 1.00000 230 -1.9657 1.00000 231 -1.9635 1.00000 232 -1.9535 1.00000 233 -1.9481 1.00000 234 -1.9465 1.00000 235 -1.9430 1.00000 236 -1.9229 1.00000 237 -1.9120 1.00000 238 -1.9064 1.00000 239 -1.8441 1.00000 240 -1.8361 1.00000 241 -1.8284 1.00000 242 -1.8229 1.00000 243 -1.8108 1.00000 244 -1.8097 1.00000 245 -1.8003 1.00000 246 -1.7687 1.00000 247 -1.7162 1.00000 248 -1.6910 1.00000 249 -1.6859 1.00000 250 -1.6837 1.00000 251 -1.6766 1.00000 252 -1.6617 1.00000 253 -1.6549 1.00000 254 -1.6527 1.00000 255 -1.6398 1.00000 256 -1.6288 1.00000 257 -1.6018 1.00000 258 -1.5903 1.00000 259 -1.5859 1.00000 260 -1.5726 1.00000 261 -1.5479 1.00000 262 -1.3651 1.00000 263 -1.3380 1.00000 264 -1.2834 1.00000 265 -1.2464 1.00000 266 -1.2353 1.00000 267 -1.2275 1.00000 268 -1.1878 1.00000 269 -1.1832 1.00000 270 -1.1780 1.00000 271 -1.1753 1.00000 272 -1.1612 1.00000 273 -1.1560 1.00000 274 -1.0782 1.00000 275 -1.0681 1.00000 276 -1.0550 1.00000 277 -0.9781 1.00000 278 -0.9692 1.00000 279 -0.9670 1.00000 280 -0.9644 1.00000 281 -0.9617 1.00000 282 -0.9580 1.00000 283 -0.9486 1.00000 284 -0.9304 1.00000 285 -0.9055 1.00000 286 -0.8466 1.00000 287 -0.8337 1.00000 288 -0.8156 1.00000 289 -0.8106 1.00000 290 -0.8083 1.00000 291 -0.8048 1.00000 292 -0.7992 1.00000 293 -0.7947 1.00000 294 -0.7918 1.00000 295 -0.7869 1.00000 296 -0.7757 1.00000 297 -0.7678 1.00000 298 -0.7631 1.00000 299 -0.7564 1.00000 300 -0.7524 1.00000 301 -0.7055 1.00000 302 -0.6711 1.00000 303 -0.6397 1.00000 304 -0.5955 1.00000 305 -0.5139 1.00000 306 -0.5098 1.00000 307 -0.5048 1.00000 308 -0.4996 1.00000 309 -0.4929 1.00000 310 -0.4862 1.00000 311 -0.3983 1.00000 312 -0.3942 1.00000 313 -0.3900 1.00000 314 -0.3235 1.00000 315 -0.3192 1.00000 316 -0.3171 1.00000 317 -0.3157 1.00000 318 -0.3028 1.00000 319 -0.2967 1.00000 320 -0.2850 1.00000 321 -0.2818 1.00000 322 -0.2702 1.00000 323 -0.2292 1.00000 324 -0.2183 1.00000 325 -0.2151 1.00000 326 -0.2130 1.00000 327 -0.2100 1.00000 328 -0.2032 1.00000 329 -0.1733 1.00000 330 -0.1680 1.00000 331 -0.1647 1.00000 332 -0.1591 1.00001 333 -0.1556 1.00001 334 -0.1543 1.00001 335 -0.1492 1.00002 336 -0.1486 1.00003 337 -0.1418 1.00006 338 -0.1372 1.00010 339 -0.1253 1.00035 340 -0.1176 1.00075 341 -0.1130 1.00114 342 -0.0947 1.00499 343 -0.0531 1.03455 344 0.1231 -0.00371 345 0.1282 -0.00248 346 0.1318 -0.00185 347 0.1349 -0.00141 348 0.1394 -0.00095 349 0.1468 -0.00047 350 0.1766 -0.00002 351 0.1808 -0.00001 352 0.1858 -0.00001 353 0.2535 -0.00000 354 0.4641 -0.00000 355 0.4663 -0.00000 356 0.4754 -0.00000 357 0.4777 -0.00000 358 0.4807 -0.00000 359 0.4843 -0.00000 360 0.6945 -0.00000 361 0.6997 -0.00000 362 0.7040 -0.00000 363 0.7073 -0.00000 364 0.7109 -0.00000 365 0.7130 -0.00000 366 0.8115 -0.00000 367 0.8494 -0.00000 368 0.8532 -0.00000 369 1.2321 -0.00000 370 1.2477 -0.00000 371 1.3375 -0.00000 372 1.7208 0.00000 373 1.7406 0.00000 374 1.7477 0.00000 375 1.7545 0.00000 376 1.7989 0.00000 377 1.8277 0.00000 378 2.7723 0.00000 379 2.7860 0.00000 380 2.8317 0.00000 381 2.9017 0.00000 382 2.9451 0.00000 383 2.9965 0.00000 384 3.3148 0.00000 385 3.3181 0.00000 386 3.3247 0.00000 387 3.6362 0.00000 388 3.7863 0.00000 389 3.7957 0.00000 390 3.8016 0.00000 391 3.9732 0.00000 392 4.0164 0.00000 393 4.0290 0.00000 394 4.0338 0.00000 395 4.0649 0.00000 396 4.1065 0.00000 397 4.2544 0.00000 398 4.2653 0.00000 399 4.2858 0.00000 400 4.6629 0.00000 401 4.6673 0.00000 402 4.6830 0.00000 403 4.8681 0.00000 404 4.8955 0.00000 405 4.9179 0.00000 406 4.9643 0.00000 407 4.9701 0.00000 408 5.0772 0.00000 409 5.4071 0.00000 410 5.4962 0.00000 411 5.5573 0.00000 412 5.6534 0.00000 413 5.7154 0.00000 414 5.7478 0.00000 415 5.7920 0.00000 416 6.0156 0.00000 417 6.0247 0.00000 418 6.0912 0.00000 419 6.0939 0.00000 420 6.1152 0.00000 421 6.1271 0.00000 422 6.1802 0.00000 423 6.2152 0.00000 424 6.2512 0.00000 425 6.2775 0.00000 426 6.3008 0.00000 427 6.3591 0.00000 428 6.5148 0.00000 429 6.5460 0.00000 430 6.6022 0.00000 431 6.6260 0.00000 432 6.6592 0.00000 433 6.6703 0.00000 434 6.6864 0.00000 435 6.7405 0.00000 436 6.8315 0.00000 437 6.8575 0.00000 438 6.8876 0.00000 439 7.0016 0.00000 440 7.0412 0.00000 441 7.1571 0.00000 442 7.1787 0.00000 443 7.2134 0.00000 444 7.2251 0.00000 445 7.2611 0.00000 446 7.3548 0.00000 447 7.4348 0.00000 448 7.5014 0.00000 Fermi energy: 0.0121611615 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2565 1.00000 2 -21.8884 1.00000 3 -21.6420 1.00000 4 -20.7175 1.00000 5 -11.3515 1.00000 6 -10.3042 1.00000 7 -9.5865 1.00000 8 -8.5900 1.00000 9 -8.2257 1.00000 10 -7.7524 1.00000 11 -7.7517 1.00000 12 -7.7502 1.00000 13 -7.7462 1.00000 14 -7.7433 1.00000 15 -7.7406 1.00000 16 -7.6520 1.00000 17 -7.5782 1.00000 18 -7.3082 1.00000 19 -7.1149 1.00000 20 -7.0641 1.00000 21 -6.8189 1.00000 22 -6.8180 1.00000 23 -6.8156 1.00000 24 -6.6762 1.00000 25 -6.6751 1.00000 26 -6.6743 1.00000 27 -6.6683 1.00000 28 -6.6645 1.00000 29 -6.6563 1.00000 30 -6.6548 1.00000 31 -6.6518 1.00000 32 -6.6514 1.00000 33 -6.2157 1.00000 34 -6.2135 1.00000 35 -6.2118 1.00000 36 -5.9238 1.00000 37 -5.9214 1.00000 38 -5.9167 1.00000 39 -5.9133 1.00000 40 -5.9108 1.00000 41 -5.9070 1.00000 42 -5.9043 1.00000 43 -5.9031 1.00000 44 -5.9014 1.00000 45 -5.9005 1.00000 46 -5.8973 1.00000 47 -5.8971 1.00000 48 -5.8948 1.00000 49 -5.8907 1.00000 50 -5.8899 1.00000 51 -5.8150 1.00000 52 -5.8078 1.00000 53 -5.8044 1.00000 54 -5.7495 1.00000 55 -5.7456 1.00000 56 -5.7435 1.00000 57 -5.7424 1.00000 58 -5.7407 1.00000 59 -5.7374 1.00000 60 -5.5718 1.00000 61 -5.5684 1.00000 62 -5.5508 1.00000 63 -5.5494 1.00000 64 -5.5467 1.00000 65 -5.5420 1.00000 66 -5.4300 1.00000 67 -5.4293 1.00000 68 -5.4219 1.00000 69 -5.4197 1.00000 70 -5.4194 1.00000 71 -5.4158 1.00000 72 -5.3358 1.00000 73 -5.0884 1.00000 74 -5.0767 1.00000 75 -5.0745 1.00000 76 -5.0727 1.00000 77 -5.0708 1.00000 78 -5.0685 1.00000 79 -5.0010 1.00000 80 -4.9802 1.00000 81 -4.9714 1.00000 82 -4.9378 1.00000 83 -4.9241 1.00000 84 -4.9183 1.00000 85 -4.9095 1.00000 86 -4.9075 1.00000 87 -4.9052 1.00000 88 -4.8810 1.00000 89 -4.8731 1.00000 90 -4.8702 1.00000 91 -4.8675 1.00000 92 -4.8664 1.00000 93 -4.8640 1.00000 94 -4.8323 1.00000 95 -4.7360 1.00000 96 -4.5002 1.00000 97 -4.4747 1.00000 98 -4.4622 1.00000 99 -4.4585 1.00000 100 -4.4557 1.00000 101 -4.4498 1.00000 102 -4.4188 1.00000 103 -4.4093 1.00000 104 -4.4080 1.00000 105 -4.4032 1.00000 106 -4.4020 1.00000 107 -4.4002 1.00000 108 -4.3984 1.00000 109 -4.3960 1.00000 110 -4.3950 1.00000 111 -4.3924 1.00000 112 -4.3862 1.00000 113 -4.3775 1.00000 114 -4.2834 1.00000 115 -4.2722 1.00000 116 -4.2662 1.00000 117 -4.2645 1.00000 118 -4.2637 1.00000 119 -4.2602 1.00000 120 -4.2028 1.00000 121 -4.0204 1.00000 122 -3.9925 1.00000 123 -3.9824 1.00000 124 -3.9757 1.00000 125 -3.9696 1.00000 126 -3.9636 1.00000 127 -3.9620 1.00000 128 -3.9588 1.00000 129 -3.9407 1.00000 130 -3.8949 1.00000 131 -3.8886 1.00000 132 -3.8865 1.00000 133 -3.8594 1.00000 134 -3.8450 1.00000 135 -3.8288 1.00000 136 -3.8230 1.00000 137 -3.8188 1.00000 138 -3.8080 1.00000 139 -3.8050 1.00000 140 -3.7733 1.00000 141 -3.6775 1.00000 142 -3.6726 1.00000 143 -3.6719 1.00000 144 -3.6702 1.00000 145 -3.6593 1.00000 146 -3.6583 1.00000 147 -3.6534 1.00000 148 -3.6521 1.00000 149 -3.6346 1.00000 150 -3.5415 1.00000 151 -3.5401 1.00000 152 -3.4451 1.00000 153 -3.4417 1.00000 154 -3.4404 1.00000 155 -3.4361 1.00000 156 -3.4294 1.00000 157 -3.4245 1.00000 158 -3.3519 1.00000 159 -3.3483 1.00000 160 -3.3410 1.00000 161 -3.3209 1.00000 162 -3.1874 1.00000 163 -3.1856 1.00000 164 -3.1844 1.00000 165 -3.1807 1.00000 166 -3.1775 1.00000 167 -3.1727 1.00000 168 -3.0961 1.00000 169 -3.0810 1.00000 170 -3.0794 1.00000 171 -3.0753 1.00000 172 -3.0718 1.00000 173 -3.0660 1.00000 174 -3.0614 1.00000 175 -3.0372 1.00000 176 -3.0218 1.00000 177 -3.0142 1.00000 178 -3.0024 1.00000 179 -3.0002 1.00000 180 -2.9947 1.00000 181 -2.9895 1.00000 182 -2.9881 1.00000 183 -2.9857 1.00000 184 -2.9847 1.00000 185 -2.9817 1.00000 186 -2.9767 1.00000 187 -2.9760 1.00000 188 -2.9726 1.00000 189 -2.9712 1.00000 190 -2.9691 1.00000 191 -2.9659 1.00000 192 -2.9623 1.00000 193 -2.9572 1.00000 194 -2.9551 1.00000 195 -2.9406 1.00000 196 -2.9010 1.00000 197 -2.8538 1.00000 198 -2.8472 1.00000 199 -2.8438 1.00000 200 -2.8404 1.00000 201 -2.8392 1.00000 202 -2.8158 1.00000 203 -2.7998 1.00000 204 -2.7899 1.00000 205 -2.7760 1.00000 206 -2.7750 1.00000 207 -2.7699 1.00000 208 -2.7226 1.00000 209 -2.7059 1.00000 210 -2.6966 1.00000 211 -2.6862 1.00000 212 -2.6787 1.00000 213 -2.6698 1.00000 214 -2.6616 1.00000 215 -2.6568 1.00000 216 -2.6500 1.00000 217 -2.4602 1.00000 218 -2.3592 1.00000 219 -2.2884 1.00000 220 -2.2838 1.00000 221 -2.2764 1.00000 222 -2.2730 1.00000 223 -2.2696 1.00000 224 -2.2671 1.00000 225 -2.2210 1.00000 226 -2.2155 1.00000 227 -2.2139 1.00000 228 -2.2104 1.00000 229 -2.2066 1.00000 230 -2.2049 1.00000 231 -2.1571 1.00000 232 -2.1534 1.00000 233 -2.1476 1.00000 234 -2.0971 1.00000 235 -2.0856 1.00000 236 -2.0603 1.00000 237 -2.0122 1.00000 238 -2.0088 1.00000 239 -2.0075 1.00000 240 -2.0013 1.00000 241 -1.9987 1.00000 242 -1.9938 1.00000 243 -1.9290 1.00000 244 -1.9205 1.00000 245 -1.9182 1.00000 246 -1.9125 1.00000 247 -1.8562 1.00000 248 -1.8003 1.00000 249 -1.6388 1.00000 250 -1.6293 1.00000 251 -1.6188 1.00000 252 -1.6157 1.00000 253 -1.6142 1.00000 254 -1.6083 1.00000 255 -1.5729 1.00000 256 -1.5610 1.00000 257 -1.5429 1.00000 258 -1.5387 1.00000 259 -1.5343 1.00000 260 -1.5310 1.00000 261 -1.5296 1.00000 262 -1.5252 1.00000 263 -1.5039 1.00000 264 -1.5014 1.00000 265 -1.4990 1.00000 266 -1.4964 1.00000 267 -1.4905 1.00000 268 -1.4846 1.00000 269 -1.3331 1.00000 270 -1.3268 1.00000 271 -1.3228 1.00000 272 -1.3165 1.00000 273 -1.3138 1.00000 274 -1.3109 1.00000 275 -1.2815 1.00000 276 -1.2609 1.00000 277 -1.2577 1.00000 278 -1.2564 1.00000 279 -1.2403 1.00000 280 -1.2160 1.00000 281 -1.2090 1.00000 282 -1.2058 1.00000 283 -1.2021 1.00000 284 -1.1990 1.00000 285 -1.1759 1.00000 286 -1.1676 1.00000 287 -1.1050 1.00000 288 -1.0759 1.00000 289 -1.0535 1.00000 290 -1.0466 1.00000 291 -1.0455 1.00000 292 -1.0356 1.00000 293 -1.0340 1.00000 294 -1.0255 1.00000 295 -0.9325 1.00000 296 -0.9307 1.00000 297 -0.9282 1.00000 298 -0.7563 1.00000 299 -0.7489 1.00000 300 -0.7134 1.00000 301 -0.5291 1.00000 302 -0.5268 1.00000 303 -0.5224 1.00000 304 -0.5205 1.00000 305 -0.5171 1.00000 306 -0.5160 1.00000 307 -0.4568 1.00000 308 -0.4536 1.00000 309 -0.3785 1.00000 310 -0.3352 1.00000 311 -0.3240 1.00000 312 -0.3207 1.00000 313 -0.3182 1.00000 314 -0.2880 1.00000 315 -0.2809 1.00000 316 -0.2084 1.00000 317 -0.1826 1.00000 318 -0.1787 1.00000 319 -0.1196 1.00062 320 -0.1188 1.00067 321 -0.1171 1.00079 322 -0.0115 0.85463 323 -0.0036 0.75316 324 0.0426 0.07566 325 0.0433 0.06998 326 0.0470 0.04122 327 0.0508 0.01749 328 0.0512 0.01509 329 0.0534 0.00381 330 0.0581 -0.01436 331 0.0597 -0.01928 332 0.0605 -0.02138 333 0.0682 -0.03353 334 0.0695 -0.03440 335 0.0762 -0.03500 336 0.1132 -0.00749 337 0.1135 -0.00731 338 0.1157 -0.00630 339 0.2438 -0.00000 340 0.2585 -0.00000 341 0.2732 -0.00000 342 0.2735 -0.00000 343 0.2837 -0.00000 344 0.2905 -0.00000 345 0.2927 -0.00000 346 0.2946 -0.00000 347 0.3096 -0.00000 348 0.3107 -0.00000 349 0.3150 -0.00000 350 0.3159 -0.00000 351 0.3185 -0.00000 352 0.3210 -0.00000 353 0.3532 -0.00000 354 0.3919 -0.00000 355 0.5990 -0.00000 356 0.6002 -0.00000 357 0.6002 -0.00000 358 0.6257 -0.00000 359 0.6262 -0.00000 360 0.6271 -0.00000 361 0.6895 -0.00000 362 0.9559 -0.00000 363 0.9690 -0.00000 364 0.9926 -0.00000 365 2.0793 0.00000 366 2.0808 0.00000 367 2.0812 0.00000 368 2.0829 0.00000 369 2.0832 0.00000 370 2.0850 0.00000 371 2.3427 0.00000 372 2.3654 0.00000 373 2.3802 0.00000 374 2.3825 0.00000 375 2.3975 0.00000 376 2.4014 0.00000 377 2.4263 0.00000 378 2.4506 0.00000 379 2.5265 0.00000 380 2.6080 0.00000 381 2.6179 0.00000 382 2.6191 0.00000 383 2.6202 0.00000 384 2.6430 0.00000 385 2.6640 0.00000 386 2.7465 0.00000 387 2.7547 0.00000 388 2.7585 0.00000 389 3.0888 0.00000 390 3.0966 0.00000 391 3.1036 0.00000 392 3.5874 0.00000 393 3.6978 0.00000 394 3.7170 0.00000 395 3.7309 0.00000 396 3.7368 0.00000 397 3.7599 0.00000 398 3.7950 0.00000 399 4.5165 0.00000 400 4.6138 0.00000 401 4.6334 0.00000 402 4.6698 0.00000 403 4.6789 0.00000 404 4.7270 0.00000 405 4.8150 0.00000 406 5.2365 0.00000 407 5.4153 0.00000 408 5.5119 0.00000 409 5.5628 0.00000 410 5.5811 0.00000 411 5.5880 0.00000 412 5.5971 0.00000 413 5.6223 0.00000 414 5.6598 0.00000 415 5.7558 0.00000 416 5.7880 0.00000 417 5.9638 0.00000 418 6.0155 0.00000 419 6.0441 0.00000 420 6.0472 0.00000 421 6.1214 0.00000 422 6.1440 0.00000 423 6.1608 0.00000 424 6.1801 0.00000 425 6.2719 0.00000 426 6.3097 0.00000 427 6.5140 0.00000 428 6.5631 0.00000 429 6.5923 0.00000 430 6.6116 0.00000 431 6.6248 0.00000 432 6.7133 0.00000 433 6.7404 0.00000 434 6.7589 0.00000 435 6.7683 0.00000 436 6.9156 0.00000 437 6.9816 0.00000 438 7.1389 0.00000 439 7.1549 0.00000 440 7.1770 0.00000 441 7.2657 0.00000 442 7.2888 0.00000 443 7.3379 0.00000 444 7.3720 0.00000 445 7.3990 0.00000 446 7.4508 0.00000 447 7.4964 0.00000 448 7.5063 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.2565 1.00000 2 -21.8883 1.00000 3 -21.6418 1.00000 4 -20.7174 1.00000 5 -11.3515 1.00000 6 -10.3038 1.00000 7 -9.3432 1.00000 8 -8.6645 1.00000 9 -8.5892 1.00000 10 -8.0535 1.00000 11 -8.0522 1.00000 12 -7.9864 1.00000 13 -7.6539 1.00000 14 -7.5789 1.00000 15 -7.3469 1.00000 16 -7.3073 1.00000 17 -7.1629 1.00000 18 -7.1621 1.00000 19 -7.0344 1.00000 20 -6.8718 1.00000 21 -6.8345 1.00000 22 -6.8276 1.00000 23 -6.8208 1.00000 24 -6.8163 1.00000 25 -6.6475 1.00000 26 -6.6461 1.00000 27 -6.5913 1.00000 28 -6.4898 1.00000 29 -6.4888 1.00000 30 -6.4522 1.00000 31 -6.4237 1.00000 32 -6.4221 1.00000 33 -6.3220 1.00000 34 -6.3181 1.00000 35 -6.2882 1.00000 36 -6.2084 1.00000 37 -6.2062 1.00000 38 -6.1980 1.00000 39 -6.1006 1.00000 40 -6.0907 1.00000 41 -6.0875 1.00000 42 -6.0629 1.00000 43 -6.0596 1.00000 44 -5.9542 1.00000 45 -5.9487 1.00000 46 -5.9361 1.00000 47 -5.8971 1.00000 48 -5.8506 1.00000 49 -5.8442 1.00000 50 -5.7781 1.00000 51 -5.7764 1.00000 52 -5.7528 1.00000 53 -5.7501 1.00000 54 -5.7321 1.00000 55 -5.7241 1.00000 56 -5.7093 1.00000 57 -5.7002 1.00000 58 -5.6908 1.00000 59 -5.6890 1.00000 60 -5.6825 1.00000 61 -5.6757 1.00000 62 -5.6700 1.00000 63 -5.6657 1.00000 64 -5.6013 1.00000 65 -5.5886 1.00000 66 -5.5191 1.00000 67 -5.5166 1.00000 68 -5.4562 1.00000 69 -5.4391 1.00000 70 -5.4260 1.00000 71 -5.3712 1.00000 72 -5.3436 1.00000 73 -5.3324 1.00000 74 -5.3256 1.00000 75 -5.2859 1.00000 76 -5.2592 1.00000 77 -5.2549 1.00000 78 -5.1412 1.00000 79 -5.1340 1.00000 80 -5.0290 1.00000 81 -5.0235 1.00000 82 -4.9656 1.00000 83 -4.9580 1.00000 84 -4.9452 1.00000 85 -4.9129 1.00000 86 -4.8976 1.00000 87 -4.8584 1.00000 88 -4.8125 1.00000 89 -4.8057 1.00000 90 -4.7900 1.00000 91 -4.7813 1.00000 92 -4.7627 1.00000 93 -4.7435 1.00000 94 -4.7350 1.00000 95 -4.7157 1.00000 96 -4.6982 1.00000 97 -4.6602 1.00000 98 -4.6168 1.00000 99 -4.6144 1.00000 100 -4.5586 1.00000 101 -4.5556 1.00000 102 -4.5121 1.00000 103 -4.5089 1.00000 104 -4.4920 1.00000 105 -4.4804 1.00000 106 -4.4702 1.00000 107 -4.4393 1.00000 108 -4.4342 1.00000 109 -4.3626 1.00000 110 -4.3585 1.00000 111 -4.3414 1.00000 112 -4.3153 1.00000 113 -4.3031 1.00000 114 -4.2902 1.00000 115 -4.2461 1.00000 116 -4.2382 1.00000 117 -4.2193 1.00000 118 -4.1773 1.00000 119 -4.1088 1.00000 120 -4.1008 1.00000 121 -4.0901 1.00000 122 -4.0595 1.00000 123 -4.0557 1.00000 124 -3.9972 1.00000 125 -3.9753 1.00000 126 -3.9232 1.00000 127 -3.9014 1.00000 128 -3.8971 1.00000 129 -3.8945 1.00000 130 -3.8748 1.00000 131 -3.8661 1.00000 132 -3.8374 1.00000 133 -3.7997 1.00000 134 -3.7901 1.00000 135 -3.7871 1.00000 136 -3.7802 1.00000 137 -3.7472 1.00000 138 -3.7392 1.00000 139 -3.7207 1.00000 140 -3.7079 1.00000 141 -3.6895 1.00000 142 -3.6806 1.00000 143 -3.6694 1.00000 144 -3.6576 1.00000 145 -3.6246 1.00000 146 -3.6117 1.00000 147 -3.5759 1.00000 148 -3.5088 1.00000 149 -3.4995 1.00000 150 -3.4901 1.00000 151 -3.4823 1.00000 152 -3.4764 1.00000 153 -3.4711 1.00000 154 -3.4473 1.00000 155 -3.4233 1.00000 156 -3.4005 1.00000 157 -3.3872 1.00000 158 -3.3787 1.00000 159 -3.3596 1.00000 160 -3.3527 1.00000 161 -3.3316 1.00000 162 -3.3094 1.00000 163 -3.2874 1.00000 164 -3.2770 1.00000 165 -3.2756 1.00000 166 -3.2662 1.00000 167 -3.2613 1.00000 168 -3.2364 1.00000 169 -3.2238 1.00000 170 -3.2154 1.00000 171 -3.2027 1.00000 172 -3.1628 1.00000 173 -3.1546 1.00000 174 -3.1507 1.00000 175 -3.1359 1.00000 176 -3.1179 1.00000 177 -3.1133 1.00000 178 -3.1021 1.00000 179 -3.0920 1.00000 180 -3.0782 1.00000 181 -3.0756 1.00000 182 -3.0533 1.00000 183 -3.0266 1.00000 184 -2.9955 1.00000 185 -2.9898 1.00000 186 -2.9732 1.00000 187 -2.9604 1.00000 188 -2.9569 1.00000 189 -2.9483 1.00000 190 -2.9356 1.00000 191 -2.9258 1.00000 192 -2.9236 1.00000 193 -2.9162 1.00000 194 -2.9121 1.00000 195 -2.9014 1.00000 196 -2.8863 1.00000 197 -2.8825 1.00000 198 -2.8777 1.00000 199 -2.8142 1.00000 200 -2.8103 1.00000 201 -2.7619 1.00000 202 -2.7261 1.00000 203 -2.6995 1.00000 204 -2.6678 1.00000 205 -2.6318 1.00000 206 -2.6202 1.00000 207 -2.6087 1.00000 208 -2.6021 1.00000 209 -2.5768 1.00000 210 -2.5146 1.00000 211 -2.5003 1.00000 212 -2.4970 1.00000 213 -2.4888 1.00000 214 -2.4788 1.00000 215 -2.4601 1.00000 216 -2.3396 1.00000 217 -2.3275 1.00000 218 -2.3233 1.00000 219 -2.3149 1.00000 220 -2.2873 1.00000 221 -2.2663 1.00000 222 -2.1654 1.00000 223 -2.1617 1.00000 224 -2.1598 1.00000 225 -2.1570 1.00000 226 -2.1499 1.00000 227 -2.1480 1.00000 228 -2.1430 1.00000 229 -2.1282 1.00000 230 -2.1174 1.00000 231 -2.1132 1.00000 232 -2.0987 1.00000 233 -2.0812 1.00000 234 -2.0611 1.00000 235 -2.0452 1.00000 236 -2.0377 1.00000 237 -2.0227 1.00000 238 -1.9557 1.00000 239 -1.9494 1.00000 240 -1.9384 1.00000 241 -1.9307 1.00000 242 -1.8980 1.00000 243 -1.8845 1.00000 244 -1.8478 1.00000 245 -1.8107 1.00000 246 -1.7717 1.00000 247 -1.7462 1.00000 248 -1.7212 1.00000 249 -1.7057 1.00000 250 -1.6980 1.00000 251 -1.6791 1.00000 252 -1.6651 1.00000 253 -1.5909 1.00000 254 -1.5739 1.00000 255 -1.5651 1.00000 256 -1.5344 1.00000 257 -1.4914 1.00000 258 -1.4880 1.00000 259 -1.4020 1.00000 260 -1.3849 1.00000 261 -1.3779 1.00000 262 -1.3601 1.00000 263 -1.3517 1.00000 264 -1.3418 1.00000 265 -1.3324 1.00000 266 -1.2933 1.00000 267 -1.2835 1.00000 268 -1.2157 1.00000 269 -1.1950 1.00000 270 -1.1771 1.00000 271 -1.1731 1.00000 272 -1.1632 1.00000 273 -1.1569 1.00000 274 -1.1240 1.00000 275 -1.1043 1.00000 276 -1.0969 1.00000 277 -1.0927 1.00000 278 -1.0863 1.00000 279 -1.0824 1.00000 280 -1.0703 1.00000 281 -1.0514 1.00000 282 -1.0449 1.00000 283 -1.0185 1.00000 284 -1.0017 1.00000 285 -0.9901 1.00000 286 -0.9610 1.00000 287 -0.9560 1.00000 288 -0.9337 1.00000 289 -0.9184 1.00000 290 -0.8861 1.00000 291 -0.8786 1.00000 292 -0.8361 1.00000 293 -0.8213 1.00000 294 -0.8202 1.00000 295 -0.8160 1.00000 296 -0.8088 1.00000 297 -0.7738 1.00000 298 -0.6613 1.00000 299 -0.6561 1.00000 300 -0.6119 1.00000 301 -0.6042 1.00000 302 -0.5966 1.00000 303 -0.5919 1.00000 304 -0.5597 1.00000 305 -0.5456 1.00000 306 -0.5298 1.00000 307 -0.4888 1.00000 308 -0.4791 1.00000 309 -0.4620 1.00000 310 -0.4346 1.00000 311 -0.4167 1.00000 312 -0.4122 1.00000 313 -0.4009 1.00000 314 -0.3634 1.00000 315 -0.3528 1.00000 316 -0.3484 1.00000 317 -0.3073 1.00000 318 -0.2998 1.00000 319 -0.2937 1.00000 320 -0.2753 1.00000 321 -0.2379 1.00000 322 -0.2314 1.00000 323 -0.1990 1.00000 324 -0.1944 1.00000 325 -0.1771 1.00000 326 -0.1716 1.00000 327 -0.1645 1.00000 328 -0.1552 1.00001 329 -0.1512 1.00002 330 -0.1205 1.00057 331 -0.1163 1.00084 332 -0.1074 1.00185 333 -0.1030 1.00267 334 -0.1000 1.00338 335 -0.0893 1.00725 336 -0.0780 1.01429 337 0.0024 0.66143 338 0.0210 0.35259 339 0.0243 0.30113 340 0.0284 0.24067 341 0.0775 -0.03452 342 0.0818 -0.03200 343 0.0898 -0.02524 344 0.0967 -0.01893 345 0.0991 -0.01686 346 0.1016 -0.01490 347 0.1281 -0.00250 348 0.1301 -0.00213 349 0.2433 -0.00000 350 0.2568 -0.00000 351 0.2895 -0.00000 352 0.2909 -0.00000 353 0.3172 -0.00000 354 0.3188 -0.00000 355 0.3468 -0.00000 356 0.3496 -0.00000 357 0.3621 -0.00000 358 0.5588 -0.00000 359 0.6693 -0.00000 360 0.6890 -0.00000 361 0.6918 -0.00000 362 0.7871 -0.00000 363 0.8239 -0.00000 364 0.8704 -0.00000 365 0.8819 -0.00000 366 0.9422 -0.00000 367 1.5033 0.00000 368 1.6272 0.00000 369 1.6342 0.00000 370 1.7219 0.00000 371 1.7944 0.00000 372 1.8942 0.00000 373 1.9426 0.00000 374 1.9979 0.00000 375 2.0007 0.00000 376 2.1010 0.00000 377 2.1588 0.00000 378 2.3267 0.00000 379 2.3351 0.00000 380 2.5083 0.00000 381 2.5204 0.00000 382 2.9662 0.00000 383 2.9874 0.00000 384 3.0145 0.00000 385 3.0463 0.00000 386 3.2051 0.00000 387 3.2864 0.00000 388 3.5436 0.00000 389 3.5465 0.00000 390 3.5752 0.00000 391 3.5910 0.00000 392 3.6217 0.00000 393 3.9896 0.00000 394 4.0328 0.00000 395 4.1814 0.00000 396 4.2054 0.00000 397 4.2610 0.00000 398 4.3218 0.00000 399 4.3441 0.00000 400 4.4676 0.00000 401 4.4894 0.00000 402 4.6736 0.00000 403 4.9953 0.00000 404 5.2712 0.00000 405 5.2775 0.00000 406 5.3864 0.00000 407 5.4523 0.00000 408 5.4697 0.00000 409 5.5426 0.00000 410 5.5786 0.00000 411 5.6292 0.00000 412 5.6724 0.00000 413 5.7205 0.00000 414 5.7415 0.00000 415 5.7923 0.00000 416 5.8647 0.00000 417 5.9420 0.00000 418 5.9754 0.00000 419 6.0011 0.00000 420 6.0849 0.00000 421 6.1551 0.00000 422 6.1921 0.00000 423 6.2091 0.00000 424 6.2121 0.00000 425 6.2239 0.00000 426 6.2566 0.00000 427 6.2759 0.00000 428 6.2941 0.00000 429 6.3344 0.00000 430 6.3671 0.00000 431 6.4374 0.00000 432 6.6258 0.00000 433 6.6690 0.00000 434 6.7807 0.00000 435 6.8070 0.00000 436 6.8638 0.00000 437 6.8924 0.00000 438 6.9386 0.00000 439 6.9838 0.00000 440 6.9972 0.00000 441 7.0043 0.00000 442 7.0502 0.00000 443 7.0604 0.00000 444 7.0725 0.00000 445 7.1244 0.00000 446 7.1634 0.00000 447 7.1825 0.00000 448 7.2322 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2564 1.00000 2 -21.8884 1.00000 3 -21.6419 1.00000 4 -20.7174 1.00000 5 -11.3514 1.00000 6 -10.3038 1.00000 7 -9.3432 1.00000 8 -8.6642 1.00000 9 -8.5894 1.00000 10 -8.0532 1.00000 11 -8.0526 1.00000 12 -7.9863 1.00000 13 -7.6537 1.00000 14 -7.5786 1.00000 15 -7.3466 1.00000 16 -7.3086 1.00000 17 -7.1630 1.00000 18 -7.1622 1.00000 19 -7.0343 1.00000 20 -6.8719 1.00000 21 -6.8348 1.00000 22 -6.8281 1.00000 23 -6.8187 1.00000 24 -6.8164 1.00000 25 -6.6474 1.00000 26 -6.6459 1.00000 27 -6.5912 1.00000 28 -6.4897 1.00000 29 -6.4889 1.00000 30 -6.4524 1.00000 31 -6.4238 1.00000 32 -6.4223 1.00000 33 -6.3212 1.00000 34 -6.3184 1.00000 35 -6.2877 1.00000 36 -6.2080 1.00000 37 -6.2060 1.00000 38 -6.1981 1.00000 39 -6.1024 1.00000 40 -6.0890 1.00000 41 -6.0876 1.00000 42 -6.0622 1.00000 43 -6.0596 1.00000 44 -5.9538 1.00000 45 -5.9492 1.00000 46 -5.9368 1.00000 47 -5.8996 1.00000 48 -5.8483 1.00000 49 -5.8470 1.00000 50 -5.7801 1.00000 51 -5.7771 1.00000 52 -5.7518 1.00000 53 -5.7497 1.00000 54 -5.7292 1.00000 55 -5.7261 1.00000 56 -5.7122 1.00000 57 -5.7038 1.00000 58 -5.6906 1.00000 59 -5.6872 1.00000 60 -5.6825 1.00000 61 -5.6753 1.00000 62 -5.6701 1.00000 63 -5.6655 1.00000 64 -5.5950 1.00000 65 -5.5894 1.00000 66 -5.5181 1.00000 67 -5.5167 1.00000 68 -5.4586 1.00000 69 -5.4283 1.00000 70 -5.4259 1.00000 71 -5.3676 1.00000 72 -5.3441 1.00000 73 -5.3331 1.00000 74 -5.3255 1.00000 75 -5.2958 1.00000 76 -5.2595 1.00000 77 -5.2579 1.00000 78 -5.1420 1.00000 79 -5.1359 1.00000 80 -5.0375 1.00000 81 -5.0204 1.00000 82 -4.9622 1.00000 83 -4.9570 1.00000 84 -4.9423 1.00000 85 -4.9106 1.00000 86 -4.9045 1.00000 87 -4.8611 1.00000 88 -4.8121 1.00000 89 -4.8064 1.00000 90 -4.7932 1.00000 91 -4.7825 1.00000 92 -4.7594 1.00000 93 -4.7390 1.00000 94 -4.7366 1.00000 95 -4.7127 1.00000 96 -4.6978 1.00000 97 -4.6606 1.00000 98 -4.6169 1.00000 99 -4.6111 1.00000 100 -4.5598 1.00000 101 -4.5528 1.00000 102 -4.5141 1.00000 103 -4.5096 1.00000 104 -4.4896 1.00000 105 -4.4791 1.00000 106 -4.4747 1.00000 107 -4.4431 1.00000 108 -4.4335 1.00000 109 -4.3600 1.00000 110 -4.3566 1.00000 111 -4.3345 1.00000 112 -4.3256 1.00000 113 -4.3041 1.00000 114 -4.2906 1.00000 115 -4.2404 1.00000 116 -4.2395 1.00000 117 -4.2199 1.00000 118 -4.1754 1.00000 119 -4.1088 1.00000 120 -4.1003 1.00000 121 -4.0802 1.00000 122 -4.0650 1.00000 123 -4.0550 1.00000 124 -4.0023 1.00000 125 -3.9833 1.00000 126 -3.9321 1.00000 127 -3.9091 1.00000 128 -3.8978 1.00000 129 -3.8960 1.00000 130 -3.8661 1.00000 131 -3.8542 1.00000 132 -3.8271 1.00000 133 -3.8012 1.00000 134 -3.7886 1.00000 135 -3.7877 1.00000 136 -3.7770 1.00000 137 -3.7649 1.00000 138 -3.7434 1.00000 139 -3.7197 1.00000 140 -3.7111 1.00000 141 -3.6918 1.00000 142 -3.6777 1.00000 143 -3.6680 1.00000 144 -3.6527 1.00000 145 -3.6213 1.00000 146 -3.6005 1.00000 147 -3.5697 1.00000 148 -3.5036 1.00000 149 -3.4965 1.00000 150 -3.4932 1.00000 151 -3.4861 1.00000 152 -3.4781 1.00000 153 -3.4714 1.00000 154 -3.4487 1.00000 155 -3.4193 1.00000 156 -3.4004 1.00000 157 -3.3877 1.00000 158 -3.3659 1.00000 159 -3.3588 1.00000 160 -3.3396 1.00000 161 -3.3327 1.00000 162 -3.3141 1.00000 163 -3.2875 1.00000 164 -3.2778 1.00000 165 -3.2735 1.00000 166 -3.2698 1.00000 167 -3.2574 1.00000 168 -3.2352 1.00000 169 -3.2260 1.00000 170 -3.2152 1.00000 171 -3.1977 1.00000 172 -3.1602 1.00000 173 -3.1539 1.00000 174 -3.1508 1.00000 175 -3.1244 1.00000 176 -3.1143 1.00000 177 -3.1105 1.00000 178 -3.1038 1.00000 179 -3.0950 1.00000 180 -3.0784 1.00000 181 -3.0743 1.00000 182 -3.0573 1.00000 183 -3.0285 1.00000 184 -2.9990 1.00000 185 -2.9927 1.00000 186 -2.9757 1.00000 187 -2.9592 1.00000 188 -2.9578 1.00000 189 -2.9494 1.00000 190 -2.9374 1.00000 191 -2.9314 1.00000 192 -2.9209 1.00000 193 -2.9151 1.00000 194 -2.9116 1.00000 195 -2.9040 1.00000 196 -2.8920 1.00000 197 -2.8807 1.00000 198 -2.8746 1.00000 199 -2.8383 1.00000 200 -2.8123 1.00000 201 -2.7699 1.00000 202 -2.7117 1.00000 203 -2.7024 1.00000 204 -2.6921 1.00000 205 -2.6278 1.00000 206 -2.6241 1.00000 207 -2.6084 1.00000 208 -2.6022 1.00000 209 -2.5635 1.00000 210 -2.5539 1.00000 211 -2.5013 1.00000 212 -2.4972 1.00000 213 -2.4889 1.00000 214 -2.4602 1.00000 215 -2.4326 1.00000 216 -2.3387 1.00000 217 -2.3248 1.00000 218 -2.3210 1.00000 219 -2.3167 1.00000 220 -2.3150 1.00000 221 -2.2707 1.00000 222 -2.1663 1.00000 223 -2.1624 1.00000 224 -2.1596 1.00000 225 -2.1557 1.00000 226 -2.1501 1.00000 227 -2.1489 1.00000 228 -2.1436 1.00000 229 -2.1385 1.00000 230 -2.1179 1.00000 231 -2.1111 1.00000 232 -2.0959 1.00000 233 -2.0788 1.00000 234 -2.0521 1.00000 235 -2.0479 1.00000 236 -2.0351 1.00000 237 -2.0238 1.00000 238 -1.9533 1.00000 239 -1.9486 1.00000 240 -1.9407 1.00000 241 -1.9354 1.00000 242 -1.8949 1.00000 243 -1.8812 1.00000 244 -1.8347 1.00000 245 -1.7910 1.00000 246 -1.7710 1.00000 247 -1.7424 1.00000 248 -1.7335 1.00000 249 -1.7095 1.00000 250 -1.6878 1.00000 251 -1.6778 1.00000 252 -1.6708 1.00000 253 -1.5918 1.00000 254 -1.5824 1.00000 255 -1.5606 1.00000 256 -1.5539 1.00000 257 -1.4907 1.00000 258 -1.4864 1.00000 259 -1.4017 1.00000 260 -1.3884 1.00000 261 -1.3809 1.00000 262 -1.3607 1.00000 263 -1.3479 1.00000 264 -1.3428 1.00000 265 -1.3269 1.00000 266 -1.2933 1.00000 267 -1.2802 1.00000 268 -1.2090 1.00000 269 -1.1990 1.00000 270 -1.1738 1.00000 271 -1.1705 1.00000 272 -1.1597 1.00000 273 -1.1545 1.00000 274 -1.1220 1.00000 275 -1.1190 1.00000 276 -1.0967 1.00000 277 -1.0905 1.00000 278 -1.0886 1.00000 279 -1.0803 1.00000 280 -1.0757 1.00000 281 -1.0507 1.00000 282 -1.0445 1.00000 283 -1.0182 1.00000 284 -1.0164 1.00000 285 -0.9848 1.00000 286 -0.9656 1.00000 287 -0.9581 1.00000 288 -0.9297 1.00000 289 -0.9201 1.00000 290 -0.8850 1.00000 291 -0.8784 1.00000 292 -0.8374 1.00000 293 -0.8239 1.00000 294 -0.8200 1.00000 295 -0.8119 1.00000 296 -0.8044 1.00000 297 -0.7865 1.00000 298 -0.6638 1.00000 299 -0.6550 1.00000 300 -0.6173 1.00000 301 -0.6060 1.00000 302 -0.5967 1.00000 303 -0.5818 1.00000 304 -0.5511 1.00000 305 -0.5460 1.00000 306 -0.5305 1.00000 307 -0.4906 1.00000 308 -0.4797 1.00000 309 -0.4635 1.00000 310 -0.4227 1.00000 311 -0.4177 1.00000 312 -0.4069 1.00000 313 -0.3998 1.00000 314 -0.3643 1.00000 315 -0.3505 1.00000 316 -0.3465 1.00000 317 -0.3107 1.00000 318 -0.2971 1.00000 319 -0.2936 1.00000 320 -0.2755 1.00000 321 -0.2366 1.00000 322 -0.2302 1.00000 323 -0.2022 1.00000 324 -0.1965 1.00000 325 -0.1740 1.00000 326 -0.1729 1.00000 327 -0.1643 1.00000 328 -0.1538 1.00001 329 -0.1495 1.00002 330 -0.1221 1.00049 331 -0.1147 1.00098 332 -0.1088 1.00165 333 -0.1053 1.00221 334 -0.0921 1.00601 335 -0.0847 1.00972 336 -0.0781 1.01420 337 0.0017 0.67224 338 0.0195 0.37730 339 0.0249 0.29141 340 0.0296 0.22410 341 0.0772 -0.03468 342 0.0806 -0.03282 343 0.0885 -0.02642 344 0.0933 -0.02200 345 0.0961 -0.01952 346 0.1049 -0.01241 347 0.1285 -0.00242 348 0.1303 -0.00210 349 0.2475 -0.00000 350 0.2628 -0.00000 351 0.2720 -0.00000 352 0.2911 -0.00000 353 0.3201 -0.00000 354 0.3227 -0.00000 355 0.3477 -0.00000 356 0.3543 -0.00000 357 0.3626 -0.00000 358 0.5540 -0.00000 359 0.6692 -0.00000 360 0.6892 -0.00000 361 0.6921 -0.00000 362 0.8017 -0.00000 363 0.8168 -0.00000 364 0.8736 -0.00000 365 0.8863 -0.00000 366 0.9389 -0.00000 367 1.5042 0.00000 368 1.6272 0.00000 369 1.6299 0.00000 370 1.7183 0.00000 371 1.7949 0.00000 372 1.9076 0.00000 373 1.9323 0.00000 374 1.9976 0.00000 375 1.9984 0.00000 376 2.1140 0.00000 377 2.1580 0.00000 378 2.3228 0.00000 379 2.3318 0.00000 380 2.5045 0.00000 381 2.5142 0.00000 382 2.9703 0.00000 383 2.9875 0.00000 384 3.0089 0.00000 385 3.0446 0.00000 386 3.2014 0.00000 387 3.2862 0.00000 388 3.5435 0.00000 389 3.5463 0.00000 390 3.5651 0.00000 391 3.5931 0.00000 392 3.6205 0.00000 393 4.0025 0.00000 394 4.0216 0.00000 395 4.1766 0.00000 396 4.2007 0.00000 397 4.2667 0.00000 398 4.3212 0.00000 399 4.3368 0.00000 400 4.4787 0.00000 401 4.4866 0.00000 402 4.6940 0.00000 403 5.1198 0.00000 404 5.2705 0.00000 405 5.2781 0.00000 406 5.2862 0.00000 407 5.3802 0.00000 408 5.4467 0.00000 409 5.4782 0.00000 410 5.5740 0.00000 411 5.6356 0.00000 412 5.6603 0.00000 413 5.6977 0.00000 414 5.7320 0.00000 415 5.8025 0.00000 416 5.9080 0.00000 417 5.9635 0.00000 418 5.9736 0.00000 419 6.0431 0.00000 420 6.1178 0.00000 421 6.1552 0.00000 422 6.1907 0.00000 423 6.2093 0.00000 424 6.2135 0.00000 425 6.2213 0.00000 426 6.2665 0.00000 427 6.2919 0.00000 428 6.3102 0.00000 429 6.3382 0.00000 430 6.3828 0.00000 431 6.4392 0.00000 432 6.5771 0.00000 433 6.6815 0.00000 434 6.7803 0.00000 435 6.8381 0.00000 436 6.8698 0.00000 437 6.9095 0.00000 438 6.9418 0.00000 439 6.9847 0.00000 440 6.9926 0.00000 441 7.0109 0.00000 442 7.0478 0.00000 443 7.0540 0.00000 444 7.1099 0.00000 445 7.1380 0.00000 446 7.1701 0.00000 447 7.1967 0.00000 448 7.4023 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.2564 1.00000 2 -21.8884 1.00000 3 -21.6419 1.00000 4 -20.7174 1.00000 5 -11.3515 1.00000 6 -10.3038 1.00000 7 -9.3433 1.00000 8 -8.6667 1.00000 9 -8.5869 1.00000 10 -8.0534 1.00000 11 -8.0522 1.00000 12 -7.9863 1.00000 13 -7.6539 1.00000 14 -7.5789 1.00000 15 -7.3488 1.00000 16 -7.3044 1.00000 17 -7.1621 1.00000 18 -7.1615 1.00000 19 -7.0367 1.00000 20 -6.8709 1.00000 21 -6.8354 1.00000 22 -6.8288 1.00000 23 -6.8221 1.00000 24 -6.8181 1.00000 25 -6.6472 1.00000 26 -6.6453 1.00000 27 -6.5911 1.00000 28 -6.4905 1.00000 29 -6.4885 1.00000 30 -6.4506 1.00000 31 -6.4220 1.00000 32 -6.4216 1.00000 33 -6.3213 1.00000 34 -6.3199 1.00000 35 -6.2884 1.00000 36 -6.2087 1.00000 37 -6.2075 1.00000 38 -6.1997 1.00000 39 -6.0986 1.00000 40 -6.0918 1.00000 41 -6.0883 1.00000 42 -6.0628 1.00000 43 -6.0589 1.00000 44 -5.9533 1.00000 45 -5.9515 1.00000 46 -5.9350 1.00000 47 -5.8950 1.00000 48 -5.8518 1.00000 49 -5.8429 1.00000 50 -5.7746 1.00000 51 -5.7744 1.00000 52 -5.7514 1.00000 53 -5.7478 1.00000 54 -5.7347 1.00000 55 -5.7261 1.00000 56 -5.7082 1.00000 57 -5.7004 1.00000 58 -5.6891 1.00000 59 -5.6845 1.00000 60 -5.6813 1.00000 61 -5.6752 1.00000 62 -5.6703 1.00000 63 -5.6682 1.00000 64 -5.5985 1.00000 65 -5.5921 1.00000 66 -5.5190 1.00000 67 -5.5167 1.00000 68 -5.4604 1.00000 69 -5.4297 1.00000 70 -5.4210 1.00000 71 -5.3765 1.00000 72 -5.3396 1.00000 73 -5.3390 1.00000 74 -5.3267 1.00000 75 -5.2888 1.00000 76 -5.2609 1.00000 77 -5.2593 1.00000 78 -5.1422 1.00000 79 -5.1350 1.00000 80 -5.0359 1.00000 81 -5.0162 1.00000 82 -4.9779 1.00000 83 -4.9615 1.00000 84 -4.9285 1.00000 85 -4.9056 1.00000 86 -4.9035 1.00000 87 -4.8656 1.00000 88 -4.8096 1.00000 89 -4.8079 1.00000 90 -4.7922 1.00000 91 -4.7880 1.00000 92 -4.7573 1.00000 93 -4.7450 1.00000 94 -4.7255 1.00000 95 -4.7120 1.00000 96 -4.6902 1.00000 97 -4.6786 1.00000 98 -4.6201 1.00000 99 -4.6085 1.00000 100 -4.5624 1.00000 101 -4.5446 1.00000 102 -4.5096 1.00000 103 -4.5078 1.00000 104 -4.4904 1.00000 105 -4.4781 1.00000 106 -4.4718 1.00000 107 -4.4403 1.00000 108 -4.4361 1.00000 109 -4.3617 1.00000 110 -4.3568 1.00000 111 -4.3409 1.00000 112 -4.3260 1.00000 113 -4.3034 1.00000 114 -4.2866 1.00000 115 -4.2466 1.00000 116 -4.2396 1.00000 117 -4.2157 1.00000 118 -4.1827 1.00000 119 -4.1053 1.00000 120 -4.1034 1.00000 121 -4.0805 1.00000 122 -4.0645 1.00000 123 -4.0508 1.00000 124 -4.0015 1.00000 125 -3.9856 1.00000 126 -3.9334 1.00000 127 -3.9074 1.00000 128 -3.8949 1.00000 129 -3.8876 1.00000 130 -3.8671 1.00000 131 -3.8570 1.00000 132 -3.8212 1.00000 133 -3.8029 1.00000 134 -3.7945 1.00000 135 -3.7879 1.00000 136 -3.7729 1.00000 137 -3.7633 1.00000 138 -3.7309 1.00000 139 -3.7168 1.00000 140 -3.7111 1.00000 141 -3.6965 1.00000 142 -3.6799 1.00000 143 -3.6698 1.00000 144 -3.6613 1.00000 145 -3.6280 1.00000 146 -3.6124 1.00000 147 -3.5819 1.00000 148 -3.5068 1.00000 149 -3.4930 1.00000 150 -3.4886 1.00000 151 -3.4841 1.00000 152 -3.4741 1.00000 153 -3.4698 1.00000 154 -3.4486 1.00000 155 -3.4098 1.00000 156 -3.4008 1.00000 157 -3.3884 1.00000 158 -3.3683 1.00000 159 -3.3630 1.00000 160 -3.3460 1.00000 161 -3.3316 1.00000 162 -3.3080 1.00000 163 -3.2923 1.00000 164 -3.2841 1.00000 165 -3.2780 1.00000 166 -3.2735 1.00000 167 -3.2632 1.00000 168 -3.2429 1.00000 169 -3.2340 1.00000 170 -3.2149 1.00000 171 -3.1883 1.00000 172 -3.1603 1.00000 173 -3.1532 1.00000 174 -3.1426 1.00000 175 -3.1364 1.00000 176 -3.1255 1.00000 177 -3.1138 1.00000 178 -3.1050 1.00000 179 -3.0957 1.00000 180 -3.0811 1.00000 181 -3.0739 1.00000 182 -3.0536 1.00000 183 -3.0215 1.00000 184 -3.0027 1.00000 185 -2.9953 1.00000 186 -2.9747 1.00000 187 -2.9679 1.00000 188 -2.9573 1.00000 189 -2.9495 1.00000 190 -2.9320 1.00000 191 -2.9216 1.00000 192 -2.9178 1.00000 193 -2.9118 1.00000 194 -2.8988 1.00000 195 -2.8955 1.00000 196 -2.8921 1.00000 197 -2.8820 1.00000 198 -2.8699 1.00000 199 -2.8129 1.00000 200 -2.7994 1.00000 201 -2.7788 1.00000 202 -2.7172 1.00000 203 -2.7127 1.00000 204 -2.6709 1.00000 205 -2.6268 1.00000 206 -2.6221 1.00000 207 -2.6104 1.00000 208 -2.6001 1.00000 209 -2.5719 1.00000 210 -2.5533 1.00000 211 -2.5071 1.00000 212 -2.5014 1.00000 213 -2.4908 1.00000 214 -2.4651 1.00000 215 -2.4512 1.00000 216 -2.3366 1.00000 217 -2.3319 1.00000 218 -2.3232 1.00000 219 -2.3208 1.00000 220 -2.2880 1.00000 221 -2.2733 1.00000 222 -2.1658 1.00000 223 -2.1638 1.00000 224 -2.1586 1.00000 225 -2.1564 1.00000 226 -2.1505 1.00000 227 -2.1448 1.00000 228 -2.1387 1.00000 229 -2.1370 1.00000 230 -2.1247 1.00000 231 -2.1078 1.00000 232 -2.0922 1.00000 233 -2.0804 1.00000 234 -2.0510 1.00000 235 -2.0449 1.00000 236 -2.0358 1.00000 237 -2.0259 1.00000 238 -1.9586 1.00000 239 -1.9539 1.00000 240 -1.9327 1.00000 241 -1.9214 1.00000 242 -1.8953 1.00000 243 -1.8777 1.00000 244 -1.8603 1.00000 245 -1.7892 1.00000 246 -1.7722 1.00000 247 -1.7370 1.00000 248 -1.7342 1.00000 249 -1.7019 1.00000 250 -1.6894 1.00000 251 -1.6834 1.00000 252 -1.6732 1.00000 253 -1.5908 1.00000 254 -1.5820 1.00000 255 -1.5551 1.00000 256 -1.5528 1.00000 257 -1.4890 1.00000 258 -1.4857 1.00000 259 -1.4049 1.00000 260 -1.3884 1.00000 261 -1.3844 1.00000 262 -1.3580 1.00000 263 -1.3549 1.00000 264 -1.3401 1.00000 265 -1.3295 1.00000 266 -1.2942 1.00000 267 -1.2713 1.00000 268 -1.2090 1.00000 269 -1.1904 1.00000 270 -1.1788 1.00000 271 -1.1728 1.00000 272 -1.1673 1.00000 273 -1.1575 1.00000 274 -1.1188 1.00000 275 -1.1171 1.00000 276 -1.0989 1.00000 277 -1.0892 1.00000 278 -1.0865 1.00000 279 -1.0747 1.00000 280 -1.0716 1.00000 281 -1.0476 1.00000 282 -1.0457 1.00000 283 -1.0199 1.00000 284 -1.0128 1.00000 285 -0.9821 1.00000 286 -0.9722 1.00000 287 -0.9552 1.00000 288 -0.9369 1.00000 289 -0.9204 1.00000 290 -0.8830 1.00000 291 -0.8812 1.00000 292 -0.8335 1.00000 293 -0.8220 1.00000 294 -0.8191 1.00000 295 -0.8151 1.00000 296 -0.8028 1.00000 297 -0.7833 1.00000 298 -0.6573 1.00000 299 -0.6495 1.00000 300 -0.6390 1.00000 301 -0.6069 1.00000 302 -0.5992 1.00000 303 -0.5889 1.00000 304 -0.5494 1.00000 305 -0.5449 1.00000 306 -0.5308 1.00000 307 -0.4918 1.00000 308 -0.4796 1.00000 309 -0.4589 1.00000 310 -0.4252 1.00000 311 -0.4170 1.00000 312 -0.4130 1.00000 313 -0.3965 1.00000 314 -0.3640 1.00000 315 -0.3522 1.00000 316 -0.3508 1.00000 317 -0.3076 1.00000 318 -0.2979 1.00000 319 -0.2954 1.00000 320 -0.2765 1.00000 321 -0.2408 1.00000 322 -0.2269 1.00000 323 -0.1976 1.00000 324 -0.1939 1.00000 325 -0.1794 1.00000 326 -0.1733 1.00000 327 -0.1630 1.00000 328 -0.1596 1.00001 329 -0.1514 1.00002 330 -0.1205 1.00057 331 -0.1129 1.00116 332 -0.1078 1.00179 333 -0.1042 1.00242 334 -0.0980 1.00393 335 -0.0800 1.01285 336 -0.0771 1.01499 337 0.0066 0.59359 338 0.0216 0.34272 339 0.0287 0.23650 340 0.0328 0.18191 341 0.0822 -0.03173 342 0.0866 -0.02815 343 0.0939 -0.02144 344 0.0961 -0.01951 345 0.0990 -0.01697 346 0.1000 -0.01613 347 0.1292 -0.00228 348 0.1303 -0.00210 349 0.2518 -0.00000 350 0.2727 -0.00000 351 0.2789 -0.00000 352 0.2912 -0.00000 353 0.3106 -0.00000 354 0.3121 -0.00000 355 0.3460 -0.00000 356 0.3492 -0.00000 357 0.3627 -0.00000 358 0.5488 -0.00000 359 0.6744 -0.00000 360 0.6899 -0.00000 361 0.6906 -0.00000 362 0.8018 -0.00000 363 0.8122 -0.00000 364 0.8759 -0.00000 365 0.8776 -0.00000 366 0.9349 -0.00000 367 1.5004 0.00000 368 1.6285 0.00000 369 1.6352 0.00000 370 1.7080 0.00000 371 1.8032 0.00000 372 1.9069 0.00000 373 1.9280 0.00000 374 1.9970 0.00000 375 1.9990 0.00000 376 2.1182 0.00000 377 2.1649 0.00000 378 2.3211 0.00000 379 2.3278 0.00000 380 2.5059 0.00000 381 2.5125 0.00000 382 2.9764 0.00000 383 2.9965 0.00000 384 3.0132 0.00000 385 3.0315 0.00000 386 3.1912 0.00000 387 3.2916 0.00000 388 3.5450 0.00000 389 3.5473 0.00000 390 3.5683 0.00000 391 3.5964 0.00000 392 3.6195 0.00000 393 4.0064 0.00000 394 4.0192 0.00000 395 4.1653 0.00000 396 4.2091 0.00000 397 4.2596 0.00000 398 4.3136 0.00000 399 4.3289 0.00000 400 4.4784 0.00000 401 4.4891 0.00000 402 4.6878 0.00000 403 5.0411 0.00000 404 5.2708 0.00000 405 5.2783 0.00000 406 5.3777 0.00000 407 5.4202 0.00000 408 5.4492 0.00000 409 5.4875 0.00000 410 5.5827 0.00000 411 5.6240 0.00000 412 5.6745 0.00000 413 5.7014 0.00000 414 5.7544 0.00000 415 5.7969 0.00000 416 5.8873 0.00000 417 5.9565 0.00000 418 5.9775 0.00000 419 6.0205 0.00000 420 6.0989 0.00000 421 6.1662 0.00000 422 6.1918 0.00000 423 6.2036 0.00000 424 6.2127 0.00000 425 6.2195 0.00000 426 6.2522 0.00000 427 6.2759 0.00000 428 6.3028 0.00000 429 6.3198 0.00000 430 6.3705 0.00000 431 6.4263 0.00000 432 6.6027 0.00000 433 6.6892 0.00000 434 6.7519 0.00000 435 6.8335 0.00000 436 6.8714 0.00000 437 6.9040 0.00000 438 6.9292 0.00000 439 6.9870 0.00000 440 6.9886 0.00000 441 7.0157 0.00000 442 7.0540 0.00000 443 7.0844 0.00000 444 7.1421 0.00000 445 7.1617 0.00000 446 7.1945 0.00000 447 7.2664 0.00000 448 8.1537 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2565 1.00000 2 -21.8884 1.00000 3 -21.6419 1.00000 4 -20.7174 1.00000 5 -11.3515 1.00000 6 -10.3038 1.00000 7 -8.8841 1.00000 8 -8.8797 1.00000 9 -8.8731 1.00000 10 -8.5887 1.00000 11 -7.6621 1.00000 12 -7.5874 1.00000 13 -7.5403 1.00000 14 -7.5347 1.00000 15 -7.5251 1.00000 16 -7.3083 1.00000 17 -7.1817 1.00000 18 -7.1784 1.00000 19 -7.1776 1.00000 20 -6.7189 1.00000 21 -6.7125 1.00000 22 -6.7085 1.00000 23 -6.7012 1.00000 24 -6.6986 1.00000 25 -6.6961 1.00000 26 -6.4411 1.00000 27 -6.4308 1.00000 28 -6.4189 1.00000 29 -6.4079 1.00000 30 -6.4065 1.00000 31 -6.4022 1.00000 32 -6.3485 1.00000 33 -6.3464 1.00000 34 -6.3431 1.00000 35 -6.3397 1.00000 36 -6.3387 1.00000 37 -6.3359 1.00000 38 -6.2084 1.00000 39 -6.2049 1.00000 40 -6.1975 1.00000 41 -6.1949 1.00000 42 -6.1894 1.00000 43 -6.1861 1.00000 44 -6.1465 1.00000 45 -6.1414 1.00000 46 -6.1376 1.00000 47 -5.9017 1.00000 48 -5.8995 1.00000 49 -5.8977 1.00000 50 -5.8947 1.00000 51 -5.8937 1.00000 52 -5.8925 1.00000 53 -5.7788 1.00000 54 -5.7718 1.00000 55 -5.7662 1.00000 56 -5.7189 1.00000 57 -5.7104 1.00000 58 -5.7048 1.00000 59 -5.6998 1.00000 60 -5.6967 1.00000 61 -5.6918 1.00000 62 -5.4481 1.00000 63 -5.4200 1.00000 64 -5.4172 1.00000 65 -5.4092 1.00000 66 -5.4004 1.00000 67 -5.3976 1.00000 68 -5.3935 1.00000 69 -5.3916 1.00000 70 -5.3837 1.00000 71 -5.3687 1.00000 72 -5.3569 1.00000 73 -5.3549 1.00000 74 -5.3157 1.00000 75 -5.2642 1.00000 76 -5.2603 1.00000 77 -5.2514 1.00000 78 -5.2489 1.00000 79 -5.2474 1.00000 80 -5.2416 1.00000 81 -5.1416 1.00000 82 -5.1280 1.00000 83 -5.1139 1.00000 84 -4.9522 1.00000 85 -4.9180 1.00000 86 -4.9104 1.00000 87 -4.8767 1.00000 88 -4.8185 1.00000 89 -4.7869 1.00000 90 -4.7842 1.00000 91 -4.7799 1.00000 92 -4.7746 1.00000 93 -4.7715 1.00000 94 -4.7621 1.00000 95 -4.7532 1.00000 96 -4.7478 1.00000 97 -4.7459 1.00000 98 -4.7399 1.00000 99 -4.6802 1.00000 100 -4.6328 1.00000 101 -4.6315 1.00000 102 -4.6280 1.00000 103 -4.5243 1.00000 104 -4.4559 1.00000 105 -4.4431 1.00000 106 -4.4336 1.00000 107 -4.4297 1.00000 108 -4.4229 1.00000 109 -4.4188 1.00000 110 -4.4080 1.00000 111 -4.2923 1.00000 112 -4.2859 1.00000 113 -4.2814 1.00000 114 -4.2520 1.00000 115 -4.1706 1.00000 116 -4.1662 1.00000 117 -4.1447 1.00000 118 -4.0781 1.00000 119 -4.0690 1.00000 120 -4.0594 1.00000 121 -4.0542 1.00000 122 -4.0483 1.00000 123 -4.0433 1.00000 124 -4.0405 1.00000 125 -4.0378 1.00000 126 -4.0344 1.00000 127 -4.0333 1.00000 128 -4.0269 1.00000 129 -4.0042 1.00000 130 -3.8793 1.00000 131 -3.7708 1.00000 132 -3.7598 1.00000 133 -3.7519 1.00000 134 -3.7359 1.00000 135 -3.7273 1.00000 136 -3.7221 1.00000 137 -3.7183 1.00000 138 -3.7129 1.00000 139 -3.6708 1.00000 140 -3.6645 1.00000 141 -3.6455 1.00000 142 -3.5934 1.00000 143 -3.5904 1.00000 144 -3.5835 1.00000 145 -3.5768 1.00000 146 -3.5736 1.00000 147 -3.5640 1.00000 148 -3.5168 1.00000 149 -3.4919 1.00000 150 -3.4788 1.00000 151 -3.4762 1.00000 152 -3.4733 1.00000 153 -3.4691 1.00000 154 -3.4646 1.00000 155 -3.4470 1.00000 156 -3.4422 1.00000 157 -3.4222 1.00000 158 -3.4101 1.00000 159 -3.4028 1.00000 160 -3.3984 1.00000 161 -3.3861 1.00000 162 -3.3657 1.00000 163 -3.3510 1.00000 164 -3.3296 1.00000 165 -3.3235 1.00000 166 -3.2761 1.00000 167 -3.2704 1.00000 168 -3.2570 1.00000 169 -3.2162 1.00000 170 -3.1986 1.00000 171 -3.1941 1.00000 172 -3.1923 1.00000 173 -3.1849 1.00000 174 -3.1779 1.00000 175 -3.1763 1.00000 176 -3.1732 1.00000 177 -3.1675 1.00000 178 -3.1470 1.00000 179 -3.1357 1.00000 180 -3.1319 1.00000 181 -3.1062 1.00000 182 -3.0980 1.00000 183 -3.0876 1.00000 184 -3.0842 1.00000 185 -3.0484 1.00000 186 -3.0434 1.00000 187 -3.0322 1.00000 188 -3.0131 1.00000 189 -3.0096 1.00000 190 -2.9986 1.00000 191 -2.9445 1.00000 192 -2.9254 1.00000 193 -2.8802 1.00000 194 -2.8688 1.00000 195 -2.8646 1.00000 196 -2.8614 1.00000 197 -2.8427 1.00000 198 -2.8222 1.00000 199 -2.7568 1.00000 200 -2.7505 1.00000 201 -2.7432 1.00000 202 -2.7373 1.00000 203 -2.7105 1.00000 204 -2.6930 1.00000 205 -2.6763 1.00000 206 -2.6099 1.00000 207 -2.5973 1.00000 208 -2.5913 1.00000 209 -2.5668 1.00000 210 -2.5611 1.00000 211 -2.4707 1.00000 212 -2.4544 1.00000 213 -2.4416 1.00000 214 -2.1986 1.00000 215 -2.1948 1.00000 216 -2.1868 1.00000 217 -2.1173 1.00000 218 -2.1099 1.00000 219 -2.1056 1.00000 220 -2.1033 1.00000 221 -2.1005 1.00000 222 -2.0967 1.00000 223 -2.0750 1.00000 224 -2.0655 1.00000 225 -2.0615 1.00000 226 -2.0250 1.00000 227 -2.0137 1.00000 228 -2.0032 1.00000 229 -1.9965 1.00000 230 -1.9657 1.00000 231 -1.9635 1.00000 232 -1.9535 1.00000 233 -1.9481 1.00000 234 -1.9465 1.00000 235 -1.9430 1.00000 236 -1.9229 1.00000 237 -1.9120 1.00000 238 -1.9064 1.00000 239 -1.8440 1.00000 240 -1.8361 1.00000 241 -1.8284 1.00000 242 -1.8229 1.00000 243 -1.8108 1.00000 244 -1.8097 1.00000 245 -1.8003 1.00000 246 -1.7687 1.00000 247 -1.7162 1.00000 248 -1.6909 1.00000 249 -1.6859 1.00000 250 -1.6837 1.00000 251 -1.6766 1.00000 252 -1.6617 1.00000 253 -1.6549 1.00000 254 -1.6527 1.00000 255 -1.6398 1.00000 256 -1.6288 1.00000 257 -1.6018 1.00000 258 -1.5903 1.00000 259 -1.5859 1.00000 260 -1.5726 1.00000 261 -1.5479 1.00000 262 -1.3651 1.00000 263 -1.3380 1.00000 264 -1.2834 1.00000 265 -1.2464 1.00000 266 -1.2353 1.00000 267 -1.2275 1.00000 268 -1.1878 1.00000 269 -1.1832 1.00000 270 -1.1780 1.00000 271 -1.1753 1.00000 272 -1.1612 1.00000 273 -1.1560 1.00000 274 -1.0782 1.00000 275 -1.0681 1.00000 276 -1.0550 1.00000 277 -0.9781 1.00000 278 -0.9692 1.00000 279 -0.9670 1.00000 280 -0.9644 1.00000 281 -0.9617 1.00000 282 -0.9580 1.00000 283 -0.9486 1.00000 284 -0.9304 1.00000 285 -0.9055 1.00000 286 -0.8466 1.00000 287 -0.8337 1.00000 288 -0.8156 1.00000 289 -0.8106 1.00000 290 -0.8083 1.00000 291 -0.8048 1.00000 292 -0.7992 1.00000 293 -0.7947 1.00000 294 -0.7918 1.00000 295 -0.7869 1.00000 296 -0.7757 1.00000 297 -0.7678 1.00000 298 -0.7631 1.00000 299 -0.7564 1.00000 300 -0.7524 1.00000 301 -0.7055 1.00000 302 -0.6711 1.00000 303 -0.6397 1.00000 304 -0.5955 1.00000 305 -0.5139 1.00000 306 -0.5098 1.00000 307 -0.5048 1.00000 308 -0.4996 1.00000 309 -0.4929 1.00000 310 -0.4861 1.00000 311 -0.3983 1.00000 312 -0.3942 1.00000 313 -0.3900 1.00000 314 -0.3235 1.00000 315 -0.3192 1.00000 316 -0.3171 1.00000 317 -0.3157 1.00000 318 -0.3028 1.00000 319 -0.2967 1.00000 320 -0.2850 1.00000 321 -0.2818 1.00000 322 -0.2702 1.00000 323 -0.2292 1.00000 324 -0.2183 1.00000 325 -0.2151 1.00000 326 -0.2130 1.00000 327 -0.2100 1.00000 328 -0.2032 1.00000 329 -0.1733 1.00000 330 -0.1680 1.00000 331 -0.1647 1.00000 332 -0.1591 1.00001 333 -0.1556 1.00001 334 -0.1543 1.00001 335 -0.1492 1.00002 336 -0.1486 1.00003 337 -0.1418 1.00006 338 -0.1372 1.00010 339 -0.1253 1.00035 340 -0.1176 1.00075 341 -0.1130 1.00114 342 -0.0947 1.00499 343 -0.0531 1.03455 344 0.1231 -0.00371 345 0.1282 -0.00248 346 0.1318 -0.00185 347 0.1349 -0.00141 348 0.1394 -0.00095 349 0.1468 -0.00047 350 0.1766 -0.00002 351 0.1808 -0.00001 352 0.1858 -0.00001 353 0.2535 -0.00000 354 0.4641 -0.00000 355 0.4663 -0.00000 356 0.4754 -0.00000 357 0.4777 -0.00000 358 0.4807 -0.00000 359 0.4843 -0.00000 360 0.6945 -0.00000 361 0.6997 -0.00000 362 0.7040 -0.00000 363 0.7073 -0.00000 364 0.7109 -0.00000 365 0.7130 -0.00000 366 0.8115 -0.00000 367 0.8494 -0.00000 368 0.8532 -0.00000 369 1.2322 -0.00000 370 1.2477 -0.00000 371 1.3375 -0.00000 372 1.7208 0.00000 373 1.7406 0.00000 374 1.7477 0.00000 375 1.7545 0.00000 376 1.7989 0.00000 377 1.8277 0.00000 378 2.7724 0.00000 379 2.7861 0.00000 380 2.8317 0.00000 381 2.9017 0.00000 382 2.9451 0.00000 383 2.9965 0.00000 384 3.3148 0.00000 385 3.3181 0.00000 386 3.3247 0.00000 387 3.6364 0.00000 388 3.7864 0.00000 389 3.7957 0.00000 390 3.8016 0.00000 391 3.9732 0.00000 392 4.0164 0.00000 393 4.0290 0.00000 394 4.0338 0.00000 395 4.0649 0.00000 396 4.1066 0.00000 397 4.2544 0.00000 398 4.2653 0.00000 399 4.2858 0.00000 400 4.6629 0.00000 401 4.6673 0.00000 402 4.6830 0.00000 403 4.8719 0.00000 404 4.8980 0.00000 405 4.9179 0.00000 406 4.9644 0.00000 407 4.9701 0.00000 408 5.0857 0.00000 409 5.4077 0.00000 410 5.4967 0.00000 411 5.5576 0.00000 412 5.6514 0.00000 413 5.7147 0.00000 414 5.7441 0.00000 415 5.7876 0.00000 416 6.0165 0.00000 417 6.0295 0.00000 418 6.0914 0.00000 419 6.1046 0.00000 420 6.1208 0.00000 421 6.1397 0.00000 422 6.1814 0.00000 423 6.2151 0.00000 424 6.2506 0.00000 425 6.2776 0.00000 426 6.3010 0.00000 427 6.3565 0.00000 428 6.5171 0.00000 429 6.5501 0.00000 430 6.6032 0.00000 431 6.6270 0.00000 432 6.6598 0.00000 433 6.6710 0.00000 434 6.6875 0.00000 435 6.7419 0.00000 436 6.8370 0.00000 437 6.8582 0.00000 438 6.8900 0.00000 439 7.0056 0.00000 440 7.0465 0.00000 441 7.1660 0.00000 442 7.1879 0.00000 443 7.2146 0.00000 444 7.2549 0.00000 445 7.3271 0.00000 446 7.4118 0.00000 447 7.4866 0.00000 448 7.8308 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 -6.606 0.000 0.000 -0.012 -0.000 -6.705 0.000 0.000 0.000 -6.487 -0.001 0.000 -0.011 0.000 -6.590 -0.001 0.000 -0.001 -6.479 0.001 0.000 0.000 -0.001 -6.582 -0.012 0.000 0.001 -6.488 0.000 -0.012 0.000 0.001 -0.000 -0.011 0.000 0.000 -6.606 -0.000 -0.011 0.000 -6.705 0.000 0.000 -0.012 -0.000 -6.788 0.000 0.000 0.000 -6.590 -0.001 0.000 -0.011 0.000 -6.676 -0.001 0.000 -0.001 -6.582 0.001 0.000 0.000 -0.001 -6.669 -0.012 0.000 0.001 -6.591 0.000 -0.012 0.000 0.001 -0.000 -0.011 0.000 0.000 -6.705 -0.000 -0.010 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 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 -6.606 0.000 0.000 -0.012 -0.000 -6.705 0.000 0.000 0.000 -6.487 -0.001 0.000 -0.011 0.000 -6.590 -0.001 0.000 -0.001 -6.479 0.001 0.000 0.000 -0.001 -6.582 -0.012 0.000 0.001 -6.488 0.000 -0.012 0.000 0.001 -0.000 -0.011 0.000 0.000 -6.606 -0.000 -0.011 0.000 -6.705 0.000 0.000 -0.012 -0.000 -6.788 0.000 0.000 0.000 -6.590 -0.001 0.000 -0.011 0.000 -6.676 -0.001 0.000 -0.001 -6.582 0.001 0.000 0.000 -0.001 -6.669 -0.012 0.000 0.001 -6.591 0.000 -0.012 0.000 0.001 -0.000 -0.011 0.000 0.000 -6.705 -0.000 -0.010 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 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 3.145 -0.001 0.006 -0.231 -0.001 -2.112 0.001 -0.003 0.051 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000 -0.001 4.045 -0.010 0.005 -0.223 0.001 -2.230 0.004 -0.002 0.054 -0.006 0.002 -0.264 -0.001 -0.000 0.015 0.006 -0.010 4.333 0.012 -0.012 -0.003 0.005 -2.754 -0.007 0.009 0.861 -0.143 0.001 -0.326 0.000 -0.000 -0.231 0.005 0.012 4.016 0.002 0.059 -0.002 -0.007 -2.214 -0.000 0.005 -0.001 0.000 -0.001 -0.265 -0.000 -0.001 -0.223 -0.012 0.002 3.147 0.001 0.046 0.008 -0.000 -2.117 -0.004 0.000 -0.050 0.001 0.000 0.003 -2.112 0.001 -0.003 0.059 0.001 2.711 -0.001 0.002 0.071 -0.000 -0.001 0.000 -0.000 -0.000 0.051 0.000 0.001 -2.230 0.005 -0.002 0.046 -0.001 2.247 -0.000 -0.001 0.073 0.005 -0.001 0.250 0.002 0.000 -0.017 -0.003 0.004 -2.754 -0.007 0.008 0.002 -0.000 2.949 0.003 -0.006 -0.748 0.099 -0.001 0.380 -0.000 0.000 0.051 -0.002 -0.007 -2.214 -0.000 0.071 -0.001 0.003 2.241 -0.001 -0.004 0.001 -0.000 -0.000 0.251 0.000 0.001 0.054 0.009 -0.000 -2.117 -0.000 0.073 -0.006 -0.001 2.717 0.004 -0.000 0.049 -0.000 -0.000 -0.003 0.001 -0.006 0.861 0.005 -0.004 -0.001 0.005 -0.748 -0.004 0.004 2.317 -0.469 0.002 0.188 -0.000 -0.000 -0.000 0.002 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.001 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.264 0.001 0.000 -0.050 -0.000 0.250 -0.001 -0.000 0.049 0.002 -0.000 0.279 0.000 -0.000 -0.014 -0.000 -0.001 -0.326 -0.001 0.001 -0.000 0.002 0.380 -0.000 -0.000 0.188 -0.068 0.000 0.154 -0.000 -0.000 -0.051 -0.000 0.000 -0.265 0.000 0.051 0.000 -0.000 0.251 -0.000 -0.000 0.000 -0.000 -0.000 0.280 0.000 0.000 0.015 -0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.008 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 0.000 -0.009 0.000 -0.000 0.003 -0.000 0.000 0.015 -0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70229 E6 (eV) : -19.9351 E8 (eV) : -17.7672 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388690.59637387933.90953************ -537.20602 -172.75820 49.02489 Hartree399041.25514398436.87385************ -326.69946 -141.58748 72.97939 E(xc) -2991.58158 -2992.12121 -3010.77907 -0.84132 -0.13924 -0.03598 Local ************************805654.94767 840.59440 309.18827 -128.39950 n-local 304.26761 303.25283 240.78911 -0.25420 0.73636 -0.97249 augment 3336.14241 3335.59226 3452.70642 0.82755 -0.01195 -0.03071 Kinetic 9856.16121 9845.74345 10199.03271 22.54022 0.96624 5.31946 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67614 -39.61693 -26.67970 0.02531 0.02054 -0.01706 ------------------------------------------------------------------------------------- Total -64.85845 -60.45867 7.93231 -1.01353 -3.58546 -2.13200 in kB -33.60037 -31.32104 4.10939 -0.52507 -1.85747 -1.10450 external pressure = -20.27 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.748E+00 0.234E+00 0.287E+04 0.735E+00 -.200E+00 -.287E+04 0.149E-01 -.371E-01 -.100E+01 0.149E-03 -.568E-04 0.270E-02 0.213E+00 -.139E+01 0.287E+04 -.203E+00 0.138E+01 -.287E+04 -.985E-02 0.504E-02 -.100E+01 0.428E-03 0.990E-04 0.254E-02 -.102E+00 -.709E+00 0.287E+04 0.116E+00 0.723E+00 -.287E+04 -.159E-01 -.146E-01 -.104E+01 0.359E-03 -.270E-03 0.251E-02 0.705E+00 -.227E+01 0.287E+04 -.703E+00 0.227E+01 -.287E+04 -.303E-02 0.467E-03 -.104E+01 0.158E-03 0.199E-03 0.240E-02 0.424E+00 0.186E+01 0.287E+04 -.433E+00 -.184E+01 -.287E+04 0.152E-01 -.196E-01 -.104E+01 -.264E-04 0.123E-03 0.273E-02 0.252E-01 0.725E+00 0.287E+04 -.223E-01 -.728E+00 -.286E+04 -.148E-02 -.963E-03 -.109E+01 -.119E-03 0.385E-03 0.272E-02 -.101E+01 0.238E+01 0.287E+04 0.101E+01 -.235E+01 -.287E+04 0.461E-02 -.317E-01 -.106E+01 0.821E-04 -.346E-04 0.284E-02 0.109E+01 0.269E+00 0.287E+04 -.108E+01 -.278E+00 -.287E+04 -.594E-02 0.980E-02 -.107E+01 0.248E-03 0.295E-03 0.260E-02 -.108E+00 -.209E+01 0.287E+04 0.101E+00 0.209E+01 -.286E+04 0.115E-01 -.214E-02 -.103E+01 -.414E-03 0.181E-03 0.260E-02 0.783E-01 -.610E+00 0.287E+04 -.101E+00 0.639E+00 -.287E+04 0.260E-01 -.313E-01 -.101E+01 -.349E-03 -.162E-03 0.260E-02 -.104E+01 -.122E+01 0.287E+04 0.102E+01 0.121E+01 -.287E+04 0.203E-01 0.648E-02 -.993E+00 -.172E-03 0.702E-04 0.276E-02 0.598E+00 -.117E+01 0.288E+04 -.602E+00 0.120E+01 -.288E+04 0.573E-02 -.311E-01 -.103E+01 -.158E-03 -.398E-03 0.243E-02 -.108E+01 0.103E+01 0.287E+04 0.108E+01 -.105E+01 -.287E+04 -.179E-02 0.189E-01 -.106E+01 -.217E-03 0.114E-03 0.291E-02 -.379E+00 0.176E+01 0.287E+04 0.388E+00 -.175E+01 -.287E+04 -.110E-01 -.165E-01 -.103E+01 -.187E-04 -.359E-03 0.276E-02 -.126E+00 0.955E+00 0.287E+04 0.130E+00 -.968E+00 -.287E+04 -.326E-02 0.112E-01 -.989E+00 0.880E-04 0.360E-04 0.281E-02 0.105E+01 0.124E+01 0.287E+04 -.106E+01 -.123E+01 -.287E+04 0.549E-02 -.103E-01 -.102E+01 -.368E-04 -.216E-03 0.266E-02 0.230E+00 -.219E+01 0.106E+04 -.236E+00 0.220E+01 -.106E+04 0.101E-01 -.144E-01 -.374E+00 -.172E-03 -.188E-06 0.853E-02 -.242E+01 0.481E+00 0.107E+04 0.242E+01 -.447E+00 -.107E+04 -.625E-02 -.344E-01 -.423E+00 -.347E-04 -.139E-03 0.868E-02 -.276E+01 -.323E+01 0.107E+04 0.278E+01 0.325E+01 -.107E+04 -.132E-01 -.202E-01 -.386E+00 0.478E-03 -.201E-03 0.859E-02 0.377E+01 0.977E+00 0.107E+04 -.376E+01 -.943E+00 -.107E+04 -.492E-02 -.347E-01 -.332E+00 -.179E-03 -.187E-03 0.861E-02 -.601E-01 0.108E+01 0.106E+04 0.651E-01 -.109E+01 -.106E+04 -.374E-02 0.116E-01 -.388E+00 0.333E-03 0.234E-03 0.861E-02 0.364E+01 0.459E+01 0.106E+04 -.355E+01 -.457E+01 -.106E+04 -.900E-01 -.222E-01 -.463E+00 0.281E-03 0.105E-03 0.869E-02 0.181E+00 -.239E+01 0.106E+04 -.155E+00 0.241E+01 -.106E+04 -.289E-01 -.164E-01 -.358E+00 0.369E-03 0.350E-03 0.866E-02 0.461E+00 0.255E+01 0.106E+04 -.395E+00 -.253E+01 -.106E+04 -.670E-01 -.127E-01 -.457E+00 -.120E-03 0.391E-03 0.875E-02 -.361E+01 0.392E+00 0.108E+04 0.359E+01 -.356E+00 -.108E+04 0.139E-01 -.370E-01 -.378E+00 0.208E-03 -.585E-03 0.883E-02 -.442E+00 -.592E+01 0.107E+04 0.436E+00 0.590E+01 -.107E+04 0.924E-02 0.196E-01 -.357E+00 0.120E-03 -.286E-03 0.878E-02 0.221E+01 0.845E+00 0.108E+04 -.222E+01 -.844E+00 -.108E+04 0.120E-01 0.519E-02 -.317E+00 0.458E-05 -.616E-03 0.876E-02 0.280E+01 -.493E+01 0.107E+04 -.281E+01 0.491E+01 -.107E+04 0.154E-01 0.173E-01 -.354E+00 -.424E-03 -.932E-04 0.873E-02 -.315E+01 0.404E+01 0.106E+04 0.312E+01 -.405E+01 -.106E+04 0.294E-01 0.816E-02 -.405E+00 -.256E-03 0.212E-03 0.892E-02 -.389E-01 0.637E+00 0.106E+04 0.117E-01 -.656E+00 -.106E+04 0.316E-01 0.184E-01 -.421E+00 -.355E-03 0.403E-03 0.878E-02 -.379E+00 0.601E+01 0.106E+04 0.344E+00 -.602E+01 -.106E+04 0.419E-01 0.176E-01 -.403E+00 0.938E-04 -.856E-04 0.887E-02 -.610E-01 -.295E+01 0.105E+04 0.573E-01 0.288E+01 -.105E+04 0.457E-02 0.813E-01 -.491E+00 -.345E-03 0.506E-03 0.887E-02 0.106E+02 0.179E+02 -.751E+03 -.106E+02 -.179E+02 0.751E+03 -.601E-01 -.606E-02 0.230E+00 0.260E-03 -.156E-03 0.888E-02 0.152E+02 -.560E+01 -.736E+03 -.153E+02 0.559E+01 0.736E+03 0.226E-01 0.142E-01 0.369E+00 0.176E-05 -.357E-03 0.900E-02 0.968E+01 0.943E+01 -.773E+03 -.969E+01 -.943E+01 0.773E+03 0.108E-01 0.176E-02 0.354E+00 0.535E-04 0.234E-04 0.888E-02 0.184E+01 -.419E+01 -.768E+03 -.187E+01 0.417E+01 0.768E+03 0.329E-01 0.284E-01 0.410E+00 -.148E-03 -.212E-03 0.873E-02 0.229E+01 0.144E+02 -.782E+03 -.228E+01 -.144E+02 0.781E+03 -.563E-02 0.262E-01 0.371E+00 0.100E-03 0.383E-03 0.875E-02 -.428E+01 -.566E+01 -.784E+03 0.428E+01 0.567E+01 0.784E+03 0.287E-02 0.394E-02 0.404E+00 0.144E-03 0.943E-04 0.880E-02 0.269E+01 0.616E+01 -.785E+03 -.269E+01 -.619E+01 0.785E+03 0.677E-02 0.296E-01 0.385E+00 0.313E-03 0.305E-03 0.893E-02 0.688E+01 -.609E+01 -.776E+03 -.686E+01 0.616E+01 0.776E+03 -.148E-01 -.640E-01 0.413E+00 -.172E-03 0.242E-03 0.886E-02 -.163E+02 -.860E+01 -.744E+03 0.163E+02 0.858E+01 0.744E+03 -.590E-02 0.207E-01 0.350E+00 0.619E-04 -.463E-03 0.887E-02 -.851E+01 0.154E+02 -.741E+03 0.858E+01 -.154E+02 0.741E+03 -.832E-01 0.231E-01 0.380E+00 -.281E-04 -.173E-03 0.886E-02 -.134E+01 -.951E+01 -.716E+03 0.136E+01 0.952E+01 0.716E+03 -.204E-01 -.919E-02 0.284E+00 0.828E-04 -.599E-03 0.913E-02 -.104E+02 0.610E+01 -.770E+03 0.104E+02 -.621E+01 0.769E+03 -.236E-01 0.116E+00 0.445E+00 -.286E-03 0.188E-04 0.885E-02 -.656E+01 -.158E+02 -.755E+03 0.655E+01 0.160E+02 0.755E+03 0.153E-01 -.132E+00 0.514E+00 0.175E-03 -.239E-04 0.918E-02 -.162E+01 -.142E+01 -.789E+03 0.161E+01 0.142E+01 0.789E+03 0.117E-01 0.101E-02 0.355E+00 -.135E-03 0.370E-03 0.913E-02 0.408E+01 -.188E+02 -.769E+03 -.409E+01 0.188E+02 0.769E+03 0.132E-01 0.274E-01 0.301E+00 -.145E-03 0.911E-04 0.922E-02 -.330E+01 0.676E+01 -.785E+03 0.331E+01 -.676E+01 0.785E+03 -.155E-01 0.612E-02 0.375E+00 -.277E-03 0.467E-03 0.893E-02 0.187E+02 0.603E+02 -.241E+04 -.191E+02 -.610E+02 0.241E+04 0.361E+00 0.722E+00 0.222E+01 0.685E-04 -.245E-03 0.279E-02 0.256E+02 0.604E+02 -.261E+04 -.256E+02 -.606E+02 0.261E+04 0.199E-01 0.235E+00 0.897E+00 0.116E-03 0.105E-03 0.283E-02 0.683E+02 0.546E+02 -.251E+04 -.688E+02 -.554E+02 0.251E+04 0.544E+00 0.766E+00 0.225E+01 0.123E-03 -.185E-03 0.295E-02 -.128E+02 0.684E+02 -.258E+04 0.128E+02 -.685E+02 0.258E+04 -.324E-01 0.946E-01 0.784E+00 0.122E-04 0.154E-03 0.273E-02 0.228E+02 -.820E+02 -.246E+04 -.225E+02 0.828E+02 0.246E+04 -.304E+00 -.779E+00 0.189E+01 0.485E-04 -.118E-03 0.318E-02 0.103E+02 -.234E+02 -.263E+04 -.104E+02 0.235E+02 0.263E+04 0.618E-01 -.459E-01 0.817E+00 0.120E-04 0.281E-03 0.310E-02 0.499E+02 -.294E+02 -.257E+04 -.502E+02 0.297E+02 0.257E+04 0.347E+00 -.229E+00 0.113E+01 -.101E-04 -.390E-04 0.320E-02 0.782E+01 0.762E+01 -.264E+04 -.783E+01 -.760E+01 0.264E+04 0.175E-01 -.887E-02 0.908E+00 -.886E-05 0.247E-03 0.305E-02 0.126E+02 0.192E+02 -.264E+04 -.126E+02 -.193E+02 0.264E+04 0.499E-01 0.122E+00 0.908E+00 -.144E-04 0.470E-04 0.307E-02 -.116E+00 0.119E+02 -.262E+04 0.465E-01 -.120E+02 0.262E+04 0.750E-01 0.206E-01 0.935E+00 -.106E-03 -.196E-03 0.295E-02 -.260E+02 0.203E+02 -.263E+04 0.260E+02 -.204E+02 0.263E+04 0.167E-01 0.614E-01 0.866E+00 -.114E-03 0.766E-04 0.296E-02 -.818E+02 0.239E+02 -.251E+04 0.822E+02 -.241E+02 0.251E+04 -.367E+00 0.174E+00 0.808E+00 -.894E-04 -.242E-03 0.283E-02 -.115E+02 -.205E+02 -.264E+04 0.116E+02 0.206E+02 0.264E+04 -.456E-01 -.563E-01 0.878E+00 0.554E-04 0.161E-03 0.319E-02 -.434E+02 -.882E+02 -.247E+04 0.437E+02 0.887E+02 0.247E+04 -.317E+00 -.295E+00 0.216E+00 0.165E-04 -.182E-03 0.327E-02 -.630E+01 -.487E+02 -.262E+04 0.635E+01 0.489E+02 0.262E+04 -.383E-01 -.105E+00 0.851E+00 -.582E-04 0.195E-03 0.325E-02 -.345E+02 -.301E+02 -.261E+04 0.345E+02 0.302E+02 0.261E+04 -.258E-01 -.357E-01 0.870E+00 -.540E-04 -.803E-04 0.305E-02 -.527E+02 0.829E+02 -.284E+03 0.609E+02 -.965E+02 0.285E+03 -.525E+01 0.974E+01 -.123E+01 -.106E-04 0.247E-04 -.295E-03 -.482E+02 -.762E+02 -.262E+03 0.547E+02 0.865E+02 0.253E+03 -.418E+01 -.751E+01 0.579E+01 -.852E-05 -.135E-04 -.221E-03 -.413E+02 0.284E+02 -.311E+03 0.496E+02 -.317E+02 0.313E+03 -.770E+01 0.322E+01 -.213E+01 -.358E-04 0.145E-04 -.285E-03 0.175E+02 -.954E+02 -.323E+03 -.176E+02 0.104E+03 0.326E+03 0.344E-01 -.833E+01 -.189E+01 -.180E-04 -.103E-04 -.265E-03 -.146E+02 -.679E+02 -.174E+04 -.254E+02 0.773E+02 0.176E+04 0.344E+02 -.776E+01 -.207E+02 -.441E-05 0.184E-04 -.174E-02 0.170E+03 0.271E+01 -.182E+04 -.206E+03 -.276E+02 0.180E+04 0.349E+02 0.246E+02 0.151E+02 -.131E-03 0.488E-04 -.159E-02 -.260E+03 0.184E+03 -.155E+04 0.298E+03 -.207E+03 0.153E+04 -.375E+02 0.214E+02 0.251E+02 0.809E-05 0.162E-04 -.185E-02 0.218E+03 -.109E+03 -.159E+04 -.256E+03 0.130E+03 0.159E+04 0.400E+02 -.225E+02 0.870E+01 -.215E-04 0.519E-04 -.190E-02 -.398E+02 0.297E+02 -.171E+04 0.422E+02 -.301E+02 0.172E+04 -.440E+01 0.164E+01 -.924E+01 0.484E-05 0.243E-04 -.184E-02 ----------------------------------------------------------------------------------------------- -.506E+02 -.151E+02 -.202E+02 -.227E-12 -.142E-12 -.909E-11 0.506E+02 0.151E+02 0.199E+02 -.218E-03 0.176E-03 0.364E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00268 6.36662 0.01917 0.002616 -0.002553 -0.005892 9.61909 8.76662 0.01482 0.000655 -0.002125 0.002397 8.23312 6.36704 0.01790 -0.001852 -0.001461 -0.017699 6.84496 8.76748 0.02375 -0.000593 -0.002600 -0.010449 12.38792 3.96475 0.02040 0.005648 -0.001900 -0.006619 11.00458 1.56256 0.02948 0.001284 -0.002972 -0.000759 9.61874 3.96451 0.02125 -0.000121 -0.003248 -0.014195 2.69012 1.56589 0.02248 0.000346 0.000760 0.006813 15.16020 8.76663 0.02814 0.003661 -0.002373 -0.005772 13.77217 6.36769 0.01570 0.003037 -0.002213 -0.004113 12.38786 8.76565 0.02139 0.003102 -0.002757 0.003295 5.45899 6.36685 0.01434 0.001554 -0.002389 -0.008214 8.23139 1.56201 0.02571 0.000973 -0.000625 -0.003115 6.84723 3.96343 0.01837 -0.002317 -0.000081 -0.013073 5.46036 1.56348 0.02676 0.001381 -0.002191 -0.003122 4.07379 3.96378 0.01766 0.001464 0.002153 -0.009825 12.38874 7.16174 2.31757 0.003695 -0.002298 -0.007963 11.00565 4.75863 2.31537 0.002256 -0.000094 -0.021275 9.61998 7.16481 2.31280 0.001386 -0.003996 -0.015197 13.77521 4.76103 2.30852 0.004826 -0.000277 -0.002266 11.00488 9.56116 2.32255 0.001594 0.003901 -0.006681 4.08093 2.36394 2.32407 0.001775 0.004887 -0.004979 8.23632 9.56723 2.31311 -0.002610 -0.001039 -0.007526 12.39570 2.35974 2.32247 -0.000950 0.010364 0.002288 8.23365 4.76046 2.30833 -0.002681 -0.000657 -0.019735 6.84475 7.16249 2.30926 0.004045 -0.001853 -0.013501 5.46031 4.75962 2.30594 0.005479 0.005787 -0.013820 15.16040 7.16009 2.31375 0.000259 0.000698 -0.008999 9.62002 2.35670 2.31954 -0.003708 0.007195 -0.006278 13.77394 9.56142 2.32519 0.004037 -0.000457 -0.006422 6.84686 2.36027 2.32159 0.006073 0.006371 -0.011798 16.54824 9.55805 2.33079 0.000561 0.004156 -0.012198 5.46402 3.15607 4.57804 0.018513 0.010048 0.018187 4.07052 5.55495 4.55307 0.000403 0.005738 0.001866 2.68904 3.15498 4.57875 0.005309 0.005293 0.006669 12.38599 5.55242 4.56924 0.005657 0.001947 -0.011006 6.84628 0.75716 4.58666 0.003499 0.004268 -0.004664 11.00348 7.95909 4.58029 0.002908 0.006987 -0.012785 4.07505 0.76080 4.58312 0.001864 0.001291 -0.006181 13.77546 7.96372 4.57526 0.002791 0.001392 -0.004403 9.62525 5.55541 4.56099 -0.003547 0.003673 -0.021561 8.24131 3.15246 4.56656 -0.019812 0.004118 -0.015631 6.84952 5.55878 4.54870 0.002385 -0.005380 -0.018852 11.01013 3.14604 4.57482 0.005448 0.005562 -0.022448 8.23206 7.97675 4.55717 0.001630 0.004262 -0.022086 1.30347 0.75823 4.58586 0.000340 0.006340 -0.010624 5.46072 7.95809 4.58076 0.003096 0.009079 -0.028021 9.62032 0.75465 4.58842 -0.004215 0.009918 -0.009299 6.84689 3.94720 6.83749 -0.053139 -0.019661 -0.106205 5.45614 1.54504 6.88799 0.007656 0.009405 -0.009154 4.05364 3.95129 6.85282 0.013244 0.005154 -0.012060 8.23328 1.54989 6.88501 0.002988 0.001439 -0.025217 5.45982 6.36138 6.83133 0.001009 0.032535 -0.051155 15.15657 8.75680 6.89022 0.002509 0.005314 -0.011188 13.75792 6.36329 6.84337 0.004337 0.004032 0.000492 12.38685 8.75717 6.88689 0.002564 0.012352 -0.010887 2.68232 1.54878 6.88780 0.010167 0.007940 -0.016563 12.38233 3.95267 6.87838 0.005505 0.008096 -0.015414 11.00193 1.55051 6.89196 -0.000244 0.007051 -0.023742 9.63363 3.95041 6.85511 0.076758 -0.009966 -0.163881 9.61915 8.76173 6.88072 -0.003129 -0.007431 -0.016675 8.25071 6.38118 6.81361 0.039022 0.174232 -0.301320 6.84868 8.76106 6.88311 0.002336 -0.005994 -0.017653 11.00523 6.35804 6.87812 -0.016150 -0.004227 -0.025442 8.18415 3.96732 9.35443 2.996905 -3.941661 -0.129691 8.12479 5.37546 8.75580 2.282337 2.832921 -2.598832 5.55213 4.85438 9.53141 0.638445 -0.115735 0.213896 4.70139 6.13297 9.50706 -0.068441 0.491395 0.144902 7.73879 4.74044 9.27504 -5.620477 1.665147 1.574153 4.67945 5.19328 9.28675 -0.624594 -0.299591 -0.206850 8.68376 3.50497 10.99780 0.754016 -1.158324 -0.569286 6.42955 4.78083 11.45088 1.450784 -1.101532 0.121637 7.68848 4.10028 11.82875 -1.977553 1.326461 2.663667 ----------------------------------------------------------------------------------- total drift: 0.000108 -0.000362 0.002432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8473439055 eV energy without entropy= -453.8456647405 energy(sigma->0) = -453.84678418 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.192 7.833 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.199 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.274 7.198 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.199 7.836 49 0.365 0.217 7.214 7.796 50 0.374 0.213 7.207 7.794 51 0.365 0.212 7.209 7.786 52 0.375 0.214 7.205 7.795 53 0.368 0.216 7.213 7.797 54 0.375 0.214 7.205 7.793 55 0.377 0.216 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.217 7.215 7.808 61 0.376 0.216 7.201 7.794 62 0.384 0.224 7.225 7.833 63 0.375 0.215 7.204 7.793 64 0.376 0.216 7.203 7.794 65 1.281 0.827 0.455 2.562 66 1.277 0.819 0.429 2.525 67 1.178 0.668 0.364 2.210 68 1.192 0.647 0.362 2.202 69 0.146 0.662 0.000 0.808 70 0.147 0.641 0.000 0.789 71 0.155 0.627 0.000 0.783 72 0.156 0.618 0.000 0.774 73 0.524 0.690 0.114 1.329 -------------------------------------------------- tot 29.75 21.82 462.60 514.16 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 -0.000 0.000 3 0.000 0.000 -0.000 0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 -0.000 0.000 14 0.000 0.000 -0.000 0.000 15 0.000 0.000 -0.000 0.000 16 0.000 0.000 -0.000 0.000 17 0.000 0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 0.000 0.000 0.000 22 0.000 -0.000 -0.000 -0.000 23 0.000 -0.000 -0.000 0.000 24 0.000 -0.000 -0.000 -0.000 25 0.000 -0.000 -0.000 -0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 -0.000 -0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 -0.000 -0.000 32 0.000 -0.000 -0.000 -0.000 33 0.000 -0.000 -0.000 -0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 -0.000 -0.000 43 0.000 -0.000 -0.000 -0.000 44 0.000 -0.000 -0.000 -0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 -0.000 -0.000 49 0.000 -0.000 -0.000 -0.000 50 -0.000 -0.000 0.000 0.000 51 0.000 -0.000 -0.000 -0.000 52 -0.000 -0.000 -0.000 -0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 -0.000 -0.000 60 -0.000 -0.000 -0.000 -0.000 61 -0.000 0.000 0.000 0.000 62 -0.000 -0.000 -0.000 -0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5906.015 User time (sec): 5558.092 System time (sec): 347.922 Elapsed time (sec): 5911.866 Maximum memory used (kb): 207352. Average memory used (kb): N/A Minor page faults: 603961 Major page faults: 5 Voluntary context switches: 3809