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 2024.09.30 04:16:23 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 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80 17 2.80 2 0.411 0.913 0.000- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80 21 2.81 3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 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 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80 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 2.80 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 5 2.77 2 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 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 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 28 2.80 27 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 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77 20 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 25 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78 18 2.78 1 2.79 2 2.80 3 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78 26 2.78 8 2.79 2 2.80 4 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77 32 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 17 2.77 48 2.77 31 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 2.75 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.77 42 2.77 43 2.77 37 2.77 31 2.77 34 2.77 39 2.77 35 2.78 27 2.79 51 2.80 50 2.81 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 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.77 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.78 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 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 38 2.77 30 2.77 39 2.77 42 2.77 21 2.77 48 2.77 31 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 17 2.77 37 2.77 28 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78 44 2.78 60 2.79 45 2.79 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.75 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78 43 2.78 49 2.79 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78 45 2.78 53 2.79 62 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77 42 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 68 2.78 43 2.79 49 2.79 55 2.79 51 2.79 62 2.80 54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.22 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80 60 2.81 49 2.82 63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.82 65 0.537 0.410 0.319- 69 0.99 66 1.54 66 0.452 0.561 0.302- 69 1.01 65 1.54 62 2.22 49 2.72 67 0.250 0.505 0.327- 70 0.98 68 1.54 68 0.104 0.635 0.326- 70 0.98 67 1.54 53 2.78 69 0.439 0.483 0.314- 65 0.99 66 1.01 70 0.152 0.534 0.322- 68 0.98 67 0.98 71 0.597 0.380 0.384- 72 0.339 0.510 0.398- 73 0.478 0.406 0.412- 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660970810 0.663066300 0.000590570 0.411132370 0.913027650 0.000466220 0.411063590 0.663112700 0.000439080 0.160862110 0.913139970 0.000659260 0.911074760 0.412865310 0.000625080 0.911318300 0.162700330 0.000941740 0.661227390 0.412836120 0.000583150 0.161162520 0.163155840 0.000781680 0.910962050 0.913022680 0.000824860 0.910694270 0.663151510 0.000487400 0.661012640 0.912860580 0.000715700 0.160863650 0.663093640 0.000367300 0.661203370 0.162618140 0.000816070 0.411217640 0.412766110 0.000491010 0.411145020 0.162813990 0.000942990 0.161087530 0.412827030 0.000588480 0.744593380 0.745919570 0.079744310 0.745005630 0.495717540 0.079524060 0.494649580 0.746311650 0.079473000 0.994735510 0.495940720 0.079496110 0.494759160 0.995925510 0.079906160 0.245116420 0.246514340 0.080133370 0.244642110 0.996696340 0.079529120 0.995326950 0.246038070 0.079934950 0.494802950 0.495865920 0.079260620 0.244502500 0.746079120 0.079279830 0.244762100 0.495844830 0.079323800 0.994568840 0.745810480 0.079513400 0.744920790 0.245657150 0.079725560 0.744511230 0.995918640 0.079962020 0.494635670 0.246054660 0.079867380 0.994815820 0.995806650 0.080050550 0.328771780 0.329369040 0.157913120 0.077941340 0.578836500 0.156742450 0.078647730 0.328996540 0.157785330 0.828174160 0.578504020 0.157219850 0.578064350 0.079096640 0.157835870 0.578017240 0.829283130 0.157547720 0.327995310 0.079542820 0.157730340 0.827898290 0.829606690 0.157408430 0.578878720 0.578939250 0.156751440 0.578853570 0.328632070 0.157025750 0.328543840 0.579221530 0.156362860 0.829484700 0.327889180 0.157212560 0.327054100 0.831109080 0.156627750 0.078139910 0.079404170 0.157750980 0.077940350 0.829522370 0.157260380 0.828301810 0.079035540 0.157785620 0.411599590 0.412005390 0.235434650 0.411696210 0.161200800 0.237092670 0.159637080 0.412764360 0.236303460 0.662034970 0.161728400 0.236796930 0.160783790 0.664045650 0.234573980 0.911125240 0.912467040 0.236989240 0.909702310 0.663229760 0.235614950 0.661261820 0.912482100 0.236959040 0.161405860 0.161808890 0.237049430 0.911153460 0.412139050 0.236643940 0.911680670 0.161886960 0.237031210 0.664030010 0.411865390 0.235270340 0.411363160 0.912905430 0.236685820 0.411915720 0.666130470 0.234085770 0.161512060 0.912865040 0.236680650 0.661591280 0.662560990 0.236557220 0.536801320 0.410189290 0.319468180 0.452285210 0.560656140 0.301840900 0.250472400 0.505107710 0.327044040 0.103995740 0.635294280 0.325902730 0.438680090 0.483057910 0.313913970 0.151868790 0.533980330 0.321984940 0.596972310 0.379984130 0.384370930 0.338829730 0.510172820 0.397689160 0.477711430 0.405643460 0.411791970 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66097081 0.66306630 0.00059057 0.41113237 0.91302765 0.00046622 0.41106359 0.66311270 0.00043908 0.16086211 0.91313997 0.00065926 0.91107476 0.41286531 0.00062508 0.91131830 0.16270033 0.00094174 0.66122739 0.41283612 0.00058315 0.16116252 0.16315584 0.00078168 0.91096205 0.91302268 0.00082486 0.91069427 0.66315151 0.00048740 0.66101264 0.91286058 0.00071570 0.16086365 0.66309364 0.00036730 0.66120337 0.16261814 0.00081607 0.41121764 0.41276611 0.00049101 0.41114502 0.16281399 0.00094299 0.16108753 0.41282703 0.00058848 0.74459338 0.74591957 0.07974431 0.74500563 0.49571754 0.07952406 0.49464958 0.74631165 0.07947300 0.99473551 0.49594072 0.07949611 0.49475916 0.99592551 0.07990616 0.24511642 0.24651434 0.08013337 0.24464211 0.99669634 0.07952912 0.99532695 0.24603807 0.07993495 0.49480295 0.49586592 0.07926062 0.24450250 0.74607912 0.07927983 0.24476210 0.49584483 0.07932380 0.99456884 0.74581048 0.07951340 0.74492079 0.24565715 0.07972556 0.74451123 0.99591864 0.07996202 0.49463567 0.24605466 0.07986738 0.99481582 0.99580665 0.08005055 0.32877178 0.32936904 0.15791312 0.07794134 0.57883650 0.15674245 0.07864773 0.32899654 0.15778533 0.82817416 0.57850402 0.15721985 0.57806435 0.07909664 0.15783587 0.57801724 0.82928313 0.15754772 0.32799531 0.07954282 0.15773034 0.82789829 0.82960669 0.15740843 0.57887872 0.57893925 0.15675144 0.57885357 0.32863207 0.15702575 0.32854384 0.57922153 0.15636286 0.82948470 0.32788918 0.15721256 0.32705410 0.83110908 0.15662775 0.07813991 0.07940417 0.15775098 0.07794035 0.82952237 0.15726038 0.82830181 0.07903554 0.15778562 0.41159959 0.41200539 0.23543465 0.41169621 0.16120080 0.23709267 0.15963708 0.41276436 0.23630346 0.66203497 0.16172840 0.23679693 0.16078379 0.66404565 0.23457398 0.91112524 0.91246704 0.23698924 0.90970231 0.66322976 0.23561495 0.66126182 0.91248210 0.23695904 0.16140586 0.16180889 0.23704943 0.91115346 0.41213905 0.23664394 0.91168067 0.16188696 0.23703121 0.66403001 0.41186539 0.23527034 0.41136316 0.91290543 0.23668582 0.41191572 0.66613047 0.23408577 0.16151206 0.91286504 0.23668065 0.66159128 0.66256099 0.23655722 0.53680132 0.41018929 0.31946818 0.45228521 0.56065614 0.30184090 0.25047240 0.50510771 0.32704404 0.10399574 0.63529428 0.32590273 0.43868009 0.48305791 0.31391397 0.15186879 0.53398033 0.32198494 0.59697231 0.37998413 0.38437093 0.33882973 0.51017282 0.39768916 0.47771143 0.40564346 0.41179197 position of ions in cartesian coordinates (Angst): 11.00379116 6.36645528 0.01715748 9.61950564 8.76646831 0.01354482 8.23335222 6.36690079 0.01275633 6.84540714 8.76754675 0.01915309 12.38969193 3.96414134 0.01816008 11.00561515 1.56217316 0.02735982 9.61949752 3.96386107 0.01694191 2.69123874 1.56654675 0.02270969 15.16103936 8.76642059 0.02396417 13.77292234 6.36727343 0.01416015 12.38897686 8.76486418 0.02079281 5.45930506 6.36671779 0.01067095 8.23216052 1.56138401 0.02370880 6.84727653 3.96318887 0.01426502 5.46087449 1.56326447 0.02739613 4.07444692 3.96377380 0.01709676 12.39019907 7.16197398 2.31676452 11.00778737 4.75965005 2.31036573 9.62127083 7.16573855 2.30888231 13.77775456 4.76179292 2.30955371 11.00620752 9.56241514 2.32146665 4.08412079 2.36691643 2.32806765 8.23745806 9.56981629 2.31051273 12.39898912 2.36234351 2.32230307 8.23463802 4.76107473 2.30271216 6.84662636 7.16350590 2.30327026 5.46234341 4.76087223 2.30454769 15.16104705 7.16092655 2.31005603 9.62064966 2.35868609 2.31621979 13.77514545 9.56234917 2.32308952 6.84796734 2.36250280 2.32034000 16.54962640 9.56127390 2.32566153 5.47090016 3.16244886 4.58775697 4.07287858 5.55771978 4.55374618 2.69573510 3.15887229 4.58404436 12.38879113 5.55452746 4.56761580 6.84740938 0.75944928 4.58551267 11.00550787 7.96239224 4.57714121 4.07739252 0.76373329 4.58244677 13.77770751 7.96549891 4.57309450 9.62729040 5.55870634 4.55400736 8.23944640 3.15537282 4.56197673 6.85341763 5.56141666 4.54271817 11.01405029 3.14823993 4.56740401 8.23322690 7.97992417 4.55041387 1.30650230 0.76240204 4.58304641 5.46253202 7.96468931 4.56879329 9.62142817 0.75886262 4.58405278 6.84729416 3.95588479 6.83994437 5.45804284 1.54777537 6.88811385 4.05801852 3.96317207 6.86518539 8.23644816 1.55284114 6.87952189 5.46369708 6.37585855 6.81493983 15.15976847 8.76108559 6.88510895 13.76235836 6.36802475 6.84518252 12.38964141 8.76123019 6.88423157 2.68646988 1.55361396 6.88685762 12.38653848 3.95716813 6.87507716 11.00512383 1.55436356 6.88632828 9.64518869 3.95454058 6.83517076 9.62138687 8.76529481 6.87629387 8.25952856 6.39587602 6.80075615 6.85108901 8.76490700 6.87614367 11.00786909 6.36160353 6.87255773 8.22532566 3.93844744 9.28132107 8.12240942 5.38316039 8.76920608 5.57700124 4.84981011 9.50141807 4.67471193 6.09980122 9.46826027 7.54140897 4.63809815 9.11995788 4.64384686 5.12703163 9.35443902 8.72499458 3.64843149 11.16690248 6.58468823 4.89844295 11.55382918 7.54500242 3.89480049 11.96354982 -------------------------------------------------------------------------------------------------------- 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 4615 (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 : 8992 total energy-change (2. order) : 0.4223921E+04 (-0.2538331E+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] -14410.792304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531210 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403204.24469509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65918347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00126741 eigenvalues EBANDS = 2467.34485303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.92061097 eV energy without entropy = 4223.91934356 energy(sigma->0) = 4223.92018850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4328660E+04 (-0.3924789E+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] -14410.792304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531210 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403204.24469509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65918347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00207457 eigenvalues EBANDS = -1861.31634669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.73978158 eV energy without entropy = -104.74185616 energy(sigma->0) = -104.74047311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3224565E+03 (-0.3012700E+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] -14410.792304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531210 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403204.24469509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65918347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01065524 eigenvalues EBANDS = -2183.78140515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.19625938 eV energy without entropy = -427.20691461 energy(sigma->0) = -427.19981112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.8446573E+01 (-0.8347592E+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] -14410.792304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531210 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403204.24469509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65918347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01206232 eigenvalues EBANDS = -2192.22938553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.64283267 eV energy without entropy = -435.65489499 energy(sigma->0) = -435.64685344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.3054931E+00 (-0.3046767E+00) number of electron 674.0000009 magnetization 69.8751221 augmentation part 188.3427601 magnetization 53.5980244 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14410.792304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99733E+01 rms(broyden)= 0.99729E+01 rms(prec ) = 0.10049E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531210 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403204.24469509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65918347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01209120 eigenvalues EBANDS = -2192.53490746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.94832573 eV energy without entropy = -435.96041693 energy(sigma->0) = -435.95235613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4679140E+02 (-0.1115027E+02) number of electron 674.0000009 magnetization 67.1821534 augmentation part 199.3477863 magnetization 50.4000702 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.802673 electrons x Angstroem Tr[quadrupol] -14397.905392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018848 eV added-field ion interaction 11.551226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73179E+01 rms(broyden)= 0.73173E+01 rms(prec ) = 0.78510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 0.9004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.18465940 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402369.10133443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03864969 PAW double counting = 52093.02785950 -50384.99068424 entropy T*S EENTRO = 0.01219266 eigenvalues EBANDS = -2906.98102968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15692077 eV energy without entropy = -389.16911343 energy(sigma->0) = -389.16098499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.4178983E+03 (-0.4475889E+02) number of electron 674.0000008 magnetization 65.6634211 augmentation part 181.2525498 magnetization 46.9018011 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.509623 electrons x Angstroem Tr[quadrupol] -14404.356774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.239680 eV added-field ion interaction -346.168103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14939E+02 rms(broyden)= 0.14939E+02 rms(prec ) = 0.20220E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6024 1.0577 0.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1006.24449816 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403178.46326762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.32088946 PAW double counting = 55991.80357670 -54316.29315781 entropy T*S EENTRO = -0.00117388 eigenvalues EBANDS = -2116.31930857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -807.05517722 eV energy without entropy = -807.05400334 energy(sigma->0) = -807.05478593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10025 total energy-change (2. order) : 0.3085456E+03 (-0.1171576E+02) number of electron 674.0000010 magnetization 62.8161499 augmentation part 195.8568575 magnetization 50.7222684 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.442695 electrons x Angstroem Tr[quadrupol] -14412.405519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174557 eV added-field ion interaction 108.033229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91613E+01 rms(broyden)= 0.91610E+01 rms(prec ) = 0.10310E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6251 1.3929 0.3234 0.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1461.51095364 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402896.48139539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.22726536 PAW double counting = 57935.02322657 -56284.00490501 entropy T*S EENTRO = -0.01302253 eigenvalues EBANDS = -2520.42445248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.50956349 eV energy without entropy = -498.49654096 energy(sigma->0) = -498.50522265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.8046214E+02 (-0.6642911E+01) number of electron 674.0000009 magnetization 60.2967952 augmentation part 200.6527253 magnetization 49.2252377 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.224534 electrons x Angstroem Tr[quadrupol] -14389.383229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001475 eV added-field ion interaction -7.920704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57162E+01 rms(broyden)= 0.57161E+01 rms(prec ) = 0.75807E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.6880 0.6549 0.3767 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.73010209 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402264.04774964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80093865 PAW double counting = 60749.98116293 -59129.19639047 entropy T*S EENTRO = -0.02162524 eigenvalues EBANDS = -2930.94662877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.04742410 eV energy without entropy = -418.02579886 energy(sigma->0) = -418.04021569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) : 0.1677818E+02 (-0.4241335E+01) number of electron 674.0000009 magnetization 58.5241133 augmentation part 199.3519670 magnetization 43.7650917 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.806983 electrons x Angstroem Tr[quadrupol] -14420.051912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.230503 eV added-field ion interaction -99.019778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46904E+01 rms(broyden)= 0.46901E+01 rms(prec ) = 0.68473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6868 1.8188 0.5763 0.5763 0.3383 0.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1254.40199987 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403021.04650711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57924379 PAW double counting = 61253.75133957 -59625.53929185 entropy T*S EENTRO = 0.00032580 eigenvalues EBANDS = -2075.06912534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.26924893 eV energy without entropy = -401.26957472 energy(sigma->0) = -401.26935753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) : 0.1594367E+02 (-0.2496211E+01) number of electron 674.0000010 magnetization 56.9297035 augmentation part 199.3633032 magnetization 40.0253303 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.218235 electrons x Angstroem Tr[quadrupol] -14433.645176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043417 eV added-field ion interaction -57.513680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43188E+01 rms(broyden)= 0.43186E+01 rms(prec ) = 0.53439E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 2.0956 0.6859 0.4374 0.4374 0.1257 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.09518426 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403266.79186730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.00741500 PAW double counting = 61764.13675282 -60137.48109012 entropy T*S EENTRO = -0.02466493 eigenvalues EBANDS = -1856.92007591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.32557984 eV energy without entropy = -385.30091490 energy(sigma->0) = -385.31735819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.1176967E+02 (-0.7960130E+00) number of electron 674.0000010 magnetization 55.8015329 augmentation part 200.5132511 magnetization 39.2364004 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.408759 electrons x Angstroem Tr[quadrupol] -14425.865289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004888 eV added-field ion interaction -19.297774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28953E+01 rms(broyden)= 0.28946E+01 rms(prec ) = 0.36859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6375 2.0886 0.5532 0.5532 0.4375 0.4375 0.1250 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.34961954 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -403063.03451712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40390644 PAW double counting = 62417.78359887 -60799.62706223 entropy T*S EENTRO = 0.00308697 eigenvalues EBANDS = -2077.08731044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.55591163 eV energy without entropy = -373.55899860 energy(sigma->0) = -373.55694062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.2623205E+00 (-0.3618695E+00) number of electron 674.0000010 magnetization 55.1160582 augmentation part 200.8891992 magnetization 39.3289949 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.007231 electrons x Angstroem Tr[quadrupol] -14419.237936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.211935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22354E+01 rms(broyden)= 0.22353E+01 rms(prec ) = 0.28171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6015 2.0891 0.5014 0.5014 0.1252 0.4789 0.4789 0.4065 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86421485 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402913.14754987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03453966 PAW double counting = 62353.55291089 -60735.88591558 entropy T*S EENTRO = -0.00353052 eigenvalues EBANDS = -2243.88566786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.81823209 eV energy without entropy = -373.81470157 energy(sigma->0) = -373.81705525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) : 0.1074615E+01 (-0.1351923E+00) number of electron 674.0000010 magnetization 53.6410514 augmentation part 200.9675533 magnetization 37.9246178 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.104894 electrons x Angstroem Tr[quadrupol] -14416.062457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction 4.013244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14823E+01 rms(broyden)= 0.14823E+01 rms(prec ) = 0.17336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6233 2.0958 0.7337 0.7337 0.4993 0.4993 0.4755 0.1251 0.2487 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66520377 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402842.78697957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79594100 PAW double counting = 62333.84433727 -60716.18044461 entropy T*S EENTRO = -0.01521574 eigenvalues EBANDS = -2315.71922535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74361689 eV energy without entropy = -372.72840114 energy(sigma->0) = -372.73854497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.3865213E+01 (-0.1345544E+00) number of electron 674.0000010 magnetization 51.7871003 augmentation part 201.1246473 magnetization 36.1956546 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.306928 electrons x Angstroem Tr[quadrupol] -14410.067311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002756 eV added-field ion interaction 8.995753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11819E+01 rms(broyden)= 0.11819E+01 rms(prec ) = 0.12400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6341 2.0790 0.9514 0.9514 0.5394 0.5394 0.1251 0.3560 0.3366 0.2531 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.64527885 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402726.31590756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.30238910 PAW double counting = 62335.11636520 -60717.58228305 entropy T*S EENTRO = -0.00746872 eigenvalues EBANDS = -2437.41997044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.60883027 eV energy without entropy = -376.60136156 energy(sigma->0) = -376.60634070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.4981368E+01 (-0.1146432E+00) number of electron 674.0000010 magnetization 48.6996052 augmentation part 201.1436263 magnetization 33.2986369 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.501756 electrons x Angstroem Tr[quadrupol] -14407.095738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007365 eV added-field ion interaction 26.682333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11995E+01 rms(broyden)= 0.11995E+01 rms(prec ) = 0.13934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6641 1.9614 1.1961 1.1961 0.6235 0.6235 0.4039 0.4039 0.1251 0.3218 0.2581 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.32724936 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402664.26106072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.23061428 PAW double counting = 62306.87624623 -60688.36592025 entropy T*S EENTRO = -0.00780910 eigenvalues EBANDS = -2520.04228410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.59019796 eV energy without entropy = -381.58238886 energy(sigma->0) = -381.58759493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11476 total energy-change (2. order) :-0.6525640E+01 (-0.2408073E+00) number of electron 674.0000010 magnetization 46.3826550 augmentation part 200.7330019 magnetization 31.8869206 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.656012 electrons x Angstroem Tr[quadrupol] -14406.778033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012590 eV added-field ion interaction 44.671758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10371E+01 rms(broyden)= 0.10371E+01 rms(prec ) = 0.11385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6741 1.8375 1.8375 0.8613 0.6523 0.6523 0.6752 0.3798 0.3798 0.1251 0.2614 0.2365 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.31144923 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402668.11377267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.48787099 PAW double counting = 62233.37702326 -60612.10623022 entropy T*S EENTRO = -0.00112054 eigenvalues EBANDS = -2539.72382429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.11583790 eV energy without entropy = -388.11471736 energy(sigma->0) = -388.11546438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10667 total energy-change (2. order) :-0.3126329E+01 (-0.9893275E-01) number of electron 674.0000010 magnetization 44.6986580 augmentation part 200.5625615 magnetization 30.5933257 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.758575 electrons x Angstroem Tr[quadrupol] -14406.569194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016834 eV added-field ion interaction 51.655921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70047E+00 rms(broyden)= 0.70045E+00 rms(prec ) = 0.73744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6775 1.9689 1.9689 0.7965 0.7965 0.6536 0.6536 0.4142 0.4142 0.1251 0.3309 0.2476 0.2476 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.29136813 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402672.69210416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.39745941 PAW double counting = 62209.30706059 -60586.97106498 entropy T*S EENTRO = -0.00769986 eigenvalues EBANDS = -2544.21995250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.24216703 eV energy without entropy = -391.23446717 energy(sigma->0) = -391.23960041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) :-0.2664629E+01 (-0.3503649E-01) number of electron 674.0000010 magnetization 42.3077520 augmentation part 200.5528742 magnetization 28.6859744 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.766084 electrons x Angstroem Tr[quadrupol] -14406.034319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017169 eV added-field ion interaction 52.167200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68775E+00 rms(broyden)= 0.68775E+00 rms(prec ) = 0.76128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 2.0959 2.0959 0.7056 0.7056 0.7077 0.7077 0.6175 0.4458 0.4458 0.1251 0.3126 0.2573 0.2296 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.80231259 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402665.37965276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.30923026 PAW double counting = 62219.71470522 -60597.57312203 entropy T*S EENTRO = -0.01145349 eigenvalues EBANDS = -2552.42158244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.90679631 eV energy without entropy = -393.89534282 energy(sigma->0) = -393.90297848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.2987828E+01 (-0.6319041E-01) number of electron 674.0000010 magnetization 38.7020031 augmentation part 200.5248904 magnetization 25.9222706 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.733728 electrons x Angstroem Tr[quadrupol] -14405.960375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015750 eV added-field ion interaction 49.963899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71747E+00 rms(broyden)= 0.71746E+00 rms(prec ) = 0.82397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 2.2902 2.2902 1.0190 1.0190 0.7273 0.6298 0.6298 0.4102 0.4102 0.1251 0.3623 0.2662 0.1890 0.2450 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.60043137 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402669.11706969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.12674727 PAW double counting = 62211.03587939 -60588.94684266 entropy T*S EENTRO = -0.01289215 eigenvalues EBANDS = -2547.23364388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.89462401 eV energy without entropy = -396.88173186 energy(sigma->0) = -396.89032662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12140 total energy-change (2. order) :-0.3449569E+01 (-0.1157925E+00) number of electron 674.0000010 magnetization 34.0047216 augmentation part 200.4556341 magnetization 22.4641245 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.658546 electrons x Angstroem Tr[quadrupol] -14406.593094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012687 eV added-field ion interaction 40.914604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63831E+00 rms(broyden)= 0.63829E+00 rms(prec ) = 0.72535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7648 2.5931 2.5931 1.2067 1.2067 0.6314 0.6314 0.6428 0.5972 0.4028 0.4028 0.1251 0.3183 0.2513 0.2403 0.1892 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.55419837 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402693.26054005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.61232591 PAW double counting = 62160.52901194 -60538.02970089 entropy T*S EENTRO = -0.01807050 eigenvalues EBANDS = -2515.38418432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.34419320 eV energy without entropy = -400.32612269 energy(sigma->0) = -400.33816970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12635 total energy-change (2. order) :-0.3819363E+01 (-0.1636865E+00) number of electron 674.0000010 magnetization 28.2356336 augmentation part 200.2674381 magnetization 18.2841968 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.478013 electrons x Angstroem Tr[quadrupol] -14408.184177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006685 eV added-field ion interaction 21.141124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49208E+00 rms(broyden)= 0.49207E+00 rms(prec ) = 0.53854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 4.4334 2.3001 1.3520 1.3520 0.6413 0.6413 0.7204 0.7204 0.4133 0.4133 0.4006 0.1251 0.3010 0.2558 0.2344 0.1895 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.78672097 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402742.33721910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.77377084 PAW double counting = 62066.13166183 -60442.76272739 entropy T*S EENTRO = -0.01423946 eigenvalues EBANDS = -2448.39429020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.16355616 eV energy without entropy = -404.14931671 energy(sigma->0) = -404.15880968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13037 total energy-change (2. order) :-0.4391018E+01 (-0.2002350E+00) number of electron 674.0000010 magnetization 25.4763942 augmentation part 200.0385493 magnetization 17.7843426 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.138006 electrons x Angstroem Tr[quadrupol] -14411.127930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000557 eV added-field ion interaction 5.691827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60126E+00 rms(broyden)= 0.60124E+00 rms(prec ) = 0.69767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8741 5.0415 2.3507 1.4018 1.4018 0.6475 0.6475 0.7020 0.7020 0.4696 0.4117 0.4117 0.1251 0.3016 0.2640 0.2339 0.2339 0.1891 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34355109 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402806.89814274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39850089 PAW double counting = 61955.19317352 -60331.24856795 entropy T*S EENTRO = -0.02360061 eigenvalues EBANDS = -2369.97225438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.55457384 eV energy without entropy = -408.53097323 energy(sigma->0) = -408.54670697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.1342223E+01 (-0.4791267E-01) number of electron 674.0000010 magnetization 24.5562807 augmentation part 199.9427297 magnetization 18.1389422 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.073710 electrons x Angstroem Tr[quadrupol] -14413.094147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -2.820149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60654E+00 rms(broyden)= 0.60653E+00 rms(prec ) = 0.71997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8296 5.0496 2.3539 1.4036 1.4036 0.6478 0.6478 0.7002 0.7002 0.4706 0.4117 0.4117 0.1251 0.3011 0.2642 0.2333 0.2333 0.1891 0.1988 0.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83197304 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402844.55656239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37012156 PAW double counting = 61891.50644068 -60267.34973471 entropy T*S EENTRO = -0.02315739 eigenvalues EBANDS = -2324.32864427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89679713 eV energy without entropy = -409.87363975 energy(sigma->0) = -409.88907800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10624 total energy-change (2. order) :-0.2746584E+00 (-0.7749700E-02) number of electron 674.0000010 magnetization 24.5125491 augmentation part 199.9170294 magnetization 18.5369969 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.156556 electrons x Angstroem Tr[quadrupol] -14413.975851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000717 eV added-field ion interaction -5.522717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59230E+00 rms(broyden)= 0.59230E+00 rms(prec ) = 0.70302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8163 5.0279 2.3354 1.3911 1.3911 0.6467 0.6467 0.7121 0.7121 0.3953 0.4966 0.4112 0.4112 0.1251 0.3032 0.2792 0.2419 0.2419 0.1890 0.1996 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.12884741 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402859.43509641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17663348 PAW double counting = 61866.92262269 -60242.69584393 entropy T*S EENTRO = -0.02292667 eigenvalues EBANDS = -2306.89845844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17145554 eV energy without entropy = -410.14852887 energy(sigma->0) = -410.16381332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) : 0.7073535E-02 (-0.1197725E-02) number of electron 674.0000010 magnetization 24.4103820 augmentation part 199.9150951 magnetization 18.4603985 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.159989 electrons x Angstroem Tr[quadrupol] -14414.013219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction -5.643795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59112E+00 rms(broyden)= 0.59112E+00 rms(prec ) = 0.70171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7859 5.0660 2.3392 1.3916 1.3916 0.6456 0.6456 0.7157 0.7157 0.4856 0.4119 0.4119 0.2709 0.2709 0.1251 0.3057 0.2774 0.2464 0.2383 0.1891 0.1986 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.00773785 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402860.09607634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18735827 PAW double counting = 61865.86281818 -60241.63608550 entropy T*S EENTRO = -0.02290833 eigenvalues EBANDS = -2306.11999249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16438201 eV energy without entropy = -410.14147368 energy(sigma->0) = -410.15674590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10747 total energy-change (2. order) :-0.2171466E-01 (-0.2829108E-03) number of electron 674.0000010 magnetization 26.7381882 augmentation part 199.9147204 magnetization 20.8482509 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.164484 electrons x Angstroem Tr[quadrupol] -14414.081099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000791 eV added-field ion interaction -5.802371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59244E+00 rms(broyden)= 0.59244E+00 rms(prec ) = 0.70200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8660 5.3413 1.9863 2.2598 1.3654 1.3654 0.6585 0.6585 0.6500 0.6500 0.6430 0.4576 0.4576 0.4210 0.4210 0.1251 0.3073 0.2620 0.2491 0.2364 0.1893 0.1975 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.84911875 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402860.84060957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.16186468 PAW double counting = 61862.48874225 -60238.25972749 entropy T*S EENTRO = -0.02275008 eigenvalues EBANDS = -2305.21550155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18609667 eV energy without entropy = -410.16334659 energy(sigma->0) = -410.17851331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16128 total energy-change (2. order) : 0.7234403E+00 (-0.2049331E-01) number of electron 674.0000010 magnetization 30.2521213 augmentation part 199.9026133 magnetization 22.8464277 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.062738 electrons x Angstroem Tr[quadrupol] -14412.943077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -4.833725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52346E+00 rms(broyden)= 0.52345E+00 rms(prec ) = 0.61402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 5.6749 4.3881 2.1943 1.3328 1.3328 0.7907 0.7578 0.7578 0.6413 0.6413 0.4825 0.4825 0.4122 0.4122 0.1251 0.3254 0.3254 0.2647 0.2566 0.2355 0.1893 0.1974 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.81844175 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402857.22753277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96041242 PAW double counting = 61949.31742959 -60325.27967610 entropy T*S EENTRO = -0.02039994 eigenvalues EBANDS = -2309.68409764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46265634 eV energy without entropy = -409.44225640 energy(sigma->0) = -409.45585636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17205 total energy-change (2. order) : 0.1089559E+01 (-0.4026206E-01) number of electron 674.0000010 magnetization 31.3954003 augmentation part 199.9233789 magnetization 22.2135797 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.018589 electrons x Angstroem Tr[quadrupol] -14411.592043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.043964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58748E+00 rms(broyden)= 0.58747E+00 rms(prec ) = 0.70087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 5.6238 4.9355 2.2007 1.3307 1.3307 0.7670 0.7670 0.7582 0.6405 0.6405 0.4878 0.4878 0.4117 0.4117 0.1251 0.3246 0.3246 0.2671 0.2581 0.2352 0.1893 0.1974 0.1482 0.1149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60830757 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402847.70746009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.20467866 PAW double counting = 62048.52489220 -60424.80524439 entropy T*S EENTRO = -0.00836195 eigenvalues EBANDS = -2322.84267532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37309698 eV energy without entropy = -408.36473503 energy(sigma->0) = -408.37030966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13284 total energy-change (2. order) : 0.6436517E+00 (-0.3650650E-02) number of electron 674.0000010 magnetization 23.9771544 augmentation part 199.9207001 magnetization 14.4120048 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.014167 electrons x Angstroem Tr[quadrupol] -14411.187147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.626564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61244E+00 rms(broyden)= 0.61244E+00 rms(prec ) = 0.72979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 6.8803 2.1557 1.7679 1.7679 1.3839 1.3839 0.8967 0.7693 0.7693 0.6416 0.6416 0.4691 0.4691 0.4113 0.4113 0.3633 0.1251 0.3190 0.2670 0.2576 0.1893 0.1974 0.2340 0.2246 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02571118 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402844.96774357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.87481809 PAW double counting = 62071.17729171 -60447.49483249 entropy T*S EENTRO = -0.00982007 eigenvalues EBANDS = -2325.98763650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.72944530 eV energy without entropy = -407.71962523 energy(sigma->0) = -407.72617194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17579 total energy-change (2. order) :-0.2739387E+01 (-0.1357722E+00) number of electron 674.0000010 magnetization 20.2233325 augmentation part 199.7276209 magnetization 13.7405395 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.267464 electrons x Angstroem Tr[quadrupol] -14414.629964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002093 eV added-field ion interaction -11.031142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71458E+00 rms(broyden)= 0.71443E+00 rms(prec ) = 0.86474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 7.4304 2.0607 2.0607 2.1939 1.4010 1.4010 0.8804 0.7901 0.7901 0.6398 0.6398 0.4732 0.4732 0.4083 0.4083 0.3422 0.3422 0.1251 0.2680 0.2680 0.2374 0.2374 0.1893 0.1975 0.1521 0.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.61904648 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402881.63201220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30464283 PAW double counting = 61938.35788591 -60314.55971328 entropy T*S EENTRO = -0.02822102 eigenvalues EBANDS = -2279.18322699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.46883193 eV energy without entropy = -410.44061091 energy(sigma->0) = -410.45942493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16446 total energy-change (2. order) :-0.1220669E+01 (-0.4159458E-01) number of electron 674.0000010 magnetization 19.9552163 augmentation part 199.4929372 magnetization 14.4174217 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.393317 electrons x Angstroem Tr[quadrupol] -14416.405707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004526 eV added-field ion interaction -10.354228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81274E+00 rms(broyden)= 0.81221E+00 rms(prec ) = 0.97157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9209 7.6114 2.1943 2.0171 2.0171 1.4104 1.4104 0.8712 0.7983 0.7983 0.6396 0.6396 0.4776 0.4776 0.4077 0.4077 0.3504 0.3504 0.1165 0.1251 0.2829 0.2651 0.2437 0.2379 0.1893 0.1975 0.1775 0.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.29352740 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402889.79948833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32805795 PAW double counting = 61846.59612728 -60222.47559199 entropy T*S EENTRO = -0.01810715 eigenvalues EBANDS = -2272.26679198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68950048 eV energy without entropy = -411.67139333 energy(sigma->0) = -411.68346476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) : 0.9714690E-01 (-0.9172999E-03) number of electron 674.0000010 magnetization 20.3892745 augmentation part 199.4886747 magnetization 15.0200026 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.421423 electrons x Angstroem Tr[quadrupol] -14416.795350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005196 eV added-field ion interaction -7.322043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81748E+00 rms(broyden)= 0.81747E+00 rms(prec ) = 0.97779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 7.5047 2.0623 2.0623 2.1798 1.4002 1.4002 0.8874 0.7931 0.7931 0.6405 0.6405 0.4737 0.4737 0.4089 0.4089 0.2809 0.2809 0.3529 0.3529 0.1251 0.2866 0.2632 0.2470 0.2368 0.1975 0.1893 0.1820 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32504331 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402894.82670225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45063256 PAW double counting = 61841.93354354 -60217.82065626 entropy T*S EENTRO = -0.01872153 eigenvalues EBANDS = -2270.28825928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59235357 eV energy without entropy = -411.57363205 energy(sigma->0) = -411.58611307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) : 0.1859162E+00 (-0.4335953E-03) number of electron 674.0000010 magnetization 21.7293735 augmentation part 199.5039535 magnetization 16.1527413 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.384622 electrons x Angstroem Tr[quadrupol] -14416.302941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004328 eV added-field ion interaction -5.535078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82098E+00 rms(broyden)= 0.82098E+00 rms(prec ) = 0.99146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 7.5435 2.1777 2.0285 2.0285 1.4033 1.4033 0.8883 0.7902 0.7902 0.6405 0.6405 0.3031 0.4748 0.4748 0.4093 0.4093 0.3519 0.3519 0.2623 0.2623 0.1251 0.2865 0.2627 0.2475 0.2366 0.1975 0.1893 0.1827 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11287546 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402885.14055359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58935824 PAW double counting = 61853.32540888 -60229.26967133 entropy T*S EENTRO = -0.01783655 eigenvalues EBANDS = -2281.65878488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40643742 eV energy without entropy = -411.38860087 energy(sigma->0) = -411.40049191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14972 total energy-change (2. order) : 0.1818736E+00 (-0.7996112E-02) number of electron 674.0000010 magnetization 16.4568051 augmentation part 199.9429290 magnetization 11.0912541 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.191913 electrons x Angstroem Tr[quadrupol] -14413.965288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001077 eV added-field ion interaction -4.479590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65495E+00 rms(broyden)= 0.65378E+00 rms(prec ) = 0.77999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0035 9.2846 2.9738 2.9738 2.1774 1.3499 1.3499 0.8863 0.8863 0.6388 0.6388 0.6937 0.6937 0.5015 0.5015 0.4466 0.4062 0.4062 0.4059 0.4059 0.1251 0.3256 0.2959 0.2715 0.2579 0.2507 0.2362 0.1975 0.1893 0.1845 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17161385 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402839.95560216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83748144 PAW double counting = 61876.08620810 -60252.12403084 entropy T*S EENTRO = -0.01962516 eigenvalues EBANDS = -2327.87337543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22456386 eV energy without entropy = -411.20493869 energy(sigma->0) = -411.21802214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17783 total energy-change (2. order) :-0.1795538E+01 (-0.7891524E-01) number of electron 674.0000010 magnetization 13.7817710 augmentation part 200.0546890 magnetization 10.5500304 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.083572 electrons x Angstroem Tr[quadrupol] -14413.063218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 5.441540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65717E+00 rms(broyden)= 0.65709E+00 rms(prec ) = 0.68006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 9.8043 3.1786 3.1786 2.1373 1.3365 1.3365 0.8787 0.8787 0.7331 0.7331 0.6389 0.6389 0.5069 0.5069 0.4251 0.4251 0.3997 0.3997 0.4260 0.3574 0.1251 0.3214 0.2812 0.2634 0.2483 0.2365 0.1975 0.1893 0.1837 0.1487 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.09361720 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402770.81473511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30657787 PAW double counting = 61814.72505316 -60190.67888011 entropy T*S EENTRO = -0.01457287 eigenvalues EBANDS = -2407.28992853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.02010205 eV energy without entropy = -413.00552918 energy(sigma->0) = -413.01524443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15960 total energy-change (2. order) :-0.1227477E+01 (-0.8264923E-02) number of electron 674.0000010 magnetization 12.3441542 augmentation part 200.0608350 magnetization 10.0708576 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.084785 electrons x Angstroem Tr[quadrupol] -14413.661576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction 7.291322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60799E+00 rms(broyden)= 0.60798E+00 rms(prec ) = 0.62369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0095 10.0727 3.3920 3.3920 2.0923 1.3296 1.3296 0.8895 0.8895 0.7015 0.7015 0.6345 0.6345 0.5038 0.5038 0.4839 0.4839 0.4710 0.4108 0.4108 0.3517 0.3517 0.1251 0.2851 0.2668 0.2459 0.2378 0.1487 0.2021 0.1957 0.1897 0.1884 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.94339283 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402765.65234984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09300248 PAW double counting = 61807.24630544 -60183.30552469 entropy T*S EENTRO = -0.00395399 eigenvalues EBANDS = -2414.22121779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24757922 eV energy without entropy = -414.24362523 energy(sigma->0) = -414.24626123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14274 total energy-change (2. order) :-0.3445268E+00 (-0.2549763E-02) number of electron 674.0000010 magnetization 7.2069737 augmentation part 200.0889772 magnetization 5.2830746 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.131609 electrons x Angstroem Tr[quadrupol] -14413.383172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction 12.888736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59054E+00 rms(broyden)= 0.59054E+00 rms(prec ) = 0.61439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 12.3337 3.6956 3.6956 2.0456 1.3770 1.3770 0.8845 0.8845 0.8472 0.8472 0.5353 0.5353 0.6389 0.6389 0.6363 0.5309 0.5309 0.4075 0.4075 0.3907 0.3907 0.1251 0.3275 0.2853 0.2689 0.2514 0.2514 0.2358 0.1975 0.1893 0.1843 0.1487 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.54051052 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402746.58885575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79162481 PAW double counting = 61824.39132149 -60200.67776847 entropy T*S EENTRO = 0.00447263 eigenvalues EBANDS = -2438.70617754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59210598 eV energy without entropy = -414.59657860 energy(sigma->0) = -414.59359685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16993 total energy-change (2. order) :-0.4756161E+00 (-0.1950648E-01) number of electron 674.0000010 magnetization 4.4784609 augmentation part 200.2090672 magnetization 3.2884073 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.240923 electrons x Angstroem Tr[quadrupol] -14412.900116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction 23.594109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54688E+00 rms(broyden)= 0.54687E+00 rms(prec ) = 0.58226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 14.3454 3.6119 3.6119 2.0236 1.4532 1.4532 0.9590 0.9590 0.8376 0.8376 0.5457 0.5457 0.6378 0.6378 0.6455 0.6455 0.5521 0.4063 0.4063 0.4109 0.3976 0.3976 0.1251 0.3170 0.2858 0.2661 0.2453 0.2453 0.2351 0.1974 0.1893 0.1843 0.1487 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.24469251 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402690.72884929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39426407 PAW double counting = 61830.95473320 -60207.70816015 entropy T*S EENTRO = 0.00715997 eigenvalues EBANDS = -2504.88432869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06772205 eV energy without entropy = -415.07488202 energy(sigma->0) = -415.07010870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16120 total energy-change (2. order) :-0.5279014E-02 (-0.8722530E-02) number of electron 674.0000010 magnetization 4.1859773 augmentation part 200.2247244 magnetization 3.6357416 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.138754 electrons x Angstroem Tr[quadrupol] -14414.507433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction 12.760487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45718E+00 rms(broyden)= 0.45717E+00 rms(prec ) = 0.48805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 15.4480 3.5479 3.5479 1.9046 1.6110 1.6110 0.9967 0.9967 0.9085 0.9085 0.7261 0.7261 0.6388 0.6388 0.5463 0.5463 0.4677 0.4677 0.4040 0.4040 0.4128 0.4128 0.3865 0.1251 0.2997 0.2773 0.2658 0.2452 0.2452 0.2353 0.1974 0.1893 0.1844 0.1487 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.41220483 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402712.36148510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07186324 PAW double counting = 61805.08743584 -60182.10664721 entropy T*S EENTRO = 0.00211988 eigenvalues EBANDS = -2471.83125887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07300106 eV energy without entropy = -415.07512093 energy(sigma->0) = -415.07370768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16028 total energy-change (2. order) :-0.1970149E+00 (-0.1046174E-01) number of electron 674.0000010 magnetization 3.7125181 augmentation part 200.1850687 magnetization 3.2315906 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.056335 electrons x Angstroem Tr[quadrupol] -14416.228356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -5.012727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36077E+00 rms(broyden)= 0.36076E+00 rms(prec ) = 0.39132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2108 17.1342 3.5503 3.5503 1.7874 1.7874 1.7578 1.0331 1.0331 1.0473 1.0473 0.5459 0.5459 0.7257 0.7257 0.6392 0.6392 0.5788 0.4956 0.4956 0.4058 0.4058 0.3895 0.3895 0.1251 0.3241 0.2924 0.2649 0.2649 0.2349 0.2446 0.2446 0.1974 0.1893 0.1843 0.1487 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.63946118 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402758.98176572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56169326 PAW double counting = 61815.84781957 -60193.35605853 entropy T*S EENTRO = 0.00328138 eigenvalues EBANDS = -2406.63721345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27001597 eV energy without entropy = -415.27329736 energy(sigma->0) = -415.27110977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15329 total energy-change (2. order) :-0.3865201E+00 (-0.4602879E-02) number of electron 674.0000010 magnetization 2.6372823 augmentation part 200.1850127 magnetization 2.2520853 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.184110 electrons x Angstroem Tr[quadrupol] -14416.933384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000992 eV added-field ion interaction -16.382349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29985E+00 rms(broyden)= 0.29985E+00 rms(prec ) = 0.32036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 19.3179 3.5143 3.5143 1.9931 1.9931 1.6344 1.1743 1.1743 1.0366 1.0366 0.5452 0.5452 0.7551 0.7551 0.6383 0.6383 0.6255 0.5392 0.5392 0.4059 0.4059 0.3985 0.3985 0.3801 0.1251 0.3176 0.2858 0.2661 0.2492 0.2492 0.2376 0.2344 0.1974 0.1893 0.1844 0.1487 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26894035 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402776.03062763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99698620 PAW double counting = 61827.79118540 -60205.76408315 entropy T*S EENTRO = 0.00249133 eigenvalues EBANDS = -2377.57419496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65653612 eV energy without entropy = -415.65902745 energy(sigma->0) = -415.65736656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14740 total energy-change (2. order) :-0.3113230E+00 (-0.3080963E-02) number of electron 674.0000010 magnetization 2.3734832 augmentation part 200.2091884 magnetization 2.2087094 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.273712 electrons x Angstroem Tr[quadrupol] -14417.408074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002192 eV added-field ion interaction -23.538571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25759E+00 rms(broyden)= 0.25758E+00 rms(prec ) = 0.27795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 19.8560 3.5211 3.5211 2.1201 2.1201 1.5905 1.2112 1.2112 1.0266 1.0266 0.7740 0.7740 0.5450 0.5450 0.6381 0.6381 0.5964 0.5964 0.5191 0.5191 0.4054 0.4054 0.3884 0.3884 0.1251 0.3328 0.2971 0.2684 0.2684 0.2463 0.2405 0.2405 0.2341 0.1974 0.1893 0.1844 0.1487 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.11151880 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402778.20293829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51995561 PAW double counting = 61814.57260250 -60192.76977935 entropy T*S EENTRO = 0.00208337 eigenvalues EBANDS = -2367.85406810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96785912 eV energy without entropy = -415.96994249 energy(sigma->0) = -415.96855358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12862 total energy-change (2. order) :-0.1157464E+00 (-0.1272592E-02) number of electron 674.0000010 magnetization 1.9585380 augmentation part 200.2064612 magnetization 1.8351948 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.316778 electrons x Angstroem Tr[quadrupol] -14417.629925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002936 eV added-field ion interaction -26.297049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22934E+00 rms(broyden)= 0.22934E+00 rms(prec ) = 0.25253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 20.3430 3.4722 3.4722 2.2974 2.2974 1.5317 1.2220 1.2220 1.0136 1.0136 0.7914 0.7914 0.5449 0.5449 0.6383 0.6383 0.6926 0.6926 0.5056 0.5056 0.4047 0.4047 0.3935 0.3935 0.3573 0.1251 0.3123 0.2815 0.2646 0.2492 0.2492 0.2349 0.2415 0.1487 0.1975 0.1893 0.1844 0.1629 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.35229707 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402780.43388431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31504634 PAW double counting = 61813.43239659 -60191.72281014 entropy T*S EENTRO = 0.00129182 eigenvalues EBANDS = -2362.68070921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08360550 eV energy without entropy = -416.08489732 energy(sigma->0) = -416.08403611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12515 total energy-change (2. order) :-0.3664528E-01 (-0.1252154E-02) number of electron 674.0000010 magnetization 1.0741246 augmentation part 200.2053656 magnetization 1.0221439 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.363313 electrons x Angstroem Tr[quadrupol] -14417.891212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003862 eV added-field ion interaction -29.076097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19410E+00 rms(broyden)= 0.19410E+00 rms(prec ) = 0.21897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 21.1379 3.3982 3.3982 2.5132 2.5132 1.5033 1.2526 1.2526 1.0084 1.0084 0.5449 0.5449 0.8276 0.8276 0.7517 0.7517 0.6390 0.6390 0.5098 0.5098 0.4051 0.4051 0.4121 0.4121 0.4119 0.1251 0.3372 0.3005 0.2798 0.2691 0.2481 0.2481 0.2370 0.2335 0.1974 0.1893 0.1487 0.1844 0.1629 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.57232335 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402783.27049126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17017392 PAW double counting = 61813.49843549 -60191.90388434 entropy T*S EENTRO = 0.00156460 eigenvalues EBANDS = -2356.84113889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12025078 eV energy without entropy = -416.12181539 energy(sigma->0) = -416.12077232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12824 total energy-change (2. order) : 0.1452603E-01 (-0.1965936E-02) number of electron 674.0000010 magnetization 0.1343731 augmentation part 200.2117841 magnetization 0.2465722 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.424867 electrons x Angstroem Tr[quadrupol] -14418.190590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005281 eV added-field ion interaction -32.734659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15238E+00 rms(broyden)= 0.15238E+00 rms(prec ) = 0.17616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 21.7630 3.4054 3.4054 2.6418 2.6418 1.6253 1.3041 1.3041 1.0060 1.0060 0.9468 0.9468 0.5450 0.5450 0.7294 0.7294 0.6393 0.6393 0.5129 0.5129 0.5156 0.4058 0.4058 0.3994 0.3994 0.3819 0.1251 0.3181 0.2916 0.2719 0.2645 0.2466 0.2353 0.2406 0.2406 0.1974 0.1893 0.1844 0.1487 0.1630 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.91234139 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402784.58066708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01782074 PAW double counting = 61811.05423791 -60189.61289611 entropy T*S EENTRO = 0.00106919 eigenvalues EBANDS = -2351.55039715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10572476 eV energy without entropy = -416.10679395 energy(sigma->0) = -416.10608116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13292 total energy-change (2. order) :-0.6641171E-01 (-0.2409263E-02) number of electron 674.0000010 magnetization 0.2438258 augmentation part 200.2203281 magnetization 0.5068431 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.506606 electrons x Angstroem Tr[quadrupol] -14418.881464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007508 eV added-field ion interaction -25.428719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10927E+00 rms(broyden)= 0.10927E+00 rms(prec ) = 0.12198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 21.7119 3.4645 3.4645 2.6848 2.6848 1.7846 1.2873 1.2873 0.9984 0.9984 1.0047 1.0047 0.5450 0.5450 0.7402 0.7402 0.6390 0.6390 0.5342 0.5342 0.4918 0.4918 0.4055 0.4055 0.3893 0.3893 0.3588 0.1251 0.3165 0.2862 0.2669 0.2669 0.2455 0.2455 0.2368 0.2344 0.1974 0.1893 0.1844 0.1487 0.1630 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.21605417 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402782.38535398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75603128 PAW double counting = 61803.44677803 -60182.10783035 entropy T*S EENTRO = 0.00189998 eigenvalues EBANDS = -2360.75248195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17213647 eV energy without entropy = -416.17403645 energy(sigma->0) = -416.17276980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12539 total energy-change (2. order) :-0.1839452E+00 (-0.1464862E-02) number of electron 674.0000010 magnetization 0.7226592 augmentation part 200.2085764 magnetization 0.9213684 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.537138 electrons x Angstroem Tr[quadrupol] -14418.664051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008441 eV added-field ion interaction -31.769070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78911E-01 rms(broyden)= 0.78909E-01 rms(prec ) = 0.90770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 21.7670 3.5235 3.5235 3.3186 2.5857 1.7067 1.3068 1.3068 1.2922 0.9976 0.9976 0.9248 0.8086 0.8086 0.5450 0.5450 0.6386 0.6386 0.6698 0.6698 0.5216 0.5216 0.4053 0.4053 0.4022 0.4022 0.4005 0.1251 0.3372 0.3070 0.2845 0.2696 0.2620 0.2472 0.2354 0.2391 0.2391 0.1974 0.1893 0.1844 0.1487 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.87477078 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402784.42127298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46984354 PAW double counting = 61802.86292247 -60181.54291943 entropy T*S EENTRO = 0.00112038 eigenvalues EBANDS = -2352.25331272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35608163 eV energy without entropy = -416.35720201 energy(sigma->0) = -416.35645509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13885 total energy-change (2. order) :-0.1219078E+00 (-0.3131088E-02) number of electron 674.0000010 magnetization 0.7283112 augmentation part 200.1878796 magnetization 0.7582868 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.589847 electrons x Angstroem Tr[quadrupol] -14418.341924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010178 eV added-field ion interaction -36.646423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51376E-01 rms(broyden)= 0.51364E-01 rms(prec ) = 0.54566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 21.9291 3.7637 3.5209 3.5209 2.4169 1.5908 1.5908 1.3363 1.3363 0.9967 0.9967 0.9352 0.8578 0.8578 0.5450 0.5450 0.6390 0.6390 0.6902 0.6902 0.5226 0.5226 0.5119 0.4053 0.4053 0.3976 0.3976 0.3434 0.3434 0.1251 0.3060 0.2855 0.2633 0.2633 0.2479 0.2354 0.2388 0.2388 0.1974 0.1893 0.1487 0.1844 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.99568058 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402786.48507949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20519335 PAW double counting = 61810.44247443 -60189.22532528 entropy T*S EENTRO = -0.00022865 eigenvalues EBANDS = -2345.06347075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47798946 eV energy without entropy = -416.47776081 energy(sigma->0) = -416.47791325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.9418849E-01 (-0.4132294E-03) number of electron 674.0000010 magnetization 0.5136170 augmentation part 200.1901018 magnetization 0.5018338 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.593819 electrons x Angstroem Tr[quadrupol] -14418.030228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010316 eV added-field ion interaction -35.121491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57985E-01 rms(broyden)= 0.57981E-01 rms(prec ) = 0.69304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 21.6424 3.6061 3.6061 3.2491 2.4864 1.4731 1.4731 1.0182 1.0182 0.8665 0.8665 0.5252 0.5252 0.7680 0.7680 0.6533 0.5272 0.5272 0.4651 0.4651 0.4688 0.4688 0.3840 0.3670 0.1383 0.3189 0.3122 0.2963 0.2963 0.1546 0.1581 0.1643 0.1842 0.1903 0.1975 0.2626 0.2572 0.2432 0.2377 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.52047469 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402779.95103860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03772933 PAW double counting = 61811.14854367 -60189.97109694 entropy T*S EENTRO = -0.00030072 eigenvalues EBANDS = -2353.00925571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57217795 eV energy without entropy = -416.57187723 energy(sigma->0) = -416.57207771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11387 total energy-change (2. order) :-0.6067455E-01 (-0.4383347E-03) number of electron 674.0000010 magnetization 0.4372108 augmentation part 200.1938356 magnetization 0.4615031 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.582505 electrons x Angstroem Tr[quadrupol] -14418.026336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009927 eV added-field ion interaction -34.452353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34423E-01 rms(broyden)= 0.34421E-01 rms(prec ) = 0.36214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 22.0385 3.7309 3.7309 3.4759 2.6006 1.5747 1.5747 1.0701 1.0701 0.8581 0.8581 0.5241 0.5241 0.7652 0.7652 0.6391 0.5741 0.5741 0.5172 0.5172 0.4422 0.4422 0.4123 0.3707 0.3473 0.1347 0.3149 0.3026 0.2930 0.2930 0.1526 0.1593 0.1643 0.1842 0.1902 0.1975 0.2620 0.2572 0.2432 0.2377 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.19000200 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402781.95271168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03327464 PAW double counting = 61799.15803860 -60177.79425368 entropy T*S EENTRO = 0.00039878 eigenvalues EBANDS = -2351.92036751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63285251 eV energy without entropy = -416.63325128 energy(sigma->0) = -416.63298543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12664 total energy-change (2. order) :-0.9765850E-01 (-0.1102767E-02) number of electron 674.0000010 magnetization 0.4529125 augmentation part 199.9843221 magnetization 0.8984097 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.622664 electrons x Angstroem Tr[quadrupol] -14418.040031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011342 eV added-field ion interaction -34.969776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27644E+00 rms(broyden)= 0.27569E+00 rms(prec ) = 0.30723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 22.1302 3.7476 3.7476 3.4604 2.6352 1.6068 1.6068 1.0565 1.0565 0.8595 0.8595 0.5164 0.5164 0.7660 0.7660 0.6490 0.5835 0.5835 0.0097 0.5341 0.4950 0.4400 0.4400 0.4173 0.3666 0.3474 0.1341 0.3147 0.3004 0.2943 0.2943 0.1524 0.1598 0.1644 0.1842 0.1902 0.1975 0.2620 0.2567 0.2435 0.2377 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.67116355 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402786.08371786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88661637 PAW double counting = 61794.67668680 -60173.29194043 entropy T*S EENTRO = 0.00037858 eigenvalues EBANDS = -2347.24246437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73051100 eV energy without entropy = -416.73088959 energy(sigma->0) = -416.73063720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) : 0.1194725E+00 (-0.9986096E-04) number of electron 674.0000010 magnetization 0.7497285 augmentation part 200.0253616 magnetization 1.0852417 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.619338 electrons x Angstroem Tr[quadrupol] -14418.105428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011222 eV added-field ion interaction -32.935090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21996E+00 rms(broyden)= 0.21996E+00 rms(prec ) = 0.24568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 22.0239 3.6997 3.6997 3.5506 2.4794 1.6529 1.6529 1.0925 1.0925 0.8553 0.8553 0.5133 0.5133 0.7607 0.7607 0.6228 0.6228 0.6431 0.0388 0.5681 0.5681 0.5022 0.4381 0.4381 0.3844 0.3626 0.1345 0.3221 0.3221 0.1525 0.1598 0.1644 0.1843 0.1975 0.1902 0.2969 0.2969 0.2866 0.2619 0.2557 0.2394 0.2394 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.70596958 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402785.59655390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99682799 PAW double counting = 61794.78206521 -60173.39651317 entropy T*S EENTRO = -0.00038498 eigenvalues EBANDS = -2349.75521554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61103846 eV energy without entropy = -416.61065348 energy(sigma->0) = -416.61091013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11986 total energy-change (2. order) :-0.7475553E-01 (-0.2611460E-03) number of electron 674.0000010 magnetization 1.0337076 augmentation part 199.6806646 magnetization 1.2768947 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.629884 electrons x Angstroem Tr[quadrupol] -14418.064509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011607 eV added-field ion interaction -33.495901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51362E+00 rms(broyden)= 0.51308E+00 rms(prec ) = 0.60661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 21.9042 3.6781 3.6781 3.5290 2.3378 1.5639 1.5639 1.2067 1.2067 0.8451 0.8451 0.4578 0.4578 0.7622 0.7622 0.5980 0.5980 0.0450 0.6207 0.5918 0.5918 0.4515 0.4515 0.4901 0.4135 0.1128 0.3463 0.3463 0.1523 0.1612 0.1638 0.2945 0.2945 0.2997 0.2997 0.1847 0.1888 0.1975 0.2294 0.2362 0.2362 0.2744 0.2680 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.14477397 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402788.47159337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96896657 PAW double counting = 61799.65472844 -60178.25578457 entropy T*S EENTRO = 0.00424514 eigenvalues EBANDS = -2346.38389650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68579398 eV energy without entropy = -416.69003912 energy(sigma->0) = -416.68720903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11590 total energy-change (2. order) : 0.2001838E+00 (-0.3978180E-03) number of electron 674.0000010 magnetization 0.7930102 augmentation part 200.1765752 magnetization 0.6716966 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.592033 electrons x Angstroem Tr[quadrupol] -14417.718078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010254 eV added-field ion interaction -31.483078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51073E-01 rms(broyden)= 0.39756E-01 rms(prec ) = 0.42431E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0535 13.0160 3.5598 3.5598 3.1009 2.5040 1.8284 1.1604 1.1604 0.7787 0.7787 0.8387 0.4761 0.4761 0.6566 0.6566 0.6782 0.6782 0.0457 0.4427 0.4427 0.4763 0.4763 0.1342 0.3533 0.3533 0.3371 0.3211 0.3054 0.1534 0.1622 0.1624 0.1869 0.1869 0.2189 0.2685 0.2685 0.2357 0.2509 0.2509 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.15894918 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402780.54722833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13929755 PAW double counting = 61805.44042347 -60184.04911078 entropy T*S EENTRO = 0.00421203 eigenvalues EBANDS = -2356.28491965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48561020 eV energy without entropy = -416.48982222 energy(sigma->0) = -416.48701420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.2774430E+00 (-0.2478630E-03) number of electron 674.0000010 magnetization 0.8093331 augmentation part 200.1011148 magnetization 0.5654037 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.606188 electrons x Angstroem Tr[quadrupol] -14417.755673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010750 eV added-field ion interaction -30.427186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10042E+00 rms(broyden)= 0.10019E+00 rms(prec ) = 0.11186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 13.2521 3.9196 3.4952 3.4952 2.5763 1.8439 1.1280 1.1280 0.9724 0.8359 0.8359 0.8298 0.6964 0.6964 0.4614 0.4614 0.6054 0.0457 0.4263 0.4263 0.4816 0.4816 0.3874 0.3665 0.3665 0.1434 0.3209 0.3209 0.3095 0.1595 0.1637 0.1637 0.1867 0.1867 0.2194 0.2661 0.2661 0.2504 0.2504 0.2357 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.21434548 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402781.21420375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87164942 PAW double counting = 61807.05551440 -60185.64223915 entropy T*S EENTRO = 0.00117982 eigenvalues EBANDS = -2356.70206573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76305316 eV energy without entropy = -416.76423298 energy(sigma->0) = -416.76344643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11928 total energy-change (2. order) :-0.5521205E-01 (-0.1938002E-03) number of electron 674.0000010 magnetization 0.7337331 augmentation part 200.0455622 magnetization 0.3527036 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.618363 electrons x Angstroem Tr[quadrupol] -14416.381256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011186 eV added-field ion interaction -53.177724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16842E+00 rms(broyden)= 0.16830E+00 rms(prec ) = 0.19050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0932 13.6525 4.5891 3.5725 3.5725 2.5252 2.0653 1.2283 1.1364 1.1364 0.8441 0.8441 0.8197 0.4939 0.4939 0.6848 0.6848 0.0455 0.6030 0.4125 0.4125 0.5311 0.4819 0.4819 0.3675 0.3675 0.1356 0.3220 0.3093 0.3093 0.1540 0.1628 0.1619 0.1838 0.1838 0.1975 0.2116 0.2808 0.2623 0.2623 0.2476 0.2476 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.46337171 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402777.26335185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82267237 PAW double counting = 61811.37496706 -60189.95148495 entropy T*S EENTRO = -0.00027542 eigenvalues EBANDS = -2337.91693048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81826521 eV energy without entropy = -416.81798979 energy(sigma->0) = -416.81817340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.1278437E-01 (-0.1244169E-03) number of electron 674.0000010 magnetization 0.3836818 augmentation part 200.1691727 magnetization 0.2802373 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.607109 electrons x Angstroem Tr[quadrupol] -14415.586475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010783 eV added-field ion interaction -63.078206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34704E-01 rms(broyden)= 0.32952E-01 rms(prec ) = 0.34229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1299 14.6697 5.2479 3.6340 3.6340 2.5620 2.1155 1.4142 1.1252 1.1252 0.7925 0.7925 0.6677 0.6677 0.8523 0.6983 0.6362 0.6362 0.0457 0.5786 0.3508 0.3508 0.4799 0.4799 0.4313 0.1181 0.3630 0.1513 0.3300 0.3300 0.3188 0.3188 0.1620 0.1631 0.1919 0.1919 0.1967 0.2119 0.2703 0.2703 0.2609 0.2609 0.2359 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.56329252 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402771.22162059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81130341 PAW double counting = 61815.69848653 -60194.27897429 entropy T*S EENTRO = 0.00393901 eigenvalues EBANDS = -2334.06024250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83104958 eV energy without entropy = -416.83498858 energy(sigma->0) = -416.83236258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12168 total energy-change (2. order) :-0.1249563E+00 (-0.1926877E-03) number of electron 674.0000010 magnetization 0.1364901 augmentation part 200.1765717 magnetization 0.0846331 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.612416 electrons x Angstroem Tr[quadrupol] -14415.291913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010972 eV added-field ion interaction -65.456833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20560E-01 rms(broyden)= 0.20413E-01 rms(prec ) = 0.20876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 15.8249 5.3952 3.6525 3.6525 2.5915 2.2006 1.7020 1.1518 1.1518 0.7737 0.7737 0.7039 0.7039 0.7591 0.7591 0.7637 0.0455 0.3732 0.3732 0.5277 0.5277 0.5422 0.5035 0.5035 0.1192 0.3559 0.3559 0.1511 0.3333 0.3333 0.3076 0.3076 0.1620 0.1630 0.1895 0.1895 0.1972 0.2113 0.2358 0.2711 0.2711 0.2569 0.2569 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.18447615 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402767.68977013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68320551 PAW double counting = 61816.47281844 -60195.04392514 entropy T*S EENTRO = 0.00469575 eigenvalues EBANDS = -2335.22027280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95600587 eV energy without entropy = -416.96070162 energy(sigma->0) = -416.95757112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11329 total energy-change (2. order) :-0.5019349E-01 (-0.8339632E-04) number of electron 674.0000010 magnetization -0.0239528 augmentation part 200.1602297 magnetization -0.0738677 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.625039 electrons x Angstroem Tr[quadrupol] -14415.279487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011429 eV added-field ion interaction -66.806011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26994E-01 rms(broyden)= 0.26957E-01 rms(prec ) = 0.31007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 12.4416 5.5170 3.2417 3.2417 2.6201 2.0992 1.2994 0.8763 0.8763 0.9562 0.7925 0.7925 0.6333 0.6333 0.0485 0.5793 0.5793 0.3567 0.3567 0.5761 0.4929 0.1197 0.3940 0.3634 0.3472 0.3472 0.1495 0.1623 0.1626 0.1878 0.1878 0.3037 0.3037 0.2135 0.2748 0.2748 0.2347 0.2574 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.83484133 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402768.60671024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62303203 PAW double counting = 61814.06573931 -60192.63700349 entropy T*S EENTRO = 0.00413610 eigenvalues EBANDS = -2332.94300075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00619936 eV energy without entropy = -417.01033546 energy(sigma->0) = -417.00757806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.4172432E-01 (-0.5739887E-04) number of electron 674.0000010 magnetization -0.0355663 augmentation part 200.0771459 magnetization 0.0380814 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.632755 electrons x Angstroem Tr[quadrupol] -14415.390979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011713 eV added-field ion interaction -65.742787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11076E+00 rms(broyden)= 0.11054E+00 rms(prec ) = 0.13091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1029 12.9376 5.6680 3.2781 3.2781 2.6828 2.1006 1.3036 0.8534 0.8534 0.9182 0.8220 0.8220 0.6547 0.6547 0.6585 0.6044 0.6044 0.0487 0.3527 0.3527 0.4992 0.4992 0.1179 0.4043 0.3683 0.3683 0.3375 0.1496 0.1621 0.1627 0.1857 0.1857 0.3190 0.2131 0.2757 0.2757 0.2343 0.2572 0.2572 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.89778161 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402770.22101134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57680631 PAW double counting = 61812.27940020 -60190.86007463 entropy T*S EENTRO = -0.00115471 eigenvalues EBANDS = -2332.37243748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04792368 eV energy without entropy = -417.04676898 energy(sigma->0) = -417.04753878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.2141110E-01 (-0.3328448E-04) number of electron 674.0000010 magnetization -0.0006343 augmentation part 200.0948189 magnetization 0.0880584 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.630554 electrons x Angstroem Tr[quadrupol] -14415.420785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011632 eV added-field ion interaction -63.632802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95631E-01 rms(broyden)= 0.95626E-01 rms(prec ) = 0.11247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 13.2267 5.9745 3.2825 3.2825 2.6765 2.2734 1.2590 1.1508 0.8720 0.8720 0.9294 0.9294 0.6555 0.6555 0.6043 0.6043 0.6006 0.6006 0.0487 0.3561 0.3561 0.4635 0.4224 0.3704 0.3704 0.1170 0.3394 0.1497 0.1623 0.1627 0.1855 0.1855 0.3187 0.3018 0.2131 0.2743 0.2743 0.2339 0.2611 0.2463 0.2463 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.00784791 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.59051275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55389889 PAW double counting = 61812.49992285 -60191.08159852 entropy T*S EENTRO = -0.00019298 eigenvalues EBANDS = -2335.11146652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06933478 eV energy without entropy = -417.06914180 energy(sigma->0) = -417.06927045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9786 total energy-change (2. order) :-0.1091882E-01 (-0.1767601E-04) number of electron 674.0000010 magnetization -0.0348687 augmentation part 200.1555316 magnetization -0.0247520 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.627575 electrons x Angstroem Tr[quadrupol] -14415.353918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011522 eV added-field ion interaction -63.332130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31235E-01 rms(broyden)= 0.30869E-01 rms(prec ) = 0.37204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 14.1317 6.0224 3.2329 3.2329 2.7481 2.3720 1.4789 1.3050 0.8709 0.8709 0.9817 0.7686 0.7686 0.7675 0.6228 0.6228 0.0485 0.3708 0.3708 0.5576 0.5576 0.5038 0.4681 0.1096 0.4065 0.3544 0.3544 0.3590 0.1492 0.1623 0.1628 0.3120 0.1867 0.1995 0.2147 0.2147 0.2770 0.2770 0.2810 0.2646 0.2347 0.2459 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.30862956 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402768.79217201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54585388 PAW double counting = 61812.90425487 -60191.48693646 entropy T*S EENTRO = 0.00349973 eigenvalues EBANDS = -2336.21614951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08025360 eV energy without entropy = -417.08375333 energy(sigma->0) = -417.08142018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9870 total energy-change (2. order) :-0.1276556E-01 (-0.1702208E-04) number of electron 674.0000010 magnetization -0.0414625 augmentation part 200.1567172 magnetization -0.0279374 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.627784 electrons x Angstroem Tr[quadrupol] -14415.413046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011530 eV added-field ion interaction -61.480219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29432E-01 rms(broyden)= 0.29414E-01 rms(prec ) = 0.35286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 14.1153 6.5940 3.2475 3.2475 2.8842 2.4970 1.4936 1.3088 0.8708 0.8708 0.9723 0.7921 0.7921 0.8008 0.6267 0.6267 0.5923 0.5923 0.3665 0.3665 0.0485 0.5428 0.4278 0.4278 0.3607 0.3607 0.3701 0.3512 0.1228 0.1495 0.1627 0.1627 0.1842 0.2005 0.2005 0.2128 0.3090 0.2754 0.2754 0.2789 0.2648 0.2349 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.16053242 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402768.83848281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53533837 PAW double counting = 61812.06149691 -60190.64178290 entropy T*S EENTRO = 0.00358607 eigenvalues EBANDS = -2338.02647357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09301916 eV energy without entropy = -417.09660523 energy(sigma->0) = -417.09421452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8609 total energy-change (2. order) :-0.4129013E-02 (-0.5081265E-05) number of electron 674.0000010 magnetization 0.0007338 augmentation part 200.1505380 magnetization 0.0198665 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.628451 electrons x Angstroem Tr[quadrupol] -14415.501464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011554 eV added-field ion interaction -59.670477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35418E-01 rms(broyden)= 0.35417E-01 rms(prec ) = 0.42191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 12.3409 3.6910 3.3265 3.3265 1.5279 1.5279 1.2327 1.2327 0.9023 0.9023 0.9518 0.9518 0.6394 0.6394 0.0475 0.6209 0.6209 0.5613 0.5613 0.3184 0.3184 0.4695 0.4278 0.1117 0.3465 0.3465 0.1630 0.1630 0.1769 0.1918 0.1918 0.2864 0.2864 0.3030 0.2888 0.2118 0.2633 0.2532 0.2372 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.97025051 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.32120117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53299366 PAW double counting = 61811.56559837 -60190.14613818 entropy T*S EENTRO = 0.00311598 eigenvalues EBANDS = -2339.35453369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09714817 eV energy without entropy = -417.10026416 energy(sigma->0) = -417.09818684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8095 total energy-change (2. order) :-0.1459574E-02 (-0.4456788E-05) number of electron 674.0000010 magnetization 0.0062604 augmentation part 200.1686586 magnetization -0.0005269 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.626696 electrons x Angstroem Tr[quadrupol] -14415.464446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011490 eV added-field ion interaction -59.503837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16887E-01 rms(broyden)= 0.16831E-01 rms(prec ) = 0.20359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0274 12.3832 4.2028 3.1962 3.1962 1.5887 1.5887 1.2512 1.2512 0.8991 0.8991 0.9622 0.9622 0.6360 0.6360 0.6611 0.6611 0.0472 0.5751 0.5751 0.2916 0.2916 0.5079 0.4285 0.1213 0.3654 0.2997 0.2997 0.3345 0.1630 0.1630 0.1770 0.1874 0.1874 0.3104 0.2986 0.2872 0.2632 0.2570 0.2371 0.2371 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.13695492 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.02353433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53570693 PAW double counting = 61811.72951034 -60190.30947846 entropy T*S EENTRO = 0.00457778 eigenvalues EBANDS = -2339.82511126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09860775 eV energy without entropy = -417.10318553 energy(sigma->0) = -417.10013367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) :-0.1416594E-02 (-0.2442493E-05) number of electron 674.0000010 magnetization 0.0237086 augmentation part 200.1748191 magnetization 0.0141979 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.625756 electrons x Angstroem Tr[quadrupol] -14415.554844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011455 eV added-field ion interaction -57.547559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10664E-01 rms(broyden)= 0.10640E-01 rms(prec ) = 0.12725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 12.4006 4.9191 3.0817 3.0817 1.6375 1.6375 1.2341 1.2341 1.0269 1.0269 0.9032 0.9032 0.7924 0.6516 0.6516 0.0472 0.2985 0.2985 0.6511 0.5784 0.5784 0.5270 0.4246 0.4011 0.1271 0.3137 0.3137 0.3355 0.1634 0.1634 0.1936 0.1936 0.1775 0.1816 0.3104 0.3025 0.2947 0.2867 0.2625 0.2370 0.2370 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.09326759 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.17620078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53631949 PAW double counting = 61811.36136891 -60189.94165949 entropy T*S EENTRO = 0.00507973 eigenvalues EBANDS = -2341.63096614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10002434 eV energy without entropy = -417.10510408 energy(sigma->0) = -417.10171759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.9645828E-03 (-0.2129912E-05) number of electron 674.0000010 magnetization 0.0165734 augmentation part 200.1798138 magnetization 0.0042125 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.625312 electrons x Angstroem Tr[quadrupol] -14415.547167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011439 eV added-field ion interaction -57.506683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54928E-02 rms(broyden)= 0.54676E-02 rms(prec ) = 0.65986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0346 12.4060 5.1160 3.0361 3.0361 1.8975 1.5090 1.2031 1.2031 1.2303 1.2303 0.9086 0.9086 0.9233 0.6493 0.6493 0.7003 0.5999 0.5999 0.0473 0.3138 0.3138 0.4830 0.4830 0.4084 0.3568 0.3568 0.1246 0.3448 0.2028 0.2028 0.1627 0.1615 0.1751 0.1776 0.1929 0.2953 0.2953 0.2369 0.2439 0.2506 0.2633 0.2888 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.13415920 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.28025742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53795217 PAW double counting = 61811.24265572 -60189.82425470 entropy T*S EENTRO = 0.00548003 eigenvalues EBANDS = -2341.56949027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10098892 eV energy without entropy = -417.10646896 energy(sigma->0) = -417.10281560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6674 total energy-change (2. order) :-0.6076554E-03 (-0.9412366E-06) number of electron 674.0000010 magnetization 0.0059403 augmentation part 200.1822612 magnetization -0.0023115 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.624776 electrons x Angstroem Tr[quadrupol] -14415.641238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011419 eV added-field ion interaction -55.593367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28412E-02 rms(broyden)= 0.28276E-02 rms(prec ) = 0.32757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 12.4166 5.4602 3.0688 3.0688 2.2699 1.4364 1.4364 1.4183 1.2263 1.2263 0.8907 0.8907 0.8432 0.6625 0.6625 0.7490 0.0474 0.3460 0.3460 0.6006 0.6006 0.5465 0.5465 0.4458 0.4458 0.1256 0.3624 0.3458 0.3458 0.1717 0.1717 0.1621 0.1621 0.1739 0.1799 0.2029 0.2979 0.2979 0.2897 0.2366 0.2439 0.2497 0.2629 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.04749497 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.36663364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53796954 PAW double counting = 61810.89932772 -60189.48170054 entropy T*S EENTRO = 0.00564535 eigenvalues EBANDS = -2343.39646632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10159658 eV energy without entropy = -417.10724194 energy(sigma->0) = -417.10347837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6492 total energy-change (2. order) :-0.3717716E-03 (-0.5857301E-06) number of electron 674.0000010 magnetization 0.0120501 augmentation part 200.1836512 magnetization 0.0073768 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.625228 electrons x Angstroem Tr[quadrupol] -14415.638948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011436 eV added-field ion interaction -55.633557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16113E-02 rms(broyden)= 0.16053E-02 rms(prec ) = 0.19566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 7.5688 5.8653 2.5953 2.4225 1.7348 1.2950 1.2498 1.2498 0.9482 0.9482 0.9776 0.7298 0.7298 0.7589 0.6763 0.6763 0.0457 0.5970 0.4259 0.4259 0.4563 0.0869 0.4203 0.1136 0.3748 0.1628 0.1628 0.1688 0.2134 0.2134 0.2058 0.3521 0.3406 0.3034 0.2965 0.2369 0.2753 0.2706 0.2504 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.00728822 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.39746994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53742662 PAW double counting = 61810.52922960 -60189.11240884 entropy T*S EENTRO = 0.00571067 eigenvalues EBANDS = -2343.32451103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10196835 eV energy without entropy = -417.10767903 energy(sigma->0) = -417.10387191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5546 total energy-change (2. order) :-0.2610395E-03 (-0.3546738E-06) number of electron 674.0000010 magnetization 0.0080969 augmentation part 200.1841042 magnetization 0.0026022 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.624952 electrons x Angstroem Tr[quadrupol] -14415.730402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011426 eV added-field ion interaction -53.744408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11022E-02 rms(broyden)= 0.10997E-02 rms(prec ) = 0.12767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 7.8992 6.1731 2.5091 2.5091 2.0976 1.4107 1.4107 1.2326 1.0333 0.8925 0.8925 0.7757 0.7757 0.8468 0.7070 0.6273 0.6273 0.0460 0.4017 0.4017 0.4567 0.4225 0.4225 0.0934 0.1076 0.1628 0.1628 0.1687 0.2112 0.2112 0.2051 0.3578 0.3428 0.3145 0.3145 0.2964 0.2367 0.2752 0.2642 0.2510 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.89644779 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.42163653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53772822 PAW double counting = 61810.42759606 -60189.01051291 entropy T*S EENTRO = 0.00572527 eigenvalues EBANDS = -2345.19034363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10222939 eV energy without entropy = -417.10795467 energy(sigma->0) = -417.10413782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6396 total energy-change (2. order) :-0.9434386E-04 (-0.5078308E-06) number of electron 674.0000010 magnetization 0.0092541 augmentation part 200.1846287 magnetization 0.0053910 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.622354 electrons x Angstroem Tr[quadrupol] -14417.053933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011331 eV added-field ion interaction -27.524906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25647E-02 rms(broyden)= 0.25636E-02 rms(prec ) = 0.36846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9618 7.8457 6.9690 2.6186 2.6186 2.0296 1.5881 1.5881 0.9168 0.9168 1.0132 0.9785 0.9785 0.7736 0.7736 0.7223 0.6380 0.6380 0.5863 0.0462 0.4832 0.3849 0.3849 0.0331 0.4031 0.4031 0.0939 0.3405 0.3405 0.1627 0.1627 0.1686 0.2123 0.2123 0.2056 0.3096 0.2360 0.2927 0.2493 0.2549 0.2744 0.2794 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.11604457 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.48387319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53746853 PAW double counting = 61810.32987685 -60188.91250597 entropy T*S EENTRO = 0.00575720 eigenvalues EBANDS = -2371.34785808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10232374 eV energy without entropy = -417.10808094 energy(sigma->0) = -417.10424280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3964 total energy-change (2. order) :-0.6376082E-04 (-0.9734690E-07) number of electron 674.0000010 magnetization 0.0067692 augmentation part 200.1847091 magnetization 0.0029559 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.622173 electrons x Angstroem Tr[quadrupol] -14417.713654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011325 eV added-field ion interaction -14.522639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19921E-02 rms(broyden)= 0.19917E-02 rms(prec ) = 0.28682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 7.8487 6.9785 2.7213 2.7213 2.1536 1.6137 1.6137 1.0683 1.0683 0.9347 0.9347 1.0208 0.7366 0.7366 0.7447 0.0463 0.6613 0.6613 0.6372 0.0402 0.4058 0.4058 0.4852 0.4353 0.4059 0.4059 0.0954 0.3567 0.3374 0.1628 0.1628 0.1687 0.1957 0.2204 0.2204 0.3087 0.2944 0.2360 0.2467 0.2766 0.2753 0.2654 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.11831835 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.48200695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53742395 PAW double counting = 61810.36520913 -60188.94820447 entropy T*S EENTRO = 0.00576151 eigenvalues EBANDS = -2384.35165536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10238750 eV energy without entropy = -417.10814901 energy(sigma->0) = -417.10430800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4910 total energy-change (2. order) :-0.6982330E-04 (-0.1268143E-06) number of electron 674.0000010 magnetization 0.0050100 augmentation part 200.1848018 magnetization 0.0017911 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.622977 electrons x Angstroem Tr[quadrupol] -14417.994818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011354 eV added-field ion interaction -8.965229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51504E-03 rms(broyden)= 0.51352E-03 rms(prec ) = 0.55732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9722 8.0068 7.0026 3.1623 2.6853 2.1817 1.5499 1.5499 1.1887 1.1887 0.9467 0.9467 0.9869 0.7284 0.7284 0.0464 0.7563 0.6680 0.6680 0.6509 0.6509 0.0259 0.3920 0.3920 0.4571 0.0953 0.3977 0.3977 0.3664 0.3493 0.3404 0.1630 0.1630 0.1718 0.1912 0.2186 0.2186 0.2974 0.2974 0.2357 0.2818 0.2706 0.2465 0.2575 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.67569891 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.43042443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53720839 PAW double counting = 61810.37242809 -60188.95579757 entropy T*S EENTRO = 0.00575886 eigenvalues EBANDS = -2389.96009590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10245732 eV energy without entropy = -417.10821618 energy(sigma->0) = -417.10437694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6190 total energy-change (2. order) :-0.1263722E-03 (-0.3535726E-06) number of electron 674.0000010 magnetization 0.0021382 augmentation part 200.1847058 magnetization -0.0010004 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.624737 electrons x Angstroem Tr[quadrupol] -14418.088163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011418 eV added-field ion interaction -7.126581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22047E-02 rms(broyden)= 0.22043E-02 rms(prec ) = 0.32551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 7.8949 4.8865 2.9151 2.5478 1.7317 1.3561 1.3561 1.1982 1.0416 0.9164 0.9164 0.8978 0.0552 0.0145 0.0321 0.6970 0.6970 0.6583 0.6583 0.5604 0.5604 0.4949 0.4949 0.3969 0.1623 0.1693 0.1703 0.1956 0.3686 0.3644 0.3439 0.3212 0.3018 0.2371 0.2912 0.2461 0.2563 0.2563 0.2692 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.51428209 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.41415492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53715248 PAW double counting = 61810.34709391 -60188.93067850 entropy T*S EENTRO = 0.00574592 eigenvalues EBANDS = -2391.81479101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10258369 eV energy without entropy = -417.10832961 energy(sigma->0) = -417.10449900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.2358722E-04 (-0.7615266E-07) number of electron 674.0000010 magnetization 0.0021476 augmentation part 200.1844322 magnetization -0.0006033 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.625226 electrons x Angstroem Tr[quadrupol] -14418.090928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011436 eV added-field ion interaction -7.132167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22084E-02 rms(broyden)= 0.22080E-02 rms(prec ) = 0.32890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 7.8978 5.0211 3.0907 2.5752 1.7199 1.3677 1.3677 1.1853 1.0947 1.0947 0.8829 0.8829 0.0538 0.7123 0.7123 0.7114 0.7114 0.0116 0.0352 0.6626 0.4967 0.4967 0.5428 0.3987 0.1624 0.1682 0.1714 0.1956 0.3685 0.3640 0.3429 0.3272 0.3049 0.2374 0.2461 0.2505 0.2568 0.2624 0.2827 0.2769 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50867891 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.45809413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53697312 PAW double counting = 61810.35140740 -60188.93492054 entropy T*S EENTRO = 0.00574366 eigenvalues EBANDS = -2391.76516204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10260728 eV energy without entropy = -417.10835094 energy(sigma->0) = -417.10452183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3142 total energy-change (2. order) :-0.3232789E-04 (-0.3658172E-07) number of electron 674.0000010 magnetization 0.0005848 augmentation part 200.1842812 magnetization -0.0023046 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.625668 electrons x Angstroem Tr[quadrupol] -14418.093849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011452 eV added-field ion interaction -7.137208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20936E-02 rms(broyden)= 0.20933E-02 rms(prec ) = 0.31076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 8.2394 4.9600 3.4681 2.5897 1.9375 1.3951 1.3951 1.1511 1.1511 1.1854 0.8939 0.8939 0.0529 0.7484 0.7484 0.7509 0.7039 0.7039 0.0111 0.0396 0.5119 0.5119 0.5531 0.4296 0.3972 0.1624 0.1677 0.1717 0.1954 0.2027 0.3685 0.3485 0.3485 0.3196 0.3116 0.2371 0.2898 0.2462 0.2591 0.2591 0.2745 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50362164 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.52356742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53708842 PAW double counting = 61810.32251466 -60188.90603983 entropy T*S EENTRO = 0.00573786 eigenvalues EBANDS = -2391.69476127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10263961 eV energy without entropy = -417.10837747 energy(sigma->0) = -417.10455223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3443 total energy-change (2. order) :-0.1466942E-04 (-0.5350186E-07) number of electron 674.0000010 magnetization -0.0010163 augmentation part 200.1839255 magnetization -0.0039147 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.625978 electrons x Angstroem Tr[quadrupol] -14418.097567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011463 eV added-field ion interaction -7.140745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18729E-02 rms(broyden)= 0.18723E-02 rms(prec ) = 0.26829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 8.7432 4.8313 3.8263 2.6297 2.2197 1.4057 1.4057 1.1458 1.1458 1.1915 1.0257 1.0257 0.7812 0.7516 0.7516 0.0537 0.7062 0.7062 0.0098 0.0400 0.5109 0.5109 0.5462 0.4603 0.4340 0.3968 0.1625 0.1683 0.1706 0.1775 0.1952 0.3622 0.3622 0.3386 0.3188 0.3188 0.2373 0.2897 0.2460 0.2591 0.2591 0.2714 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50007297 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.59326699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53698199 PAW double counting = 61810.31869937 -60188.90212991 entropy T*S EENTRO = 0.00572724 eigenvalues EBANDS = -2391.62150529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10265428 eV energy without entropy = -417.10838152 energy(sigma->0) = -417.10456336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3874 total energy-change (2. order) :-0.3172289E-04 (-0.7564610E-07) number of electron 674.0000010 magnetization -0.0020478 augmentation part 200.1835884 magnetization -0.0048107 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.626250 electrons x Angstroem Tr[quadrupol] -14418.006680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011473 eV added-field ion interaction -9.012327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17482E-02 rms(broyden)= 0.17476E-02 rms(prec ) = 0.22962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 9.0471 4.8731 4.8731 2.6193 2.2647 1.3789 1.3789 1.3394 1.1209 1.1209 1.1281 1.1281 0.7930 0.7930 0.7282 0.7282 0.6885 0.0575 0.6228 0.5260 0.5260 0.0076 0.0398 0.4986 0.4295 0.4295 0.3857 0.3733 0.1625 0.1696 0.1696 0.1786 0.1940 0.3498 0.3226 0.3226 0.3152 0.2374 0.2894 0.2464 0.2582 0.2582 0.2712 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.62848096 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.67086410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53687602 PAW double counting = 61810.32695504 -60188.91028733 entropy T*S EENTRO = 0.00571730 eigenvalues EBANDS = -2389.67233023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10268600 eV energy without entropy = -417.10840330 energy(sigma->0) = -417.10459177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3404 total energy-change (2. order) :-0.5324686E-04 (-0.3896773E-07) number of electron 674.0000010 magnetization -0.0022519 augmentation part 200.1837471 magnetization -0.0044990 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.626579 electrons x Angstroem Tr[quadrupol] -14417.818598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011486 eV added-field ion interaction -12.756009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15703E-02 rms(broyden)= 0.15699E-02 rms(prec ) = 0.20767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 7.5330 5.3395 3.2298 2.0762 2.0762 1.5136 1.3219 1.3219 1.1017 1.1017 1.0936 0.9530 0.0582 0.7763 0.7061 0.7061 0.6275 0.6275 0.0057 0.0369 0.4940 0.4940 0.4753 0.4194 0.3951 0.1627 0.1718 0.1793 0.2035 0.3549 0.3299 0.3299 0.3168 0.2408 0.2474 0.2920 0.2567 0.2692 0.2692 0.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.88478655 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.69598789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53693548 PAW double counting = 61810.32426610 -60188.90763621 entropy T*S EENTRO = 0.00572851 eigenvalues EBANDS = -2385.90359813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10273925 eV energy without entropy = -417.10846775 energy(sigma->0) = -417.10464875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3773 total energy-change (2. order) :-0.3649695E-04 (-0.5690027E-07) number of electron 674.0000010 magnetization -0.0022451 augmentation part 200.1840318 magnetization -0.0040471 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.626754 electrons x Angstroem Tr[quadrupol] -14417.630266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011492 eV added-field ion interaction -16.499548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11280E-02 rms(broyden)= 0.11271E-02 rms(prec ) = 0.14578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 7.6683 5.5249 3.2011 2.1967 2.0763 1.3854 1.3854 1.3318 1.1215 1.1215 1.0084 1.0084 0.7777 0.7285 0.6996 0.6996 0.0559 0.6046 0.6046 0.0059 0.0372 0.4977 0.4977 0.4382 0.3972 0.3846 0.1628 0.1730 0.1771 0.2035 0.3403 0.3403 0.3202 0.3139 0.2407 0.2475 0.2864 0.2567 0.2684 0.2684 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.14124140 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.71683700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53710589 PAW double counting = 61810.31205574 -60188.89539755 entropy T*S EENTRO = 0.00574470 eigenvalues EBANDS = -2382.13945526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10277574 eV energy without entropy = -417.10852044 energy(sigma->0) = -417.10469064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2727 total energy-change (2. order) :-0.1548698E-04 (-0.1257834E-07) number of electron 674.0000010 magnetization -0.0018488 augmentation part 200.1840827 magnetization -0.0035945 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.626840 electrons x Angstroem Tr[quadrupol] -14417.535603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011495 eV added-field ion interaction -18.372062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10707E-02 rms(broyden)= 0.10701E-02 rms(prec ) = 0.13851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 7.6705 5.6139 3.0050 2.3124 2.0139 1.8390 1.3067 1.2592 1.2592 1.1452 0.9512 0.9210 0.9210 0.0581 0.7821 0.7153 0.7153 0.6448 0.6448 0.0065 0.0389 0.4928 0.4928 0.4556 0.1627 0.1724 0.1724 0.4074 0.3981 0.2001 0.3667 0.3427 0.3250 0.3250 0.2310 0.2971 0.2457 0.2490 0.2601 0.2713 0.2713 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.26872487 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.71798942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53711504 PAW double counting = 61810.31087214 -60188.89423735 entropy T*S EENTRO = 0.00574684 eigenvalues EBANDS = -2380.26578970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10279123 eV energy without entropy = -417.10853807 energy(sigma->0) = -417.10470684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2691 total energy-change (2. order) :-0.1437141E-04 (-0.1104770E-07) number of electron 674.0000010 magnetization -0.0014338 augmentation part 200.1841728 magnetization -0.0031398 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.626790 electrons x Angstroem Tr[quadrupol] -14417.441122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011493 eV added-field ion interaction -20.240683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90506E-03 rms(broyden)= 0.90433E-03 rms(prec ) = 0.11224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 7.7127 6.0849 2.8255 2.8255 2.0173 2.0173 1.3998 1.3998 1.2853 1.1477 1.0043 1.0043 0.9551 0.0616 0.7827 0.7037 0.7037 0.6384 0.6384 0.6460 0.0084 0.0397 0.4846 0.4846 0.4449 0.4025 0.3752 0.1625 0.1727 0.1727 0.1859 0.2000 0.3428 0.3428 0.3257 0.3082 0.2958 0.2442 0.2488 0.2562 0.2702 0.2702 0.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.40010567 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.71967765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53711956 PAW double counting = 61810.30752161 -60188.89090675 entropy T*S EENTRO = 0.00575223 eigenvalues EBANDS = -2378.39548662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10280560 eV energy without entropy = -417.10855783 energy(sigma->0) = -417.10472301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2956 total energy-change (2. order) :-0.2789349E-04 (-0.1857291E-07) number of electron 674.0000010 magnetization -0.0011674 augmentation part 200.1843052 magnetization -0.0027709 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.626798 electrons x Angstroem Tr[quadrupol] -14417.441463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011494 eV added-field ion interaction -20.240943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74720E-03 rms(broyden)= 0.74628E-03 rms(prec ) = 0.89759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 7.7430 6.1299 3.0763 3.0763 2.0316 2.0316 1.4709 1.4709 1.2728 1.1352 1.0218 1.0218 0.9747 0.0626 0.7875 0.7438 0.6900 0.6900 0.6762 0.6762 0.0106 0.0415 0.4853 0.4853 0.4469 0.1624 0.1723 0.1723 0.1779 0.1997 0.3983 0.3713 0.3713 0.3446 0.3446 0.3284 0.3022 0.2434 0.2482 0.2576 0.2576 0.2660 0.2798 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.39984522 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.71772938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53712655 PAW double counting = 61810.31130837 -60188.89472264 entropy T*S EENTRO = 0.00575901 eigenvalues EBANDS = -2378.39718697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10283349 eV energy without entropy = -417.10859251 energy(sigma->0) = -417.10475317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2914 total energy-change (2. order) :-0.1651894E-04 (-0.1689657E-07) number of electron 674.0000010 magnetization -0.0011046 augmentation part 200.1844748 magnetization -0.0025393 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.626704 electrons x Angstroem Tr[quadrupol] -14417.536083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011490 eV added-field ion interaction -18.368068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57034E-03 rms(broyden)= 0.56903E-03 rms(prec ) = 0.66421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 7.4437 5.8648 3.1509 3.1509 2.0269 1.7909 1.7909 1.2882 1.0491 1.0491 1.0624 1.0624 0.8423 0.7844 0.0598 0.6836 0.6836 0.5940 0.5940 0.0122 0.0400 0.5214 0.4455 0.4096 0.4039 0.1738 0.1738 0.1753 0.3668 0.2039 0.3472 0.3314 0.3208 0.2938 0.2438 0.2802 0.2756 0.2485 0.2635 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.27272366 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.70295074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53712481 PAW double counting = 61810.31903400 -60188.90241569 entropy T*S EENTRO = 0.00576696 eigenvalues EBANDS = -2380.28489936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10285001 eV energy without entropy = -417.10861697 energy(sigma->0) = -417.10477233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2541 total energy-change (2. order) :-0.5827278E-05 (-0.4852587E-08) number of electron 674.0000010 magnetization -0.0011046 augmentation part 200.1844748 magnetization -0.0025393 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.626662 electrons x Angstroem Tr[quadrupol] -14417.724882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011489 eV added-field ion interaction -14.627415 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.01337790 Ewald energy TEWEN = 352719.70213303 -Hartree energ DENC = -402769.68321856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53711607 PAW double counting = 61810.32748363 -60188.91085493 entropy T*S EENTRO = 0.00577130 eigenvalues EBANDS = -2384.04529759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10285584 eV energy without entropy = -417.10862714 energy(sigma->0) = -417.10477961 -------------------------------------------------------------------------------------------------------- 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 -73.6014 2 -73.5923 3 -73.5927 4 -73.5945 5 -73.6041 6 -73.5986 7 -73.5989 8 -73.6024 9 -73.6031 10 -73.5911 11 -73.6009 12 -73.5858 13 -73.5984 14 -73.5845 15 -73.6081 16 -73.5981 17 -74.1121 18 -74.1264 19 -74.1161 20 -74.1127 21 -74.1057 22 -74.1183 23 -74.1170 24 -74.1355 25 -74.1194 26 -74.1085 27 -74.1111 28 -74.1102 29 -74.1147 30 -74.1154 31 -74.1133 32 -74.1298 33 -74.1694 34 -74.1107 35 -74.1400 36 -74.1229 37 -74.1021 38 -74.1060 39 -74.1106 40 -74.1067 41 -74.1267 42 -74.1115 43 -74.1148 44 -74.1184 45 -74.1055 46 -74.1162 47 -74.1296 48 -74.1017 49 -73.7550 50 -73.5617 51 -73.6195 52 -73.5833 53 -73.6333 54 -73.5887 55 -73.6144 56 -73.6040 57 -73.5904 58 -73.6094 59 -73.5991 60 -73.6108 61 -73.6278 62 -73.6402 63 -73.6020 64 -73.6102 65 -40.1617 66 -39.8531 67 -39.4270 68 -39.7516 69 -76.7927 70 -75.9894 71 -77.5221 72 -77.4246 73 -95.5904 E-fermi : 0.0523 XC(G=0): -5.1474 alpha+bet : -5.4055 Fermi energy: 0.0522915039 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2724 1.00000 2 -21.8852 1.00000 3 -21.2409 1.00000 4 -20.4989 1.00000 5 -11.3063 1.00000 6 -9.5538 1.00000 7 -8.9979 1.00000 8 -8.3751 1.00000 9 -8.1866 1.00000 10 -7.7181 1.00000 11 -7.7175 1.00000 12 -7.7161 1.00000 13 -7.7090 1.00000 14 -7.7048 1.00000 15 -7.7044 1.00000 16 -7.6289 1.00000 17 -7.5300 1.00000 18 -7.3907 1.00000 19 -7.0792 1.00000 20 -7.0260 1.00000 21 -6.7840 1.00000 22 -6.7833 1.00000 23 -6.7800 1.00000 24 -6.6451 1.00000 25 -6.6403 1.00000 26 -6.6388 1.00000 27 -6.6358 1.00000 28 -6.6308 1.00000 29 -6.6217 1.00000 30 -6.6189 1.00000 31 -6.6148 1.00000 32 -6.6133 1.00000 33 -6.2054 1.00000 34 -6.1773 1.00000 35 -6.1749 1.00000 36 -6.1039 1.00000 37 -5.8880 1.00000 38 -5.8840 1.00000 39 -5.8790 1.00000 40 -5.8755 1.00000 41 -5.8710 1.00000 42 -5.8693 1.00000 43 -5.8668 1.00000 44 -5.8648 1.00000 45 -5.8637 1.00000 46 -5.8619 1.00000 47 -5.8595 1.00000 48 -5.8570 1.00000 49 -5.8538 1.00000 50 -5.8534 1.00000 51 -5.8408 1.00000 52 -5.7751 1.00000 53 -5.7679 1.00000 54 -5.7589 1.00000 55 -5.7124 1.00000 56 -5.7086 1.00000 57 -5.7067 1.00000 58 -5.7043 1.00000 59 -5.7016 1.00000 60 -5.6936 1.00000 61 -5.5311 1.00000 62 -5.5170 1.00000 63 -5.5135 1.00000 64 -5.5119 1.00000 65 -5.5061 1.00000 66 -5.5036 1.00000 67 -5.3950 1.00000 68 -5.3878 1.00000 69 -5.3848 1.00000 70 -5.3830 1.00000 71 -5.3808 1.00000 72 -5.3789 1.00000 73 -5.0524 1.00000 74 -5.0449 1.00000 75 -5.0385 1.00000 76 -5.0372 1.00000 77 -5.0358 1.00000 78 -5.0342 1.00000 79 -4.9724 1.00000 80 -4.9500 1.00000 81 -4.9412 1.00000 82 -4.9304 1.00000 83 -4.8879 1.00000 84 -4.8813 1.00000 85 -4.8738 1.00000 86 -4.8710 1.00000 87 -4.8676 1.00000 88 -4.8434 1.00000 89 -4.8378 1.00000 90 -4.8352 1.00000 91 -4.8316 1.00000 92 -4.8289 1.00000 93 -4.8257 1.00000 94 -4.8037 1.00000 95 -4.7216 1.00000 96 -4.5806 1.00000 97 -4.4397 1.00000 98 -4.4270 1.00000 99 -4.4224 1.00000 100 -4.4213 1.00000 101 -4.4151 1.00000 102 -4.3930 1.00000 103 -4.3771 1.00000 104 -4.3729 1.00000 105 -4.3712 1.00000 106 -4.3655 1.00000 107 -4.3630 1.00000 108 -4.3625 1.00000 109 -4.3599 1.00000 110 -4.3576 1.00000 111 -4.3565 1.00000 112 -4.3541 1.00000 113 -4.3475 1.00000 114 -4.2773 1.00000 115 -4.2349 1.00000 116 -4.2303 1.00000 117 -4.2280 1.00000 118 -4.2256 1.00000 119 -4.2213 1.00000 120 -4.1987 1.00000 121 -4.0835 1.00000 122 -3.9761 1.00000 123 -3.9498 1.00000 124 -3.9408 1.00000 125 -3.9381 1.00000 126 -3.9315 1.00000 127 -3.9269 1.00000 128 -3.9230 1.00000 129 -3.9211 1.00000 130 -3.8985 1.00000 131 -3.8510 1.00000 132 -3.8497 1.00000 133 -3.8460 1.00000 134 -3.8070 1.00000 135 -3.7916 1.00000 136 -3.7852 1.00000 137 -3.7823 1.00000 138 -3.7737 1.00000 139 -3.7699 1.00000 140 -3.7657 1.00000 141 -3.6523 1.00000 142 -3.6387 1.00000 143 -3.6354 1.00000 144 -3.6326 1.00000 145 -3.6298 1.00000 146 -3.6239 1.00000 147 -3.6163 1.00000 148 -3.6142 1.00000 149 -3.6095 1.00000 150 -3.5044 1.00000 151 -3.5031 1.00000 152 -3.4129 1.00000 153 -3.4052 1.00000 154 -3.4040 1.00000 155 -3.4009 1.00000 156 -3.3949 1.00000 157 -3.3896 1.00000 158 -3.3325 1.00000 159 -3.3126 1.00000 160 -3.3100 1.00000 161 -3.3042 1.00000 162 -3.2593 1.00000 163 -3.1512 1.00000 164 -3.1511 1.00000 165 -3.1484 1.00000 166 -3.1464 1.00000 167 -3.1404 1.00000 168 -3.1341 1.00000 169 -3.0534 1.00000 170 -3.0484 1.00000 171 -3.0467 1.00000 172 -3.0409 1.00000 173 -3.0325 1.00000 174 -3.0300 1.00000 175 -3.0185 1.00000 176 -2.9892 1.00000 177 -2.9871 1.00000 178 -2.9762 1.00000 179 -2.9681 1.00000 180 -2.9606 1.00000 181 -2.9552 1.00000 182 -2.9531 1.00000 183 -2.9509 1.00000 184 -2.9489 1.00000 185 -2.9451 1.00000 186 -2.9416 1.00000 187 -2.9387 1.00000 188 -2.9366 1.00000 189 -2.9336 1.00000 190 -2.9327 1.00000 191 -2.9291 1.00000 192 -2.9265 1.00000 193 -2.9193 1.00000 194 -2.9186 1.00000 195 -2.9113 1.00000 196 -2.8817 1.00000 197 -2.8203 1.00000 198 -2.8113 1.00000 199 -2.8074 1.00000 200 -2.8034 1.00000 201 -2.8001 1.00000 202 -2.7829 1.00000 203 -2.7655 1.00000 204 -2.7548 1.00000 205 -2.7416 1.00000 206 -2.7374 1.00000 207 -2.7297 1.00000 208 -2.6883 1.00000 209 -2.6721 1.00000 210 -2.6577 1.00000 211 -2.6508 1.00000 212 -2.6450 1.00000 213 -2.6338 1.00000 214 -2.6255 1.00000 215 -2.6200 1.00000 216 -2.6122 1.00000 217 -2.4361 1.00000 218 -2.3312 1.00000 219 -2.2514 1.00000 220 -2.2473 1.00000 221 -2.2394 1.00000 222 -2.2359 1.00000 223 -2.2333 1.00000 224 -2.2312 1.00000 225 -2.1831 1.00000 226 -2.1795 1.00000 227 -2.1744 1.00000 228 -2.1724 1.00000 229 -2.1674 1.00000 230 -2.1659 1.00000 231 -2.1202 1.00000 232 -2.1188 1.00000 233 -2.1129 1.00000 234 -2.0597 1.00000 235 -2.0458 1.00000 236 -2.0264 1.00000 237 -1.9766 1.00000 238 -1.9735 1.00000 239 -1.9703 1.00000 240 -1.9648 1.00000 241 -1.9614 1.00000 242 -1.9548 1.00000 243 -1.8918 1.00000 244 -1.8823 1.00000 245 -1.8796 1.00000 246 -1.8752 1.00000 247 -1.8108 1.00000 248 -1.7637 1.00000 249 -1.6106 1.00000 250 -1.5958 1.00000 251 -1.5831 1.00000 252 -1.5766 1.00000 253 -1.5755 1.00000 254 -1.5695 1.00000 255 -1.5307 1.00000 256 -1.5256 1.00000 257 -1.5152 1.00000 258 -1.5038 1.00000 259 -1.4963 1.00000 260 -1.4922 1.00000 261 -1.4916 1.00000 262 -1.4867 1.00000 263 -1.4661 1.00000 264 -1.4624 1.00000 265 -1.4595 1.00000 266 -1.4585 1.00000 267 -1.4513 1.00000 268 -1.4446 1.00000 269 -1.3024 1.00000 270 -1.2921 1.00000 271 -1.2872 1.00000 272 -1.2815 1.00000 273 -1.2738 1.00000 274 -1.2702 1.00000 275 -1.2473 1.00000 276 -1.2266 1.00000 277 -1.2213 1.00000 278 -1.2171 1.00000 279 -1.2043 1.00000 280 -1.1782 1.00000 281 -1.1724 1.00000 282 -1.1682 1.00000 283 -1.1658 1.00000 284 -1.1606 1.00000 285 -1.1371 1.00000 286 -1.1332 1.00000 287 -1.0552 1.00000 288 -1.0308 1.00000 289 -1.0146 1.00000 290 -1.0081 1.00000 291 -1.0049 1.00000 292 -0.9975 1.00000 293 -0.9961 1.00000 294 -0.9822 1.00000 295 -0.8952 1.00000 296 -0.8921 1.00000 297 -0.8914 1.00000 298 -0.7158 1.00000 299 -0.7103 1.00000 300 -0.6669 1.00000 301 -0.4981 1.00000 302 -0.4958 1.00000 303 -0.4841 1.00000 304 -0.4818 1.00000 305 -0.4787 1.00000 306 -0.4768 1.00000 307 -0.4208 1.00000 308 -0.4182 1.00000 309 -0.3633 1.00000 310 -0.3008 1.00000 311 -0.2863 1.00000 312 -0.2813 1.00000 313 -0.2759 1.00000 314 -0.2508 1.00000 315 -0.2307 1.00000 316 -0.1693 1.00000 317 -0.1489 1.00000 318 -0.1257 1.00000 319 -0.0808 1.00055 320 -0.0790 1.00065 321 -0.0774 1.00076 322 0.0291 0.84902 323 0.0325 0.80748 324 0.0807 0.09483 325 0.0812 0.09014 326 0.0827 0.07620 327 0.0869 0.04284 328 0.0898 0.02382 329 0.0934 0.00462 330 0.0972 -0.01098 331 0.0979 -0.01354 332 0.1010 -0.02222 333 0.1031 -0.02668 334 0.1087 -0.03380 335 0.1111 -0.03507 336 0.1233 -0.03100 337 0.1518 -0.00825 338 0.1527 -0.00779 339 0.1536 -0.00734 340 0.2880 -0.00000 341 0.3041 -0.00000 342 0.3124 -0.00000 343 0.3176 -0.00000 344 0.3277 -0.00000 345 0.3315 -0.00000 346 0.3337 -0.00000 347 0.3475 -0.00000 348 0.3500 -0.00000 349 0.3514 -0.00000 350 0.3566 -0.00000 351 0.3589 -0.00000 352 0.3603 -0.00000 353 0.3952 -0.00000 354 0.4617 -0.00000 355 0.6316 -0.00000 356 0.6327 -0.00000 357 0.6369 -0.00000 358 0.6640 -0.00000 359 0.6648 -0.00000 360 0.6655 -0.00000 361 0.7427 -0.00000 362 0.9955 -0.00000 363 1.0051 -0.00000 364 1.0361 -0.00000 365 2.1162 0.00000 366 2.1178 0.00000 367 2.1187 0.00000 368 2.1197 0.00000 369 2.1217 0.00000 370 2.1237 0.00000 371 2.3567 0.00000 372 2.3960 0.00000 373 2.4099 0.00000 374 2.4204 0.00000 375 2.4324 0.00000 376 2.4397 0.00000 377 2.4617 0.00000 378 2.4860 0.00000 379 2.5770 0.00000 380 2.6414 0.00000 381 2.6536 0.00000 382 2.6570 0.00000 383 2.6584 0.00000 384 2.6838 0.00000 385 2.7080 0.00000 386 2.7850 0.00000 387 2.7932 0.00000 388 2.8034 0.00000 389 3.1275 0.00000 390 3.1352 0.00000 391 3.1424 0.00000 392 3.7235 0.00000 393 3.7494 0.00000 394 3.7614 0.00000 395 3.7700 0.00000 396 3.8029 0.00000 397 3.8510 0.00000 398 3.9794 0.00000 399 4.5092 0.00000 400 4.6095 0.00000 401 4.6191 0.00000 402 4.6617 0.00000 403 4.7142 0.00000 404 4.7319 0.00000 405 4.8444 0.00000 406 5.0633 0.00000 407 5.2453 0.00000 408 5.4691 0.00000 409 5.5808 0.00000 410 5.6053 0.00000 411 5.6112 0.00000 412 5.6313 0.00000 413 5.6678 0.00000 414 5.6974 0.00000 415 5.7282 0.00000 416 5.8205 0.00000 417 5.9667 0.00000 418 6.0167 0.00000 419 6.0599 0.00000 420 6.1011 0.00000 421 6.1503 0.00000 422 6.1591 0.00000 423 6.1796 0.00000 424 6.2232 0.00000 425 6.2683 0.00000 426 6.3080 0.00000 427 6.5017 0.00000 428 6.5622 0.00000 429 6.5948 0.00000 430 6.6133 0.00000 431 6.6515 0.00000 432 6.7004 0.00000 433 6.7141 0.00000 434 6.7672 0.00000 435 6.7768 0.00000 436 6.7864 0.00000 437 6.9183 0.00000 438 7.1711 0.00000 439 7.2386 0.00000 440 7.2674 0.00000 441 7.2868 0.00000 442 7.3244 0.00000 443 7.3532 0.00000 444 7.3937 0.00000 445 7.4193 0.00000 446 7.4486 0.00000 447 7.5032 0.00000 448 7.5483 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.2723 1.00000 2 -21.8851 1.00000 3 -21.2408 1.00000 4 -20.4988 1.00000 5 -11.3062 1.00000 6 -9.3117 1.00000 7 -8.9976 1.00000 8 -8.6256 1.00000 9 -8.3745 1.00000 10 -8.0180 1.00000 11 -8.0150 1.00000 12 -7.9488 1.00000 13 -7.6317 1.00000 14 -7.5320 1.00000 15 -7.3925 1.00000 16 -7.3085 1.00000 17 -7.1274 1.00000 18 -7.1266 1.00000 19 -6.9982 1.00000 20 -6.8376 1.00000 21 -6.7964 1.00000 22 -6.7920 1.00000 23 -6.7878 1.00000 24 -6.7801 1.00000 25 -6.6132 1.00000 26 -6.6108 1.00000 27 -6.5551 1.00000 28 -6.4541 1.00000 29 -6.4520 1.00000 30 -6.4172 1.00000 31 -6.3893 1.00000 32 -6.3874 1.00000 33 -6.3031 1.00000 34 -6.2841 1.00000 35 -6.2566 1.00000 36 -6.1846 1.00000 37 -6.1722 1.00000 38 -6.1629 1.00000 39 -6.1099 1.00000 40 -6.0598 1.00000 41 -6.0508 1.00000 42 -6.0347 1.00000 43 -6.0240 1.00000 44 -6.0152 1.00000 45 -5.9144 1.00000 46 -5.9061 1.00000 47 -5.8980 1.00000 48 -5.8593 1.00000 49 -5.8132 1.00000 50 -5.8054 1.00000 51 -5.7409 1.00000 52 -5.7380 1.00000 53 -5.7154 1.00000 54 -5.7070 1.00000 55 -5.6897 1.00000 56 -5.6817 1.00000 57 -5.6689 1.00000 58 -5.6633 1.00000 59 -5.6547 1.00000 60 -5.6500 1.00000 61 -5.6445 1.00000 62 -5.6354 1.00000 63 -5.6303 1.00000 64 -5.6281 1.00000 65 -5.5546 1.00000 66 -5.5476 1.00000 67 -5.4819 1.00000 68 -5.4758 1.00000 69 -5.4185 1.00000 70 -5.3911 1.00000 71 -5.3797 1.00000 72 -5.3120 1.00000 73 -5.3002 1.00000 74 -5.2902 1.00000 75 -5.2881 1.00000 76 -5.2233 1.00000 77 -5.2221 1.00000 78 -5.1041 1.00000 79 -5.0987 1.00000 80 -5.0032 1.00000 81 -4.9879 1.00000 82 -4.9391 1.00000 83 -4.9240 1.00000 84 -4.8970 1.00000 85 -4.8851 1.00000 86 -4.8651 1.00000 87 -4.8357 1.00000 88 -4.7842 1.00000 89 -4.7763 1.00000 90 -4.7574 1.00000 91 -4.7517 1.00000 92 -4.7324 1.00000 93 -4.7171 1.00000 94 -4.6992 1.00000 95 -4.6877 1.00000 96 -4.6718 1.00000 97 -4.6427 1.00000 98 -4.5961 1.00000 99 -4.5800 1.00000 100 -4.5447 1.00000 101 -4.5226 1.00000 102 -4.4804 1.00000 103 -4.4748 1.00000 104 -4.4651 1.00000 105 -4.4433 1.00000 106 -4.4334 1.00000 107 -4.4106 1.00000 108 -4.3991 1.00000 109 -4.3679 1.00000 110 -4.3250 1.00000 111 -4.3153 1.00000 112 -4.2843 1.00000 113 -4.2738 1.00000 114 -4.2542 1.00000 115 -4.2317 1.00000 116 -4.2013 1.00000 117 -4.1927 1.00000 118 -4.1553 1.00000 119 -4.0907 1.00000 120 -4.0644 1.00000 121 -4.0616 1.00000 122 -4.0472 1.00000 123 -4.0211 1.00000 124 -4.0114 1.00000 125 -3.9533 1.00000 126 -3.9396 1.00000 127 -3.8745 1.00000 128 -3.8609 1.00000 129 -3.8588 1.00000 130 -3.8527 1.00000 131 -3.8334 1.00000 132 -3.8138 1.00000 133 -3.7657 1.00000 134 -3.7557 1.00000 135 -3.7506 1.00000 136 -3.7445 1.00000 137 -3.7367 1.00000 138 -3.7049 1.00000 139 -3.6872 1.00000 140 -3.6754 1.00000 141 -3.6563 1.00000 142 -3.6492 1.00000 143 -3.6325 1.00000 144 -3.6247 1.00000 145 -3.5932 1.00000 146 -3.5840 1.00000 147 -3.5542 1.00000 148 -3.4741 1.00000 149 -3.4630 1.00000 150 -3.4520 1.00000 151 -3.4470 1.00000 152 -3.4410 1.00000 153 -3.4336 1.00000 154 -3.4112 1.00000 155 -3.3937 1.00000 156 -3.3635 1.00000 157 -3.3533 1.00000 158 -3.3506 1.00000 159 -3.3257 1.00000 160 -3.3204 1.00000 161 -3.3064 1.00000 162 -3.2896 1.00000 163 -3.2708 1.00000 164 -3.2529 1.00000 165 -3.2391 1.00000 166 -3.2364 1.00000 167 -3.2285 1.00000 168 -3.2121 1.00000 169 -3.1945 1.00000 170 -3.1791 1.00000 171 -3.1729 1.00000 172 -3.1591 1.00000 173 -3.1300 1.00000 174 -3.1217 1.00000 175 -3.1066 1.00000 176 -3.0884 1.00000 177 -3.0792 1.00000 178 -3.0736 1.00000 179 -3.0634 1.00000 180 -3.0486 1.00000 181 -3.0408 1.00000 182 -3.0252 1.00000 183 -3.0087 1.00000 184 -2.9771 1.00000 185 -2.9575 1.00000 186 -2.9465 1.00000 187 -2.9332 1.00000 188 -2.9198 1.00000 189 -2.9157 1.00000 190 -2.9041 1.00000 191 -2.8909 1.00000 192 -2.8894 1.00000 193 -2.8822 1.00000 194 -2.8746 1.00000 195 -2.8664 1.00000 196 -2.8512 1.00000 197 -2.8475 1.00000 198 -2.8403 1.00000 199 -2.7933 1.00000 200 -2.7745 1.00000 201 -2.7394 1.00000 202 -2.6918 1.00000 203 -2.6672 1.00000 204 -2.6323 1.00000 205 -2.5977 1.00000 206 -2.5850 1.00000 207 -2.5768 1.00000 208 -2.5636 1.00000 209 -2.5443 1.00000 210 -2.4813 1.00000 211 -2.4638 1.00000 212 -2.4611 1.00000 213 -2.4537 1.00000 214 -2.4435 1.00000 215 -2.4244 1.00000 216 -2.3030 1.00000 217 -2.2942 1.00000 218 -2.2871 1.00000 219 -2.2780 1.00000 220 -2.2514 1.00000 221 -2.2298 1.00000 222 -2.1313 1.00000 223 -2.1285 1.00000 224 -2.1240 1.00000 225 -2.1180 1.00000 226 -2.1118 1.00000 227 -2.1097 1.00000 228 -2.1059 1.00000 229 -2.0926 1.00000 230 -2.0816 1.00000 231 -2.0776 1.00000 232 -2.0604 1.00000 233 -2.0435 1.00000 234 -2.0236 1.00000 235 -2.0086 1.00000 236 -1.9988 1.00000 237 -1.9896 1.00000 238 -1.9210 1.00000 239 -1.9114 1.00000 240 -1.9032 1.00000 241 -1.8930 1.00000 242 -1.8616 1.00000 243 -1.8464 1.00000 244 -1.8084 1.00000 245 -1.7748 1.00000 246 -1.7356 1.00000 247 -1.7106 1.00000 248 -1.6839 1.00000 249 -1.6667 1.00000 250 -1.6615 1.00000 251 -1.6415 1.00000 252 -1.6237 1.00000 253 -1.5558 1.00000 254 -1.5345 1.00000 255 -1.5266 1.00000 256 -1.4986 1.00000 257 -1.4561 1.00000 258 -1.4495 1.00000 259 -1.3694 1.00000 260 -1.3463 1.00000 261 -1.3407 1.00000 262 -1.3261 1.00000 263 -1.3133 1.00000 264 -1.3072 1.00000 265 -1.2931 1.00000 266 -1.2578 1.00000 267 -1.2486 1.00000 268 -1.1792 1.00000 269 -1.1598 1.00000 270 -1.1417 1.00000 271 -1.1379 1.00000 272 -1.1255 1.00000 273 -1.1198 1.00000 274 -1.0865 1.00000 275 -1.0676 1.00000 276 -1.0612 1.00000 277 -1.0543 1.00000 278 -1.0474 1.00000 279 -1.0431 1.00000 280 -1.0337 1.00000 281 -1.0113 1.00000 282 -1.0070 1.00000 283 -0.9761 1.00000 284 -0.9653 1.00000 285 -0.9519 1.00000 286 -0.9258 1.00000 287 -0.9163 1.00000 288 -0.8946 1.00000 289 -0.8789 1.00000 290 -0.8503 1.00000 291 -0.8399 1.00000 292 -0.7988 1.00000 293 -0.7843 1.00000 294 -0.7823 1.00000 295 -0.7789 1.00000 296 -0.7699 1.00000 297 -0.7282 1.00000 298 -0.6266 1.00000 299 -0.6183 1.00000 300 -0.5808 1.00000 301 -0.5683 1.00000 302 -0.5603 1.00000 303 -0.5542 1.00000 304 -0.5271 1.00000 305 -0.5084 1.00000 306 -0.4897 1.00000 307 -0.4511 1.00000 308 -0.4423 1.00000 309 -0.4244 1.00000 310 -0.3974 1.00000 311 -0.3788 1.00000 312 -0.3735 1.00000 313 -0.3577 1.00000 314 -0.3258 1.00000 315 -0.3135 1.00000 316 -0.3095 1.00000 317 -0.2689 1.00000 318 -0.2605 1.00000 319 -0.2557 1.00000 320 -0.2306 1.00000 321 -0.2033 1.00000 322 -0.1904 1.00000 323 -0.1606 1.00000 324 -0.1521 1.00000 325 -0.1378 1.00000 326 -0.1331 1.00000 327 -0.1261 1.00000 328 -0.1176 1.00001 329 -0.1094 1.00002 330 -0.0802 1.00058 331 -0.0772 1.00077 332 -0.0705 1.00140 333 -0.0637 1.00249 334 -0.0570 1.00419 335 -0.0503 1.00674 336 -0.0287 1.02216 337 0.0407 0.68980 338 0.0597 0.37676 339 0.0657 0.28191 340 0.0705 0.21393 341 0.1059 -0.03111 342 0.1177 -0.03448 343 0.1199 -0.03336 344 0.1301 -0.02511 345 0.1352 -0.02041 346 0.1409 -0.01549 347 0.1449 -0.01251 348 0.1668 -0.00280 349 0.1682 -0.00250 350 0.2830 -0.00000 351 0.3257 -0.00000 352 0.3374 -0.00000 353 0.3560 -0.00000 354 0.3607 -0.00000 355 0.3847 -0.00000 356 0.3908 -0.00000 357 0.4001 -0.00000 358 0.5979 -0.00000 359 0.7081 -0.00000 360 0.7268 -0.00000 361 0.7307 -0.00000 362 0.8217 -0.00000 363 0.8675 -0.00000 364 0.9053 -0.00000 365 0.9211 -0.00000 366 0.9944 -0.00000 367 1.5326 0.00000 368 1.6662 0.00000 369 1.6711 0.00000 370 1.7471 0.00000 371 1.8301 0.00000 372 1.9279 0.00000 373 1.9871 0.00000 374 2.0353 0.00000 375 2.0392 0.00000 376 2.1235 0.00000 377 2.2087 0.00000 378 2.3661 0.00000 379 2.3719 0.00000 380 2.5466 0.00000 381 2.5571 0.00000 382 2.9920 0.00000 383 3.0248 0.00000 384 3.0533 0.00000 385 3.0882 0.00000 386 3.2329 0.00000 387 3.3195 0.00000 388 3.5809 0.00000 389 3.5842 0.00000 390 3.6153 0.00000 391 3.6400 0.00000 392 3.9982 0.00000 393 4.0160 0.00000 394 4.0793 0.00000 395 4.1992 0.00000 396 4.2335 0.00000 397 4.3100 0.00000 398 4.3611 0.00000 399 4.3899 0.00000 400 4.5006 0.00000 401 4.5290 0.00000 402 4.6320 0.00000 403 4.8323 0.00000 404 5.3060 0.00000 405 5.3143 0.00000 406 5.3488 0.00000 407 5.4446 0.00000 408 5.4990 0.00000 409 5.5338 0.00000 410 5.5699 0.00000 411 5.6351 0.00000 412 5.6725 0.00000 413 5.7187 0.00000 414 5.7517 0.00000 415 5.7701 0.00000 416 5.8135 0.00000 417 5.9526 0.00000 418 5.9842 0.00000 419 6.0082 0.00000 420 6.0719 0.00000 421 6.1308 0.00000 422 6.1836 0.00000 423 6.2278 0.00000 424 6.2440 0.00000 425 6.2510 0.00000 426 6.2641 0.00000 427 6.3080 0.00000 428 6.3248 0.00000 429 6.3399 0.00000 430 6.3809 0.00000 431 6.4227 0.00000 432 6.6066 0.00000 433 6.6600 0.00000 434 6.7268 0.00000 435 6.8110 0.00000 436 6.8463 0.00000 437 6.9012 0.00000 438 6.9561 0.00000 439 6.9931 0.00000 440 7.0202 0.00000 441 7.0293 0.00000 442 7.0507 0.00000 443 7.0917 0.00000 444 7.1188 0.00000 445 7.1498 0.00000 446 7.1964 0.00000 447 7.2061 0.00000 448 7.3000 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2723 1.00000 2 -21.8852 1.00000 3 -21.2408 1.00000 4 -20.4988 1.00000 5 -11.3062 1.00000 6 -9.3116 1.00000 7 -8.9975 1.00000 8 -8.6265 1.00000 9 -8.3740 1.00000 10 -8.0173 1.00000 11 -8.0149 1.00000 12 -7.9487 1.00000 13 -7.6318 1.00000 14 -7.5315 1.00000 15 -7.3928 1.00000 16 -7.3098 1.00000 17 -7.1273 1.00000 18 -7.1259 1.00000 19 -6.9998 1.00000 20 -6.8376 1.00000 21 -6.7967 1.00000 22 -6.7944 1.00000 23 -6.7833 1.00000 24 -6.7802 1.00000 25 -6.6119 1.00000 26 -6.6092 1.00000 27 -6.5554 1.00000 28 -6.4546 1.00000 29 -6.4524 1.00000 30 -6.4212 1.00000 31 -6.3889 1.00000 32 -6.3861 1.00000 33 -6.2920 1.00000 34 -6.2839 1.00000 35 -6.2572 1.00000 36 -6.1839 1.00000 37 -6.1697 1.00000 38 -6.1670 1.00000 39 -6.1270 1.00000 40 -6.0606 1.00000 41 -6.0505 1.00000 42 -6.0398 1.00000 43 -6.0239 1.00000 44 -6.0165 1.00000 45 -5.9160 1.00000 46 -5.9104 1.00000 47 -5.8894 1.00000 48 -5.8433 1.00000 49 -5.8086 1.00000 50 -5.8045 1.00000 51 -5.7424 1.00000 52 -5.7396 1.00000 53 -5.7160 1.00000 54 -5.7114 1.00000 55 -5.6927 1.00000 56 -5.6867 1.00000 57 -5.6696 1.00000 58 -5.6565 1.00000 59 -5.6517 1.00000 60 -5.6481 1.00000 61 -5.6388 1.00000 62 -5.6367 1.00000 63 -5.6320 1.00000 64 -5.6245 1.00000 65 -5.5586 1.00000 66 -5.5510 1.00000 67 -5.4813 1.00000 68 -5.4784 1.00000 69 -5.4160 1.00000 70 -5.3896 1.00000 71 -5.3836 1.00000 72 -5.3113 1.00000 73 -5.3023 1.00000 74 -5.2918 1.00000 75 -5.2882 1.00000 76 -5.2244 1.00000 77 -5.2222 1.00000 78 -5.1041 1.00000 79 -5.1026 1.00000 80 -4.9991 1.00000 81 -4.9878 1.00000 82 -4.9267 1.00000 83 -4.9239 1.00000 84 -4.8957 1.00000 85 -4.8875 1.00000 86 -4.8717 1.00000 87 -4.8447 1.00000 88 -4.7824 1.00000 89 -4.7799 1.00000 90 -4.7593 1.00000 91 -4.7488 1.00000 92 -4.7279 1.00000 93 -4.7077 1.00000 94 -4.7019 1.00000 95 -4.6831 1.00000 96 -4.6746 1.00000 97 -4.6580 1.00000 98 -4.5873 1.00000 99 -4.5819 1.00000 100 -4.5408 1.00000 101 -4.5227 1.00000 102 -4.4974 1.00000 103 -4.4751 1.00000 104 -4.4605 1.00000 105 -4.4419 1.00000 106 -4.4392 1.00000 107 -4.4222 1.00000 108 -4.3981 1.00000 109 -4.3387 1.00000 110 -4.3216 1.00000 111 -4.3192 1.00000 112 -4.2883 1.00000 113 -4.2772 1.00000 114 -4.2571 1.00000 115 -4.2183 1.00000 116 -4.2022 1.00000 117 -4.1984 1.00000 118 -4.1551 1.00000 119 -4.0933 1.00000 120 -4.0646 1.00000 121 -4.0552 1.00000 122 -4.0492 1.00000 123 -4.0206 1.00000 124 -4.0122 1.00000 125 -3.9554 1.00000 126 -3.9398 1.00000 127 -3.8743 1.00000 128 -3.8643 1.00000 129 -3.8591 1.00000 130 -3.8459 1.00000 131 -3.8232 1.00000 132 -3.8144 1.00000 133 -3.7616 1.00000 134 -3.7570 1.00000 135 -3.7503 1.00000 136 -3.7476 1.00000 137 -3.7370 1.00000 138 -3.7095 1.00000 139 -3.6883 1.00000 140 -3.6761 1.00000 141 -3.6606 1.00000 142 -3.6482 1.00000 143 -3.6319 1.00000 144 -3.6247 1.00000 145 -3.5939 1.00000 146 -3.5706 1.00000 147 -3.5538 1.00000 148 -3.4742 1.00000 149 -3.4620 1.00000 150 -3.4558 1.00000 151 -3.4487 1.00000 152 -3.4426 1.00000 153 -3.4338 1.00000 154 -3.4136 1.00000 155 -3.3864 1.00000 156 -3.3635 1.00000 157 -3.3521 1.00000 158 -3.3348 1.00000 159 -3.3232 1.00000 160 -3.3133 1.00000 161 -3.2991 1.00000 162 -3.2866 1.00000 163 -3.2785 1.00000 164 -3.2542 1.00000 165 -3.2439 1.00000 166 -3.2365 1.00000 167 -3.2328 1.00000 168 -3.2048 1.00000 169 -3.1962 1.00000 170 -3.1802 1.00000 171 -3.1762 1.00000 172 -3.1618 1.00000 173 -3.1241 1.00000 174 -3.1190 1.00000 175 -3.0982 1.00000 176 -3.0873 1.00000 177 -3.0810 1.00000 178 -3.0756 1.00000 179 -3.0662 1.00000 180 -3.0571 1.00000 181 -3.0388 1.00000 182 -3.0301 1.00000 183 -3.0190 1.00000 184 -2.9706 1.00000 185 -2.9593 1.00000 186 -2.9507 1.00000 187 -2.9358 1.00000 188 -2.9215 1.00000 189 -2.9190 1.00000 190 -2.9003 1.00000 191 -2.8918 1.00000 192 -2.8837 1.00000 193 -2.8794 1.00000 194 -2.8726 1.00000 195 -2.8661 1.00000 196 -2.8548 1.00000 197 -2.8452 1.00000 198 -2.8403 1.00000 199 -2.7956 1.00000 200 -2.7756 1.00000 201 -2.7585 1.00000 202 -2.6770 1.00000 203 -2.6715 1.00000 204 -2.6611 1.00000 205 -2.5942 1.00000 206 -2.5899 1.00000 207 -2.5740 1.00000 208 -2.5677 1.00000 209 -2.5315 1.00000 210 -2.5147 1.00000 211 -2.4654 1.00000 212 -2.4616 1.00000 213 -2.4543 1.00000 214 -2.4309 1.00000 215 -2.3943 1.00000 216 -2.3020 1.00000 217 -2.2887 1.00000 218 -2.2864 1.00000 219 -2.2796 1.00000 220 -2.2772 1.00000 221 -2.2360 1.00000 222 -2.1321 1.00000 223 -2.1307 1.00000 224 -2.1229 1.00000 225 -2.1185 1.00000 226 -2.1138 1.00000 227 -2.1114 1.00000 228 -2.1064 1.00000 229 -2.1015 1.00000 230 -2.0821 1.00000 231 -2.0761 1.00000 232 -2.0596 1.00000 233 -2.0426 1.00000 234 -2.0136 1.00000 235 -2.0087 1.00000 236 -1.9954 1.00000 237 -1.9852 1.00000 238 -1.9188 1.00000 239 -1.9139 1.00000 240 -1.9018 1.00000 241 -1.8996 1.00000 242 -1.8574 1.00000 243 -1.8428 1.00000 244 -1.7923 1.00000 245 -1.7577 1.00000 246 -1.7358 1.00000 247 -1.7065 1.00000 248 -1.6997 1.00000 249 -1.6686 1.00000 250 -1.6482 1.00000 251 -1.6391 1.00000 252 -1.6298 1.00000 253 -1.5550 1.00000 254 -1.5447 1.00000 255 -1.5239 1.00000 256 -1.5166 1.00000 257 -1.4540 1.00000 258 -1.4496 1.00000 259 -1.3650 1.00000 260 -1.3538 1.00000 261 -1.3444 1.00000 262 -1.3265 1.00000 263 -1.3107 1.00000 264 -1.3068 1.00000 265 -1.2853 1.00000 266 -1.2564 1.00000 267 -1.2500 1.00000 268 -1.1729 1.00000 269 -1.1635 1.00000 270 -1.1378 1.00000 271 -1.1353 1.00000 272 -1.1217 1.00000 273 -1.1187 1.00000 274 -1.0867 1.00000 275 -1.0820 1.00000 276 -1.0618 1.00000 277 -1.0545 1.00000 278 -1.0517 1.00000 279 -1.0416 1.00000 280 -1.0384 1.00000 281 -1.0117 1.00000 282 -1.0061 1.00000 283 -0.9838 1.00000 284 -0.9749 1.00000 285 -0.9457 1.00000 286 -0.9298 1.00000 287 -0.9224 1.00000 288 -0.8906 1.00000 289 -0.8710 1.00000 290 -0.8475 1.00000 291 -0.8398 1.00000 292 -0.7976 1.00000 293 -0.7865 1.00000 294 -0.7815 1.00000 295 -0.7759 1.00000 296 -0.7658 1.00000 297 -0.7455 1.00000 298 -0.6311 1.00000 299 -0.6166 1.00000 300 -0.5828 1.00000 301 -0.5695 1.00000 302 -0.5601 1.00000 303 -0.5433 1.00000 304 -0.5185 1.00000 305 -0.5103 1.00000 306 -0.4872 1.00000 307 -0.4562 1.00000 308 -0.4443 1.00000 309 -0.4255 1.00000 310 -0.3849 1.00000 311 -0.3791 1.00000 312 -0.3680 1.00000 313 -0.3577 1.00000 314 -0.3269 1.00000 315 -0.3114 1.00000 316 -0.3053 1.00000 317 -0.2730 1.00000 318 -0.2592 1.00000 319 -0.2548 1.00000 320 -0.2311 1.00000 321 -0.1984 1.00000 322 -0.1923 1.00000 323 -0.1639 1.00000 324 -0.1577 1.00000 325 -0.1356 1.00000 326 -0.1336 1.00000 327 -0.1243 1.00000 328 -0.1148 1.00001 329 -0.1095 1.00002 330 -0.0828 1.00045 331 -0.0753 1.00092 332 -0.0700 1.00147 333 -0.0671 1.00189 334 -0.0519 1.00605 335 -0.0446 1.00971 336 -0.0185 1.03117 337 0.0421 0.66889 338 0.0590 0.38681 339 0.0673 0.25795 340 0.0737 0.17143 341 0.1083 -0.03352 342 0.1176 -0.03453 343 0.1193 -0.03371 344 0.1285 -0.02657 345 0.1337 -0.02177 346 0.1362 -0.01955 347 0.1454 -0.01217 348 0.1670 -0.00275 349 0.1687 -0.00241 350 0.2979 -0.00000 351 0.3057 -0.00000 352 0.3269 -0.00000 353 0.3582 -0.00000 354 0.3628 -0.00000 355 0.3860 -0.00000 356 0.3980 -0.00000 357 0.4008 -0.00000 358 0.5895 -0.00000 359 0.7078 -0.00000 360 0.7265 -0.00000 361 0.7307 -0.00000 362 0.8399 -0.00000 363 0.8592 -0.00000 364 0.9090 -0.00000 365 0.9260 -0.00000 366 0.9921 -0.00000 367 1.5324 0.00000 368 1.6659 0.00000 369 1.6671 0.00000 370 1.7393 0.00000 371 1.8358 0.00000 372 1.9436 0.00000 373 1.9762 0.00000 374 2.0355 0.00000 375 2.0359 0.00000 376 2.1458 0.00000 377 2.2060 0.00000 378 2.3593 0.00000 379 2.3690 0.00000 380 2.5410 0.00000 381 2.5499 0.00000 382 2.9990 0.00000 383 3.0219 0.00000 384 3.0484 0.00000 385 3.0795 0.00000 386 3.2237 0.00000 387 3.3264 0.00000 388 3.5800 0.00000 389 3.5839 0.00000 390 3.6047 0.00000 391 3.6317 0.00000 392 3.9991 0.00000 393 4.0369 0.00000 394 4.0620 0.00000 395 4.2023 0.00000 396 4.2264 0.00000 397 4.3129 0.00000 398 4.3614 0.00000 399 4.3747 0.00000 400 4.5137 0.00000 401 4.5298 0.00000 402 4.6717 0.00000 403 4.9221 0.00000 404 5.1724 0.00000 405 5.3100 0.00000 406 5.3159 0.00000 407 5.3427 0.00000 408 5.4512 0.00000 409 5.5179 0.00000 410 5.5645 0.00000 411 5.6245 0.00000 412 5.6745 0.00000 413 5.7323 0.00000 414 5.7644 0.00000 415 5.8186 0.00000 416 5.9178 0.00000 417 5.9734 0.00000 418 5.9880 0.00000 419 6.0451 0.00000 420 6.1174 0.00000 421 6.1794 0.00000 422 6.1992 0.00000 423 6.2171 0.00000 424 6.2464 0.00000 425 6.2523 0.00000 426 6.2638 0.00000 427 6.2957 0.00000 428 6.3152 0.00000 429 6.3314 0.00000 430 6.3721 0.00000 431 6.4071 0.00000 432 6.5834 0.00000 433 6.6766 0.00000 434 6.7496 0.00000 435 6.8273 0.00000 436 6.8652 0.00000 437 6.9236 0.00000 438 6.9603 0.00000 439 6.9880 0.00000 440 7.0141 0.00000 441 7.0356 0.00000 442 7.0587 0.00000 443 7.0674 0.00000 444 7.1258 0.00000 445 7.1484 0.00000 446 7.1813 0.00000 447 7.2053 0.00000 448 7.2578 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.2723 1.00000 2 -21.8852 1.00000 3 -21.2407 1.00000 4 -20.4988 1.00000 5 -11.3062 1.00000 6 -9.3119 1.00000 7 -8.9976 1.00000 8 -8.6266 1.00000 9 -8.3733 1.00000 10 -8.0172 1.00000 11 -8.0162 1.00000 12 -7.9482 1.00000 13 -7.6320 1.00000 14 -7.5317 1.00000 15 -7.3939 1.00000 16 -7.3056 1.00000 17 -7.1271 1.00000 18 -7.1254 1.00000 19 -7.0001 1.00000 20 -6.8364 1.00000 21 -6.7976 1.00000 22 -6.7933 1.00000 23 -6.7889 1.00000 24 -6.7835 1.00000 25 -6.6133 1.00000 26 -6.6102 1.00000 27 -6.5546 1.00000 28 -6.4556 1.00000 29 -6.4517 1.00000 30 -6.4158 1.00000 31 -6.3884 1.00000 32 -6.3859 1.00000 33 -6.2985 1.00000 34 -6.2840 1.00000 35 -6.2549 1.00000 36 -6.1900 1.00000 37 -6.1717 1.00000 38 -6.1631 1.00000 39 -6.1100 1.00000 40 -6.0607 1.00000 41 -6.0549 1.00000 42 -6.0364 1.00000 43 -6.0222 1.00000 44 -6.0101 1.00000 45 -5.9164 1.00000 46 -5.9115 1.00000 47 -5.8959 1.00000 48 -5.8580 1.00000 49 -5.8104 1.00000 50 -5.8028 1.00000 51 -5.7394 1.00000 52 -5.7369 1.00000 53 -5.7133 1.00000 54 -5.7096 1.00000 55 -5.6910 1.00000 56 -5.6830 1.00000 57 -5.6709 1.00000 58 -5.6623 1.00000 59 -5.6518 1.00000 60 -5.6473 1.00000 61 -5.6403 1.00000 62 -5.6352 1.00000 63 -5.6322 1.00000 64 -5.6289 1.00000 65 -5.5559 1.00000 66 -5.5459 1.00000 67 -5.4828 1.00000 68 -5.4777 1.00000 69 -5.4176 1.00000 70 -5.3894 1.00000 71 -5.3848 1.00000 72 -5.3075 1.00000 73 -5.3041 1.00000 74 -5.2914 1.00000 75 -5.2877 1.00000 76 -5.2237 1.00000 77 -5.2228 1.00000 78 -5.1034 1.00000 79 -5.0995 1.00000 80 -4.9986 1.00000 81 -4.9854 1.00000 82 -4.9528 1.00000 83 -4.9327 1.00000 84 -4.8942 1.00000 85 -4.8733 1.00000 86 -4.8713 1.00000 87 -4.8427 1.00000 88 -4.7819 1.00000 89 -4.7769 1.00000 90 -4.7606 1.00000 91 -4.7548 1.00000 92 -4.7219 1.00000 93 -4.7138 1.00000 94 -4.6969 1.00000 95 -4.6827 1.00000 96 -4.6739 1.00000 97 -4.6451 1.00000 98 -4.5994 1.00000 99 -4.5768 1.00000 100 -4.5450 1.00000 101 -4.5170 1.00000 102 -4.4782 1.00000 103 -4.4734 1.00000 104 -4.4689 1.00000 105 -4.4444 1.00000 106 -4.4384 1.00000 107 -4.4080 1.00000 108 -4.3984 1.00000 109 -4.3655 1.00000 110 -4.3228 1.00000 111 -4.3154 1.00000 112 -4.2879 1.00000 113 -4.2796 1.00000 114 -4.2531 1.00000 115 -4.2285 1.00000 116 -4.2016 1.00000 117 -4.1898 1.00000 118 -4.1563 1.00000 119 -4.0871 1.00000 120 -4.0690 1.00000 121 -4.0642 1.00000 122 -4.0470 1.00000 123 -4.0216 1.00000 124 -4.0138 1.00000 125 -3.9522 1.00000 126 -3.9409 1.00000 127 -3.8747 1.00000 128 -3.8637 1.00000 129 -3.8572 1.00000 130 -3.8529 1.00000 131 -3.8238 1.00000 132 -3.8090 1.00000 133 -3.7753 1.00000 134 -3.7602 1.00000 135 -3.7508 1.00000 136 -3.7404 1.00000 137 -3.7308 1.00000 138 -3.7026 1.00000 139 -3.6852 1.00000 140 -3.6784 1.00000 141 -3.6658 1.00000 142 -3.6514 1.00000 143 -3.6317 1.00000 144 -3.6265 1.00000 145 -3.5988 1.00000 146 -3.5807 1.00000 147 -3.5524 1.00000 148 -3.4738 1.00000 149 -3.4608 1.00000 150 -3.4528 1.00000 151 -3.4479 1.00000 152 -3.4405 1.00000 153 -3.4332 1.00000 154 -3.4134 1.00000 155 -3.3836 1.00000 156 -3.3638 1.00000 157 -3.3536 1.00000 158 -3.3360 1.00000 159 -3.3243 1.00000 160 -3.3162 1.00000 161 -3.3050 1.00000 162 -3.2844 1.00000 163 -3.2745 1.00000 164 -3.2543 1.00000 165 -3.2470 1.00000 166 -3.2379 1.00000 167 -3.2331 1.00000 168 -3.2074 1.00000 169 -3.1994 1.00000 170 -3.1856 1.00000 171 -3.1789 1.00000 172 -3.1557 1.00000 173 -3.1239 1.00000 174 -3.1122 1.00000 175 -3.1057 1.00000 176 -3.0898 1.00000 177 -3.0863 1.00000 178 -3.0719 1.00000 179 -3.0611 1.00000 180 -3.0473 1.00000 181 -3.0422 1.00000 182 -3.0267 1.00000 183 -3.0055 1.00000 184 -2.9719 1.00000 185 -2.9597 1.00000 186 -2.9531 1.00000 187 -2.9343 1.00000 188 -2.9212 1.00000 189 -2.9179 1.00000 190 -2.9036 1.00000 191 -2.8928 1.00000 192 -2.8821 1.00000 193 -2.8802 1.00000 194 -2.8685 1.00000 195 -2.8615 1.00000 196 -2.8552 1.00000 197 -2.8483 1.00000 198 -2.8361 1.00000 199 -2.7870 1.00000 200 -2.7744 1.00000 201 -2.7507 1.00000 202 -2.6825 1.00000 203 -2.6753 1.00000 204 -2.6429 1.00000 205 -2.5919 1.00000 206 -2.5855 1.00000 207 -2.5737 1.00000 208 -2.5647 1.00000 209 -2.5450 1.00000 210 -2.5183 1.00000 211 -2.4702 1.00000 212 -2.4651 1.00000 213 -2.4547 1.00000 214 -2.4301 1.00000 215 -2.4141 1.00000 216 -2.3031 1.00000 217 -2.2935 1.00000 218 -2.2886 1.00000 219 -2.2858 1.00000 220 -2.2497 1.00000 221 -2.2377 1.00000 222 -2.1324 1.00000 223 -2.1290 1.00000 224 -2.1205 1.00000 225 -2.1184 1.00000 226 -2.1144 1.00000 227 -2.1085 1.00000 228 -2.1030 1.00000 229 -2.1015 1.00000 230 -2.0887 1.00000 231 -2.0718 1.00000 232 -2.0533 1.00000 233 -2.0431 1.00000 234 -2.0169 1.00000 235 -2.0093 1.00000 236 -1.9973 1.00000 237 -1.9898 1.00000 238 -1.9229 1.00000 239 -1.9171 1.00000 240 -1.8954 1.00000 241 -1.8823 1.00000 242 -1.8588 1.00000 243 -1.8402 1.00000 244 -1.8224 1.00000 245 -1.7547 1.00000 246 -1.7345 1.00000 247 -1.7014 1.00000 248 -1.6952 1.00000 249 -1.6666 1.00000 250 -1.6495 1.00000 251 -1.6456 1.00000 252 -1.6366 1.00000 253 -1.5550 1.00000 254 -1.5438 1.00000 255 -1.5208 1.00000 256 -1.5120 1.00000 257 -1.4531 1.00000 258 -1.4489 1.00000 259 -1.3714 1.00000 260 -1.3499 1.00000 261 -1.3442 1.00000 262 -1.3242 1.00000 263 -1.3171 1.00000 264 -1.3040 1.00000 265 -1.2914 1.00000 266 -1.2590 1.00000 267 -1.2381 1.00000 268 -1.1737 1.00000 269 -1.1548 1.00000 270 -1.1422 1.00000 271 -1.1364 1.00000 272 -1.1315 1.00000 273 -1.1168 1.00000 274 -1.0823 1.00000 275 -1.0790 1.00000 276 -1.0597 1.00000 277 -1.0529 1.00000 278 -1.0482 1.00000 279 -1.0388 1.00000 280 -1.0336 1.00000 281 -1.0103 1.00000 282 -1.0069 1.00000 283 -0.9824 1.00000 284 -0.9744 1.00000 285 -0.9407 1.00000 286 -0.9371 1.00000 287 -0.9181 1.00000 288 -0.8987 1.00000 289 -0.8831 1.00000 290 -0.8468 1.00000 291 -0.8440 1.00000 292 -0.7940 1.00000 293 -0.7848 1.00000 294 -0.7816 1.00000 295 -0.7778 1.00000 296 -0.7624 1.00000 297 -0.7354 1.00000 298 -0.6235 1.00000 299 -0.6117 1.00000 300 -0.6026 1.00000 301 -0.5734 1.00000 302 -0.5620 1.00000 303 -0.5490 1.00000 304 -0.5147 1.00000 305 -0.5077 1.00000 306 -0.4913 1.00000 307 -0.4545 1.00000 308 -0.4422 1.00000 309 -0.4221 1.00000 310 -0.3857 1.00000 311 -0.3796 1.00000 312 -0.3735 1.00000 313 -0.3559 1.00000 314 -0.3256 1.00000 315 -0.3150 1.00000 316 -0.3129 1.00000 317 -0.2698 1.00000 318 -0.2589 1.00000 319 -0.2570 1.00000 320 -0.2321 1.00000 321 -0.2043 1.00000 322 -0.1882 1.00000 323 -0.1599 1.00000 324 -0.1520 1.00000 325 -0.1418 1.00000 326 -0.1352 1.00000 327 -0.1224 1.00000 328 -0.1174 1.00001 329 -0.1119 1.00002 330 -0.0826 1.00046 331 -0.0750 1.00095 332 -0.0685 1.00167 333 -0.0658 1.00210 334 -0.0604 1.00323 335 -0.0423 1.01118 336 -0.0264 1.02426 337 0.0433 0.64964 338 0.0587 0.39199 339 0.0676 0.25425 340 0.0737 0.17169 341 0.1092 -0.03418 342 0.1200 -0.03334 343 0.1275 -0.02743 344 0.1332 -0.02224 345 0.1346 -0.02095 346 0.1388 -0.01727 347 0.1421 -0.01461 348 0.1680 -0.00255 349 0.1687 -0.00241 350 0.3064 -0.00000 351 0.3251 -0.00000 352 0.3295 -0.00000 353 0.3500 -0.00000 354 0.3541 -0.00000 355 0.3855 -0.00000 356 0.3926 -0.00000 357 0.4010 -0.00000 358 0.5834 -0.00000 359 0.7130 -0.00000 360 0.7283 -0.00000 361 0.7290 -0.00000 362 0.8386 -0.00000 363 0.8591 -0.00000 364 0.9118 -0.00000 365 0.9158 -0.00000 366 0.9855 -0.00000 367 1.5327 0.00000 368 1.6660 0.00000 369 1.6716 0.00000 370 1.7310 0.00000 371 1.8437 0.00000 372 1.9459 0.00000 373 1.9733 0.00000 374 2.0342 0.00000 375 2.0376 0.00000 376 2.1411 0.00000 377 2.2109 0.00000 378 2.3580 0.00000 379 2.3681 0.00000 380 2.5417 0.00000 381 2.5515 0.00000 382 3.0026 0.00000 383 3.0325 0.00000 384 3.0507 0.00000 385 3.0729 0.00000 386 3.2156 0.00000 387 3.3419 0.00000 388 3.5815 0.00000 389 3.5844 0.00000 390 3.5983 0.00000 391 3.6429 0.00000 392 3.9988 0.00000 393 4.0362 0.00000 394 4.0664 0.00000 395 4.1718 0.00000 396 4.2428 0.00000 397 4.3130 0.00000 398 4.3495 0.00000 399 4.3762 0.00000 400 4.5125 0.00000 401 4.5288 0.00000 402 4.6700 0.00000 403 4.8921 0.00000 404 5.2025 0.00000 405 5.3033 0.00000 406 5.3148 0.00000 407 5.3973 0.00000 408 5.4485 0.00000 409 5.5171 0.00000 410 5.5772 0.00000 411 5.6406 0.00000 412 5.6874 0.00000 413 5.7347 0.00000 414 5.7609 0.00000 415 5.8156 0.00000 416 5.8510 0.00000 417 5.9640 0.00000 418 6.0121 0.00000 419 6.0331 0.00000 420 6.0830 0.00000 421 6.1767 0.00000 422 6.1960 0.00000 423 6.2100 0.00000 424 6.2444 0.00000 425 6.2500 0.00000 426 6.2603 0.00000 427 6.2829 0.00000 428 6.2880 0.00000 429 6.3498 0.00000 430 6.3671 0.00000 431 6.4185 0.00000 432 6.6110 0.00000 433 6.6768 0.00000 434 6.7294 0.00000 435 6.8087 0.00000 436 6.8794 0.00000 437 6.9198 0.00000 438 6.9606 0.00000 439 6.9851 0.00000 440 7.0120 0.00000 441 7.0236 0.00000 442 7.0404 0.00000 443 7.0838 0.00000 444 7.1271 0.00000 445 7.1652 0.00000 446 7.1939 0.00000 447 7.2199 0.00000 448 7.2742 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2724 1.00000 2 -21.8852 1.00000 3 -21.2408 1.00000 4 -20.4988 1.00000 5 -11.3062 1.00000 6 -9.0160 1.00000 7 -8.8449 1.00000 8 -8.8374 1.00000 9 -8.8292 1.00000 10 -8.3732 1.00000 11 -7.6341 1.00000 12 -7.5545 1.00000 13 -7.5040 1.00000 14 -7.4964 1.00000 15 -7.4842 1.00000 16 -7.3894 1.00000 17 -7.1473 1.00000 18 -7.1425 1.00000 19 -7.1410 1.00000 20 -6.6845 1.00000 21 -6.6820 1.00000 22 -6.6730 1.00000 23 -6.6644 1.00000 24 -6.6607 1.00000 25 -6.6587 1.00000 26 -6.4199 1.00000 27 -6.3945 1.00000 28 -6.3843 1.00000 29 -6.3694 1.00000 30 -6.3684 1.00000 31 -6.3622 1.00000 32 -6.3214 1.00000 33 -6.3122 1.00000 34 -6.3075 1.00000 35 -6.3052 1.00000 36 -6.3017 1.00000 37 -6.2991 1.00000 38 -6.2147 1.00000 39 -6.1728 1.00000 40 -6.1622 1.00000 41 -6.1595 1.00000 42 -6.1523 1.00000 43 -6.1488 1.00000 44 -6.1127 1.00000 45 -6.1083 1.00000 46 -6.1020 1.00000 47 -6.0388 1.00000 48 -5.8651 1.00000 49 -5.8620 1.00000 50 -5.8581 1.00000 51 -5.8570 1.00000 52 -5.8557 1.00000 53 -5.8501 1.00000 54 -5.7412 1.00000 55 -5.7349 1.00000 56 -5.7284 1.00000 57 -5.6823 1.00000 58 -5.6676 1.00000 59 -5.6632 1.00000 60 -5.6605 1.00000 61 -5.6551 1.00000 62 -5.6397 1.00000 63 -5.3846 1.00000 64 -5.3825 1.00000 65 -5.3724 1.00000 66 -5.3657 1.00000 67 -5.3612 1.00000 68 -5.3586 1.00000 69 -5.3557 1.00000 70 -5.3528 1.00000 71 -5.3444 1.00000 72 -5.3283 1.00000 73 -5.3179 1.00000 74 -5.3165 1.00000 75 -5.2297 1.00000 76 -5.2266 1.00000 77 -5.2189 1.00000 78 -5.2136 1.00000 79 -5.2107 1.00000 80 -5.2098 1.00000 81 -5.1133 1.00000 82 -5.0962 1.00000 83 -5.0864 1.00000 84 -4.9180 1.00000 85 -4.8924 1.00000 86 -4.8743 1.00000 87 -4.8340 1.00000 88 -4.8039 1.00000 89 -4.7601 1.00000 90 -4.7507 1.00000 91 -4.7431 1.00000 92 -4.7408 1.00000 93 -4.7377 1.00000 94 -4.7344 1.00000 95 -4.7207 1.00000 96 -4.7162 1.00000 97 -4.7123 1.00000 98 -4.7032 1.00000 99 -4.6969 1.00000 100 -4.5967 1.00000 101 -4.5955 1.00000 102 -4.5930 1.00000 103 -4.5013 1.00000 104 -4.4602 1.00000 105 -4.4073 1.00000 106 -4.4034 1.00000 107 -4.3939 1.00000 108 -4.3870 1.00000 109 -4.3816 1.00000 110 -4.3742 1.00000 111 -4.3286 1.00000 112 -4.2476 1.00000 113 -4.2437 1.00000 114 -4.2421 1.00000 115 -4.1338 1.00000 116 -4.1288 1.00000 117 -4.1044 1.00000 118 -4.0869 1.00000 119 -4.0326 1.00000 120 -4.0261 1.00000 121 -4.0226 1.00000 122 -4.0139 1.00000 123 -4.0104 1.00000 124 -4.0075 1.00000 125 -4.0036 1.00000 126 -4.0007 1.00000 127 -3.9979 1.00000 128 -3.9942 1.00000 129 -3.9854 1.00000 130 -3.9689 1.00000 131 -3.7561 1.00000 132 -3.7259 1.00000 133 -3.7162 1.00000 134 -3.7077 1.00000 135 -3.6938 1.00000 136 -3.6870 1.00000 137 -3.6856 1.00000 138 -3.6813 1.00000 139 -3.6546 1.00000 140 -3.6343 1.00000 141 -3.6231 1.00000 142 -3.5576 1.00000 143 -3.5508 1.00000 144 -3.5475 1.00000 145 -3.5409 1.00000 146 -3.5357 1.00000 147 -3.5276 1.00000 148 -3.4824 1.00000 149 -3.4593 1.00000 150 -3.4479 1.00000 151 -3.4412 1.00000 152 -3.4399 1.00000 153 -3.4358 1.00000 154 -3.4320 1.00000 155 -3.4286 1.00000 156 -3.4041 1.00000 157 -3.3879 1.00000 158 -3.3757 1.00000 159 -3.3739 1.00000 160 -3.3633 1.00000 161 -3.3604 1.00000 162 -3.3378 1.00000 163 -3.3139 1.00000 164 -3.3052 1.00000 165 -3.2935 1.00000 166 -3.2507 1.00000 167 -3.2360 1.00000 168 -3.2318 1.00000 169 -3.1882 1.00000 170 -3.1666 1.00000 171 -3.1632 1.00000 172 -3.1574 1.00000 173 -3.1506 1.00000 174 -3.1473 1.00000 175 -3.1411 1.00000 176 -3.1400 1.00000 177 -3.1365 1.00000 178 -3.1110 1.00000 179 -3.1050 1.00000 180 -3.0974 1.00000 181 -3.0763 1.00000 182 -3.0638 1.00000 183 -3.0603 1.00000 184 -3.0496 1.00000 185 -3.0323 1.00000 186 -3.0109 1.00000 187 -3.0045 1.00000 188 -2.9925 1.00000 189 -2.9741 1.00000 190 -2.9696 1.00000 191 -2.9222 1.00000 192 -2.9014 1.00000 193 -2.8822 1.00000 194 -2.8325 1.00000 195 -2.8271 1.00000 196 -2.8246 1.00000 197 -2.8153 1.00000 198 -2.7945 1.00000 199 -2.7240 1.00000 200 -2.7121 1.00000 201 -2.7071 1.00000 202 -2.7000 1.00000 203 -2.6768 1.00000 204 -2.6614 1.00000 205 -2.6411 1.00000 206 -2.5917 1.00000 207 -2.5608 1.00000 208 -2.5563 1.00000 209 -2.5305 1.00000 210 -2.5238 1.00000 211 -2.4353 1.00000 212 -2.4179 1.00000 213 -2.4044 1.00000 214 -2.1623 1.00000 215 -2.1601 1.00000 216 -2.1509 1.00000 217 -2.0841 1.00000 218 -2.0753 1.00000 219 -2.0725 1.00000 220 -2.0689 1.00000 221 -2.0639 1.00000 222 -2.0596 1.00000 223 -2.0406 1.00000 224 -2.0299 1.00000 225 -2.0227 1.00000 226 -1.9901 1.00000 227 -1.9750 1.00000 228 -1.9675 1.00000 229 -1.9590 1.00000 230 -1.9314 1.00000 231 -1.9291 1.00000 232 -1.9170 1.00000 233 -1.9144 1.00000 234 -1.9105 1.00000 235 -1.9066 1.00000 236 -1.8830 1.00000 237 -1.8746 1.00000 238 -1.8684 1.00000 239 -1.8133 1.00000 240 -1.8011 1.00000 241 -1.7925 1.00000 242 -1.7848 1.00000 243 -1.7722 1.00000 244 -1.7707 1.00000 245 -1.7619 1.00000 246 -1.7319 1.00000 247 -1.6789 1.00000 248 -1.6547 1.00000 249 -1.6513 1.00000 250 -1.6466 1.00000 251 -1.6406 1.00000 252 -1.6237 1.00000 253 -1.6189 1.00000 254 -1.6131 1.00000 255 -1.6026 1.00000 256 -1.5912 1.00000 257 -1.5647 1.00000 258 -1.5538 1.00000 259 -1.5487 1.00000 260 -1.5315 1.00000 261 -1.5108 1.00000 262 -1.3283 1.00000 263 -1.3000 1.00000 264 -1.2558 1.00000 265 -1.2093 1.00000 266 -1.2002 1.00000 267 -1.1922 1.00000 268 -1.1526 1.00000 269 -1.1477 1.00000 270 -1.1417 1.00000 271 -1.1371 1.00000 272 -1.1235 1.00000 273 -1.1147 1.00000 274 -1.0424 1.00000 275 -1.0361 1.00000 276 -1.0141 1.00000 277 -0.9416 1.00000 278 -0.9331 1.00000 279 -0.9306 1.00000 280 -0.9268 1.00000 281 -0.9239 1.00000 282 -0.9205 1.00000 283 -0.9085 1.00000 284 -0.8910 1.00000 285 -0.8726 1.00000 286 -0.8148 1.00000 287 -0.7973 1.00000 288 -0.7811 1.00000 289 -0.7750 1.00000 290 -0.7710 1.00000 291 -0.7681 1.00000 292 -0.7613 1.00000 293 -0.7581 1.00000 294 -0.7542 1.00000 295 -0.7477 1.00000 296 -0.7378 1.00000 297 -0.7281 1.00000 298 -0.7239 1.00000 299 -0.7176 1.00000 300 -0.7089 1.00000 301 -0.6679 1.00000 302 -0.6333 1.00000 303 -0.5918 1.00000 304 -0.5575 1.00000 305 -0.4786 1.00000 306 -0.4737 1.00000 307 -0.4670 1.00000 308 -0.4599 1.00000 309 -0.4542 1.00000 310 -0.4360 1.00000 311 -0.3608 1.00000 312 -0.3563 1.00000 313 -0.3510 1.00000 314 -0.2874 1.00000 315 -0.2806 1.00000 316 -0.2784 1.00000 317 -0.2773 1.00000 318 -0.2627 1.00000 319 -0.2576 1.00000 320 -0.2452 1.00000 321 -0.2433 1.00000 322 -0.2267 1.00000 323 -0.1898 1.00000 324 -0.1805 1.00000 325 -0.1779 1.00000 326 -0.1752 1.00000 327 -0.1701 1.00000 328 -0.1580 1.00000 329 -0.1389 1.00000 330 -0.1326 1.00000 331 -0.1267 1.00000 332 -0.1207 1.00001 333 -0.1164 1.00001 334 -0.1148 1.00001 335 -0.1127 1.00002 336 -0.1095 1.00002 337 -0.1026 1.00005 338 -0.0964 1.00011 339 -0.0893 1.00023 340 -0.0751 1.00094 341 -0.0693 1.00156 342 -0.0547 1.00495 343 -0.0014 1.03113 344 0.1154 -0.03525 345 0.1628 -0.00382 346 0.1662 -0.00295 347 0.1704 -0.00210 348 0.1735 -0.00161 349 0.1786 -0.00103 350 0.1922 -0.00028 351 0.2161 -0.00002 352 0.2261 -0.00001 353 0.2286 -0.00000 354 0.4983 -0.00000 355 0.5023 -0.00000 356 0.5143 -0.00000 357 0.5157 -0.00000 358 0.5198 -0.00000 359 0.5240 -0.00000 360 0.7289 -0.00000 361 0.7348 -0.00000 362 0.7423 -0.00000 363 0.7455 -0.00000 364 0.7499 -0.00000 365 0.7511 -0.00000 366 0.8495 -0.00000 367 0.8806 -0.00000 368 0.9082 -0.00000 369 1.2561 -0.00000 370 1.2772 -0.00000 371 1.3777 -0.00000 372 1.7563 0.00000 373 1.7779 0.00000 374 1.7840 0.00000 375 1.7900 0.00000 376 1.8362 0.00000 377 1.8989 0.00000 378 2.7819 0.00000 379 2.8053 0.00000 380 2.8559 0.00000 381 2.9361 0.00000 382 2.9780 0.00000 383 3.0510 0.00000 384 3.3524 0.00000 385 3.3548 0.00000 386 3.3624 0.00000 387 3.8213 0.00000 388 3.8333 0.00000 389 3.8380 0.00000 390 3.9924 0.00000 391 4.0445 0.00000 392 4.0618 0.00000 393 4.0667 0.00000 394 4.0804 0.00000 395 4.1029 0.00000 396 4.1754 0.00000 397 4.2901 0.00000 398 4.3033 0.00000 399 4.3232 0.00000 400 4.6960 0.00000 401 4.7045 0.00000 402 4.7184 0.00000 403 4.7389 0.00000 404 4.8168 0.00000 405 4.9526 0.00000 406 5.0014 0.00000 407 5.0082 0.00000 408 5.0974 0.00000 409 5.3532 0.00000 410 5.4575 0.00000 411 5.5410 0.00000 412 5.6206 0.00000 413 5.7253 0.00000 414 5.7472 0.00000 415 5.7635 0.00000 416 5.8427 0.00000 417 6.0079 0.00000 418 6.1173 0.00000 419 6.1399 0.00000 420 6.1519 0.00000 421 6.1546 0.00000 422 6.1785 0.00000 423 6.2343 0.00000 424 6.2571 0.00000 425 6.2870 0.00000 426 6.3262 0.00000 427 6.3932 0.00000 428 6.5192 0.00000 429 6.5701 0.00000 430 6.5905 0.00000 431 6.6314 0.00000 432 6.6699 0.00000 433 6.7002 0.00000 434 6.7117 0.00000 435 6.7724 0.00000 436 6.8068 0.00000 437 6.8672 0.00000 438 6.9039 0.00000 439 6.9178 0.00000 440 7.0957 0.00000 441 7.1122 0.00000 442 7.1774 0.00000 443 7.1944 0.00000 444 7.2487 0.00000 445 7.2909 0.00000 446 7.3235 0.00000 447 7.4995 0.00000 448 7.5461 0.00000 Fermi energy: 0.0522915039 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2715 1.00000 2 -21.8842 1.00000 3 -21.2410 1.00000 4 -20.4990 1.00000 5 -11.3040 1.00000 6 -9.5538 1.00000 7 -8.9977 1.00000 8 -8.3750 1.00000 9 -8.1866 1.00000 10 -7.7181 1.00000 11 -7.7174 1.00000 12 -7.7162 1.00000 13 -7.7090 1.00000 14 -7.7048 1.00000 15 -7.7044 1.00000 16 -7.6260 1.00000 17 -7.5292 1.00000 18 -7.3900 1.00000 19 -7.0792 1.00000 20 -7.0260 1.00000 21 -6.7840 1.00000 22 -6.7833 1.00000 23 -6.7800 1.00000 24 -6.6451 1.00000 25 -6.6403 1.00000 26 -6.6388 1.00000 27 -6.6358 1.00000 28 -6.6308 1.00000 29 -6.6217 1.00000 30 -6.6189 1.00000 31 -6.6148 1.00000 32 -6.6133 1.00000 33 -6.2054 1.00000 34 -6.1774 1.00000 35 -6.1749 1.00000 36 -6.1039 1.00000 37 -5.8881 1.00000 38 -5.8840 1.00000 39 -5.8791 1.00000 40 -5.8756 1.00000 41 -5.8710 1.00000 42 -5.8693 1.00000 43 -5.8668 1.00000 44 -5.8648 1.00000 45 -5.8638 1.00000 46 -5.8619 1.00000 47 -5.8596 1.00000 48 -5.8570 1.00000 49 -5.8538 1.00000 50 -5.8534 1.00000 51 -5.8409 1.00000 52 -5.7751 1.00000 53 -5.7679 1.00000 54 -5.7589 1.00000 55 -5.7125 1.00000 56 -5.7086 1.00000 57 -5.7067 1.00000 58 -5.7043 1.00000 59 -5.7017 1.00000 60 -5.6936 1.00000 61 -5.5311 1.00000 62 -5.5171 1.00000 63 -5.5135 1.00000 64 -5.5120 1.00000 65 -5.5061 1.00000 66 -5.5036 1.00000 67 -5.3951 1.00000 68 -5.3878 1.00000 69 -5.3849 1.00000 70 -5.3830 1.00000 71 -5.3808 1.00000 72 -5.3789 1.00000 73 -5.0524 1.00000 74 -5.0450 1.00000 75 -5.0385 1.00000 76 -5.0372 1.00000 77 -5.0358 1.00000 78 -5.0342 1.00000 79 -4.9724 1.00000 80 -4.9500 1.00000 81 -4.9413 1.00000 82 -4.9304 1.00000 83 -4.8879 1.00000 84 -4.8813 1.00000 85 -4.8738 1.00000 86 -4.8710 1.00000 87 -4.8676 1.00000 88 -4.8434 1.00000 89 -4.8378 1.00000 90 -4.8352 1.00000 91 -4.8316 1.00000 92 -4.8289 1.00000 93 -4.8257 1.00000 94 -4.8023 1.00000 95 -4.7210 1.00000 96 -4.5807 1.00000 97 -4.4398 1.00000 98 -4.4270 1.00000 99 -4.4224 1.00000 100 -4.4214 1.00000 101 -4.4151 1.00000 102 -4.3931 1.00000 103 -4.3771 1.00000 104 -4.3729 1.00000 105 -4.3712 1.00000 106 -4.3655 1.00000 107 -4.3630 1.00000 108 -4.3625 1.00000 109 -4.3599 1.00000 110 -4.3576 1.00000 111 -4.3565 1.00000 112 -4.3541 1.00000 113 -4.3476 1.00000 114 -4.2773 1.00000 115 -4.2349 1.00000 116 -4.2303 1.00000 117 -4.2280 1.00000 118 -4.2256 1.00000 119 -4.2213 1.00000 120 -4.1987 1.00000 121 -4.0830 1.00000 122 -3.9762 1.00000 123 -3.9499 1.00000 124 -3.9408 1.00000 125 -3.9381 1.00000 126 -3.9315 1.00000 127 -3.9270 1.00000 128 -3.9230 1.00000 129 -3.9212 1.00000 130 -3.8985 1.00000 131 -3.8510 1.00000 132 -3.8498 1.00000 133 -3.8460 1.00000 134 -3.8071 1.00000 135 -3.7916 1.00000 136 -3.7852 1.00000 137 -3.7823 1.00000 138 -3.7738 1.00000 139 -3.7699 1.00000 140 -3.7658 1.00000 141 -3.6523 1.00000 142 -3.6387 1.00000 143 -3.6355 1.00000 144 -3.6327 1.00000 145 -3.6298 1.00000 146 -3.6239 1.00000 147 -3.6163 1.00000 148 -3.6142 1.00000 149 -3.6095 1.00000 150 -3.5045 1.00000 151 -3.5032 1.00000 152 -3.4129 1.00000 153 -3.4052 1.00000 154 -3.4040 1.00000 155 -3.4009 1.00000 156 -3.3949 1.00000 157 -3.3897 1.00000 158 -3.3326 1.00000 159 -3.3127 1.00000 160 -3.3100 1.00000 161 -3.3043 1.00000 162 -3.2586 1.00000 163 -3.1512 1.00000 164 -3.1511 1.00000 165 -3.1485 1.00000 166 -3.1464 1.00000 167 -3.1404 1.00000 168 -3.1342 1.00000 169 -3.0535 1.00000 170 -3.0485 1.00000 171 -3.0467 1.00000 172 -3.0409 1.00000 173 -3.0325 1.00000 174 -3.0300 1.00000 175 -3.0185 1.00000 176 -2.9892 1.00000 177 -2.9871 1.00000 178 -2.9762 1.00000 179 -2.9681 1.00000 180 -2.9607 1.00000 181 -2.9552 1.00000 182 -2.9532 1.00000 183 -2.9510 1.00000 184 -2.9489 1.00000 185 -2.9451 1.00000 186 -2.9416 1.00000 187 -2.9388 1.00000 188 -2.9366 1.00000 189 -2.9336 1.00000 190 -2.9328 1.00000 191 -2.9292 1.00000 192 -2.9265 1.00000 193 -2.9194 1.00000 194 -2.9186 1.00000 195 -2.9113 1.00000 196 -2.8818 1.00000 197 -2.8204 1.00000 198 -2.8113 1.00000 199 -2.8074 1.00000 200 -2.8035 1.00000 201 -2.8001 1.00000 202 -2.7829 1.00000 203 -2.7655 1.00000 204 -2.7548 1.00000 205 -2.7416 1.00000 206 -2.7374 1.00000 207 -2.7297 1.00000 208 -2.6883 1.00000 209 -2.6721 1.00000 210 -2.6577 1.00000 211 -2.6508 1.00000 212 -2.6450 1.00000 213 -2.6338 1.00000 214 -2.6256 1.00000 215 -2.6200 1.00000 216 -2.6122 1.00000 217 -2.4362 1.00000 218 -2.3313 1.00000 219 -2.2514 1.00000 220 -2.2473 1.00000 221 -2.2395 1.00000 222 -2.2359 1.00000 223 -2.2334 1.00000 224 -2.2312 1.00000 225 -2.1831 1.00000 226 -2.1795 1.00000 227 -2.1744 1.00000 228 -2.1725 1.00000 229 -2.1674 1.00000 230 -2.1659 1.00000 231 -2.1202 1.00000 232 -2.1189 1.00000 233 -2.1130 1.00000 234 -2.0597 1.00000 235 -2.0459 1.00000 236 -2.0264 1.00000 237 -1.9767 1.00000 238 -1.9735 1.00000 239 -1.9704 1.00000 240 -1.9649 1.00000 241 -1.9615 1.00000 242 -1.9549 1.00000 243 -1.8919 1.00000 244 -1.8823 1.00000 245 -1.8796 1.00000 246 -1.8752 1.00000 247 -1.8109 1.00000 248 -1.7638 1.00000 249 -1.6107 1.00000 250 -1.5959 1.00000 251 -1.5831 1.00000 252 -1.5766 1.00000 253 -1.5755 1.00000 254 -1.5695 1.00000 255 -1.5308 1.00000 256 -1.5257 1.00000 257 -1.5152 1.00000 258 -1.5038 1.00000 259 -1.4964 1.00000 260 -1.4923 1.00000 261 -1.4917 1.00000 262 -1.4868 1.00000 263 -1.4662 1.00000 264 -1.4624 1.00000 265 -1.4595 1.00000 266 -1.4586 1.00000 267 -1.4513 1.00000 268 -1.4446 1.00000 269 -1.3024 1.00000 270 -1.2922 1.00000 271 -1.2872 1.00000 272 -1.2815 1.00000 273 -1.2739 1.00000 274 -1.2702 1.00000 275 -1.2474 1.00000 276 -1.2267 1.00000 277 -1.2214 1.00000 278 -1.2172 1.00000 279 -1.2044 1.00000 280 -1.1782 1.00000 281 -1.1725 1.00000 282 -1.1682 1.00000 283 -1.1658 1.00000 284 -1.1606 1.00000 285 -1.1371 1.00000 286 -1.1332 1.00000 287 -1.0553 1.00000 288 -1.0309 1.00000 289 -1.0146 1.00000 290 -1.0082 1.00000 291 -1.0049 1.00000 292 -0.9976 1.00000 293 -0.9962 1.00000 294 -0.9822 1.00000 295 -0.8952 1.00000 296 -0.8922 1.00000 297 -0.8915 1.00000 298 -0.7158 1.00000 299 -0.7103 1.00000 300 -0.6669 1.00000 301 -0.4982 1.00000 302 -0.4958 1.00000 303 -0.4842 1.00000 304 -0.4819 1.00000 305 -0.4787 1.00000 306 -0.4769 1.00000 307 -0.4208 1.00000 308 -0.4183 1.00000 309 -0.3633 1.00000 310 -0.3008 1.00000 311 -0.2863 1.00000 312 -0.2814 1.00000 313 -0.2759 1.00000 314 -0.2508 1.00000 315 -0.2307 1.00000 316 -0.1694 1.00000 317 -0.1490 1.00000 318 -0.1257 1.00000 319 -0.0808 1.00054 320 -0.0791 1.00064 321 -0.0774 1.00075 322 0.0291 0.84988 323 0.0324 0.80841 324 0.0807 0.09524 325 0.0811 0.09065 326 0.0827 0.07663 327 0.0870 0.04201 328 0.0898 0.02401 329 0.0933 0.00497 330 0.0974 -0.01168 331 0.0980 -0.01375 332 0.1009 -0.02211 333 0.1051 -0.03004 334 0.1092 -0.03417 335 0.1121 -0.03533 336 0.1241 -0.03036 337 0.1518 -0.00827 338 0.1527 -0.00781 339 0.1536 -0.00736 340 0.2879 -0.00000 341 0.3041 -0.00000 342 0.3124 -0.00000 343 0.3176 -0.00000 344 0.3277 -0.00000 345 0.3314 -0.00000 346 0.3336 -0.00000 347 0.3475 -0.00000 348 0.3499 -0.00000 349 0.3514 -0.00000 350 0.3566 -0.00000 351 0.3588 -0.00000 352 0.3603 -0.00000 353 0.3952 -0.00000 354 0.4617 -0.00000 355 0.6315 -0.00000 356 0.6327 -0.00000 357 0.6369 -0.00000 358 0.6640 -0.00000 359 0.6647 -0.00000 360 0.6655 -0.00000 361 0.7427 -0.00000 362 0.9955 -0.00000 363 1.0051 -0.00000 364 1.0361 -0.00000 365 2.1162 0.00000 366 2.1178 0.00000 367 2.1187 0.00000 368 2.1197 0.00000 369 2.1217 0.00000 370 2.1237 0.00000 371 2.3567 0.00000 372 2.3959 0.00000 373 2.4099 0.00000 374 2.4203 0.00000 375 2.4324 0.00000 376 2.4396 0.00000 377 2.4616 0.00000 378 2.4859 0.00000 379 2.5770 0.00000 380 2.6413 0.00000 381 2.6536 0.00000 382 2.6570 0.00000 383 2.6584 0.00000 384 2.6838 0.00000 385 2.7080 0.00000 386 2.7850 0.00000 387 2.7932 0.00000 388 2.8034 0.00000 389 3.1275 0.00000 390 3.1351 0.00000 391 3.1424 0.00000 392 3.7235 0.00000 393 3.7494 0.00000 394 3.7614 0.00000 395 3.7699 0.00000 396 3.8029 0.00000 397 3.8510 0.00000 398 3.9787 0.00000 399 4.4924 0.00000 400 4.5952 0.00000 401 4.6185 0.00000 402 4.6606 0.00000 403 4.7137 0.00000 404 4.7317 0.00000 405 4.8436 0.00000 406 5.0587 0.00000 407 5.2121 0.00000 408 5.4648 0.00000 409 5.5681 0.00000 410 5.6021 0.00000 411 5.6091 0.00000 412 5.6312 0.00000 413 5.6671 0.00000 414 5.6769 0.00000 415 5.7192 0.00000 416 5.7855 0.00000 417 5.9645 0.00000 418 5.9996 0.00000 419 6.0594 0.00000 420 6.1001 0.00000 421 6.1338 0.00000 422 6.1512 0.00000 423 6.1758 0.00000 424 6.2089 0.00000 425 6.2406 0.00000 426 6.2783 0.00000 427 6.4702 0.00000 428 6.5308 0.00000 429 6.5728 0.00000 430 6.5892 0.00000 431 6.6474 0.00000 432 6.6565 0.00000 433 6.6766 0.00000 434 6.7098 0.00000 435 6.7215 0.00000 436 6.7595 0.00000 437 6.8864 0.00000 438 7.1219 0.00000 439 7.1670 0.00000 440 7.2496 0.00000 441 7.2939 0.00000 442 7.3350 0.00000 443 7.3933 0.00000 444 7.4391 0.00000 445 7.4529 0.00000 446 7.5083 0.00000 447 8.6389 0.00000 448 8.7727 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.2714 1.00000 2 -21.8841 1.00000 3 -21.2409 1.00000 4 -20.4989 1.00000 5 -11.3039 1.00000 6 -9.3118 1.00000 7 -8.9975 1.00000 8 -8.6256 1.00000 9 -8.3744 1.00000 10 -8.0180 1.00000 11 -8.0150 1.00000 12 -7.9488 1.00000 13 -7.6287 1.00000 14 -7.5313 1.00000 15 -7.3918 1.00000 16 -7.3085 1.00000 17 -7.1275 1.00000 18 -7.1266 1.00000 19 -6.9982 1.00000 20 -6.8376 1.00000 21 -6.7964 1.00000 22 -6.7920 1.00000 23 -6.7878 1.00000 24 -6.7801 1.00000 25 -6.6132 1.00000 26 -6.6108 1.00000 27 -6.5551 1.00000 28 -6.4541 1.00000 29 -6.4520 1.00000 30 -6.4172 1.00000 31 -6.3893 1.00000 32 -6.3874 1.00000 33 -6.3031 1.00000 34 -6.2841 1.00000 35 -6.2566 1.00000 36 -6.1846 1.00000 37 -6.1723 1.00000 38 -6.1629 1.00000 39 -6.1099 1.00000 40 -6.0598 1.00000 41 -6.0509 1.00000 42 -6.0347 1.00000 43 -6.0240 1.00000 44 -6.0152 1.00000 45 -5.9144 1.00000 46 -5.9061 1.00000 47 -5.8981 1.00000 48 -5.8593 1.00000 49 -5.8132 1.00000 50 -5.8054 1.00000 51 -5.7409 1.00000 52 -5.7380 1.00000 53 -5.7154 1.00000 54 -5.7070 1.00000 55 -5.6897 1.00000 56 -5.6818 1.00000 57 -5.6690 1.00000 58 -5.6633 1.00000 59 -5.6547 1.00000 60 -5.6500 1.00000 61 -5.6445 1.00000 62 -5.6354 1.00000 63 -5.6304 1.00000 64 -5.6282 1.00000 65 -5.5546 1.00000 66 -5.5476 1.00000 67 -5.4819 1.00000 68 -5.4758 1.00000 69 -5.4185 1.00000 70 -5.3911 1.00000 71 -5.3798 1.00000 72 -5.3120 1.00000 73 -5.3003 1.00000 74 -5.2902 1.00000 75 -5.2882 1.00000 76 -5.2233 1.00000 77 -5.2221 1.00000 78 -5.1041 1.00000 79 -5.0987 1.00000 80 -5.0033 1.00000 81 -4.9880 1.00000 82 -4.9391 1.00000 83 -4.9240 1.00000 84 -4.8970 1.00000 85 -4.8850 1.00000 86 -4.8651 1.00000 87 -4.8350 1.00000 88 -4.7841 1.00000 89 -4.7760 1.00000 90 -4.7571 1.00000 91 -4.7516 1.00000 92 -4.7319 1.00000 93 -4.7171 1.00000 94 -4.6993 1.00000 95 -4.6877 1.00000 96 -4.6718 1.00000 97 -4.6428 1.00000 98 -4.5962 1.00000 99 -4.5800 1.00000 100 -4.5447 1.00000 101 -4.5226 1.00000 102 -4.4805 1.00000 103 -4.4748 1.00000 104 -4.4652 1.00000 105 -4.4434 1.00000 106 -4.4334 1.00000 107 -4.4107 1.00000 108 -4.3991 1.00000 109 -4.3679 1.00000 110 -4.3251 1.00000 111 -4.3153 1.00000 112 -4.2844 1.00000 113 -4.2738 1.00000 114 -4.2543 1.00000 115 -4.2317 1.00000 116 -4.2014 1.00000 117 -4.1928 1.00000 118 -4.1553 1.00000 119 -4.0904 1.00000 120 -4.0645 1.00000 121 -4.0616 1.00000 122 -4.0472 1.00000 123 -4.0211 1.00000 124 -4.0114 1.00000 125 -3.9533 1.00000 126 -3.9396 1.00000 127 -3.8745 1.00000 128 -3.8610 1.00000 129 -3.8589 1.00000 130 -3.8528 1.00000 131 -3.8335 1.00000 132 -3.8139 1.00000 133 -3.7657 1.00000 134 -3.7558 1.00000 135 -3.7506 1.00000 136 -3.7445 1.00000 137 -3.7368 1.00000 138 -3.7049 1.00000 139 -3.6872 1.00000 140 -3.6754 1.00000 141 -3.6564 1.00000 142 -3.6493 1.00000 143 -3.6325 1.00000 144 -3.6247 1.00000 145 -3.5932 1.00000 146 -3.5840 1.00000 147 -3.5542 1.00000 148 -3.4741 1.00000 149 -3.4630 1.00000 150 -3.4520 1.00000 151 -3.4470 1.00000 152 -3.4410 1.00000 153 -3.4337 1.00000 154 -3.4112 1.00000 155 -3.3938 1.00000 156 -3.3635 1.00000 157 -3.3534 1.00000 158 -3.3506 1.00000 159 -3.3257 1.00000 160 -3.3204 1.00000 161 -3.3063 1.00000 162 -3.2896 1.00000 163 -3.2707 1.00000 164 -3.2530 1.00000 165 -3.2391 1.00000 166 -3.2364 1.00000 167 -3.2285 1.00000 168 -3.2121 1.00000 169 -3.1945 1.00000 170 -3.1791 1.00000 171 -3.1729 1.00000 172 -3.1591 1.00000 173 -3.1301 1.00000 174 -3.1218 1.00000 175 -3.1066 1.00000 176 -3.0885 1.00000 177 -3.0793 1.00000 178 -3.0736 1.00000 179 -3.0635 1.00000 180 -3.0486 1.00000 181 -3.0408 1.00000 182 -3.0252 1.00000 183 -3.0087 1.00000 184 -2.9771 1.00000 185 -2.9575 1.00000 186 -2.9465 1.00000 187 -2.9333 1.00000 188 -2.9199 1.00000 189 -2.9157 1.00000 190 -2.9041 1.00000 191 -2.8910 1.00000 192 -2.8894 1.00000 193 -2.8823 1.00000 194 -2.8746 1.00000 195 -2.8664 1.00000 196 -2.8512 1.00000 197 -2.8476 1.00000 198 -2.8403 1.00000 199 -2.7933 1.00000 200 -2.7746 1.00000 201 -2.7395 1.00000 202 -2.6918 1.00000 203 -2.6673 1.00000 204 -2.6324 1.00000 205 -2.5978 1.00000 206 -2.5850 1.00000 207 -2.5768 1.00000 208 -2.5636 1.00000 209 -2.5443 1.00000 210 -2.4813 1.00000 211 -2.4638 1.00000 212 -2.4612 1.00000 213 -2.4537 1.00000 214 -2.4436 1.00000 215 -2.4245 1.00000 216 -2.3030 1.00000 217 -2.2942 1.00000 218 -2.2871 1.00000 219 -2.2780 1.00000 220 -2.2515 1.00000 221 -2.2299 1.00000 222 -2.1314 1.00000 223 -2.1285 1.00000 224 -2.1241 1.00000 225 -2.1181 1.00000 226 -2.1119 1.00000 227 -2.1097 1.00000 228 -2.1059 1.00000 229 -2.0926 1.00000 230 -2.0817 1.00000 231 -2.0777 1.00000 232 -2.0605 1.00000 233 -2.0435 1.00000 234 -2.0237 1.00000 235 -2.0087 1.00000 236 -1.9989 1.00000 237 -1.9896 1.00000 238 -1.9210 1.00000 239 -1.9115 1.00000 240 -1.9032 1.00000 241 -1.8931 1.00000 242 -1.8617 1.00000 243 -1.8465 1.00000 244 -1.8084 1.00000 245 -1.7748 1.00000 246 -1.7357 1.00000 247 -1.7107 1.00000 248 -1.6840 1.00000 249 -1.6668 1.00000 250 -1.6615 1.00000 251 -1.6416 1.00000 252 -1.6237 1.00000 253 -1.5559 1.00000 254 -1.5346 1.00000 255 -1.5266 1.00000 256 -1.4986 1.00000 257 -1.4562 1.00000 258 -1.4496 1.00000 259 -1.3695 1.00000 260 -1.3464 1.00000 261 -1.3408 1.00000 262 -1.3262 1.00000 263 -1.3134 1.00000 264 -1.3073 1.00000 265 -1.2931 1.00000 266 -1.2579 1.00000 267 -1.2487 1.00000 268 -1.1793 1.00000 269 -1.1599 1.00000 270 -1.1418 1.00000 271 -1.1380 1.00000 272 -1.1256 1.00000 273 -1.1198 1.00000 274 -1.0865 1.00000 275 -1.0677 1.00000 276 -1.0612 1.00000 277 -1.0543 1.00000 278 -1.0474 1.00000 279 -1.0431 1.00000 280 -1.0337 1.00000 281 -1.0113 1.00000 282 -1.0071 1.00000 283 -0.9761 1.00000 284 -0.9653 1.00000 285 -0.9519 1.00000 286 -0.9259 1.00000 287 -0.9163 1.00000 288 -0.8947 1.00000 289 -0.8789 1.00000 290 -0.8503 1.00000 291 -0.8399 1.00000 292 -0.7988 1.00000 293 -0.7844 1.00000 294 -0.7823 1.00000 295 -0.7789 1.00000 296 -0.7700 1.00000 297 -0.7282 1.00000 298 -0.6266 1.00000 299 -0.6184 1.00000 300 -0.5808 1.00000 301 -0.5683 1.00000 302 -0.5604 1.00000 303 -0.5542 1.00000 304 -0.5272 1.00000 305 -0.5084 1.00000 306 -0.4897 1.00000 307 -0.4512 1.00000 308 -0.4423 1.00000 309 -0.4245 1.00000 310 -0.3975 1.00000 311 -0.3789 1.00000 312 -0.3735 1.00000 313 -0.3578 1.00000 314 -0.3259 1.00000 315 -0.3135 1.00000 316 -0.3095 1.00000 317 -0.2689 1.00000 318 -0.2606 1.00000 319 -0.2557 1.00000 320 -0.2307 1.00000 321 -0.2033 1.00000 322 -0.1905 1.00000 323 -0.1607 1.00000 324 -0.1522 1.00000 325 -0.1378 1.00000 326 -0.1331 1.00000 327 -0.1262 1.00000 328 -0.1177 1.00001 329 -0.1095 1.00002 330 -0.0802 1.00058 331 -0.0773 1.00076 332 -0.0706 1.00140 333 -0.0638 1.00248 334 -0.0571 1.00417 335 -0.0504 1.00671 336 -0.0287 1.02211 337 0.0407 0.69094 338 0.0596 0.37735 339 0.0656 0.28276 340 0.0704 0.21463 341 0.1105 -0.03485 342 0.1180 -0.03435 343 0.1199 -0.03335 344 0.1301 -0.02509 345 0.1352 -0.02043 346 0.1409 -0.01553 347 0.1448 -0.01255 348 0.1668 -0.00281 349 0.1682 -0.00251 350 0.2829 -0.00000 351 0.3257 -0.00000 352 0.3374 -0.00000 353 0.3560 -0.00000 354 0.3606 -0.00000 355 0.3847 -0.00000 356 0.3907 -0.00000 357 0.4001 -0.00000 358 0.5978 -0.00000 359 0.7081 -0.00000 360 0.7267 -0.00000 361 0.7306 -0.00000 362 0.8216 -0.00000 363 0.8675 -0.00000 364 0.9052 -0.00000 365 0.9211 -0.00000 366 0.9944 -0.00000 367 1.5326 0.00000 368 1.6661 0.00000 369 1.6711 0.00000 370 1.7471 0.00000 371 1.8301 0.00000 372 1.9279 0.00000 373 1.9871 0.00000 374 2.0353 0.00000 375 2.0392 0.00000 376 2.1234 0.00000 377 2.2087 0.00000 378 2.3661 0.00000 379 2.3719 0.00000 380 2.5466 0.00000 381 2.5571 0.00000 382 2.9919 0.00000 383 3.0248 0.00000 384 3.0533 0.00000 385 3.0881 0.00000 386 3.2328 0.00000 387 3.3194 0.00000 388 3.5809 0.00000 389 3.5842 0.00000 390 3.6153 0.00000 391 3.6400 0.00000 392 3.9986 0.00000 393 4.0160 0.00000 394 4.0793 0.00000 395 4.1991 0.00000 396 4.2334 0.00000 397 4.3096 0.00000 398 4.3610 0.00000 399 4.3896 0.00000 400 4.5005 0.00000 401 4.5288 0.00000 402 4.6104 0.00000 403 4.8190 0.00000 404 5.3036 0.00000 405 5.3135 0.00000 406 5.3217 0.00000 407 5.4381 0.00000 408 5.4961 0.00000 409 5.5268 0.00000 410 5.5638 0.00000 411 5.5993 0.00000 412 5.6663 0.00000 413 5.7031 0.00000 414 5.7381 0.00000 415 5.7629 0.00000 416 5.7903 0.00000 417 5.9107 0.00000 418 5.9605 0.00000 419 6.0034 0.00000 420 6.0693 0.00000 421 6.1073 0.00000 422 6.1820 0.00000 423 6.2268 0.00000 424 6.2428 0.00000 425 6.2499 0.00000 426 6.2574 0.00000 427 6.2773 0.00000 428 6.3102 0.00000 429 6.3282 0.00000 430 6.3423 0.00000 431 6.3878 0.00000 432 6.5634 0.00000 433 6.6377 0.00000 434 6.7151 0.00000 435 6.8027 0.00000 436 6.8287 0.00000 437 6.8847 0.00000 438 6.9427 0.00000 439 6.9652 0.00000 440 6.9823 0.00000 441 7.0168 0.00000 442 7.0458 0.00000 443 7.0759 0.00000 444 7.1005 0.00000 445 7.1423 0.00000 446 7.1534 0.00000 447 7.1973 0.00000 448 7.2449 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2713 1.00000 2 -21.8842 1.00000 3 -21.2409 1.00000 4 -20.4989 1.00000 5 -11.3039 1.00000 6 -9.3116 1.00000 7 -8.9974 1.00000 8 -8.6265 1.00000 9 -8.3739 1.00000 10 -8.0173 1.00000 11 -8.0149 1.00000 12 -7.9487 1.00000 13 -7.6288 1.00000 14 -7.5308 1.00000 15 -7.3921 1.00000 16 -7.3098 1.00000 17 -7.1273 1.00000 18 -7.1259 1.00000 19 -6.9998 1.00000 20 -6.8376 1.00000 21 -6.7968 1.00000 22 -6.7945 1.00000 23 -6.7833 1.00000 24 -6.7803 1.00000 25 -6.6119 1.00000 26 -6.6092 1.00000 27 -6.5555 1.00000 28 -6.4546 1.00000 29 -6.4525 1.00000 30 -6.4213 1.00000 31 -6.3889 1.00000 32 -6.3861 1.00000 33 -6.2921 1.00000 34 -6.2840 1.00000 35 -6.2572 1.00000 36 -6.1839 1.00000 37 -6.1698 1.00000 38 -6.1671 1.00000 39 -6.1270 1.00000 40 -6.0607 1.00000 41 -6.0505 1.00000 42 -6.0398 1.00000 43 -6.0239 1.00000 44 -6.0166 1.00000 45 -5.9160 1.00000 46 -5.9105 1.00000 47 -5.8894 1.00000 48 -5.8433 1.00000 49 -5.8086 1.00000 50 -5.8045 1.00000 51 -5.7424 1.00000 52 -5.7396 1.00000 53 -5.7160 1.00000 54 -5.7114 1.00000 55 -5.6928 1.00000 56 -5.6868 1.00000 57 -5.6696 1.00000 58 -5.6565 1.00000 59 -5.6518 1.00000 60 -5.6481 1.00000 61 -5.6388 1.00000 62 -5.6367 1.00000 63 -5.6320 1.00000 64 -5.6246 1.00000 65 -5.5586 1.00000 66 -5.5510 1.00000 67 -5.4814 1.00000 68 -5.4784 1.00000 69 -5.4160 1.00000 70 -5.3896 1.00000 71 -5.3837 1.00000 72 -5.3113 1.00000 73 -5.3023 1.00000 74 -5.2919 1.00000 75 -5.2882 1.00000 76 -5.2245 1.00000 77 -5.2223 1.00000 78 -5.1041 1.00000 79 -5.1026 1.00000 80 -4.9992 1.00000 81 -4.9878 1.00000 82 -4.9267 1.00000 83 -4.9239 1.00000 84 -4.8958 1.00000 85 -4.8873 1.00000 86 -4.8717 1.00000 87 -4.8442 1.00000 88 -4.7819 1.00000 89 -4.7797 1.00000 90 -4.7590 1.00000 91 -4.7488 1.00000 92 -4.7276 1.00000 93 -4.7077 1.00000 94 -4.7019 1.00000 95 -4.6831 1.00000 96 -4.6746 1.00000 97 -4.6581 1.00000 98 -4.5873 1.00000 99 -4.5819 1.00000 100 -4.5409 1.00000 101 -4.5227 1.00000 102 -4.4974 1.00000 103 -4.4751 1.00000 104 -4.4605 1.00000 105 -4.4419 1.00000 106 -4.4392 1.00000 107 -4.4222 1.00000 108 -4.3982 1.00000 109 -4.3387 1.00000 110 -4.3216 1.00000 111 -4.3192 1.00000 112 -4.2883 1.00000 113 -4.2772 1.00000 114 -4.2572 1.00000 115 -4.2183 1.00000 116 -4.2022 1.00000 117 -4.1984 1.00000 118 -4.1551 1.00000 119 -4.0930 1.00000 120 -4.0646 1.00000 121 -4.0552 1.00000 122 -4.0492 1.00000 123 -4.0207 1.00000 124 -4.0123 1.00000 125 -3.9555 1.00000 126 -3.9398 1.00000 127 -3.8744 1.00000 128 -3.8643 1.00000 129 -3.8591 1.00000 130 -3.8460 1.00000 131 -3.8232 1.00000 132 -3.8145 1.00000 133 -3.7616 1.00000 134 -3.7570 1.00000 135 -3.7503 1.00000 136 -3.7476 1.00000 137 -3.7370 1.00000 138 -3.7095 1.00000 139 -3.6884 1.00000 140 -3.6761 1.00000 141 -3.6606 1.00000 142 -3.6482 1.00000 143 -3.6320 1.00000 144 -3.6247 1.00000 145 -3.5939 1.00000 146 -3.5707 1.00000 147 -3.5538 1.00000 148 -3.4742 1.00000 149 -3.4620 1.00000 150 -3.4559 1.00000 151 -3.4488 1.00000 152 -3.4427 1.00000 153 -3.4339 1.00000 154 -3.4137 1.00000 155 -3.3865 1.00000 156 -3.3636 1.00000 157 -3.3521 1.00000 158 -3.3349 1.00000 159 -3.3232 1.00000 160 -3.3133 1.00000 161 -3.2991 1.00000 162 -3.2866 1.00000 163 -3.2783 1.00000 164 -3.2542 1.00000 165 -3.2439 1.00000 166 -3.2365 1.00000 167 -3.2328 1.00000 168 -3.2048 1.00000 169 -3.1962 1.00000 170 -3.1802 1.00000 171 -3.1761 1.00000 172 -3.1618 1.00000 173 -3.1241 1.00000 174 -3.1191 1.00000 175 -3.0982 1.00000 176 -3.0873 1.00000 177 -3.0811 1.00000 178 -3.0756 1.00000 179 -3.0663 1.00000 180 -3.0571 1.00000 181 -3.0389 1.00000 182 -3.0302 1.00000 183 -3.0191 1.00000 184 -2.9707 1.00000 185 -2.9594 1.00000 186 -2.9508 1.00000 187 -2.9359 1.00000 188 -2.9215 1.00000 189 -2.9191 1.00000 190 -2.9003 1.00000 191 -2.8918 1.00000 192 -2.8837 1.00000 193 -2.8795 1.00000 194 -2.8726 1.00000 195 -2.8661 1.00000 196 -2.8548 1.00000 197 -2.8452 1.00000 198 -2.8404 1.00000 199 -2.7956 1.00000 200 -2.7756 1.00000 201 -2.7585 1.00000 202 -2.6770 1.00000 203 -2.6716 1.00000 204 -2.6611 1.00000 205 -2.5943 1.00000 206 -2.5899 1.00000 207 -2.5741 1.00000 208 -2.5678 1.00000 209 -2.5315 1.00000 210 -2.5148 1.00000 211 -2.4654 1.00000 212 -2.4616 1.00000 213 -2.4543 1.00000 214 -2.4309 1.00000 215 -2.3944 1.00000 216 -2.3020 1.00000 217 -2.2887 1.00000 218 -2.2864 1.00000 219 -2.2797 1.00000 220 -2.2773 1.00000 221 -2.2361 1.00000 222 -2.1322 1.00000 223 -2.1308 1.00000 224 -2.1229 1.00000 225 -2.1186 1.00000 226 -2.1138 1.00000 227 -2.1115 1.00000 228 -2.1065 1.00000 229 -2.1016 1.00000 230 -2.0822 1.00000 231 -2.0762 1.00000 232 -2.0596 1.00000 233 -2.0426 1.00000 234 -2.0136 1.00000 235 -2.0088 1.00000 236 -1.9954 1.00000 237 -1.9853 1.00000 238 -1.9189 1.00000 239 -1.9139 1.00000 240 -1.9019 1.00000 241 -1.8997 1.00000 242 -1.8575 1.00000 243 -1.8428 1.00000 244 -1.7923 1.00000 245 -1.7577 1.00000 246 -1.7359 1.00000 247 -1.7065 1.00000 248 -1.6997 1.00000 249 -1.6686 1.00000 250 -1.6482 1.00000 251 -1.6392 1.00000 252 -1.6298 1.00000 253 -1.5550 1.00000 254 -1.5448 1.00000 255 -1.5240 1.00000 256 -1.5167 1.00000 257 -1.4540 1.00000 258 -1.4496 1.00000 259 -1.3650 1.00000 260 -1.3539 1.00000 261 -1.3444 1.00000 262 -1.3266 1.00000 263 -1.3108 1.00000 264 -1.3069 1.00000 265 -1.2853 1.00000 266 -1.2564 1.00000 267 -1.2501 1.00000 268 -1.1729 1.00000 269 -1.1636 1.00000 270 -1.1379 1.00000 271 -1.1353 1.00000 272 -1.1217 1.00000 273 -1.1187 1.00000 274 -1.0867 1.00000 275 -1.0820 1.00000 276 -1.0619 1.00000 277 -1.0545 1.00000 278 -1.0518 1.00000 279 -1.0416 1.00000 280 -1.0385 1.00000 281 -1.0117 1.00000 282 -1.0062 1.00000 283 -0.9838 1.00000 284 -0.9750 1.00000 285 -0.9458 1.00000 286 -0.9299 1.00000 287 -0.9224 1.00000 288 -0.8906 1.00000 289 -0.8711 1.00000 290 -0.8476 1.00000 291 -0.8399 1.00000 292 -0.7977 1.00000 293 -0.7865 1.00000 294 -0.7815 1.00000 295 -0.7760 1.00000 296 -0.7658 1.00000 297 -0.7456 1.00000 298 -0.6311 1.00000 299 -0.6166 1.00000 300 -0.5828 1.00000 301 -0.5695 1.00000 302 -0.5602 1.00000 303 -0.5434 1.00000 304 -0.5185 1.00000 305 -0.5104 1.00000 306 -0.4872 1.00000 307 -0.4563 1.00000 308 -0.4443 1.00000 309 -0.4255 1.00000 310 -0.3849 1.00000 311 -0.3791 1.00000 312 -0.3680 1.00000 313 -0.3578 1.00000 314 -0.3269 1.00000 315 -0.3114 1.00000 316 -0.3054 1.00000 317 -0.2731 1.00000 318 -0.2592 1.00000 319 -0.2549 1.00000 320 -0.2311 1.00000 321 -0.1984 1.00000 322 -0.1923 1.00000 323 -0.1640 1.00000 324 -0.1578 1.00000 325 -0.1356 1.00000 326 -0.1336 1.00000 327 -0.1243 1.00000 328 -0.1149 1.00001 329 -0.1096 1.00002 330 -0.0829 1.00045 331 -0.0753 1.00092 332 -0.0700 1.00147 333 -0.0671 1.00188 334 -0.0520 1.00602 335 -0.0447 1.00967 336 -0.0185 1.03114 337 0.0420 0.66991 338 0.0590 0.38716 339 0.0673 0.25885 340 0.0737 0.17203 341 0.1129 -0.03543 342 0.1177 -0.03451 343 0.1195 -0.03360 344 0.1285 -0.02652 345 0.1337 -0.02181 346 0.1362 -0.01953 347 0.1453 -0.01221 348 0.1670 -0.00276 349 0.1687 -0.00242 350 0.2978 -0.00000 351 0.3057 -0.00000 352 0.3269 -0.00000 353 0.3582 -0.00000 354 0.3627 -0.00000 355 0.3860 -0.00000 356 0.3979 -0.00000 357 0.4007 -0.00000 358 0.5895 -0.00000 359 0.7078 -0.00000 360 0.7265 -0.00000 361 0.7307 -0.00000 362 0.8398 -0.00000 363 0.8591 -0.00000 364 0.9090 -0.00000 365 0.9260 -0.00000 366 0.9920 -0.00000 367 1.5324 0.00000 368 1.6659 0.00000 369 1.6671 0.00000 370 1.7393 0.00000 371 1.8357 0.00000 372 1.9436 0.00000 373 1.9762 0.00000 374 2.0354 0.00000 375 2.0359 0.00000 376 2.1458 0.00000 377 2.2059 0.00000 378 2.3593 0.00000 379 2.3690 0.00000 380 2.5410 0.00000 381 2.5499 0.00000 382 2.9989 0.00000 383 3.0219 0.00000 384 3.0484 0.00000 385 3.0794 0.00000 386 3.2237 0.00000 387 3.3264 0.00000 388 3.5800 0.00000 389 3.5839 0.00000 390 3.6047 0.00000 391 3.6317 0.00000 392 3.9993 0.00000 393 4.0368 0.00000 394 4.0620 0.00000 395 4.2020 0.00000 396 4.2263 0.00000 397 4.3127 0.00000 398 4.3614 0.00000 399 4.3747 0.00000 400 4.5137 0.00000 401 4.5297 0.00000 402 4.6457 0.00000 403 4.9153 0.00000 404 5.1520 0.00000 405 5.3099 0.00000 406 5.3153 0.00000 407 5.3268 0.00000 408 5.4447 0.00000 409 5.5124 0.00000 410 5.5341 0.00000 411 5.6168 0.00000 412 5.6588 0.00000 413 5.7308 0.00000 414 5.7596 0.00000 415 5.7919 0.00000 416 5.8728 0.00000 417 5.9674 0.00000 418 5.9776 0.00000 419 6.0378 0.00000 420 6.0888 0.00000 421 6.1662 0.00000 422 6.1859 0.00000 423 6.2086 0.00000 424 6.2459 0.00000 425 6.2491 0.00000 426 6.2555 0.00000 427 6.2679 0.00000 428 6.3015 0.00000 429 6.3099 0.00000 430 6.3470 0.00000 431 6.3791 0.00000 432 6.5455 0.00000 433 6.6501 0.00000 434 6.7339 0.00000 435 6.8187 0.00000 436 6.8711 0.00000 437 6.9104 0.00000 438 6.9629 0.00000 439 6.9890 0.00000 440 7.0055 0.00000 441 7.0449 0.00000 442 7.0557 0.00000 443 7.0887 0.00000 444 7.1278 0.00000 445 7.1376 0.00000 446 7.1869 0.00000 447 7.2507 0.00000 448 8.4234 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.2713 1.00000 2 -21.8842 1.00000 3 -21.2408 1.00000 4 -20.4989 1.00000 5 -11.3039 1.00000 6 -9.3119 1.00000 7 -8.9974 1.00000 8 -8.6266 1.00000 9 -8.3731 1.00000 10 -8.0172 1.00000 11 -8.0163 1.00000 12 -7.9482 1.00000 13 -7.6290 1.00000 14 -7.5309 1.00000 15 -7.3933 1.00000 16 -7.3055 1.00000 17 -7.1271 1.00000 18 -7.1255 1.00000 19 -7.0001 1.00000 20 -6.8364 1.00000 21 -6.7976 1.00000 22 -6.7933 1.00000 23 -6.7889 1.00000 24 -6.7835 1.00000 25 -6.6133 1.00000 26 -6.6102 1.00000 27 -6.5546 1.00000 28 -6.4556 1.00000 29 -6.4517 1.00000 30 -6.4158 1.00000 31 -6.3885 1.00000 32 -6.3859 1.00000 33 -6.2986 1.00000 34 -6.2840 1.00000 35 -6.2549 1.00000 36 -6.1900 1.00000 37 -6.1717 1.00000 38 -6.1631 1.00000 39 -6.1100 1.00000 40 -6.0608 1.00000 41 -6.0549 1.00000 42 -6.0364 1.00000 43 -6.0223 1.00000 44 -6.0102 1.00000 45 -5.9164 1.00000 46 -5.9115 1.00000 47 -5.8959 1.00000 48 -5.8580 1.00000 49 -5.8105 1.00000 50 -5.8028 1.00000 51 -5.7394 1.00000 52 -5.7369 1.00000 53 -5.7133 1.00000 54 -5.7096 1.00000 55 -5.6910 1.00000 56 -5.6830 1.00000 57 -5.6710 1.00000 58 -5.6623 1.00000 59 -5.6519 1.00000 60 -5.6474 1.00000 61 -5.6403 1.00000 62 -5.6352 1.00000 63 -5.6323 1.00000 64 -5.6290 1.00000 65 -5.5559 1.00000 66 -5.5459 1.00000 67 -5.4828 1.00000 68 -5.4778 1.00000 69 -5.4177 1.00000 70 -5.3894 1.00000 71 -5.3849 1.00000 72 -5.3076 1.00000 73 -5.3041 1.00000 74 -5.2914 1.00000 75 -5.2877 1.00000 76 -5.2237 1.00000 77 -5.2228 1.00000 78 -5.1034 1.00000 79 -5.0995 1.00000 80 -4.9987 1.00000 81 -4.9855 1.00000 82 -4.9528 1.00000 83 -4.9327 1.00000 84 -4.8943 1.00000 85 -4.8732 1.00000 86 -4.8713 1.00000 87 -4.8422 1.00000 88 -4.7819 1.00000 89 -4.7760 1.00000 90 -4.7604 1.00000 91 -4.7546 1.00000 92 -4.7219 1.00000 93 -4.7138 1.00000 94 -4.6969 1.00000 95 -4.6827 1.00000 96 -4.6739 1.00000 97 -4.6452 1.00000 98 -4.5994 1.00000 99 -4.5768 1.00000 100 -4.5451 1.00000 101 -4.5170 1.00000 102 -4.4782 1.00000 103 -4.4735 1.00000 104 -4.4690 1.00000 105 -4.4444 1.00000 106 -4.4384 1.00000 107 -4.4081 1.00000 108 -4.3985 1.00000 109 -4.3655 1.00000 110 -4.3228 1.00000 111 -4.3155 1.00000 112 -4.2879 1.00000 113 -4.2796 1.00000 114 -4.2531 1.00000 115 -4.2285 1.00000 116 -4.2017 1.00000 117 -4.1898 1.00000 118 -4.1563 1.00000 119 -4.0868 1.00000 120 -4.0690 1.00000 121 -4.0642 1.00000 122 -4.0470 1.00000 123 -4.0216 1.00000 124 -4.0138 1.00000 125 -3.9523 1.00000 126 -3.9410 1.00000 127 -3.8747 1.00000 128 -3.8638 1.00000 129 -3.8572 1.00000 130 -3.8529 1.00000 131 -3.8239 1.00000 132 -3.8090 1.00000 133 -3.7753 1.00000 134 -3.7603 1.00000 135 -3.7508 1.00000 136 -3.7404 1.00000 137 -3.7308 1.00000 138 -3.7026 1.00000 139 -3.6852 1.00000 140 -3.6784 1.00000 141 -3.6659 1.00000 142 -3.6514 1.00000 143 -3.6318 1.00000 144 -3.6265 1.00000 145 -3.5988 1.00000 146 -3.5808 1.00000 147 -3.5524 1.00000 148 -3.4738 1.00000 149 -3.4608 1.00000 150 -3.4528 1.00000 151 -3.4480 1.00000 152 -3.4405 1.00000 153 -3.4333 1.00000 154 -3.4135 1.00000 155 -3.3836 1.00000 156 -3.3639 1.00000 157 -3.3536 1.00000 158 -3.3360 1.00000 159 -3.3243 1.00000 160 -3.3162 1.00000 161 -3.3050 1.00000 162 -3.2843 1.00000 163 -3.2745 1.00000 164 -3.2543 1.00000 165 -3.2471 1.00000 166 -3.2379 1.00000 167 -3.2331 1.00000 168 -3.2074 1.00000 169 -3.1994 1.00000 170 -3.1856 1.00000 171 -3.1789 1.00000 172 -3.1557 1.00000 173 -3.1239 1.00000 174 -3.1122 1.00000 175 -3.1057 1.00000 176 -3.0899 1.00000 177 -3.0864 1.00000 178 -3.0720 1.00000 179 -3.0612 1.00000 180 -3.0473 1.00000 181 -3.0422 1.00000 182 -3.0267 1.00000 183 -3.0055 1.00000 184 -2.9720 1.00000 185 -2.9597 1.00000 186 -2.9532 1.00000 187 -2.9343 1.00000 188 -2.9213 1.00000 189 -2.9180 1.00000 190 -2.9036 1.00000 191 -2.8929 1.00000 192 -2.8822 1.00000 193 -2.8802 1.00000 194 -2.8685 1.00000 195 -2.8615 1.00000 196 -2.8552 1.00000 197 -2.8483 1.00000 198 -2.8362 1.00000 199 -2.7870 1.00000 200 -2.7744 1.00000 201 -2.7508 1.00000 202 -2.6825 1.00000 203 -2.6753 1.00000 204 -2.6430 1.00000 205 -2.5919 1.00000 206 -2.5856 1.00000 207 -2.5738 1.00000 208 -2.5647 1.00000 209 -2.5450 1.00000 210 -2.5184 1.00000 211 -2.4702 1.00000 212 -2.4652 1.00000 213 -2.4547 1.00000 214 -2.4301 1.00000 215 -2.4142 1.00000 216 -2.3031 1.00000 217 -2.2936 1.00000 218 -2.2887 1.00000 219 -2.2859 1.00000 220 -2.2497 1.00000 221 -2.2378 1.00000 222 -2.1325 1.00000 223 -2.1290 1.00000 224 -2.1206 1.00000 225 -2.1185 1.00000 226 -2.1144 1.00000 227 -2.1085 1.00000 228 -2.1031 1.00000 229 -2.1015 1.00000 230 -2.0887 1.00000 231 -2.0718 1.00000 232 -2.0534 1.00000 233 -2.0432 1.00000 234 -2.0169 1.00000 235 -2.0094 1.00000 236 -1.9973 1.00000 237 -1.9898 1.00000 238 -1.9229 1.00000 239 -1.9171 1.00000 240 -1.8954 1.00000 241 -1.8824 1.00000 242 -1.8588 1.00000 243 -1.8402 1.00000 244 -1.8224 1.00000 245 -1.7548 1.00000 246 -1.7345 1.00000 247 -1.7015 1.00000 248 -1.6953 1.00000 249 -1.6666 1.00000 250 -1.6495 1.00000 251 -1.6457 1.00000 252 -1.6366 1.00000 253 -1.5550 1.00000 254 -1.5439 1.00000 255 -1.5208 1.00000 256 -1.5120 1.00000 257 -1.4531 1.00000 258 -1.4489 1.00000 259 -1.3715 1.00000 260 -1.3500 1.00000 261 -1.3443 1.00000 262 -1.3242 1.00000 263 -1.3171 1.00000 264 -1.3040 1.00000 265 -1.2914 1.00000 266 -1.2590 1.00000 267 -1.2382 1.00000 268 -1.1737 1.00000 269 -1.1549 1.00000 270 -1.1422 1.00000 271 -1.1365 1.00000 272 -1.1316 1.00000 273 -1.1168 1.00000 274 -1.0823 1.00000 275 -1.0791 1.00000 276 -1.0597 1.00000 277 -1.0529 1.00000 278 -1.0482 1.00000 279 -1.0388 1.00000 280 -1.0337 1.00000 281 -1.0103 1.00000 282 -1.0069 1.00000 283 -0.9824 1.00000 284 -0.9745 1.00000 285 -0.9407 1.00000 286 -0.9372 1.00000 287 -0.9182 1.00000 288 -0.8987 1.00000 289 -0.8832 1.00000 290 -0.8468 1.00000 291 -0.8441 1.00000 292 -0.7940 1.00000 293 -0.7848 1.00000 294 -0.7817 1.00000 295 -0.7779 1.00000 296 -0.7625 1.00000 297 -0.7355 1.00000 298 -0.6236 1.00000 299 -0.6118 1.00000 300 -0.6026 1.00000 301 -0.5735 1.00000 302 -0.5621 1.00000 303 -0.5491 1.00000 304 -0.5147 1.00000 305 -0.5077 1.00000 306 -0.4913 1.00000 307 -0.4545 1.00000 308 -0.4422 1.00000 309 -0.4221 1.00000 310 -0.3857 1.00000 311 -0.3796 1.00000 312 -0.3735 1.00000 313 -0.3559 1.00000 314 -0.3256 1.00000 315 -0.3151 1.00000 316 -0.3130 1.00000 317 -0.2699 1.00000 318 -0.2590 1.00000 319 -0.2570 1.00000 320 -0.2322 1.00000 321 -0.2044 1.00000 322 -0.1882 1.00000 323 -0.1600 1.00000 324 -0.1520 1.00000 325 -0.1419 1.00000 326 -0.1353 1.00000 327 -0.1224 1.00000 328 -0.1174 1.00001 329 -0.1119 1.00002 330 -0.0826 1.00046 331 -0.0750 1.00094 332 -0.0685 1.00167 333 -0.0659 1.00209 334 -0.0605 1.00322 335 -0.0423 1.01114 336 -0.0265 1.02421 337 0.0432 0.65076 338 0.0587 0.39271 339 0.0675 0.25524 340 0.0737 0.17215 341 0.1141 -0.03544 342 0.1200 -0.03330 343 0.1275 -0.02743 344 0.1332 -0.02222 345 0.1345 -0.02101 346 0.1388 -0.01727 347 0.1420 -0.01463 348 0.1680 -0.00256 349 0.1687 -0.00242 350 0.3064 -0.00000 351 0.3250 -0.00000 352 0.3294 -0.00000 353 0.3500 -0.00000 354 0.3540 -0.00000 355 0.3855 -0.00000 356 0.3926 -0.00000 357 0.4010 -0.00000 358 0.5833 -0.00000 359 0.7130 -0.00000 360 0.7283 -0.00000 361 0.7289 -0.00000 362 0.8385 -0.00000 363 0.8590 -0.00000 364 0.9118 -0.00000 365 0.9157 -0.00000 366 0.9855 -0.00000 367 1.5327 0.00000 368 1.6660 0.00000 369 1.6716 0.00000 370 1.7309 0.00000 371 1.8437 0.00000 372 1.9459 0.00000 373 1.9732 0.00000 374 2.0342 0.00000 375 2.0376 0.00000 376 2.1411 0.00000 377 2.2108 0.00000 378 2.3580 0.00000 379 2.3681 0.00000 380 2.5417 0.00000 381 2.5515 0.00000 382 3.0026 0.00000 383 3.0325 0.00000 384 3.0507 0.00000 385 3.0729 0.00000 386 3.2156 0.00000 387 3.3419 0.00000 388 3.5815 0.00000 389 3.5844 0.00000 390 3.5982 0.00000 391 3.6429 0.00000 392 3.9989 0.00000 393 4.0362 0.00000 394 4.0664 0.00000 395 4.1715 0.00000 396 4.2425 0.00000 397 4.3128 0.00000 398 4.3495 0.00000 399 4.3762 0.00000 400 4.5125 0.00000 401 4.5287 0.00000 402 4.6447 0.00000 403 4.8833 0.00000 404 5.1895 0.00000 405 5.3032 0.00000 406 5.3145 0.00000 407 5.3717 0.00000 408 5.4331 0.00000 409 5.5062 0.00000 410 5.5650 0.00000 411 5.6379 0.00000 412 5.6856 0.00000 413 5.7125 0.00000 414 5.7568 0.00000 415 5.7878 0.00000 416 5.8119 0.00000 417 5.9590 0.00000 418 5.9894 0.00000 419 6.0147 0.00000 420 6.0780 0.00000 421 6.1572 0.00000 422 6.1920 0.00000 423 6.2076 0.00000 424 6.2255 0.00000 425 6.2467 0.00000 426 6.2522 0.00000 427 6.2688 0.00000 428 6.2835 0.00000 429 6.3243 0.00000 430 6.3417 0.00000 431 6.3738 0.00000 432 6.5775 0.00000 433 6.6445 0.00000 434 6.7172 0.00000 435 6.7963 0.00000 436 6.8678 0.00000 437 6.9026 0.00000 438 6.9532 0.00000 439 6.9686 0.00000 440 6.9852 0.00000 441 7.0198 0.00000 442 7.0388 0.00000 443 7.0671 0.00000 444 7.1056 0.00000 445 7.1580 0.00000 446 7.1682 0.00000 447 7.1895 0.00000 448 7.3109 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2714 1.00000 2 -21.8842 1.00000 3 -21.2409 1.00000 4 -20.4990 1.00000 5 -11.3039 1.00000 6 -9.0159 1.00000 7 -8.8449 1.00000 8 -8.8374 1.00000 9 -8.8292 1.00000 10 -8.3731 1.00000 11 -7.6311 1.00000 12 -7.5541 1.00000 13 -7.5040 1.00000 14 -7.4964 1.00000 15 -7.4839 1.00000 16 -7.3888 1.00000 17 -7.1473 1.00000 18 -7.1425 1.00000 19 -7.1410 1.00000 20 -6.6845 1.00000 21 -6.6820 1.00000 22 -6.6730 1.00000 23 -6.6644 1.00000 24 -6.6607 1.00000 25 -6.6588 1.00000 26 -6.4199 1.00000 27 -6.3945 1.00000 28 -6.3843 1.00000 29 -6.3694 1.00000 30 -6.3684 1.00000 31 -6.3622 1.00000 32 -6.3214 1.00000 33 -6.3122 1.00000 34 -6.3075 1.00000 35 -6.3053 1.00000 36 -6.3017 1.00000 37 -6.2992 1.00000 38 -6.2147 1.00000 39 -6.1728 1.00000 40 -6.1622 1.00000 41 -6.1595 1.00000 42 -6.1523 1.00000 43 -6.1488 1.00000 44 -6.1127 1.00000 45 -6.1083 1.00000 46 -6.1021 1.00000 47 -6.0388 1.00000 48 -5.8652 1.00000 49 -5.8620 1.00000 50 -5.8582 1.00000 51 -5.8571 1.00000 52 -5.8558 1.00000 53 -5.8501 1.00000 54 -5.7412 1.00000 55 -5.7349 1.00000 56 -5.7284 1.00000 57 -5.6823 1.00000 58 -5.6676 1.00000 59 -5.6633 1.00000 60 -5.6605 1.00000 61 -5.6551 1.00000 62 -5.6398 1.00000 63 -5.3846 1.00000 64 -5.3826 1.00000 65 -5.3724 1.00000 66 -5.3657 1.00000 67 -5.3612 1.00000 68 -5.3586 1.00000 69 -5.3557 1.00000 70 -5.3529 1.00000 71 -5.3444 1.00000 72 -5.3283 1.00000 73 -5.3180 1.00000 74 -5.3165 1.00000 75 -5.2297 1.00000 76 -5.2266 1.00000 77 -5.2190 1.00000 78 -5.2137 1.00000 79 -5.2108 1.00000 80 -5.2099 1.00000 81 -5.1133 1.00000 82 -5.0962 1.00000 83 -5.0864 1.00000 84 -4.9179 1.00000 85 -4.8923 1.00000 86 -4.8744 1.00000 87 -4.8334 1.00000 88 -4.8036 1.00000 89 -4.7595 1.00000 90 -4.7507 1.00000 91 -4.7431 1.00000 92 -4.7407 1.00000 93 -4.7377 1.00000 94 -4.7343 1.00000 95 -4.7207 1.00000 96 -4.7163 1.00000 97 -4.7123 1.00000 98 -4.7032 1.00000 99 -4.6968 1.00000 100 -4.5967 1.00000 101 -4.5956 1.00000 102 -4.5930 1.00000 103 -4.5014 1.00000 104 -4.4602 1.00000 105 -4.4074 1.00000 106 -4.4034 1.00000 107 -4.3939 1.00000 108 -4.3871 1.00000 109 -4.3817 1.00000 110 -4.3742 1.00000 111 -4.3287 1.00000 112 -4.2477 1.00000 113 -4.2438 1.00000 114 -4.2421 1.00000 115 -4.1338 1.00000 116 -4.1288 1.00000 117 -4.1044 1.00000 118 -4.0865 1.00000 119 -4.0326 1.00000 120 -4.0261 1.00000 121 -4.0227 1.00000 122 -4.0139 1.00000 123 -4.0104 1.00000 124 -4.0075 1.00000 125 -4.0036 1.00000 126 -4.0007 1.00000 127 -3.9979 1.00000 128 -3.9942 1.00000 129 -3.9854 1.00000 130 -3.9689 1.00000 131 -3.7562 1.00000 132 -3.7260 1.00000 133 -3.7162 1.00000 134 -3.7077 1.00000 135 -3.6938 1.00000 136 -3.6871 1.00000 137 -3.6856 1.00000 138 -3.6813 1.00000 139 -3.6545 1.00000 140 -3.6343 1.00000 141 -3.6231 1.00000 142 -3.5576 1.00000 143 -3.5508 1.00000 144 -3.5476 1.00000 145 -3.5409 1.00000 146 -3.5358 1.00000 147 -3.5276 1.00000 148 -3.4824 1.00000 149 -3.4594 1.00000 150 -3.4479 1.00000 151 -3.4412 1.00000 152 -3.4399 1.00000 153 -3.4358 1.00000 154 -3.4320 1.00000 155 -3.4286 1.00000 156 -3.4041 1.00000 157 -3.3879 1.00000 158 -3.3757 1.00000 159 -3.3740 1.00000 160 -3.3633 1.00000 161 -3.3604 1.00000 162 -3.3378 1.00000 163 -3.3139 1.00000 164 -3.3052 1.00000 165 -3.2936 1.00000 166 -3.2507 1.00000 167 -3.2360 1.00000 168 -3.2318 1.00000 169 -3.1881 1.00000 170 -3.1666 1.00000 171 -3.1633 1.00000 172 -3.1574 1.00000 173 -3.1507 1.00000 174 -3.1474 1.00000 175 -3.1412 1.00000 176 -3.1400 1.00000 177 -3.1365 1.00000 178 -3.1110 1.00000 179 -3.1050 1.00000 180 -3.0975 1.00000 181 -3.0762 1.00000 182 -3.0638 1.00000 183 -3.0603 1.00000 184 -3.0496 1.00000 185 -3.0323 1.00000 186 -3.0110 1.00000 187 -3.0046 1.00000 188 -2.9925 1.00000 189 -2.9741 1.00000 190 -2.9696 1.00000 191 -2.9223 1.00000 192 -2.9014 1.00000 193 -2.8822 1.00000 194 -2.8325 1.00000 195 -2.8271 1.00000 196 -2.8246 1.00000 197 -2.8153 1.00000 198 -2.7946 1.00000 199 -2.7241 1.00000 200 -2.7122 1.00000 201 -2.7072 1.00000 202 -2.7000 1.00000 203 -2.6768 1.00000 204 -2.6614 1.00000 205 -2.6412 1.00000 206 -2.5918 1.00000 207 -2.5609 1.00000 208 -2.5563 1.00000 209 -2.5306 1.00000 210 -2.5238 1.00000 211 -2.4353 1.00000 212 -2.4180 1.00000 213 -2.4045 1.00000 214 -2.1624 1.00000 215 -2.1602 1.00000 216 -2.1509 1.00000 217 -2.0841 1.00000 218 -2.0754 1.00000 219 -2.0725 1.00000 220 -2.0689 1.00000 221 -2.0639 1.00000 222 -2.0596 1.00000 223 -2.0407 1.00000 224 -2.0299 1.00000 225 -2.0228 1.00000 226 -1.9901 1.00000 227 -1.9750 1.00000 228 -1.9675 1.00000 229 -1.9590 1.00000 230 -1.9315 1.00000 231 -1.9292 1.00000 232 -1.9170 1.00000 233 -1.9145 1.00000 234 -1.9106 1.00000 235 -1.9066 1.00000 236 -1.8830 1.00000 237 -1.8746 1.00000 238 -1.8685 1.00000 239 -1.8134 1.00000 240 -1.8012 1.00000 241 -1.7925 1.00000 242 -1.7848 1.00000 243 -1.7723 1.00000 244 -1.7707 1.00000 245 -1.7619 1.00000 246 -1.7319 1.00000 247 -1.6789 1.00000 248 -1.6547 1.00000 249 -1.6513 1.00000 250 -1.6466 1.00000 251 -1.6406 1.00000 252 -1.6238 1.00000 253 -1.6189 1.00000 254 -1.6131 1.00000 255 -1.6026 1.00000 256 -1.5912 1.00000 257 -1.5647 1.00000 258 -1.5539 1.00000 259 -1.5488 1.00000 260 -1.5315 1.00000 261 -1.5109 1.00000 262 -1.3284 1.00000 263 -1.3001 1.00000 264 -1.2558 1.00000 265 -1.2093 1.00000 266 -1.2003 1.00000 267 -1.1922 1.00000 268 -1.1526 1.00000 269 -1.1477 1.00000 270 -1.1417 1.00000 271 -1.1372 1.00000 272 -1.1236 1.00000 273 -1.1147 1.00000 274 -1.0425 1.00000 275 -1.0361 1.00000 276 -1.0141 1.00000 277 -0.9416 1.00000 278 -0.9331 1.00000 279 -0.9306 1.00000 280 -0.9268 1.00000 281 -0.9239 1.00000 282 -0.9205 1.00000 283 -0.9086 1.00000 284 -0.8911 1.00000 285 -0.8727 1.00000 286 -0.8149 1.00000 287 -0.7974 1.00000 288 -0.7812 1.00000 289 -0.7751 1.00000 290 -0.7711 1.00000 291 -0.7681 1.00000 292 -0.7614 1.00000 293 -0.7581 1.00000 294 -0.7543 1.00000 295 -0.7478 1.00000 296 -0.7379 1.00000 297 -0.7281 1.00000 298 -0.7239 1.00000 299 -0.7176 1.00000 300 -0.7090 1.00000 301 -0.6679 1.00000 302 -0.6334 1.00000 303 -0.5919 1.00000 304 -0.5575 1.00000 305 -0.4787 1.00000 306 -0.4737 1.00000 307 -0.4670 1.00000 308 -0.4600 1.00000 309 -0.4542 1.00000 310 -0.4360 1.00000 311 -0.3609 1.00000 312 -0.3564 1.00000 313 -0.3510 1.00000 314 -0.2875 1.00000 315 -0.2806 1.00000 316 -0.2784 1.00000 317 -0.2773 1.00000 318 -0.2628 1.00000 319 -0.2577 1.00000 320 -0.2452 1.00000 321 -0.2433 1.00000 322 -0.2267 1.00000 323 -0.1899 1.00000 324 -0.1806 1.00000 325 -0.1780 1.00000 326 -0.1752 1.00000 327 -0.1701 1.00000 328 -0.1581 1.00000 329 -0.1390 1.00000 330 -0.1326 1.00000 331 -0.1267 1.00000 332 -0.1207 1.00001 333 -0.1164 1.00001 334 -0.1149 1.00001 335 -0.1127 1.00002 336 -0.1095 1.00002 337 -0.1026 1.00005 338 -0.0965 1.00011 339 -0.0893 1.00023 340 -0.0751 1.00093 341 -0.0694 1.00155 342 -0.0548 1.00493 343 -0.0011 1.03080 344 0.1202 -0.03316 345 0.1628 -0.00384 346 0.1661 -0.00296 347 0.1703 -0.00211 348 0.1734 -0.00162 349 0.1786 -0.00103 350 0.1922 -0.00028 351 0.2161 -0.00002 352 0.2261 -0.00001 353 0.2286 -0.00000 354 0.4983 -0.00000 355 0.5023 -0.00000 356 0.5143 -0.00000 357 0.5157 -0.00000 358 0.5198 -0.00000 359 0.5240 -0.00000 360 0.7289 -0.00000 361 0.7348 -0.00000 362 0.7422 -0.00000 363 0.7454 -0.00000 364 0.7499 -0.00000 365 0.7511 -0.00000 366 0.8495 -0.00000 367 0.8805 -0.00000 368 0.9081 -0.00000 369 1.2561 -0.00000 370 1.2772 -0.00000 371 1.3777 -0.00000 372 1.7563 0.00000 373 1.7779 0.00000 374 1.7840 0.00000 375 1.7900 0.00000 376 1.8361 0.00000 377 1.8988 0.00000 378 2.7819 0.00000 379 2.8053 0.00000 380 2.8559 0.00000 381 2.9360 0.00000 382 2.9779 0.00000 383 3.0510 0.00000 384 3.3524 0.00000 385 3.3547 0.00000 386 3.3624 0.00000 387 3.8213 0.00000 388 3.8333 0.00000 389 3.8379 0.00000 390 3.9923 0.00000 391 4.0446 0.00000 392 4.0618 0.00000 393 4.0668 0.00000 394 4.0807 0.00000 395 4.1029 0.00000 396 4.1754 0.00000 397 4.2901 0.00000 398 4.3033 0.00000 399 4.3231 0.00000 400 4.6949 0.00000 401 4.7043 0.00000 402 4.7168 0.00000 403 4.7315 0.00000 404 4.7980 0.00000 405 4.9526 0.00000 406 5.0014 0.00000 407 5.0082 0.00000 408 5.0712 0.00000 409 5.3505 0.00000 410 5.4494 0.00000 411 5.5275 0.00000 412 5.6083 0.00000 413 5.6540 0.00000 414 5.6927 0.00000 415 5.7460 0.00000 416 5.8182 0.00000 417 6.0041 0.00000 418 6.1146 0.00000 419 6.1231 0.00000 420 6.1354 0.00000 421 6.1487 0.00000 422 6.1664 0.00000 423 6.2086 0.00000 424 6.2381 0.00000 425 6.2839 0.00000 426 6.3228 0.00000 427 6.3692 0.00000 428 6.4750 0.00000 429 6.5292 0.00000 430 6.5692 0.00000 431 6.6215 0.00000 432 6.6645 0.00000 433 6.6985 0.00000 434 6.7036 0.00000 435 6.7630 0.00000 436 6.7899 0.00000 437 6.8607 0.00000 438 6.8989 0.00000 439 6.9131 0.00000 440 7.0580 0.00000 441 7.0982 0.00000 442 7.1581 0.00000 443 7.2060 0.00000 444 7.2423 0.00000 445 7.2894 0.00000 446 7.4102 0.00000 447 7.4524 0.00000 448 7.5880 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 -6.591 0.000 0.000 -0.012 0.000 -6.690 0.000 0.000 0.000 -6.473 -0.000 0.000 -0.011 0.000 -6.576 -0.000 0.000 -0.000 -6.465 0.001 -0.000 0.000 -0.000 -6.568 -0.012 0.000 0.001 -6.474 0.001 -0.012 0.000 0.001 0.000 -0.011 -0.000 0.001 -6.591 0.000 -0.011 -0.000 -6.690 0.000 0.000 -0.012 0.000 -6.774 0.000 0.000 0.000 -6.576 -0.000 0.000 -0.011 0.000 -6.663 -0.000 0.000 -0.000 -6.568 0.001 -0.000 0.000 -0.000 -6.655 -0.012 0.000 0.001 -6.577 0.001 -0.011 0.000 0.001 0.000 -0.011 -0.000 0.001 -6.690 0.000 -0.011 -0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.053 -0.001 0.000 -0.000 0.000 -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 -6.591 0.000 0.000 -0.012 0.000 -6.690 0.000 0.000 0.000 -6.473 -0.000 0.000 -0.011 0.000 -6.576 -0.000 0.000 -0.000 -6.465 0.001 -0.000 0.000 -0.000 -6.568 -0.012 0.000 0.001 -6.474 0.001 -0.012 0.000 0.001 0.000 -0.011 -0.000 0.001 -6.591 0.000 -0.011 -0.000 -6.690 0.000 0.000 -0.012 0.000 -6.774 0.000 0.000 0.000 -6.576 -0.000 0.000 -0.011 0.000 -6.663 -0.000 0.000 -0.000 -6.568 0.001 -0.000 0.000 -0.000 -6.655 -0.012 0.000 0.001 -6.577 0.001 -0.011 0.000 0.001 0.000 -0.011 -0.000 0.001 -6.690 0.000 -0.011 -0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.053 -0.001 0.000 -0.000 0.000 -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 3.150 -0.002 0.007 -0.232 0.001 -2.116 0.002 -0.004 0.051 -0.001 0.002 -0.001 0.000 0.000 -0.051 0.000 -0.002 4.036 -0.005 0.006 -0.226 0.002 -2.226 0.002 -0.002 0.055 -0.003 0.001 -0.266 -0.001 -0.000 0.015 0.007 -0.005 4.337 0.019 -0.009 -0.004 0.002 -2.757 -0.010 0.007 0.858 -0.142 0.001 -0.327 0.000 -0.000 -0.232 0.006 0.019 4.017 0.000 0.060 -0.002 -0.010 -2.216 0.001 0.008 -0.002 0.000 -0.001 -0.265 -0.000 0.001 -0.226 -0.009 0.000 3.150 -0.001 0.047 0.007 0.000 -2.118 -0.003 -0.000 -0.050 0.001 -0.000 0.003 -2.116 0.002 -0.004 0.060 -0.001 2.714 -0.001 0.002 0.070 0.000 -0.002 0.000 -0.000 -0.000 0.051 0.000 0.002 -2.226 0.002 -0.002 0.047 -0.001 2.247 -0.000 -0.001 0.073 0.002 -0.000 0.251 0.001 -0.000 -0.017 -0.004 0.002 -2.757 -0.010 0.007 0.002 -0.000 2.953 0.005 -0.006 -0.746 0.099 -0.001 0.381 -0.001 0.000 0.051 -0.002 -0.010 -2.216 0.000 0.070 -0.001 0.005 2.243 -0.001 -0.005 0.001 -0.001 0.000 0.251 0.000 -0.001 0.055 0.007 0.001 -2.118 0.000 0.073 -0.006 -0.001 2.718 0.003 -0.000 0.049 -0.001 0.000 -0.003 0.002 -0.003 0.858 0.008 -0.003 -0.002 0.002 -0.746 -0.005 0.003 2.318 -0.470 0.001 0.188 -0.000 -0.000 -0.001 0.001 -0.142 -0.002 -0.000 0.000 -0.000 0.099 0.001 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.266 0.001 0.000 -0.050 -0.000 0.251 -0.001 -0.001 0.049 0.001 -0.000 0.280 0.000 -0.000 -0.014 0.000 -0.001 -0.327 -0.001 0.001 -0.000 0.001 0.381 0.000 -0.001 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 -0.001 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) -37.69877 E6 (eV) : -19.9313 E8 (eV) : -17.7674 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388354.50031387592.28361************ -487.46167 -175.93015 55.89204 Hartree398704.00165398104.84639************ -304.31630 -120.63448 83.48371 E(xc) -2990.66249 -2991.27155 -3010.12201 -0.70419 -0.21413 -0.13197 Local ************************805067.80681 772.55031 298.85386 -136.82495 n-local 306.71192 307.29331 244.67688 -0.84741 -0.96897 -0.75363 augment 3335.96325 3335.83155 3451.81696 0.66438 -0.28545 -0.53125 Kinetic 9846.47220 9849.44832 10190.17118 19.44871 -2.62205 -2.38913 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.66961 -39.61828 -26.65257 0.02466 0.02128 -0.01975 ------------------------------------------------------------------------------------- Total -66.15854 -65.86587 3.06476 -0.64152 -1.78009 -1.27493 in kB -34.27390 -34.12228 1.58772 -0.33234 -0.92219 -0.66048 external pressure = -22.27 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.103E+01 0.582E-02 0.287E+04 0.102E+01 0.217E-01 -.287E+04 0.190E-01 -.307E-01 -.101E+01 0.608E-04 0.166E-03 0.431E-02 -.281E+00 -.205E+01 0.287E+04 0.282E+00 0.205E+01 -.287E+04 -.421E-02 0.754E-02 -.103E+01 0.130E-04 -.152E-03 0.420E-02 -.573E+00 -.767E+00 0.287E+04 0.569E+00 0.780E+00 -.287E+04 0.438E-02 -.143E-01 -.105E+01 0.806E-04 0.155E-03 0.426E-02 0.230E+00 -.277E+01 0.287E+04 -.236E+00 0.276E+01 -.287E+04 0.549E-02 0.145E-01 -.105E+01 0.618E-04 -.105E-03 0.423E-02 0.956E-01 0.187E+01 0.287E+04 -.101E+00 -.187E+01 -.287E+04 0.863E-02 -.119E-01 -.105E+01 0.530E-05 0.159E-03 0.419E-02 -.326E+00 0.179E+00 0.286E+04 0.323E+00 -.206E+00 -.286E+04 0.517E-02 0.236E-01 -.108E+01 -.208E-04 -.721E-04 0.421E-02 -.131E+01 0.246E+01 0.287E+04 0.129E+01 -.244E+01 -.287E+04 0.178E-01 -.215E-01 -.108E+01 0.246E-04 0.105E-03 0.421E-02 0.395E+00 0.216E-01 0.287E+04 -.410E+00 -.364E-01 -.287E+04 0.146E-01 0.136E-01 -.106E+01 0.151E-04 -.119E-03 0.416E-02 0.375E+00 -.214E+01 0.287E+04 -.383E+00 0.213E+01 -.287E+04 0.942E-02 0.343E-02 -.105E+01 -.884E-04 -.129E-03 0.424E-02 0.366E+00 -.290E+00 0.287E+04 -.381E+00 0.326E+00 -.287E+04 0.165E-01 -.395E-01 -.101E+01 -.879E-04 0.146E-03 0.428E-02 -.591E+00 -.156E+01 0.287E+04 0.582E+00 0.154E+01 -.287E+04 0.117E-01 0.103E-01 -.100E+01 0.111E-04 -.197E-03 0.423E-02 0.101E+01 -.750E+00 0.288E+04 -.101E+01 0.789E+00 -.288E+04 0.297E-02 -.374E-01 -.105E+01 -.553E-04 0.129E-03 0.423E-02 -.479E+00 0.111E+01 0.287E+04 0.492E+00 -.114E+01 -.287E+04 -.112E-01 0.217E-01 -.107E+01 0.529E-05 -.136E-03 0.415E-02 0.600E-01 0.240E+01 0.287E+04 -.556E-01 -.239E+01 -.287E+04 -.528E-02 -.166E-01 -.101E+01 0.293E-04 0.705E-04 0.419E-02 0.246E+00 0.101E+01 0.286E+04 -.238E+00 -.102E+01 -.286E+04 -.937E-02 0.124E-01 -.998E+00 0.889E-06 -.147E-03 0.407E-02 0.119E+01 0.185E+01 0.287E+04 -.119E+01 -.184E+01 -.287E+04 0.104E-02 -.149E-01 -.101E+01 -.587E-04 0.118E-03 0.414E-02 0.182E+00 -.230E+01 0.106E+04 -.188E+00 0.230E+01 -.106E+04 0.871E-02 -.545E-02 -.382E+00 -.230E-04 -.302E-04 0.219E-02 -.272E+01 0.441E+00 0.107E+04 0.274E+01 -.410E+00 -.107E+04 -.875E-02 -.272E-01 -.414E+00 0.522E-04 0.227E-03 0.227E-02 -.314E+01 -.355E+01 0.107E+04 0.316E+01 0.357E+01 -.107E+04 -.132E-01 -.107E-01 -.394E+00 0.102E-03 0.974E-05 0.220E-02 0.370E+01 0.130E+01 0.107E+04 -.368E+01 -.128E+01 -.107E+04 -.136E-01 -.249E-01 -.356E+00 -.131E-03 0.197E-03 0.228E-02 -.228E-01 0.684E+00 0.105E+04 0.306E-01 -.683E+00 -.105E+04 -.316E-02 0.619E-02 -.402E+00 -.371E-04 -.339E-03 0.218E-02 0.348E+01 0.454E+01 0.105E+04 -.336E+01 -.448E+01 -.105E+04 -.110E+00 -.419E-01 -.505E+00 -.137E-03 -.152E-04 0.233E-02 -.257E+00 -.285E+01 0.106E+04 0.283E+00 0.288E+01 -.106E+04 -.233E-01 -.200E-01 -.367E+00 -.293E-04 -.137E-03 0.227E-02 -.152E+00 0.238E+01 0.106E+04 0.224E+00 -.236E+01 -.106E+04 -.650E-01 -.227E-01 -.480E+00 -.667E-05 -.300E-04 0.237E-02 -.396E+01 0.440E+00 0.108E+04 0.394E+01 -.413E+00 -.108E+04 0.166E-01 -.296E-01 -.361E+00 0.872E-04 0.169E-03 0.219E-02 -.264E+00 -.607E+01 0.108E+04 0.256E+00 0.604E+01 -.108E+04 0.952E-02 0.297E-01 -.369E+00 0.750E-04 0.616E-04 0.214E-02 0.306E+01 0.143E+01 0.108E+04 -.308E+01 -.144E+01 -.108E+04 0.202E-01 0.950E-03 -.302E+00 -.101E-04 0.148E-03 0.219E-02 0.304E+01 -.463E+01 0.107E+04 -.306E+01 0.461E+01 -.107E+04 0.221E-01 0.252E-01 -.363E+00 -.155E-03 0.670E-04 0.210E-02 -.331E+01 0.417E+01 0.106E+04 0.327E+01 -.417E+01 -.106E+04 0.374E-01 0.587E-02 -.415E+00 0.592E-04 -.408E-04 0.225E-02 0.252E+00 0.618E+00 0.105E+04 -.284E+00 -.634E+00 -.105E+04 0.315E-01 0.203E-01 -.425E+00 0.709E-04 -.246E-03 0.212E-02 0.552E+00 0.657E+01 0.106E+04 -.593E+00 -.658E+01 -.106E+04 0.384E-01 0.230E-01 -.380E+00 0.817E-04 0.262E-04 0.215E-02 -.417E-01 -.318E+01 0.105E+04 0.328E-01 0.312E+01 -.105E+04 0.854E-02 0.712E-01 -.483E+00 -.458E-05 -.617E-04 0.223E-02 0.129E+02 0.190E+02 -.759E+03 -.127E+02 -.189E+02 0.759E+03 -.181E+00 -.749E-01 0.628E-01 -.275E-03 -.875E-04 -.281E-02 0.159E+02 -.547E+01 -.739E+03 -.159E+02 0.545E+01 0.739E+03 0.203E-01 0.186E-01 0.354E+00 -.291E-03 -.506E-05 -.269E-02 0.976E+01 0.943E+01 -.780E+03 -.972E+01 -.943E+01 0.780E+03 -.193E-01 0.338E-02 0.318E+00 -.165E-03 -.122E-03 -.242E-02 0.195E+01 -.439E+01 -.771E+03 -.197E+01 0.437E+01 0.770E+03 0.267E-01 0.226E-01 0.405E+00 -.354E-04 0.802E-04 -.257E-02 0.211E+01 0.148E+02 -.783E+03 -.210E+01 -.148E+02 0.783E+03 -.683E-02 0.229E-01 0.356E+00 -.785E-04 -.249E-03 -.270E-02 -.464E+01 -.520E+01 -.785E+03 0.465E+01 0.522E+01 0.785E+03 -.710E-02 -.902E-02 0.403E+00 -.220E-04 -.144E-03 -.259E-02 0.265E+01 0.578E+01 -.787E+03 -.266E+01 -.580E+01 0.787E+03 0.169E-01 0.355E-01 0.390E+00 -.260E-03 -.921E-04 -.238E-02 0.710E+01 -.607E+01 -.778E+03 -.708E+01 0.613E+01 0.778E+03 -.128E-01 -.537E-01 0.411E+00 -.170E-03 -.132E-03 -.272E-02 -.170E+02 -.824E+01 -.742E+03 0.170E+02 0.822E+01 0.742E+03 0.223E-01 0.216E-01 0.324E+00 0.279E-03 0.214E-03 -.281E-02 -.101E+02 0.156E+02 -.741E+03 0.101E+02 -.156E+02 0.741E+03 -.144E-01 0.160E-01 0.340E+00 0.162E-03 -.246E-04 -.295E-02 -.146E+01 -.100E+02 -.715E+03 0.150E+01 0.100E+02 0.715E+03 -.378E-01 0.157E-01 0.291E+00 0.468E-04 0.124E-03 -.295E-02 -.105E+02 0.617E+01 -.768E+03 0.105E+02 -.629E+01 0.767E+03 -.121E-01 0.122E+00 0.458E+00 0.275E-03 -.652E-04 -.253E-02 -.681E+01 -.165E+02 -.753E+03 0.677E+01 0.166E+02 0.752E+03 0.336E-01 -.890E-01 0.502E+00 0.166E-03 0.232E-03 -.256E-02 -.149E+01 -.178E+01 -.791E+03 0.148E+01 0.179E+01 0.790E+03 0.116E-01 0.425E-02 0.343E+00 0.103E-03 0.903E-04 -.236E-02 0.445E+01 -.189E+02 -.764E+03 -.446E+01 0.190E+02 0.763E+03 0.162E-01 0.142E-02 0.366E+00 0.258E-04 0.224E-03 -.270E-02 -.340E+01 0.670E+01 -.786E+03 0.340E+01 -.669E+01 0.785E+03 -.263E-02 0.895E-03 0.375E+00 0.233E-03 -.553E-04 -.268E-02 0.157E+02 0.619E+02 -.239E+04 -.164E+02 -.628E+02 0.239E+04 0.664E+00 0.885E+00 0.265E+01 -.493E-03 -.114E-03 -.120E-01 0.252E+02 0.626E+02 -.261E+04 -.252E+02 -.629E+02 0.261E+04 0.517E-01 0.290E+00 0.910E+00 -.895E-03 -.810E-03 -.102E-01 0.706E+02 0.534E+02 -.252E+04 -.712E+02 -.541E+02 0.251E+04 0.542E+00 0.670E+00 0.226E+01 -.106E-02 -.294E-03 -.101E-01 -.162E+02 0.673E+02 -.259E+04 0.163E+02 -.675E+02 0.259E+04 -.515E-01 0.164E+00 0.780E+00 0.350E-03 -.102E-02 -.108E-01 0.237E+02 -.820E+02 -.246E+04 -.235E+02 0.829E+02 0.246E+04 -.187E+00 -.750E+00 0.162E+01 -.537E-03 0.755E-03 -.101E-01 0.978E+01 -.240E+02 -.263E+04 -.984E+01 0.240E+02 0.263E+04 0.661E-01 -.188E-01 0.813E+00 0.968E-04 -.205E-04 -.944E-02 0.501E+02 -.308E+02 -.258E+04 -.504E+02 0.311E+02 0.258E+04 0.311E+00 -.216E+00 0.109E+01 -.469E-03 0.746E-04 -.926E-02 0.734E+01 0.878E+01 -.264E+04 -.735E+01 -.876E+01 0.264E+04 0.102E-01 -.104E-01 0.908E+00 -.238E-03 -.531E-03 -.941E-02 0.147E+02 0.204E+02 -.264E+04 -.147E+02 -.205E+02 0.264E+04 0.368E-01 0.119E+00 0.919E+00 -.287E-03 -.222E-03 -.931E-02 0.330E+01 0.118E+02 -.262E+04 -.334E+01 -.118E+02 0.262E+04 0.595E-01 0.148E-01 0.944E+00 0.356E-03 -.170E-03 -.959E-02 -.242E+02 0.194E+02 -.263E+04 0.242E+02 -.195E+02 0.263E+04 0.253E-01 0.768E-01 0.867E+00 0.835E-03 -.359E-03 -.977E-02 -.792E+02 0.216E+02 -.251E+04 0.798E+02 -.217E+02 0.251E+04 -.524E+00 0.196E+00 0.746E+00 0.120E-02 -.263E-04 -.112E-01 -.114E+02 -.189E+02 -.264E+04 0.114E+02 0.189E+02 0.264E+04 -.388E-01 -.380E-01 0.871E+00 -.594E-04 0.281E-03 -.939E-02 -.453E+02 -.841E+02 -.247E+04 0.458E+02 0.847E+02 0.247E+04 -.417E+00 -.513E+00 0.194E+00 0.451E-03 0.115E-02 -.105E-01 -.571E+01 -.486E+02 -.262E+04 0.572E+01 0.487E+02 0.262E+04 -.138E-01 -.603E-01 0.838E+00 0.199E-03 0.736E-03 -.939E-02 -.324E+02 -.285E+02 -.262E+04 0.324E+02 0.285E+02 0.262E+04 -.111E-01 -.238E-01 0.871E+00 0.588E-03 0.450E-03 -.973E-02 -.640E+02 0.631E+02 -.296E+03 0.690E+02 -.685E+02 0.298E+03 -.533E+01 0.560E+01 -.134E+01 0.199E-03 0.146E-03 -.281E-02 -.549E+02 -.698E+02 -.286E+03 0.584E+02 0.751E+02 0.284E+03 -.403E+01 -.531E+01 0.236E+01 0.142E-03 0.402E-03 -.197E-02 -.420E+02 0.215E+02 -.307E+03 0.495E+02 -.239E+02 0.308E+03 -.758E+01 0.246E+01 -.118E+01 -.730E-03 0.266E-03 -.211E-02 0.165E+02 -.947E+02 -.316E+03 -.167E+02 0.103E+03 0.317E+03 -.347E-01 -.804E+01 -.929E+00 -.414E-03 0.297E-03 -.142E-02 -.447E+01 -.262E+02 -.177E+04 -.350E+02 0.282E+02 0.178E+04 0.398E+02 -.229E+01 -.983E+01 -.515E-04 0.217E-02 -.152E-01 0.173E+03 0.799E+01 -.183E+04 -.209E+03 -.349E+02 0.182E+04 0.361E+02 0.269E+02 0.751E+01 -.327E-02 0.105E-02 -.951E-02 -.281E+03 0.113E+03 -.152E+04 0.324E+03 -.123E+03 0.149E+04 -.417E+02 0.984E+01 0.247E+02 0.114E-01 -.249E-02 -.116E-01 0.180E+03 -.175E+03 -.156E+04 -.213E+03 0.210E+03 0.154E+04 0.340E+02 -.347E+02 0.128E+02 -.897E-02 0.963E-02 -.723E-02 0.175E+02 0.150E+03 -.167E+04 -.193E+02 -.154E+03 0.168E+04 0.132E+01 0.402E+01 -.599E+01 -.165E-03 -.147E-02 -.853E-03 ----------------------------------------------------------------------------------------------- -.530E+02 0.776E+00 -.279E+02 0.568E-13 -.341E-12 0.432E-11 0.530E+02 -.786E+00 0.281E+02 -.190E-02 0.988E-02 -.153E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00379 6.36646 0.01716 0.001145 -0.002999 -0.009950 9.61951 8.76647 0.01354 -0.003375 0.001144 -0.008003 8.23335 6.36690 0.01276 -0.000053 -0.000712 -0.014789 6.84541 8.76755 0.01915 0.000209 0.000222 -0.013207 12.38969 3.96414 0.01816 0.003551 -0.004717 -0.009301 11.00562 1.56217 0.02736 0.002788 -0.003515 -0.007663 9.61950 3.96386 0.01694 0.000675 -0.003633 -0.014204 2.69124 1.56655 0.02271 0.000020 -0.001479 -0.009016 15.16104 8.76642 0.02396 0.001606 -0.001449 -0.012819 13.77292 6.36727 0.01416 0.001428 -0.003360 -0.003800 12.38898 8.76486 0.02079 0.002467 -0.003196 -0.001705 5.45931 6.36672 0.01067 -0.000534 0.001292 -0.011351 8.23216 1.56138 0.02371 0.001928 -0.004760 -0.007632 6.84728 3.96319 0.01427 -0.000818 -0.001975 -0.017169 5.46087 1.56326 0.02740 -0.001033 -0.001344 0.001368 4.07445 3.96377 0.01710 0.000016 -0.001351 0.000381 12.39020 7.16197 2.31676 0.001984 0.000034 -0.010355 11.00779 4.75965 2.31037 0.003102 0.003697 -0.021620 9.62127 7.16574 2.30888 0.004141 0.001460 -0.022899 13.77775 4.76179 2.30955 0.006032 0.000590 -0.006824 11.00621 9.56242 2.32147 0.004568 0.006554 -0.012337 4.08412 2.36692 2.32807 0.014613 0.010615 0.018984 8.23746 9.56982 2.31051 0.002744 0.008427 -0.014027 12.39899 2.36234 2.32230 0.007226 0.003862 -0.011305 8.23464 4.76107 2.30271 0.001377 -0.002157 -0.021945 6.84663 7.16351 2.30327 0.002281 -0.001121 -0.030409 5.46234 4.76087 2.30455 0.003546 -0.005402 -0.007624 15.16105 7.16093 2.31006 -0.000558 -0.000576 -0.015921 9.62065 2.35869 2.31622 -0.003576 0.005410 -0.018497 13.77515 9.56235 2.32309 -0.000298 0.003036 -0.009605 6.84797 2.36250 2.32034 -0.002401 0.009049 -0.003945 16.54963 9.56127 2.32566 -0.000317 0.008900 -0.018890 5.47090 3.16245 4.58776 0.034565 0.023349 0.053530 4.07288 5.55772 4.55375 -0.000342 0.002924 -0.009074 2.69574 3.15887 4.58404 0.015559 0.005515 -0.005582 12.38879 5.55453 4.56762 0.005847 0.004032 -0.015796 6.84741 0.75945 4.58551 -0.000361 0.001581 -0.010360 11.00551 7.96239 4.57714 0.004839 0.007738 -0.019775 4.07739 0.76373 4.58245 0.006789 0.011077 -0.015886 13.77771 7.96550 4.57309 0.006370 0.006548 -0.012352 9.62729 5.55871 4.55401 0.009907 0.001208 -0.039095 8.23945 3.15537 4.56198 0.003807 0.001096 -0.019294 6.85342 5.56142 4.54272 0.002627 0.017908 -0.029462 11.01405 3.14824 4.56740 0.011476 0.000868 -0.040698 8.23323 7.97992 4.55041 -0.001853 0.025622 -0.053022 1.30650 0.76240 4.58305 0.006190 0.011308 -0.013729 5.46253 7.96469 4.56879 0.002709 0.021087 -0.040271 9.62143 0.75886 4.58405 0.002512 0.010455 -0.018848 6.84729 3.95588 6.83994 -0.011913 0.000568 -0.017569 5.45804 1.54778 6.88811 -0.009138 -0.017639 0.008308 4.05802 3.96317 6.86519 -0.025808 0.019070 0.030224 8.23645 1.55284 6.87952 0.011424 -0.008319 -0.012145 5.46370 6.37586 6.81494 -0.012888 0.050625 -0.037936 15.15977 8.76109 6.88511 0.003431 0.015026 -0.006490 13.76236 6.36802 6.84518 0.003017 0.011229 0.007525 12.38964 8.76123 6.88423 0.006089 0.006145 -0.002612 2.68647 1.55361 6.88686 0.010033 0.012423 -0.001980 12.38654 3.95717 6.87508 0.019674 0.009766 -0.005361 11.00512 1.55436 6.88633 0.014774 0.003785 -0.011986 9.64519 3.95454 6.83517 0.062652 0.006121 -0.058862 9.62139 8.76529 6.87629 0.016383 0.028902 -0.005840 8.25953 6.39588 6.80076 0.055105 0.081844 -0.062914 6.85109 8.76491 6.87614 -0.000517 0.026578 -0.009456 11.00787 6.36160 6.87256 0.021140 0.011490 -0.008912 8.22533 3.93845 9.28132 -0.334848 0.152676 0.004366 8.12241 5.38316 8.76921 -0.458738 -0.072744 0.058465 5.57700 4.84981 9.50142 -0.067202 0.061557 -0.047672 4.67471 6.09980 9.46826 -0.142072 -0.109638 -0.052677 7.54141 4.63810 9.11996 0.401880 -0.234895 -0.460243 4.64385 5.12703 9.35444 0.153784 0.003842 0.249103 8.72499 3.64843 11.16690 0.488855 -0.186880 0.091713 6.58469 4.89844 11.55383 0.117189 0.000530 0.415203 7.54500 3.89480 11.96355 -0.487432 -0.044922 0.573541 ----------------------------------------------------------------------------------- total drift: -0.000179 -0.000090 0.016247 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8016234000 eV energy without entropy= -454.8073947028 energy(sigma->0) = -454.80354717 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.366 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 0.274 7.199 7.838 27 0.365 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.198 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.367 0.277 7.188 7.831 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.275 7.198 7.840 42 0.366 0.274 7.199 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.275 7.199 7.840 45 0.367 0.274 7.202 7.843 46 0.366 0.274 7.198 7.837 47 0.366 0.275 7.196 7.837 48 0.365 0.273 7.199 7.837 49 0.359 0.224 7.202 7.786 50 0.374 0.212 7.208 7.795 51 0.363 0.212 7.208 7.783 52 0.375 0.214 7.207 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.794 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.793 60 0.378 0.218 7.216 7.812 61 0.377 0.218 7.200 7.794 62 0.384 0.226 7.223 7.833 63 0.376 0.216 7.203 7.794 64 0.376 0.217 7.203 7.795 65 1.151 0.637 0.351 2.139 66 1.143 0.646 0.337 2.126 67 1.161 0.647 0.348 2.156 68 1.175 0.625 0.348 2.149 69 0.149 0.637 0.000 0.786 70 0.148 0.637 0.000 0.785 71 0.155 0.625 0.000 0.780 72 0.156 0.622 0.000 0.778 73 0.521 0.700 0.112 1.333 -------------------------------------------------- tot 29.45 21.42 462.37 513.24 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 0.001 0.000 0.001 -------------------------------------------------- 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): 6822.660 User time (sec): 6006.262 System time (sec): 816.398 Elapsed time (sec): 6829.280 Maximum memory used (kb): 223048. Average memory used (kb): N/A Minor page faults: 217969 Major page faults: 0 Voluntary context switches: 3418