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 2024.09.23 10:25:31 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- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79 32 2.81 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 16 2.77 6 2.77 8 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 13 2.77 5 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 23 2.79 22 2.79 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 10 2.77 4 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 16 2.77 3 2.77 10 2.77 14 2.78 27 2.79 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 15 2.77 11 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.79 21 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80 22 2.81 17 0.744 0.746 0.080- 19 2.77 21 2.77 30 2.77 40 2.77 36 2.77 28 2.77 20 2.77 38 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 25 2.77 29 2.78 19 2.78 44 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 41 2.76 45 2.76 21 2.77 17 2.77 23 2.77 38 2.77 18 2.78 25 2.78 26 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 17 2.77 24 2.77 28 2.77 36 2.77 22 2.77 35 2.78 5 2.79 16 2.80 10 2.80 21 0.495 0.996 0.080- 19 2.77 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 38 2.77 39 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.78 15 2.79 8 2.79 16 2.81 23 0.244 0.996 0.080- 45 2.74 24 2.76 22 2.77 21 2.77 19 2.77 32 2.77 39 2.78 26 2.78 46 2.78 8 2.79 4 2.79 2 2.80 24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.76 22 2.77 20 2.77 18 2.77 29 2.77 32 2.77 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78 19 2.78 7 2.79 14 2.79 3 2.79 26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.76 28 2.77 27 2.78 25 2.78 23 2.78 19 2.78 47 2.78 4 2.79 3 2.79 12 2.80 27 0.244 0.495 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 33 2.78 25 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 40 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.78 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 17 2.77 31 2.77 28 2.77 29 2.77 32 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.245 0.080- 42 2.75 33 2.75 21 2.77 30 2.77 22 2.77 29 2.77 25 2.77 27 2.78 37 2.78 13 2.79 15 2.79 14 2.80 32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.76 28 2.77 29 2.77 30 2.77 24 2.77 23 2.77 9 2.80 4 2.81 6 2.81 33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.75 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78 51 2.78 43 2.78 42 2.79 50 2.83 34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78 43 2.78 53 2.78 51 2.79 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 44 2.77 20 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 48 2.78 31 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77 39 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.78 23 2.78 22 2.78 50 2.80 61 2.80 57 2.80 40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 55 2.77 47 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.76 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78 60 2.79 44 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.74 31 2.75 25 2.77 49 2.77 48 2.77 44 2.77 37 2.77 41 2.78 60 2.79 33 2.79 43 2.79 52 2.82 43 0.328 0.579 0.156- 26 2.74 25 2.74 27 2.75 47 2.77 62 2.77 41 2.78 34 2.78 33 2.78 49 2.78 42 2.79 53 2.79 45 2.79 44 0.830 0.327 0.157- 35 2.75 24 2.75 46 2.75 29 2.76 60 2.76 48 2.77 36 2.77 42 2.77 18 2.78 41 2.79 58 2.80 59 2.82 45 0.327 0.831 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 47 2.77 39 2.77 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 43 2.77 45 2.77 40 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.77 44 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.75 42 2.77 50 2.77 52 2.77 53 2.78 43 2.78 51 2.79 60 2.79 62 2.83 50 0.411 0.161 0.237- 61 2.75 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.79 53 2.79 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.79 37 2.79 42 2.82 53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 49 2.78 34 2.78 55 2.79 43 2.79 51 2.79 62 2.80 54 0.911 0.911 0.237- 52 2.76 56 2.77 53 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 64 2.76 50 2.76 61 2.77 52 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 57 2.77 59 2.77 64 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.663 0.411 0.235- 66 2.72 58 2.75 59 2.76 44 2.76 64 2.77 52 2.78 42 2.79 41 2.79 49 2.79 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.76 43 2.77 53 2.80 60 2.81 49 2.83 63 0.161 0.912 0.237- 62 2.75 57 2.75 59 2.76 61 2.77 54 2.78 53 2.78 46 2.80 47 2.81 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.76 60 2.77 58 2.78 61 2.78 38 2.80 36 2.81 41 2.82 65 0.535 0.428 0.325- 69 0.99 66 1.56 66 0.468 0.569 0.299- 69 1.02 65 1.56 62 2.12 60 2.72 67 0.247 0.505 0.330- 70 0.99 68 1.55 68 0.106 0.644 0.329- 70 0.97 67 1.55 69 0.444 0.514 0.321- 65 0.99 66 1.02 70 0.151 0.549 0.318- 68 0.97 67 0.99 71 0.596 0.334 0.378- 72 0.345 0.455 0.403- 73 0.474 0.458 0.397- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660617090 0.662964350 0.000715160 0.411066480 0.912792240 0.000644470 0.410882960 0.662992040 0.000743660 0.160578630 0.912901390 0.000974970 0.910527050 0.412949050 0.000790160 0.910941560 0.162610330 0.001216270 0.660878130 0.412823850 0.000880450 0.160817800 0.162968630 0.000871620 0.910640750 0.912916470 0.001101140 0.910379640 0.663122710 0.000571890 0.660636180 0.912878460 0.000785480 0.160671940 0.662980170 0.000524060 0.660831940 0.162610500 0.001007720 0.411069080 0.412621690 0.000718860 0.410978510 0.162660080 0.000882970 0.160771020 0.412717570 0.000503150 0.744253280 0.745848750 0.079859400 0.744766400 0.495482170 0.079799810 0.494523180 0.746062030 0.079680820 0.994096310 0.495751570 0.079391770 0.494595400 0.995567750 0.080047380 0.244560410 0.245661090 0.079757750 0.244340200 0.996313410 0.079626490 0.994734500 0.245446180 0.080007520 0.494588130 0.495555960 0.079432040 0.244058690 0.745923290 0.079504690 0.244149990 0.495494060 0.079096700 0.994152010 0.745737260 0.079683770 0.744894420 0.245106910 0.079959260 0.744306480 0.995515650 0.080162070 0.494597340 0.245297230 0.079839520 0.994605450 0.995230550 0.080452690 0.327931690 0.327704850 0.156949670 0.077291240 0.578304710 0.156410340 0.077443190 0.328048700 0.157340000 0.827676990 0.578130120 0.157397310 0.577848970 0.078237220 0.157941530 0.577896600 0.828672100 0.157854400 0.327619250 0.079005730 0.157839580 0.827463970 0.829312760 0.157622460 0.578592790 0.578907040 0.156795290 0.579292830 0.327648870 0.156763580 0.327866940 0.578912350 0.156146710 0.829736310 0.327002870 0.157478130 0.326561490 0.831457860 0.156781410 0.077909380 0.078622440 0.158041400 0.077882640 0.828749700 0.157791610 0.828536840 0.078038260 0.158138440 0.411708700 0.410435690 0.234173440 0.411468060 0.160829580 0.237099300 0.160008570 0.410299930 0.234918040 0.661808730 0.160900460 0.236648890 0.160900130 0.661885810 0.234726090 0.910965830 0.911424290 0.237385980 0.909372900 0.662238340 0.235479520 0.661027130 0.911696210 0.237254210 0.161005830 0.160991970 0.237139080 0.911157750 0.411380420 0.236919370 0.911466980 0.161096290 0.237459070 0.663176790 0.411196080 0.235101410 0.411031410 0.912799000 0.237007090 0.411127750 0.665972570 0.233299190 0.161195250 0.912418860 0.237121380 0.661352630 0.662201080 0.237027110 0.534555170 0.427634770 0.325266500 0.468355450 0.569300360 0.298806010 0.247311180 0.505199350 0.329844260 0.106282290 0.644377350 0.328831680 0.443925070 0.513751690 0.321169140 0.150839010 0.548594280 0.318382530 0.595751520 0.334476650 0.377997360 0.345343650 0.454680020 0.403095700 0.473964310 0.458279400 0.397103450 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66061709 0.66296435 0.00071516 0.41106648 0.91279224 0.00064447 0.41088296 0.66299204 0.00074366 0.16057863 0.91290139 0.00097497 0.91052705 0.41294905 0.00079016 0.91094156 0.16261033 0.00121627 0.66087813 0.41282385 0.00088045 0.16081780 0.16296863 0.00087162 0.91064075 0.91291647 0.00110114 0.91037964 0.66312271 0.00057189 0.66063618 0.91287846 0.00078548 0.16067194 0.66298017 0.00052406 0.66083194 0.16261050 0.00100772 0.41106908 0.41262169 0.00071886 0.41097851 0.16266008 0.00088297 0.16077102 0.41271757 0.00050315 0.74425328 0.74584875 0.07985940 0.74476640 0.49548217 0.07979981 0.49452318 0.74606203 0.07968082 0.99409631 0.49575157 0.07939177 0.49459540 0.99556775 0.08004738 0.24456041 0.24566109 0.07975775 0.24434020 0.99631341 0.07962649 0.99473450 0.24544618 0.08000752 0.49458813 0.49555596 0.07943204 0.24405869 0.74592329 0.07950469 0.24414999 0.49549406 0.07909670 0.99415201 0.74573726 0.07968377 0.74489442 0.24510691 0.07995926 0.74430648 0.99551565 0.08016207 0.49459734 0.24529723 0.07983952 0.99460545 0.99523055 0.08045269 0.32793169 0.32770485 0.15694967 0.07729124 0.57830471 0.15641034 0.07744319 0.32804870 0.15734000 0.82767699 0.57813012 0.15739731 0.57784897 0.07823722 0.15794153 0.57789660 0.82867210 0.15785440 0.32761925 0.07900573 0.15783958 0.82746397 0.82931276 0.15762246 0.57859279 0.57890704 0.15679529 0.57929283 0.32764887 0.15676358 0.32786694 0.57891235 0.15614671 0.82973631 0.32700287 0.15747813 0.32656149 0.83145786 0.15678141 0.07790938 0.07862244 0.15804140 0.07788264 0.82874970 0.15779161 0.82853684 0.07803826 0.15813844 0.41170870 0.41043569 0.23417344 0.41146806 0.16082958 0.23709930 0.16000857 0.41029993 0.23491804 0.66180873 0.16090046 0.23664889 0.16090013 0.66188581 0.23472609 0.91096583 0.91142429 0.23738598 0.90937290 0.66223834 0.23547952 0.66102713 0.91169621 0.23725421 0.16100583 0.16099197 0.23713908 0.91115775 0.41138042 0.23691937 0.91146698 0.16109629 0.23745907 0.66317679 0.41119608 0.23510141 0.41103141 0.91279900 0.23700709 0.41112775 0.66597257 0.23329919 0.16119525 0.91241886 0.23712138 0.66135263 0.66220108 0.23702711 0.53455517 0.42763477 0.32526650 0.46835545 0.56930036 0.29880601 0.24731118 0.50519935 0.32984426 0.10628229 0.64437735 0.32883168 0.44392507 0.51375169 0.32116914 0.15083901 0.54859428 0.31838253 0.59575152 0.33447665 0.37799736 0.34534365 0.45468002 0.40309570 0.47396431 0.45827940 0.39710345 position of ions in cartesian coordinates (Angst): 10.99930424 6.36547636 0.02077712 9.61747003 8.76420795 0.01872341 8.23068064 6.36574223 0.02160512 6.84094158 8.76525596 0.02832523 12.38408362 3.96494535 0.02295605 11.00093926 1.56130901 0.03533558 9.61555720 3.96374324 0.02557920 2.68637905 1.56474924 0.02532266 15.15688821 8.76540075 0.03199077 13.76927429 6.36699686 0.01661478 12.38490207 8.76503580 0.02282009 5.45655050 6.36562826 0.01522521 8.22800009 1.56131064 0.02927670 6.84482880 3.96180219 0.02088462 5.45817517 1.56178669 0.02565241 4.07033098 3.96272279 0.01461772 12.38603570 7.16129395 2.32010818 11.00383018 4.75739011 2.31837694 9.61848559 7.16334177 2.31492000 13.76961914 4.75997676 2.30652240 11.00240858 9.55898003 2.32556945 4.07322637 2.35872391 2.31715500 8.23198796 9.56613951 2.31334158 12.38913946 2.35666044 2.32441142 8.23053800 4.75809861 2.30769234 6.84084196 7.16200965 2.30980300 5.45361247 4.75750427 2.29794990 15.15601966 7.16022348 2.31500570 9.61730698 2.35340293 2.32300935 13.77064131 9.55847979 2.32890147 6.84334354 2.35523029 2.31953061 16.54410029 9.55574239 2.33734468 5.45236076 3.14647006 4.55976645 4.06272298 5.55261375 4.54409761 2.67712615 3.14977155 4.57110648 12.38120624 5.55093741 4.57277147 6.84025728 0.75119752 4.58858237 11.00078301 7.95652536 4.58605104 4.07024582 0.75857640 4.58562048 13.77126273 7.96267669 4.57931262 9.62394167 5.55839704 4.55528134 8.23886603 3.14593256 4.55436008 6.84419891 5.55844802 4.53643852 11.01192655 3.13972997 4.57511949 8.22969873 7.98327294 4.55487809 1.29961294 0.75489622 4.59148384 5.45760887 7.95727044 4.58422684 9.61850547 0.74928720 4.59430308 6.83980223 3.94081323 6.80330322 5.45345547 1.54421107 6.88830651 4.04847570 3.93950973 6.82493564 8.22935014 1.54489163 6.87522101 5.45301390 6.35512072 6.81935903 15.15222052 8.75107353 6.89663525 13.75321020 6.35850555 6.84124799 12.38268275 8.75368438 6.89280701 2.67750620 1.54577027 6.88946221 12.38238051 3.94988409 6.88307911 10.99837154 1.54677190 6.89875869 9.63201875 3.94811415 6.83026298 9.61711869 8.76427286 6.88562758 8.24991701 6.39435990 6.77790415 6.84510311 8.76062293 6.88894798 11.00322795 6.35814780 6.88620921 8.29713087 4.10595083 9.44977631 8.34849726 5.46615815 8.68103526 5.54246105 4.85068997 9.58277128 4.75041416 6.18701261 9.55335339 7.76970887 4.93280557 9.33073812 4.71344143 5.26734797 9.24978038 8.45919132 3.21148974 10.98173497 6.34928581 4.36562678 11.71090228 7.79524307 4.40018636 11.53681296 -------------------------------------------------------------------------------------------------------- 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 4611 (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) : 0.4225992E+04 (-0.2538749E+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 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14384.197583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847410 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403937.62983492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94047492 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00356137 eigenvalues EBANDS = 2468.39176646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.99215490 eV energy without entropy = 4225.98859353 energy(sigma->0) = 4225.99096778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4330816E+04 (-0.3928688E+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 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14384.197583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847410 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403937.62983492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94047492 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00164025 eigenvalues EBANDS = -1862.42197564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.82350831 eV energy without entropy = -104.82514856 energy(sigma->0) = -104.82405506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3220555E+03 (-0.3012115E+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 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14384.197583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847410 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403937.62983492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94047492 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01055984 eigenvalues EBANDS = -2184.48637548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.87898856 eV energy without entropy = -426.88954840 energy(sigma->0) = -426.88250851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8460471E+01 (-0.8359341E+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 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14384.197583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847410 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403937.62983492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94047492 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01122580 eigenvalues EBANDS = -2192.94751241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.33945954 eV energy without entropy = -435.35068534 energy(sigma->0) = -435.34320147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2902605E+00 (-0.2895256E+00) number of electron 674.0000010 magnetization 69.8691634 augmentation part 188.2894090 magnetization 53.6513495 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14384.197583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99595E+01 rms(broyden)= 0.99591E+01 rms(prec ) = 0.10036E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847410 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403937.62983492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94047492 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01124101 eigenvalues EBANDS = -2193.23778817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.62972008 eV energy without entropy = -435.64096109 energy(sigma->0) = -435.63346708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4625926E+02 (-0.1115891E+02) number of electron 674.0000011 magnetization 67.2576734 augmentation part 199.4719719 magnetization 50.7441603 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.910689 electrons x Angstroem Tr[quadrupol] -14370.546523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024263 eV added-field ion interaction 7.715457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73829E+01 rms(broyden)= 0.73823E+01 rms(prec ) = 0.79712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.34348600 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403087.78837981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.61542525 PAW double counting = 52073.28759836 -50365.40069903 entropy T*S EENTRO = 0.00458555 eigenvalues EBANDS = -2919.20826263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.37045703 eV energy without entropy = -389.37504258 energy(sigma->0) = -389.37198555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) :-0.4377303E+03 (-0.4747609E+02) number of electron 674.0000009 magnetization 65.7890799 augmentation part 181.3234926 magnetization 45.2603423 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.678616 electrons x Angstroem Tr[quadrupol] -14388.218079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.304913 eV added-field ion interaction -116.361633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15557E+02 rms(broyden)= 0.15556E+02 rms(prec ) = 0.20874E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5829 1.0341 0.1316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1235.98574725 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403880.34358235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.75814841 PAW double counting = 55789.39662005 -54112.75310015 entropy T*S EENTRO = 0.00204483 eigenvalues EBANDS = -2400.92244189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -827.10077458 eV energy without entropy = -827.10281941 energy(sigma->0) = -827.10145619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9932 total energy-change (2. order) : 0.3313823E+03 (-0.1067270E+02) number of electron 674.0000010 magnetization 62.8650818 augmentation part 195.3145937 magnetization 51.1474357 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.422745 electrons x Angstroem Tr[quadrupol] -14387.452858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059219 eV added-field ion interaction 37.523367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91507E+01 rms(broyden)= 0.91504E+01 rms(prec ) = 0.10219E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6126 1.3621 0.3144 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.11644055 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403708.44454668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34844007 PAW double counting = 57750.73034824 -56098.30117793 entropy T*S EENTRO = -0.00691360 eigenvalues EBANDS = -2371.93681835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.71843843 eV energy without entropy = -495.71152483 energy(sigma->0) = -495.71613390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.5698319E+02 (-0.6647862E+01) number of electron 674.0000010 magnetization 60.1499737 augmentation part 198.8616423 magnetization 49.0762833 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.224885 electrons x Angstroem Tr[quadrupol] -14367.635669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043893 eV added-field ion interaction -39.614240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66419E+01 rms(broyden)= 0.66416E+01 rms(prec ) = 0.92260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 1.6883 0.6757 0.3581 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.99415965 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403097.49327889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15671178 PAW double counting = 60575.55760676 -58953.75479310 entropy T*S EENTRO = -0.01580125 eigenvalues EBANDS = -2822.95564133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -438.73524712 eV energy without entropy = -438.71944587 energy(sigma->0) = -438.72998003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) : 0.6713357E+02 (-0.3898000E+01) number of electron 674.0000010 magnetization 57.8635082 augmentation part 199.7668762 magnetization 42.2591616 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.940672 electrons x Angstroem Tr[quadrupol] -14397.367200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.110183 eV added-field ion interaction -62.763646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24539E+01 rms(broyden)= 0.24537E+01 rms(prec ) = 0.31714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7188 1.7945 0.6724 0.6724 0.3346 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.77846378 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403786.34783416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.64206757 PAW double counting = 60984.29112905 -59356.59167333 entropy T*S EENTRO = -0.02613046 eigenvalues EBANDS = -2053.12349275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.60168103 eV energy without entropy = -371.57555057 energy(sigma->0) = -371.59297088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.4291745E+01 (-0.1426104E+01) number of electron 674.0000011 magnetization 56.2754372 augmentation part 201.2177376 magnetization 39.1330997 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.325928 electrons x Angstroem Tr[quadrupol] -14395.633785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003108 eV added-field ion interaction -13.458262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34113E+01 rms(broyden)= 0.34107E+01 rms(prec ) = 0.42977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.1334 0.7210 0.5113 0.5113 0.3033 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.19092305 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403683.49100807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74641854 PAW double counting = 61654.11851051 -60031.83783304 entropy T*S EENTRO = 0.00202047 eigenvalues EBANDS = -2202.39824669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89342596 eV energy without entropy = -375.89544643 energy(sigma->0) = -375.89409945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.3814385E+01 (-0.4061390E+00) number of electron 674.0000011 magnetization 55.0862981 augmentation part 200.9618683 magnetization 38.5568998 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.004245 electrons x Angstroem Tr[quadrupol] -14392.589144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.187944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17964E+01 rms(broyden)= 0.17963E+01 rms(prec ) = 0.21454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6825 2.1198 0.5740 0.5740 0.1203 0.5443 0.5443 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84023580 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403627.07167606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20787849 PAW double counting = 62318.08404260 -60702.34337083 entropy T*S EENTRO = 0.00079881 eigenvalues EBANDS = -2260.57273925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.07904116 eV energy without entropy = -372.07983997 energy(sigma->0) = -372.07930743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.2341350E+01 (-0.2059351E+00) number of electron 674.0000011 magnetization 53.8852724 augmentation part 200.9361992 magnetization 38.6085441 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.069278 electrons x Angstroem Tr[quadrupol] -14388.113300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 2.653924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15118E+01 rms(broyden)= 0.15117E+01 rms(prec ) = 0.16091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 2.0580 0.6747 0.6747 0.6158 0.6158 0.1203 0.2888 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30607618 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403539.89675255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.97935615 PAW double counting = 62320.88549717 -60704.94472433 entropy T*S EENTRO = -0.00798701 eigenvalues EBANDS = -2350.51764623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42039135 eV energy without entropy = -374.41240434 energy(sigma->0) = -374.41772901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) :-0.3024809E+01 (-0.9563388E-01) number of electron 674.0000011 magnetization 52.6248626 augmentation part 200.8864523 magnetization 36.4030993 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.159557 electrons x Angstroem Tr[quadrupol] -14385.450338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000745 eV added-field ion interaction 5.160250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10990E+01 rms(broyden)= 0.10989E+01 rms(prec ) = 0.11822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6686 2.0469 0.8973 0.8973 0.5045 0.5045 0.5337 0.3109 0.1203 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.81179812 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403489.62674761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.26700276 PAW double counting = 62184.11496685 -60565.92233998 entropy T*S EENTRO = -0.00254001 eigenvalues EBANDS = -2405.86312939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44519999 eV energy without entropy = -377.44265998 energy(sigma->0) = -377.44435332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.3496822E+01 (-0.8384833E-01) number of electron 674.0000011 magnetization 48.5439354 augmentation part 200.7537777 magnetization 32.8103616 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.272512 electrons x Angstroem Tr[quadrupol] -14385.091289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002173 eV added-field ion interaction 6.374143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98112E+00 rms(broyden)= 0.98111E+00 rms(prec ) = 0.10326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7494 2.1499 1.3064 1.3064 0.6848 0.5412 0.5412 0.1203 0.3455 0.3008 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.02426306 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403488.25882672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.77484422 PAW double counting = 62164.14279675 -60544.61534129 entropy T*S EENTRO = -0.00615672 eigenvalues EBANDS = -2410.77939072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94202213 eV energy without entropy = -380.93586542 energy(sigma->0) = -380.93996990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11997 total energy-change (2. order) :-0.9116195E+01 (-0.2780683E+00) number of electron 674.0000010 magnetization 46.4940808 augmentation part 200.4983212 magnetization 31.8505913 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.450316 electrons x Angstroem Tr[quadrupol] -14382.504430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005933 eV added-field ion interaction 22.625256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11230E+01 rms(broyden)= 0.11229E+01 rms(prec ) = 0.12761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7382 2.2331 1.3072 1.3072 0.8081 0.5648 0.5648 0.4499 0.1203 0.3003 0.2670 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.27161635 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403442.41438542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.74470151 PAW double counting = 62311.96751757 -60691.93337497 entropy T*S EENTRO = -0.00735885 eigenvalues EBANDS = -2476.46272299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.05821753 eV energy without entropy = -390.05085868 energy(sigma->0) = -390.05576458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10850 total energy-change (2. order) :-0.1549205E+01 (-0.9034414E-01) number of electron 674.0000010 magnetization 45.2640867 augmentation part 200.4254864 magnetization 30.9123499 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.514653 electrons x Angstroem Tr[quadrupol] -14381.811423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007749 eV added-field ion interaction 30.464334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90603E+00 rms(broyden)= 0.90601E+00 rms(prec ) = 0.10554E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 2.1333 1.3483 1.1202 1.1202 0.5792 0.5792 0.5577 0.1203 0.3266 0.3140 0.2467 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.10887758 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403428.64085604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.07740783 PAW double counting = 62314.49691521 -60694.03627617 entropy T*S EENTRO = -0.01191930 eigenvalues EBANDS = -2499.37736138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.60742301 eV energy without entropy = -391.59550371 energy(sigma->0) = -391.60344991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.1719921E+01 (-0.3190670E-01) number of electron 674.0000010 magnetization 43.4276838 augmentation part 200.3461712 magnetization 29.6008597 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.545199 electrons x Angstroem Tr[quadrupol] -14382.171973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008696 eV added-field ion interaction 33.899121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72880E+00 rms(broyden)= 0.72879E+00 rms(prec ) = 0.80663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7356 2.0307 2.0307 0.9437 0.9437 0.5719 0.5719 0.6572 0.6572 0.1203 0.3054 0.3136 0.2219 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.54271772 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403436.93627023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.74973793 PAW double counting = 62224.79083981 -60603.48986939 entropy T*S EENTRO = -0.01098320 eigenvalues EBANDS = -2495.74930582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.32734393 eV energy without entropy = -393.31636072 energy(sigma->0) = -393.32368286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11063 total energy-change (2. order) :-0.2661146E+01 (-0.4338665E-01) number of electron 674.0000010 magnetization 40.0992843 augmentation part 200.3443650 magnetization 27.0165827 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.562857 electrons x Angstroem Tr[quadrupol] -14381.960291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009268 eV added-field ion interaction 36.676451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72542E+00 rms(broyden)= 0.72541E+00 rms(prec ) = 0.79840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7685 2.2751 2.2751 1.0709 1.0709 0.5578 0.5578 0.8030 0.7173 0.1203 0.3276 0.2983 0.2664 0.2249 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.31947539 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403430.81105264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.83973536 PAW double counting = 62127.58528177 -60505.61291029 entropy T*S EENTRO = -0.01308163 eigenvalues EBANDS = -2506.07172692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.98848969 eV energy without entropy = -395.97540806 energy(sigma->0) = -395.98412915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.3144418E+01 (-0.8668465E-01) number of electron 674.0000010 magnetization 35.5840746 augmentation part 200.3795413 magnetization 23.6168662 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.576817 electrons x Angstroem Tr[quadrupol] -14381.429160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009734 eV added-field ion interaction 35.865095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69724E+00 rms(broyden)= 0.69723E+00 rms(prec ) = 0.78560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8269 2.6249 2.6249 1.3009 1.3009 0.7343 0.7343 0.5630 0.5630 0.5544 0.1203 0.3093 0.3093 0.2609 0.1944 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.50765401 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403421.33382828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.72612353 PAW double counting = 62039.65097714 -60417.23757487 entropy T*S EENTRO = -0.01249717 eigenvalues EBANDS = -2516.20955159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.13290796 eV energy without entropy = -399.12041079 energy(sigma->0) = -399.12874224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12646 total energy-change (2. order) :-0.3913157E+01 (-0.1324932E+00) number of electron 674.0000010 magnetization 28.3774810 augmentation part 200.2812377 magnetization 17.8769398 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.542408 electrons x Angstroem Tr[quadrupol] -14381.777511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008607 eV added-field ion interaction 28.870578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56320E+00 rms(broyden)= 0.56319E+00 rms(prec ) = 0.61275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 4.4994 2.2654 1.4687 1.4687 0.8056 0.8056 0.5665 0.5665 0.6076 0.1203 0.3368 0.3368 0.3080 0.2419 0.1939 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.51426366 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403435.46498541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.94779961 PAW double counting = 61924.25908568 -60300.88305537 entropy T*S EENTRO = -0.01364268 eigenvalues EBANDS = -2497.18131966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.04606490 eV energy without entropy = -403.03242222 energy(sigma->0) = -403.04151734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13553 total energy-change (2. order) :-0.5563894E+01 (-0.2480153E+00) number of electron 674.0000010 magnetization 25.1109283 augmentation part 200.0281425 magnetization 17.3185278 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.426121 electrons x Angstroem Tr[quadrupol] -14383.346544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005312 eV added-field ion interaction 17.595414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49106E+00 rms(broyden)= 0.49103E+00 rms(prec ) = 0.50558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 5.1786 2.2368 1.5316 1.5316 0.8150 0.8150 0.5662 0.5662 0.5257 0.4814 0.1203 0.3310 0.3059 0.2443 0.2443 0.1947 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.24239480 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403476.02464903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73670059 PAW double counting = 61787.64149163 -60163.17252856 entropy T*S EENTRO = -0.01985906 eigenvalues EBANDS = -2447.78929838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.60995875 eV energy without entropy = -408.59009969 energy(sigma->0) = -408.60333906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.2384868E+01 (-0.4844175E-01) number of electron 674.0000010 magnetization 23.1268665 augmentation part 199.9627612 magnetization 16.7833186 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.321413 electrons x Angstroem Tr[quadrupol] -14384.330087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003022 eV added-field ion interaction 12.312836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49545E+00 rms(broyden)= 0.49544E+00 rms(prec ) = 0.50505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9063 5.3846 2.2520 1.5544 1.5544 0.8081 0.8081 0.5659 0.5659 0.5140 0.5140 0.3321 0.3053 0.1203 0.2380 0.2380 0.1969 0.2048 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.96210582 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403490.96961806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68865350 PAW double counting = 61753.83741498 -60129.45342787 entropy T*S EENTRO = -0.02678948 eigenvalues EBANDS = -2427.80895487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99482671 eV energy without entropy = -410.96803722 energy(sigma->0) = -410.98589688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.9701296E+00 (-0.1731626E-01) number of electron 674.0000010 magnetization 23.0815796 augmentation part 199.9543156 magnetization 17.7100271 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.233267 electrons x Angstroem Tr[quadrupol] -14384.928549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction 7.544141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49223E+00 rms(broyden)= 0.49222E+00 rms(prec ) = 0.49729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 5.2893 2.2338 1.5437 1.5437 0.8176 0.8176 0.5658 0.5658 0.5359 0.5359 0.2387 0.1203 0.3297 0.3043 0.2595 0.2595 0.2066 0.1956 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.19484116 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403498.73477848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83290981 PAW double counting = 61727.54143051 -60103.26203301 entropy T*S EENTRO = -0.02850513 eigenvalues EBANDS = -2415.28461039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.96495627 eV energy without entropy = -411.93645114 energy(sigma->0) = -411.95545456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.3392355E-01 (-0.1334327E-02) number of electron 674.0000010 magnetization 22.7460778 augmentation part 199.9551162 magnetization 17.3979351 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.230134 electrons x Angstroem Tr[quadrupol] -14384.914074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001549 eV added-field ion interaction 6.756185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49085E+00 rms(broyden)= 0.49085E+00 rms(prec ) = 0.49600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8270 5.2925 2.2345 1.5436 1.5436 0.8173 0.8173 0.5658 0.5658 0.5359 0.5359 0.2204 0.1203 0.3297 0.3043 0.2595 0.2595 0.2066 0.1954 0.1795 0.0118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.40692816 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403498.96806026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80240959 PAW double counting = 61726.64168858 -60102.36539243 entropy T*S EENTRO = -0.02854444 eigenvalues EBANDS = -2414.26369830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99887983 eV energy without entropy = -411.97033539 energy(sigma->0) = -411.98936501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) :-0.6834283E-01 (-0.7017524E-03) number of electron 674.0000010 magnetization 25.2379413 augmentation part 199.9478826 magnetization 20.0966553 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.222297 electrons x Angstroem Tr[quadrupol] -14385.011068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction 5.862841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50342E+00 rms(broyden)= 0.50342E+00 rms(prec ) = 0.50798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 5.4748 1.8118 2.0862 1.5870 1.5870 0.8457 0.8457 0.5640 0.5640 0.6616 0.6616 0.4036 0.4036 0.1203 0.3137 0.3137 0.2672 0.2452 0.1941 0.2065 0.1421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.51368771 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403500.63330677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73942423 PAW double counting = 61718.47893086 -60094.14787641 entropy T*S EENTRO = -0.02803475 eigenvalues EBANDS = -2411.76583679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.06722265 eV energy without entropy = -412.03918790 energy(sigma->0) = -412.05787773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14693 total energy-change (2. order) : 0.4012113E+00 (-0.1371060E-01) number of electron 674.0000010 magnetization 27.2740297 augmentation part 200.0453551 magnetization 20.2748765 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.231079 electrons x Angstroem Tr[quadrupol] -14384.307347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001562 eV added-field ion interaction 6.783901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42621E+00 rms(broyden)= 0.42620E+00 rms(prec ) = 0.43543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 6.0814 2.8531 2.0753 1.6775 1.6775 0.9304 0.9304 0.5645 0.5645 0.6843 0.6843 0.4353 0.4353 0.4156 0.1203 0.3082 0.3082 0.2881 0.2436 0.1941 0.2065 0.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.43463181 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403489.51146682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22977493 PAW double counting = 61785.59061894 -60161.94871694 entropy T*S EENTRO = -0.02284845 eigenvalues EBANDS = -2423.21379404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.66601130 eV energy without entropy = -411.64316285 energy(sigma->0) = -411.65839515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15353 total energy-change (2. order) : 0.2856333E+00 (-0.1814102E-01) number of electron 674.0000010 magnetization 30.9797794 augmentation part 200.0941816 magnetization 22.6005282 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.195901 electrons x Angstroem Tr[quadrupol] -14384.177999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001123 eV added-field ion interaction 5.166670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49202E+00 rms(broyden)= 0.49201E+00 rms(prec ) = 0.50770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 6.7690 4.3452 2.0916 1.7619 1.7619 1.0226 1.0226 0.5649 0.5649 0.6900 0.6900 0.4962 0.4962 0.4041 0.1203 0.3144 0.3007 0.3007 0.1941 0.2064 0.2419 0.2419 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.81783942 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403489.03540361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82409600 PAW double counting = 61820.90047525 -60197.65253833 entropy T*S EENTRO = -0.00984936 eigenvalues EBANDS = -2422.00078663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38037798 eV energy without entropy = -411.37052862 energy(sigma->0) = -411.37709486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16459 total energy-change (2. order) : 0.1112520E+01 (-0.3113396E-01) number of electron 674.0000011 magnetization 33.3093646 augmentation part 200.1373561 magnetization 23.4785542 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.144686 electrons x Angstroem Tr[quadrupol] -14384.034458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction 3.815943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68148E+00 rms(broyden)= 0.68147E+00 rms(prec ) = 0.70284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 6.5062 5.0269 2.0895 1.7577 1.7577 1.0328 1.0328 0.5649 0.5649 0.6822 0.6822 0.5152 0.5152 0.3868 0.3175 0.3021 0.3021 0.1203 0.2428 0.2428 0.1942 0.2064 0.1418 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.46762284 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403489.77679159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48992991 PAW double counting = 61855.47426472 -60232.72773831 entropy T*S EENTRO = -0.01105553 eigenvalues EBANDS = -2419.95987895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26785764 eV energy without entropy = -410.25680210 energy(sigma->0) = -410.26417246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14013 total energy-change (2. order) : 0.1117964E+01 (-0.8104005E-02) number of electron 674.0000011 magnetization 25.2688200 augmentation part 200.1604152 magnetization 14.9308101 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.173811 electrons x Angstroem Tr[quadrupol] -14383.404063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000884 eV added-field ion interaction 4.584075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75855E+00 rms(broyden)= 0.75855E+00 rms(prec ) = 0.77554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 8.0660 2.7928 2.1436 1.8000 1.8000 1.0294 1.0294 0.6430 0.5648 0.5648 0.6884 0.6884 0.5168 0.5168 0.1203 0.3940 0.3245 0.3100 0.3100 0.2670 0.2453 0.1941 0.2064 0.2031 0.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23548369 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403482.41714047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.70986503 PAW double counting = 61881.96399745 -60259.38898998 entropy T*S EENTRO = -0.00336758 eigenvalues EBANDS = -2428.02553150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14989409 eV energy without entropy = -409.14652651 energy(sigma->0) = -409.14877156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16844 total energy-change (2. order) :-0.1964002E+01 (-0.9129004E-01) number of electron 674.0000010 magnetization 20.5801321 augmentation part 200.0923673 magnetization 12.3603964 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.004998 electrons x Angstroem Tr[quadrupol] -14386.195579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.072172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53775E+00 rms(broyden)= 0.53773E+00 rms(prec ) = 0.56364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1411 11.2668 1.6796 1.6796 2.1385 1.9264 1.9264 1.0815 1.0815 0.7389 0.7389 0.5645 0.5645 0.5978 0.5978 0.4052 0.4052 0.1203 0.3128 0.3128 0.2833 0.2686 0.2432 0.2065 0.1941 0.1934 0.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58011937 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403515.03661632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47131183 PAW double counting = 61778.32133295 -60155.26098814 entropy T*S EENTRO = -0.00760155 eigenvalues EBANDS = -2390.95724380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11389640 eV energy without entropy = -411.10629485 energy(sigma->0) = -411.11136255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16021 total energy-change (2. order) :-0.1329775E+01 (-0.3245235E-01) number of electron 674.0000010 magnetization 17.2205503 augmentation part 200.0488543 magnetization 10.9301406 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.166158 electrons x Angstroem Tr[quadrupol] -14388.342841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction -0.911955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49013E+00 rms(broyden)= 0.49011E+00 rms(prec ) = 0.50762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2046 13.4040 2.0859 2.0111 2.0111 1.7264 1.7264 1.1245 1.1245 0.7775 0.7775 0.5644 0.5644 0.5850 0.5850 0.4298 0.4298 0.1203 0.3242 0.3242 0.3003 0.3003 0.2506 0.2433 0.2065 0.1941 0.1909 0.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73952970 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403535.14214952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87535680 PAW double counting = 61734.37760278 -60111.48284804 entropy T*S EENTRO = -0.02404643 eigenvalues EBANDS = -2369.56290580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44367124 eV energy without entropy = -412.41962482 energy(sigma->0) = -412.43565577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14998 total energy-change (2. order) :-0.1108324E+01 (-0.1495580E-01) number of electron 674.0000010 magnetization 13.3613825 augmentation part 200.0182794 magnetization 8.8606232 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.221434 electrons x Angstroem Tr[quadrupol] -14389.416688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001434 eV added-field ion interaction -11.125500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49770E+00 rms(broyden)= 0.49769E+00 rms(prec ) = 0.51042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 15.6302 2.1128 2.1128 2.0318 1.6806 1.6806 1.1599 1.1599 0.7988 0.7988 0.5644 0.5644 0.5707 0.5707 0.5399 0.4497 0.4006 0.1203 0.3071 0.3071 0.3057 0.2831 0.2516 0.2409 0.2064 0.1941 0.1907 0.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.52535855 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403546.83794820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51744760 PAW double counting = 61711.19051355 -60088.57496829 entropy T*S EENTRO = -0.02819863 eigenvalues EBANDS = -2347.11998891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55199506 eV energy without entropy = -413.52379643 energy(sigma->0) = -413.54259551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14525 total energy-change (2. order) :-0.9837676E+00 (-0.1103225E-01) number of electron 674.0000010 magnetization 10.9371527 augmentation part 200.0057858 magnetization 8.3668994 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.286454 electrons x Angstroem Tr[quadrupol] -14390.231365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002401 eV added-field ion interaction -20.375006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52501E+00 rms(broyden)= 0.52500E+00 rms(prec ) = 0.53459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 16.6875 2.1470 2.1470 1.9915 1.6471 1.6471 1.1761 1.1761 0.8004 0.8004 0.5645 0.5645 0.5760 0.5760 0.5375 0.5375 0.1203 0.3369 0.3369 0.3329 0.3051 0.2944 0.2569 0.2420 0.1413 0.2064 0.1946 0.1946 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.27488548 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403552.72796097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30177858 PAW double counting = 61677.55061412 -60055.08134899 entropy T*S EENTRO = -0.01304969 eigenvalues EBANDS = -2331.61647047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53576266 eV energy without entropy = -414.52271297 energy(sigma->0) = -414.53141276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12463 total energy-change (2. order) :-0.6103770E+00 (-0.3241973E-02) number of electron 674.0000010 magnetization 9.3638361 augmentation part 200.0140825 magnetization 7.6769968 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.313325 electrons x Angstroem Tr[quadrupol] -14390.634669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002872 eV added-field ion interaction -25.090869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49465E+00 rms(broyden)= 0.49464E+00 rms(prec ) = 0.50368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 16.9350 2.1483 2.1483 1.9752 1.6421 1.6421 1.1786 1.1786 0.7935 0.7935 0.5645 0.5645 0.5603 0.5603 0.5514 0.5514 0.3464 0.3464 0.1203 0.3288 0.3035 0.2977 0.2601 0.2416 0.2063 0.1943 0.1995 0.1888 0.1412 0.1403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.55855146 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403554.15829455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57200601 PAW double counting = 61656.96014410 -60034.54350014 entropy T*S EENTRO = 0.00052863 eigenvalues EBANDS = -2325.31136446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14613969 eV energy without entropy = -415.14666832 energy(sigma->0) = -415.14631590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10737 total energy-change (2. order) :-0.2080393E+00 (-0.1264390E-02) number of electron 674.0000010 magnetization 9.0575307 augmentation part 200.0215662 magnetization 7.7854572 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.319868 electrons x Angstroem Tr[quadrupol] -14390.823366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002993 eV added-field ion interaction -26.569162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45389E+00 rms(broyden)= 0.45389E+00 rms(prec ) = 0.46515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 16.9095 2.1448 2.1448 1.9838 1.6354 1.6354 1.1801 1.1801 0.7929 0.7929 0.5646 0.5646 0.5874 0.5874 0.5519 0.5519 0.1767 0.3636 0.3636 0.1203 0.3264 0.3012 0.3012 0.2631 0.2414 0.2287 0.2065 0.1942 0.1906 0.1413 0.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.08013737 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403553.14602747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30206529 PAW double counting = 61648.19337748 -60025.80650761 entropy T*S EENTRO = 0.00937821 eigenvalues EBANDS = -2324.76239152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35417898 eV energy without entropy = -415.36355719 energy(sigma->0) = -415.35730505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) :-0.2927181E-01 (-0.2214126E-03) number of electron 674.0000010 magnetization 7.7118888 augmentation part 200.0254461 magnetization 6.5063728 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.313730 electrons x Angstroem Tr[quadrupol] -14390.780330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002880 eV added-field ion interaction -26.995436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44306E+00 rms(broyden)= 0.44306E+00 rms(prec ) = 0.45487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 17.4691 2.1979 2.1979 1.9197 1.7104 1.7104 1.1738 1.1738 0.8552 0.8552 0.8039 0.8039 0.5645 0.5645 0.6011 0.6011 0.5321 0.5321 0.3763 0.3763 0.1203 0.3235 0.3039 0.2991 0.2681 0.2453 0.2411 0.2064 0.1941 0.1906 0.1413 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.65397747 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403551.79950560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26023765 PAW double counting = 61650.12261064 -60027.76620161 entropy T*S EENTRO = 0.01113339 eigenvalues EBANDS = -2325.64149200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38345079 eV energy without entropy = -415.39458418 energy(sigma->0) = -415.38716192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12395 total energy-change (2. order) :-0.1714401E+00 (-0.1240011E-02) number of electron 674.0000010 magnetization 4.1056009 augmentation part 200.0416459 magnetization 3.1080206 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.312610 electrons x Angstroem Tr[quadrupol] -14390.590871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002859 eV added-field ion interaction -26.899058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36966E+00 rms(broyden)= 0.36966E+00 rms(prec ) = 0.37539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 20.6196 2.2840 2.2840 1.9664 1.9664 1.8841 1.2823 1.2823 1.1969 1.1969 0.7913 0.7913 0.5645 0.5645 0.6654 0.6654 0.5800 0.5800 0.4003 0.4003 0.1203 0.3117 0.3117 0.3104 0.2877 0.2634 0.2468 0.2412 0.2064 0.1941 0.1907 0.1413 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.75037517 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403541.61494840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01048651 PAW double counting = 61663.92328000 -60041.78814575 entropy T*S EENTRO = 0.01730465 eigenvalues EBANDS = -2335.62903234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55489088 eV energy without entropy = -415.57219553 energy(sigma->0) = -415.56065910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15198 total energy-change (2. order) :-0.2632073E+00 (-0.5259216E-02) number of electron 674.0000010 magnetization 2.7100820 augmentation part 200.0985717 magnetization 2.0950849 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.311533 electrons x Angstroem Tr[quadrupol] -14390.415799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002839 eV added-field ion interaction -25.876864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22295E+00 rms(broyden)= 0.22294E+00 rms(prec ) = 0.23836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 21.8595 2.5031 2.5031 1.9744 1.9744 1.7525 1.2947 1.2947 1.1919 1.1919 0.7999 0.7999 0.5646 0.5646 0.6633 0.6633 0.6321 0.6321 0.4000 0.4000 0.1203 0.3365 0.3249 0.2985 0.2985 0.2865 0.2565 0.2420 0.2420 0.2065 0.1941 0.1906 0.1413 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.77258884 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403518.03984589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57096566 PAW double counting = 61667.75990376 -60045.99141158 entropy T*S EENTRO = 0.00627951 eigenvalues EBANDS = -2359.67236778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81809821 eV energy without entropy = -415.82437771 energy(sigma->0) = -415.82019138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13074 total energy-change (2. order) :-0.7600804E-02 (-0.1216124E-02) number of electron 674.0000011 magnetization 2.0169265 augmentation part 200.1244016 magnetization 1.6807725 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.294711 electrons x Angstroem Tr[quadrupol] -14390.253112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002541 eV added-field ion interaction -23.600302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18718E+00 rms(broyden)= 0.18718E+00 rms(prec ) = 0.20678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 22.3080 2.7357 2.7357 1.9395 1.9395 1.2999 1.2999 1.6067 1.1646 1.1646 0.8242 0.8242 0.5646 0.5646 0.6658 0.6658 0.6726 0.6726 0.4102 0.4102 0.4001 0.1203 0.3198 0.3142 0.3142 0.2922 0.2651 0.2432 0.2432 0.1413 0.2065 0.1941 0.1907 0.2007 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.04944982 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403503.98363725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45696786 PAW double counting = 61678.22693880 -60056.68794667 entropy T*S EENTRO = 0.00155888 eigenvalues EBANDS = -2375.66481973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82569901 eV energy without entropy = -415.82725789 energy(sigma->0) = -415.82621864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11525 total energy-change (2. order) :-0.7909886E-01 (-0.5862461E-03) number of electron 674.0000011 magnetization 1.3296029 augmentation part 200.1378883 magnetization 1.1454074 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.276876 electrons x Angstroem Tr[quadrupol] -14390.035885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002243 eV added-field ion interaction -20.519842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14874E+00 rms(broyden)= 0.14874E+00 rms(prec ) = 0.16387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 22.7579 2.9913 2.9913 1.9832 1.9832 1.3044 1.3044 1.3942 1.0776 1.0776 0.9843 0.9843 0.7726 0.7726 0.5645 0.5645 0.6632 0.6632 0.5128 0.4337 0.4041 0.4041 0.1203 0.3138 0.3063 0.3063 0.2832 0.2580 0.2463 0.2412 0.2064 0.1941 0.1413 0.1906 0.1629 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.13020781 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403491.78808178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29674064 PAW double counting = 61695.67193957 -60074.34649616 entropy T*S EENTRO = 0.00008034 eigenvalues EBANDS = -2390.64497756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90479787 eV energy without entropy = -415.90487822 energy(sigma->0) = -415.90482465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11925 total energy-change (2. order) :-0.2053903E+00 (-0.7849978E-03) number of electron 674.0000011 magnetization 0.8114218 augmentation part 200.1559175 magnetization 0.7798069 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.241377 electrons x Angstroem Tr[quadrupol] -14389.485448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001705 eV added-field ion interaction -16.448619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11428E+00 rms(broyden)= 0.11428E+00 rms(prec ) = 0.12381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 23.2989 2.9561 2.9561 2.1046 2.1046 1.3054 1.3054 1.4868 1.1944 1.1944 1.1142 1.1142 0.7977 0.7977 0.5645 0.5645 0.6200 0.6200 0.5660 0.5660 0.3997 0.3997 0.1203 0.3403 0.3231 0.3013 0.3013 0.2843 0.2563 0.2427 0.2433 0.2065 0.1941 0.1413 0.1906 0.1629 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.20196944 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403471.08458250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99390865 PAW double counting = 61720.26501120 -60099.20092122 entropy T*S EENTRO = -0.00060860 eigenvalues EBANDS = -2415.06075444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11018820 eV energy without entropy = -416.10957960 energy(sigma->0) = -416.10998533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.2047712E+00 (-0.5893532E-03) number of electron 674.0000011 magnetization 0.4354596 augmentation part 200.1715111 magnetization 0.5054937 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.198777 electrons x Angstroem Tr[quadrupol] -14388.789216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction -12.952551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92343E-01 rms(broyden)= 0.92342E-01 rms(prec ) = 0.10707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 23.7292 3.1580 3.1580 1.9626 1.9626 1.6615 1.3066 1.3066 1.3533 1.3533 1.1357 1.1357 0.7914 0.7914 0.5645 0.5645 0.6536 0.6536 0.5860 0.5860 0.4450 0.4005 0.4005 0.1203 0.3231 0.3131 0.3131 0.2885 0.2803 0.2521 0.2424 0.2442 0.2065 0.1941 0.1413 0.1906 0.1629 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.69858538 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403449.26959561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71982018 PAW double counting = 61717.85625402 -60096.79104430 entropy T*S EENTRO = -0.00055412 eigenvalues EBANDS = -2440.30421418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31495936 eV energy without entropy = -416.31440524 energy(sigma->0) = -416.31477466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.1248673E+00 (-0.5100074E-03) number of electron 674.0000011 magnetization 0.0392142 augmentation part 200.1840874 magnetization 0.1659467 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.160570 electrons x Angstroem Tr[quadrupol] -14388.103087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000754 eV added-field ion interaction -9.504789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71372E-01 rms(broyden)= 0.71370E-01 rms(prec ) = 0.83666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 24.0975 3.4053 3.4053 1.9358 1.7457 1.7457 1.3067 1.3067 1.5207 1.5207 1.0636 1.0636 0.8870 0.7717 0.7717 0.5645 0.5645 0.6521 0.6521 0.5659 0.5659 0.4014 0.4014 0.1203 0.3565 0.3088 0.3088 0.3095 0.2848 0.2769 0.2527 0.2430 0.2430 0.2065 0.1941 0.1413 0.1906 0.1629 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.14674914 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403429.43124498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53586324 PAW double counting = 61713.04282159 -60091.94802291 entropy T*S EENTRO = -0.00057820 eigenvalues EBANDS = -2463.56120384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43982669 eV energy without entropy = -416.43924848 energy(sigma->0) = -416.43963395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12167 total energy-change (2. order) :-0.1195749E+00 (-0.7426242E-03) number of electron 674.0000011 magnetization 0.0454981 augmentation part 200.1926652 magnetization 0.2188016 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.108772 electrons x Angstroem Tr[quadrupol] -14387.132698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -6.114080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50554E-01 rms(broyden)= 0.50553E-01 rms(prec ) = 0.53253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 24.2041 3.1520 3.0571 3.0571 1.6971 1.6971 1.3063 1.3063 1.5512 1.5512 1.0809 1.0809 0.9847 0.7994 0.7994 0.5645 0.5645 0.6943 0.6943 0.5733 0.5733 0.4339 0.4005 0.4005 0.1203 0.3204 0.3204 0.3047 0.3047 0.2863 0.2697 0.2506 0.2428 0.2428 0.2065 0.1413 0.1941 0.1906 0.1629 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.53786671 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403404.62793071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34024742 PAW double counting = 61715.47110000 -60094.37383736 entropy T*S EENTRO = -0.00072707 eigenvalues EBANDS = -2491.68190987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55940160 eV energy without entropy = -416.55867453 energy(sigma->0) = -416.55915924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12044 total energy-change (2. order) :-0.9537976E-01 (-0.7133179E-03) number of electron 674.0000011 magnetization 0.2569819 augmentation part 200.1917447 magnetization 0.3906466 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.055241 electrons x Angstroem Tr[quadrupol] -14386.049560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -2.775482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47063E-01 rms(broyden)= 0.47062E-01 rms(prec ) = 0.48311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 23.9928 4.5844 2.9241 2.9241 1.7624 1.7624 1.3065 1.3065 1.4718 1.4718 1.1558 1.1558 1.0507 0.8226 0.8226 0.7577 0.7577 0.5645 0.5645 0.5842 0.5842 0.5012 0.4386 0.4002 0.4002 0.1203 0.3257 0.3190 0.3136 0.2961 0.2847 0.2632 0.2510 0.2429 0.2429 0.2065 0.1413 0.1941 0.1906 0.1629 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87672124 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403379.94045031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20344113 PAW double counting = 61717.66851480 -60096.50315873 entropy T*S EENTRO = -0.00112297 eigenvalues EBANDS = -2519.73451579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65478136 eV energy without entropy = -416.65365839 energy(sigma->0) = -416.65440704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.4318287E-01 (-0.6203436E-03) number of electron 674.0000011 magnetization 0.3006160 augmentation part 200.1913197 magnetization 0.3448714 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.017164 electrons x Angstroem Tr[quadrupol] -14385.148154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.759960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48559E-01 rms(broyden)= 0.48558E-01 rms(prec ) = 0.50453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 23.7176 5.7154 2.8624 2.8624 1.8241 1.8241 1.3065 1.3065 1.6050 1.4717 1.4717 1.1453 1.1453 0.8054 0.8054 0.7392 0.7392 0.5645 0.5645 0.6603 0.5674 0.5674 0.4949 0.4012 0.4012 0.1203 0.3450 0.3119 0.3119 0.3079 0.2883 0.2836 0.2600 0.2499 0.2427 0.2427 0.2065 0.1413 0.1941 0.1906 0.1629 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89232433 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403361.51690131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13838805 PAW double counting = 61716.53467580 -60095.29953459 entropy T*S EENTRO = -0.00149024 eigenvalues EBANDS = -2540.22121554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69796423 eV energy without entropy = -416.69647399 energy(sigma->0) = -416.69746748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.4197021E-01 (-0.3766716E-03) number of electron 674.0000011 magnetization 0.2661102 augmentation part 200.1959599 magnetization 0.2646334 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.003117 electrons x Angstroem Tr[quadrupol] -14384.508404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.128724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51153E-01 rms(broyden)= 0.51152E-01 rms(prec ) = 0.54167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 23.4438 6.7813 2.8523 2.8523 2.1109 1.7926 1.7926 1.3066 1.3066 1.4878 1.4878 1.1544 1.1544 0.8056 0.8056 0.7767 0.7767 0.5645 0.5645 0.6375 0.6375 0.6065 0.5509 0.4005 0.4005 0.4024 0.1203 0.3245 0.3245 0.3068 0.3016 0.2829 0.2785 0.2544 0.2434 0.2434 0.2451 0.1413 0.2065 0.1941 0.1906 0.1629 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78101620 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403348.50274339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06453461 PAW double counting = 61720.70624841 -60099.51729947 entropy T*S EENTRO = -0.00171798 eigenvalues EBANDS = -2554.04576208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73993445 eV energy without entropy = -416.73821646 energy(sigma->0) = -416.73936178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11457 total energy-change (2. order) :-0.5129013E-01 (-0.3354231E-03) number of electron 674.0000011 magnetization 0.2067057 augmentation part 200.1979262 magnetization 0.1904464 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.010396 electrons x Angstroem Tr[quadrupol] -14384.051628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.398252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50054E-01 rms(broyden)= 0.50054E-01 rms(prec ) = 0.56390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 23.1225 8.0294 3.0610 3.0610 2.2549 1.7509 1.7509 1.3066 1.3066 1.5219 1.5219 1.1223 1.1223 1.0563 0.8132 0.8132 0.7818 0.7235 0.7235 0.5645 0.5645 0.5645 0.5645 0.4604 0.4001 0.4001 0.3772 0.1203 0.3240 0.3240 0.3033 0.3033 0.1413 0.2814 0.2720 0.2528 0.2426 0.2426 0.2458 0.2065 0.1941 0.1906 0.1629 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05054154 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403339.77911539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99604711 PAW double counting = 61726.29374511 -60105.16510157 entropy T*S EENTRO = -0.00189461 eigenvalues EBANDS = -2562.96123604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79122458 eV energy without entropy = -416.78932997 energy(sigma->0) = -416.79059304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11797 total energy-change (2. order) :-0.7272716E-01 (-0.3989493E-03) number of electron 674.0000011 magnetization 0.0953091 augmentation part 200.1914861 magnetization 0.0770564 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.003187 electrons x Angstroem Tr[quadrupol] -14383.853151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.103068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34669E-01 rms(broyden)= 0.34669E-01 rms(prec ) = 0.37916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 23.3072 7.9156 2.9108 1.3386 1.3386 2.0327 1.8677 1.7556 1.7556 1.3828 1.3828 0.9904 0.8101 0.8101 0.7458 0.7458 0.5806 0.5806 0.5589 0.4826 0.4427 0.4427 0.1351 0.1603 0.1619 0.1667 0.3623 0.3623 0.1946 0.1905 0.2064 0.3126 0.3126 0.2971 0.2795 0.2704 0.2525 0.2429 0.2429 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75536073 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403337.43028207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93573735 PAW double counting = 61724.13699884 -60102.96430903 entropy T*S EENTRO = -0.00170649 eigenvalues EBANDS = -2565.07154034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86395174 eV energy without entropy = -416.86224525 energy(sigma->0) = -416.86338291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) :-0.1913901E-01 (-0.1784157E-03) number of electron 674.0000011 magnetization -0.0482263 augmentation part 200.1875545 magnetization -0.0481590 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.018631 electrons x Angstroem Tr[quadrupol] -14384.043130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.602548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24497E-01 rms(broyden)= 0.24497E-01 rms(prec ) = 0.26073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 23.1716 8.9516 2.9422 1.3531 1.3531 2.0145 2.0145 1.7626 1.7626 1.3748 1.3748 1.3848 0.7996 0.7996 0.7565 0.7565 0.6461 0.6461 0.5768 0.4881 0.4881 0.4274 0.4274 0.1376 0.1468 0.3677 0.3515 0.1628 0.1668 0.1905 0.1945 0.2065 0.3190 0.3088 0.2973 0.2811 0.2681 0.2516 0.2428 0.2428 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04973475 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403342.72491434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93597531 PAW double counting = 61717.12815451 -60095.90667752 entropy T*S EENTRO = -0.00168485 eigenvalues EBANDS = -2559.13946788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88309075 eV energy without entropy = -416.88140590 energy(sigma->0) = -416.88252913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.2771563E-01 (-0.9355069E-04) number of electron 674.0000011 magnetization -0.1551567 augmentation part 200.1833202 magnetization -0.1211808 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.030597 electrons x Angstroem Tr[quadrupol] -14384.110098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -0.989536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18860E-01 rms(broyden)= 0.18860E-01 rms(prec ) = 0.21285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4950 23.2943 9.8846 2.9243 1.3417 1.3417 2.1653 2.1653 1.7881 1.6915 1.6915 1.3928 1.3928 0.7872 0.7872 0.8226 0.7506 0.7506 0.5867 0.5867 0.5702 0.4867 0.4402 0.4402 0.1310 0.3758 0.3681 0.1603 0.1603 0.1668 0.1905 0.2060 0.1943 0.3145 0.3145 0.3105 0.2868 0.2823 0.2678 0.2508 0.2427 0.2427 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66272901 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403344.65077646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91701495 PAW double counting = 61716.27655769 -60095.03913595 entropy T*S EENTRO = -0.00155369 eigenvalues EBANDS = -2556.85143120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91080637 eV energy without entropy = -416.90925268 energy(sigma->0) = -416.91028847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.3993529E-01 (-0.8944474E-04) number of electron 674.0000011 magnetization -0.1950188 augmentation part 200.1806762 magnetization -0.1386821 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.043906 electrons x Angstroem Tr[quadrupol] -14384.179191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -1.288973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15230E-01 rms(broyden)= 0.15230E-01 rms(prec ) = 0.17906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 23.4370 10.5669 3.0128 2.2692 2.2692 2.1766 1.3316 1.3316 1.5677 1.5677 1.4414 1.4414 0.8977 0.7908 0.7908 0.8072 0.8072 0.6241 0.6241 0.5864 0.4479 0.4479 0.4900 0.4198 0.1287 0.3689 0.1607 0.1607 0.1668 0.3515 0.1906 0.1942 0.2059 0.3153 0.3153 0.2987 0.2755 0.2755 0.2624 0.2511 0.2428 0.2428 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36326323 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403346.37605121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88388903 PAW double counting = 61715.88479252 -60094.63990518 entropy T*S EENTRO = -0.00147712 eigenvalues EBANDS = -2554.84104221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95074166 eV energy without entropy = -416.94926454 energy(sigma->0) = -416.95024929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) :-0.3381737E-01 (-0.4750195E-04) number of electron 674.0000011 magnetization -0.1564560 augmentation part 200.1802229 magnetization -0.0956966 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.053053 electrons x Angstroem Tr[quadrupol] -14384.229856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -1.557505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12286E-01 rms(broyden)= 0.12286E-01 rms(prec ) = 0.14104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 23.3858 11.2425 3.2347 2.3800 2.3800 2.1627 1.3367 1.3367 1.5588 1.5588 1.4563 1.4563 1.0861 0.7933 0.7933 0.7949 0.7949 0.6573 0.6573 0.5992 0.4524 0.4524 0.5052 0.4180 0.4180 0.1326 0.3567 0.3567 0.1521 0.1621 0.1668 0.3151 0.3151 0.1906 0.1943 0.2062 0.2931 0.2808 0.2673 0.2514 0.2514 0.2429 0.2429 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09470507 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403347.73631814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85358415 PAW double counting = 61715.15851630 -60093.90893890 entropy T*S EENTRO = -0.00147201 eigenvalues EBANDS = -2553.22042477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98455903 eV energy without entropy = -416.98308702 energy(sigma->0) = -416.98406836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10690 total energy-change (2. order) :-0.1674002E-01 (-0.2555487E-04) number of electron 674.0000011 magnetization 0.0104746 augmentation part 200.1804185 magnetization 0.0573955 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.060731 electrons x Angstroem Tr[quadrupol] -14384.185477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -3.776118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90444E-02 rms(broyden)= 0.90442E-02 rms(prec ) = 0.10579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 12.3442 12.3442 2.8277 2.2869 2.2869 1.0112 1.0112 1.5099 1.5099 1.5591 1.3610 1.3610 1.3210 0.7215 0.7215 0.6626 0.6626 0.4935 0.4935 0.4829 0.3882 0.3882 0.1389 0.3680 0.3456 0.1635 0.1635 0.1659 0.3121 0.3121 0.1906 0.2051 0.2981 0.2817 0.2708 0.2355 0.2571 0.2494 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.87606652 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403349.36262914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84045594 PAW double counting = 61714.69069658 -60093.44042349 entropy T*S EENTRO = -0.00152665 eigenvalues EBANDS = -2549.37972808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00129905 eV energy without entropy = -416.99977240 energy(sigma->0) = -417.00079017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) : 0.9293225E-03 (-0.2064178E-04) number of electron 674.0000011 magnetization 0.0063097 augmentation part 200.1805005 magnetization 0.0154452 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.063122 electrons x Angstroem Tr[quadrupol] -14384.185021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -4.678132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60836E-02 rms(broyden)= 0.60833E-02 rms(prec ) = 0.63846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 12.5750 12.5750 2.9500 2.5692 2.0475 1.6372 1.6372 1.0586 1.0586 1.3629 1.3629 1.4146 1.4146 0.7227 0.7227 0.6538 0.6538 0.4992 0.4992 0.4942 0.4447 0.3820 0.3820 0.1373 0.1373 0.3613 0.3488 0.1627 0.1667 0.1905 0.2052 0.3105 0.3008 0.2832 0.2832 0.2663 0.2347 0.2571 0.2480 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97404408 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403350.73752015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85136567 PAW double counting = 61716.04526093 -60094.80217429 entropy T*S EENTRO = -0.00159977 eigenvalues EBANDS = -2547.10553546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00036973 eV energy without entropy = -416.99876996 energy(sigma->0) = -416.99983647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7942 total energy-change (2. order) :-0.3746105E-02 (-0.3482561E-05) number of electron 674.0000011 magnetization -0.0439048 augmentation part 200.1807055 magnetization -0.0356867 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.066827 electrons x Angstroem Tr[quadrupol] -14384.196605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -5.351444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35268E-02 rms(broyden)= 0.35265E-02 rms(prec ) = 0.40580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 12.3932 12.3932 3.2417 2.6125 2.0566 1.7802 1.7802 1.6467 1.0974 1.0974 1.3493 1.3493 1.2278 0.7822 0.7822 0.7103 0.7103 0.5505 0.5258 0.5258 0.5162 0.3882 0.3882 0.1422 0.1422 0.4080 0.1626 0.1667 0.3577 0.3577 0.1906 0.2056 0.3098 0.3098 0.2874 0.2874 0.2679 0.2354 0.2550 0.2473 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30071822 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403351.51661453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84801587 PAW double counting = 61715.54816240 -60094.30835849 entropy T*S EENTRO = -0.00159711 eigenvalues EBANDS = -2545.65023147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00411583 eV energy without entropy = -417.00251872 energy(sigma->0) = -417.00358346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8585 total energy-change (2. order) :-0.4710163E-02 (-0.5812605E-05) number of electron 674.0000011 magnetization -0.0620653 augmentation part 200.1819783 magnetization -0.0452449 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.071640 electrons x Angstroem Tr[quadrupol] -14384.242769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction -5.736920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36570E-02 rms(broyden)= 0.36568E-02 rms(prec ) = 0.39164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 12.5585 12.5585 3.5628 2.6341 2.1170 1.7526 1.7526 1.8174 1.0884 1.0884 1.3729 1.3729 1.1451 1.1451 0.7116 0.7116 0.6854 0.6293 0.6293 0.5095 0.5095 0.4842 0.3844 0.3844 0.1417 0.1417 0.3826 0.3571 0.3489 0.1667 0.1625 0.1905 0.2056 0.3136 0.2960 0.2811 0.2811 0.2349 0.2638 0.2568 0.2471 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.91522256 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403352.40953100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84234815 PAW double counting = 61713.85729272 -60092.61308390 entropy T*S EENTRO = -0.00159224 eigenvalues EBANDS = -2544.37527156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00882599 eV energy without entropy = -417.00723375 energy(sigma->0) = -417.00829525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7884 total energy-change (2. order) :-0.2380375E-02 (-0.3871341E-05) number of electron 674.0000011 magnetization -0.0475741 augmentation part 200.1824185 magnetization -0.0274230 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.074771 electrons x Angstroem Tr[quadrupol] -14384.291258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -5.541420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35699E-02 rms(broyden)= 0.35698E-02 rms(prec ) = 0.37336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 12.7382 12.7382 3.7573 2.6582 2.1538 1.9326 1.6808 1.6808 1.0987 1.0987 1.3804 1.3804 1.2290 1.2290 0.7024 0.7024 0.7399 0.7399 0.6508 0.5178 0.5178 0.4922 0.3850 0.3850 0.4263 0.1407 0.1407 0.3588 0.3588 0.1627 0.1667 0.1905 0.2055 0.3172 0.3133 0.2978 0.2815 0.2815 0.2345 0.2645 0.2552 0.2469 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11070948 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403353.03534399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84038881 PAW double counting = 61713.47649961 -60092.23068617 entropy T*S EENTRO = -0.00158282 eigenvalues EBANDS = -2543.94698055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01120637 eV energy without entropy = -417.00962354 energy(sigma->0) = -417.01067876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1002480E-02 (-0.1670628E-05) number of electron 674.0000011 magnetization -0.0341035 augmentation part 200.1821692 magnetization -0.0175357 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.076479 electrons x Angstroem Tr[quadrupol] -14384.314288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -5.439866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27261E-02 rms(broyden)= 0.27260E-02 rms(prec ) = 0.29593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 9.8258 6.5940 4.3865 2.2926 2.2926 1.4136 1.4136 1.4510 1.4510 1.5225 1.5225 1.0409 1.0409 0.7051 0.7051 0.7351 0.6064 0.5392 0.5392 0.4994 0.4912 0.3666 0.3666 0.3808 0.1426 0.1426 0.3470 0.1638 0.1666 0.1905 0.3099 0.3015 0.2880 0.2773 0.2689 0.2575 0.2575 0.2409 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.21225523 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403353.43235266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84079274 PAW double counting = 61713.89636095 -60092.65119518 entropy T*S EENTRO = -0.00158554 eigenvalues EBANDS = -2543.65227365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01220885 eV energy without entropy = -417.01062331 energy(sigma->0) = -417.01168033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6704 total energy-change (2. order) :-0.6284190E-03 (-0.1060763E-05) number of electron 674.0000011 magnetization -0.0157771 augmentation part 200.1818682 magnetization -0.0029591 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.077835 electrons x Angstroem Tr[quadrupol] -14384.338742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -5.304034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21165E-02 rms(broyden)= 0.21163E-02 rms(prec ) = 0.23022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 9.9036 6.5141 4.7877 2.3371 2.3371 1.4410 1.4410 1.4839 1.4839 1.5314 1.5314 1.0954 1.0954 0.6911 0.6911 0.7311 0.6378 0.5530 0.5530 0.5408 0.4859 0.1445 0.1445 0.4213 0.3590 0.3590 0.1643 0.1666 0.3560 0.3414 0.1905 0.3114 0.2907 0.2759 0.2759 0.2409 0.2433 0.2433 0.2586 0.2586 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34808090 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403353.82019615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84141092 PAW double counting = 61714.08240044 -60092.83685375 entropy T*S EENTRO = -0.00158681 eigenvalues EBANDS = -2543.40188209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01283727 eV energy without entropy = -417.01125046 energy(sigma->0) = -417.01230833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6813 total energy-change (2. order) :-0.5788788E-03 (-0.1284067E-05) number of electron 674.0000011 magnetization -0.0088425 augmentation part 200.1817868 magnetization -0.0015136 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.079088 electrons x Angstroem Tr[quadrupol] -14384.363473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction -5.153457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14096E-02 rms(broyden)= 0.14092E-02 rms(prec ) = 0.14897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 9.6200 7.1567 5.0073 2.3104 2.3104 1.4127 1.4127 1.4875 1.4875 1.6860 1.6860 1.0843 1.0843 0.9044 0.7081 0.7081 0.7324 0.5800 0.5490 0.5490 0.4769 0.4615 0.3570 0.3570 0.1421 0.1421 0.3715 0.1639 0.1667 0.3463 0.1904 0.3112 0.2967 0.2886 0.2300 0.2727 0.2727 0.2606 0.2558 0.2435 0.2435 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49865265 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.19194354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84188126 PAW double counting = 61714.25308317 -60093.00791219 entropy T*S EENTRO = -0.00159392 eigenvalues EBANDS = -2543.18137285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01341615 eV energy without entropy = -417.01182222 energy(sigma->0) = -417.01288484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) :-0.3465185E-03 (-0.8650640E-06) number of electron 674.0000011 magnetization -0.0124838 augmentation part 200.1815335 magnetization -0.0072723 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.081082 electrons x Angstroem Tr[quadrupol] -14384.307375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -6.734954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11583E-02 rms(broyden)= 0.11579E-02 rms(prec ) = 0.13366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 9.8178 6.9822 5.3934 2.3823 2.3823 1.4155 1.4155 1.9288 1.4837 1.4837 1.4234 1.4234 0.9577 0.9577 0.7484 0.7484 0.7219 0.7042 0.5683 0.5683 0.4816 0.4732 0.3721 0.3721 0.1397 0.1397 0.3884 0.3577 0.1633 0.1668 0.1906 0.2022 0.3157 0.3113 0.2919 0.2808 0.2808 0.2615 0.2615 0.2541 0.2434 0.2434 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.91714602 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.59318651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84224530 PAW double counting = 61714.27186214 -60093.02643701 entropy T*S EENTRO = -0.00160286 eigenvalues EBANDS = -2541.19957901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01376266 eV energy without entropy = -417.01215980 energy(sigma->0) = -417.01322838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5213 total energy-change (2. order) :-0.3682249E-03 (-0.3956051E-06) number of electron 674.0000011 magnetization -0.0136516 augmentation part 200.1816024 magnetization -0.0078563 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.081966 electrons x Angstroem Tr[quadrupol] -14384.276531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -7.542023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92585E-03 rms(broyden)= 0.92537E-03 rms(prec ) = 0.98978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 10.1990 6.0739 6.0739 2.4541 2.4541 1.4180 1.4180 1.9380 1.4841 1.4841 1.5522 1.5522 1.0578 1.0578 0.7954 0.7138 0.7138 0.6844 0.6221 0.6221 0.4984 0.4984 0.4593 0.1369 0.1369 0.3597 0.3597 0.3725 0.1633 0.1668 0.3482 0.1909 0.1972 0.3182 0.3107 0.2927 0.2819 0.2819 0.2638 0.2567 0.2435 0.2435 0.2433 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11007293 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.72865983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84183049 PAW double counting = 61714.18881165 -60092.94304768 entropy T*S EENTRO = -0.00159245 eigenvalues EBANDS = -2540.25733528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01413089 eV energy without entropy = -417.01253844 energy(sigma->0) = -417.01360007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6078 total energy-change (2. order) :-0.3405109E-03 (-0.4199795E-06) number of electron 674.0000011 magnetization -0.0012107 augmentation part 200.1817892 magnetization 0.0042867 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.080401 electrons x Angstroem Tr[quadrupol] -14384.490240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -3.319916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22514E-02 rms(broyden)= 0.22512E-02 rms(prec ) = 0.31821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 10.0819 7.9793 3.1252 2.2581 2.0078 1.6902 1.5107 1.5107 1.0039 1.0039 1.0582 1.0582 0.9594 0.7317 0.7317 0.6094 0.6094 0.0357 0.6001 0.5281 0.5281 0.4784 0.4185 0.3740 0.3653 0.1629 0.1667 0.1850 0.1897 0.2939 0.2939 0.3193 0.3064 0.2826 0.2699 0.2462 0.2462 0.2501 0.2423 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33218769 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.81466661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84113018 PAW double counting = 61714.13677401 -60092.89107500 entropy T*S EENTRO = -0.00158963 eigenvalues EBANDS = -2544.39302131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01447140 eV energy without entropy = -417.01288177 energy(sigma->0) = -417.01394152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5804 total energy-change (2. order) : 0.3056387E-04 (-0.1756167E-06) number of electron 674.0000011 magnetization 0.0002334 augmentation part 200.1817007 magnetization 0.0026182 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.079849 electrons x Angstroem Tr[quadrupol] -14384.597731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -1.152969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18012E-02 rms(broyden)= 0.18009E-02 rms(prec ) = 0.26220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 9.9389 8.4099 3.2051 2.4201 2.1778 1.6541 1.4895 1.4895 0.9894 0.9894 1.1225 1.1225 0.9870 0.7675 0.7675 0.6381 0.6381 0.6307 0.0470 0.5271 0.5271 0.4939 0.4250 0.1629 0.1667 0.1816 0.1903 0.3656 0.3678 0.3461 0.3239 0.3047 0.2893 0.2893 0.2795 0.2698 0.2416 0.2449 0.2449 0.2490 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49913717 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.82269758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84151756 PAW double counting = 61714.30465992 -60093.05944671 entropy T*S EENTRO = -0.00159075 eigenvalues EBANDS = -2546.55180971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01444084 eV energy without entropy = -417.01285009 energy(sigma->0) = -417.01391059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.5462570E-04 (-0.2791610E-07) number of electron 674.0000011 magnetization 0.0016386 augmentation part 200.1817081 magnetization 0.0035329 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.079900 electrons x Angstroem Tr[quadrupol] -14384.641262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -0.200135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70115E-03 rms(broyden)= 0.70047E-03 rms(prec ) = 0.93420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 9.7695 8.7804 3.3558 2.7106 2.2328 1.7148 1.5364 1.5364 1.0173 1.0173 1.1285 1.1285 1.0156 0.7726 0.7726 0.6968 0.6968 0.0340 0.6388 0.6062 0.5332 0.4999 0.4130 0.4130 0.1627 0.1667 0.3682 0.3448 0.3448 0.1826 0.1906 0.3242 0.3029 0.2926 0.2926 0.2712 0.2692 0.2388 0.2500 0.2431 0.2431 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45197039 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.71833047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84115845 PAW double counting = 61714.34145589 -60093.09637701 entropy T*S EENTRO = -0.00159267 eigenvalues EBANDS = -2547.60856932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01449546 eV energy without entropy = -417.01290279 energy(sigma->0) = -417.01396457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5529 total energy-change (2. order) :-0.2281768E-03 (-0.2081739E-06) number of electron 674.0000011 magnetization 0.0020570 augmentation part 200.1817341 magnetization 0.0030619 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.081146 electrons x Angstroem Tr[quadrupol] -14384.657876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 0.038853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73505E-03 rms(broyden)= 0.73436E-03 rms(prec ) = 0.10274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 9.6893 8.9241 3.5557 2.8618 2.2428 1.8209 1.5680 1.5680 1.0263 1.0263 1.1278 1.1278 1.0287 0.7754 0.7754 0.7747 0.7747 0.0284 0.6340 0.5974 0.5133 0.5133 0.4495 0.4062 0.4062 0.3846 0.1627 0.1668 0.1821 0.1905 0.3529 0.3383 0.3166 0.3077 0.2884 0.2884 0.2689 0.2707 0.2504 0.2390 0.2428 0.2428 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69095274 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.74700232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84062453 PAW double counting = 61714.29650496 -60093.05140831 entropy T*S EENTRO = -0.00159454 eigenvalues EBANDS = -2547.81858997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01472364 eV energy without entropy = -417.01312910 energy(sigma->0) = -417.01419213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.1537774E-03 (-0.4542139E-07) number of electron 674.0000011 magnetization 0.0007810 augmentation part 200.1817417 magnetization 0.0014300 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.081807 electrons x Angstroem Tr[quadrupol] -14384.648409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -0.204914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88822E-03 rms(broyden)= 0.88771E-03 rms(prec ) = 0.12937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 9.3331 9.3331 4.1371 2.8866 2.2060 2.0540 1.6433 1.6433 1.1570 1.1570 1.0199 1.0199 1.0283 0.8495 0.8495 0.7840 0.7840 0.0267 0.6309 0.5589 0.5589 0.5494 0.4881 0.4450 0.4450 0.3742 0.3742 0.1628 0.1667 0.3574 0.1819 0.1901 0.3160 0.3070 0.3070 0.2405 0.2405 0.2801 0.2726 0.2685 0.2652 0.2493 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44718285 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.77292150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84038985 PAW double counting = 61714.26600762 -60093.02076915 entropy T*S EENTRO = -0.00159828 eigenvalues EBANDS = -2547.54895808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01487742 eV energy without entropy = -417.01327914 energy(sigma->0) = -417.01434466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.1347799E-03 (-0.3637051E-07) number of electron 674.0000011 magnetization -0.0000250 augmentation part 200.1817386 magnetization 0.0007832 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.082234 electrons x Angstroem Tr[quadrupol] -14384.639293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -0.451338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59984E-03 rms(broyden)= 0.59911E-03 rms(prec ) = 0.86479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 10.8657 4.8777 2.6561 2.6561 1.9621 1.9621 1.2308 1.2308 1.2136 1.2136 1.0271 1.0271 0.7547 0.7547 0.7878 0.7878 0.6810 0.0145 0.5579 0.5579 0.5053 0.3981 0.3981 0.3808 0.1627 0.1665 0.1812 0.3451 0.3451 0.3128 0.3128 0.2236 0.2815 0.2815 0.2679 0.2679 0.2387 0.2449 0.2449 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20075683 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.81433965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84033442 PAW double counting = 61714.25225934 -60093.00676084 entropy T*S EENTRO = -0.00159485 eigenvalues EBANDS = -2547.26145671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01501220 eV energy without entropy = -417.01341734 energy(sigma->0) = -417.01448058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3171 total energy-change (2. order) :-0.1102132E-03 (-0.4290811E-07) number of electron 674.0000011 magnetization -0.0022062 augmentation part 200.1817189 magnetization -0.0012818 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.082589 electrons x Angstroem Tr[quadrupol] -14384.630671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction -0.699706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24497E-03 rms(broyden)= 0.24314E-03 rms(prec ) = 0.28648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 10.9057 5.1877 2.8945 2.8945 1.9567 1.9567 1.3103 1.3103 1.2156 1.2156 1.0334 1.0334 0.8754 0.8754 0.7518 0.7518 0.6807 0.0114 0.5788 0.5788 0.4955 0.4542 0.4109 0.1628 0.1664 0.1774 0.3600 0.3600 0.3411 0.3411 0.2144 0.3169 0.3075 0.2822 0.2822 0.2670 0.2670 0.2392 0.2450 0.2450 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95238670 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.87385102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84042771 PAW double counting = 61714.24233558 -60092.99665752 entropy T*S EENTRO = -0.00159620 eigenvalues EBANDS = -2546.95395692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01512241 eV energy without entropy = -417.01352621 energy(sigma->0) = -417.01459034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3866 total energy-change (2. order) :-0.1655414E-03 (-0.1150364E-06) number of electron 674.0000011 magnetization -0.0035881 augmentation part 200.1817125 magnetization -0.0024995 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.083227 electrons x Angstroem Tr[quadrupol] -14384.607611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction -1.201741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36861E-03 rms(broyden)= 0.36742E-03 rms(prec ) = 0.50226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 10.9408 5.2839 3.5731 3.0537 1.9781 1.9781 1.7050 1.2036 1.2036 1.2247 1.0385 1.0385 0.9351 0.7518 0.7518 0.8227 0.6835 0.6835 0.0115 0.5436 0.5377 0.5377 0.4319 0.1626 0.1663 0.1769 0.3939 0.3727 0.3552 0.3552 0.2065 0.3127 0.3127 0.2933 0.2933 0.2761 0.2642 0.2642 0.2392 0.2448 0.2448 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45034892 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.89149442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84021628 PAW double counting = 61714.24074669 -60092.99518055 entropy T*S EENTRO = -0.00159531 eigenvalues EBANDS = -2546.43411883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01528795 eV energy without entropy = -417.01369265 energy(sigma->0) = -417.01475618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3306 total energy-change (2. order) :-0.8601502E-04 (-0.6600308E-07) number of electron 674.0000011 magnetization -0.0033582 augmentation part 200.1817133 magnetization -0.0021311 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.083459 electrons x Angstroem Tr[quadrupol] -14384.583889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction -1.703112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20583E-03 rms(broyden)= 0.20368E-03 rms(prec ) = 0.21245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 10.9409 5.8978 3.8865 2.8467 2.2557 1.8566 1.8566 1.4320 1.4320 1.0669 0.9994 0.9994 0.9491 0.8104 0.8104 0.8017 0.8017 0.6694 0.0112 0.5855 0.5249 0.5249 0.4398 0.3966 0.3681 0.3681 0.3715 0.1626 0.1664 0.1767 0.3429 0.2066 0.3168 0.3147 0.2872 0.2872 0.2756 0.2341 0.2530 0.2530 0.2461 0.2461 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94897675 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.90815298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84015171 PAW double counting = 61714.23061936 -60092.98503451 entropy T*S EENTRO = -0.00159573 eigenvalues EBANDS = -2545.91612783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01537397 eV energy without entropy = -417.01377824 energy(sigma->0) = -417.01484206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) :-0.4110310E-04 (-0.3748998E-07) number of electron 674.0000011 magnetization -0.0024640 augmentation part 200.1817146 magnetization -0.0014494 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.083625 electrons x Angstroem Tr[quadrupol] -14384.571766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -1.956006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16158E-03 rms(broyden)= 0.15884E-03 rms(prec ) = 0.16403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 10.9499 7.1487 3.9586 2.8297 2.4197 1.9443 1.9443 1.3244 1.3244 1.1176 1.1176 0.9980 0.9980 0.7849 0.7849 0.9127 0.7967 0.7346 0.7346 0.0109 0.5503 0.5503 0.4467 0.4467 0.3964 0.3737 0.3497 0.3497 0.1626 0.1664 0.1755 0.3320 0.2054 0.3146 0.2211 0.2909 0.2909 0.2788 0.2533 0.2533 0.2547 0.2459 0.2459 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69608156 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.91301347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84009714 PAW double counting = 61714.23638954 -60092.99090829 entropy T*S EENTRO = -0.00159554 eigenvalues EBANDS = -2545.65825528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01541507 eV energy without entropy = -417.01381953 energy(sigma->0) = -417.01488322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2820 total energy-change (2. order) :-0.3532060E-04 (-0.3209290E-07) number of electron 674.0000011 magnetization -0.0008838 augmentation part 200.1817071 magnetization -0.0001779 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.083784 electrons x Angstroem Tr[quadrupol] -14384.546939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -2.459684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11184E-03 rms(broyden)= 0.10785E-03 rms(prec ) = 0.11855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 8.6766 7.2215 3.4624 2.3502 2.3502 1.9550 1.4540 1.4540 1.5259 1.2637 0.9963 0.9963 0.9251 0.8473 0.0116 0.7500 0.7500 0.6550 0.5997 0.5997 0.5577 0.4380 0.4380 0.1664 0.1771 0.4008 0.2060 0.3725 0.3567 0.2210 0.2298 0.3253 0.2957 0.2957 0.3069 0.3069 0.2626 0.2527 0.2475 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19240358 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.92356709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84010079 PAW double counting = 61714.25113311 -60093.00577739 entropy T*S EENTRO = -0.00159611 eigenvalues EBANDS = -2545.14393656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01545039 eV energy without entropy = -417.01385428 energy(sigma->0) = -417.01491835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2726 total energy-change (2. order) :-0.2639924E-04 (-0.2456825E-07) number of electron 674.0000011 magnetization -0.0010740 augmentation part 200.1816965 magnetization -0.0008400 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.083921 electrons x Angstroem Tr[quadrupol] -14384.534308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction -2.714095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66395E-04 rms(broyden)= 0.59437E-04 rms(prec ) = 0.73899E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 9.1211 7.3823 3.7120 2.4433 2.0824 2.0824 1.5882 1.5882 1.5493 1.1172 1.1172 1.1179 0.9205 0.9067 0.8261 0.0113 0.7516 0.7158 0.6207 0.5932 0.5932 0.4576 0.4311 0.1664 0.1768 0.3997 0.3938 0.2058 0.3495 0.3495 0.2193 0.2300 0.3296 0.3092 0.3092 0.2944 0.2977 0.2591 0.2552 0.2476 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93799163 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.92599834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84010334 PAW double counting = 61714.26949150 -60093.02429078 entropy T*S EENTRO = -0.00159669 eigenvalues EBANDS = -2544.88696672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01547679 eV energy without entropy = -417.01388010 energy(sigma->0) = -417.01494456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3097 total energy-change (2. order) :-0.1856321E-04 (-0.5028707E-07) number of electron 674.0000011 magnetization -0.0005883 augmentation part 200.1816949 magnetization -0.0003033 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.083894 electrons x Angstroem Tr[quadrupol] -14384.520666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction -2.963524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10164E-03 rms(broyden)= 0.97236E-04 rms(prec ) = 0.14219E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 9.3920 7.4166 3.8644 2.5792 2.5792 2.1404 1.7185 1.5670 1.2798 1.2798 1.1558 1.1558 0.9192 0.9192 0.8314 0.7753 0.7478 0.0125 0.6498 0.5948 0.5948 0.5531 0.4542 0.4312 0.4049 0.1664 0.1765 0.3854 0.3662 0.3481 0.2057 0.3196 0.3024 0.3024 0.3001 0.2941 0.2192 0.2299 0.2588 0.2554 0.2480 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68856244 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.90194196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84006687 PAW double counting = 61714.26665253 -60093.02138202 entropy T*S EENTRO = -0.00159646 eigenvalues EBANDS = -2544.66164601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01549535 eV energy without entropy = -417.01389889 energy(sigma->0) = -417.01496320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2621 total energy-change (2. order) :-0.9037722E-05 (-0.1786402E-07) number of electron 674.0000011 magnetization -0.0005883 augmentation part 200.1816949 magnetization -0.0003033 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.084225 electrons x Angstroem Tr[quadrupol] -14384.659652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -0.210969 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44111642 Ewald energy TEWEN = 353453.82515596 -Hartree energ DENC = -403354.87865883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84003356 PAW double counting = 61714.26914821 -60093.02384592 entropy T*S EENTRO = -0.00159702 eigenvalues EBANDS = -2547.43749008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01550439 eV energy without entropy = -417.01390737 energy(sigma->0) = -417.01497205 -------------------------------------------------------------------------------------------------------- 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 -73.8747 2 -73.8685 3 -73.8706 4 -73.8794 5 -73.8802 6 -73.8851 7 -73.8765 8 -73.8901 9 -73.8848 10 -73.8638 11 -73.8728 12 -73.8626 13 -73.8826 14 -73.8724 15 -73.8793 16 -73.8678 17 -74.3820 18 -74.4041 19 -74.3883 20 -74.3905 21 -74.3827 22 -74.4066 23 -74.3920 24 -74.4179 25 -74.3968 26 -74.3913 27 -74.3931 28 -74.3869 29 -74.4036 30 -74.3919 31 -74.4006 32 -74.4088 33 -74.4275 34 -74.3926 35 -74.4222 36 -74.3904 37 -74.3857 38 -74.3732 39 -74.3904 40 -74.3851 41 -74.4051 42 -74.3996 43 -74.4021 44 -74.3977 45 -74.3879 46 -74.3972 47 -74.4174 48 -74.3836 49 -73.9025 50 -73.8485 51 -73.9173 52 -73.8762 53 -73.9405 54 -73.8436 55 -73.8913 56 -73.8727 57 -73.8751 58 -73.8670 59 -73.8645 60 -73.8937 61 -73.8855 62 -73.9500 63 -73.8597 64 -73.8653 65 -40.3596 66 -39.8114 67 -39.7194 68 -40.1839 69 -76.9572 70 -76.3385 71 -76.2875 72 -76.4109 73 -94.7405 E-fermi : -0.2226 XC(G=0): -5.1364 alpha+bet : -5.3841 Fermi energy: -0.2225696372 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2379 1.00000 2 -21.3814 1.00000 3 -20.8700 1.00000 4 -20.6414 1.00000 5 -10.5826 1.00000 6 -9.8412 1.00000 7 -9.5351 1.00000 8 -8.6819 1.00000 9 -8.4642 1.00000 10 -8.0029 1.00000 11 -8.0005 1.00000 12 -7.9977 1.00000 13 -7.9917 1.00000 14 -7.9896 1.00000 15 -7.9856 1.00000 16 -7.3565 1.00000 17 -7.3069 1.00000 18 -7.0693 1.00000 19 -7.0673 1.00000 20 -7.0627 1.00000 21 -6.9276 1.00000 22 -6.9246 1.00000 23 -6.9214 1.00000 24 -6.9199 1.00000 25 -6.9130 1.00000 26 -6.9097 1.00000 27 -6.8977 1.00000 28 -6.8965 1.00000 29 -6.8935 1.00000 30 -6.7491 1.00000 31 -6.5256 1.00000 32 -6.5010 1.00000 33 -6.4638 1.00000 34 -6.4608 1.00000 35 -6.4602 1.00000 36 -6.1824 1.00000 37 -6.1765 1.00000 38 -6.1710 1.00000 39 -6.1652 1.00000 40 -6.1519 1.00000 41 -6.1495 1.00000 42 -6.1490 1.00000 43 -6.1481 1.00000 44 -6.1467 1.00000 45 -6.1438 1.00000 46 -6.1410 1.00000 47 -6.1399 1.00000 48 -6.1379 1.00000 49 -6.1332 1.00000 50 -6.1320 1.00000 51 -6.0579 1.00000 52 -6.0485 1.00000 53 -6.0442 1.00000 54 -6.0033 1.00000 55 -5.9947 1.00000 56 -5.9932 1.00000 57 -5.9923 1.00000 58 -5.9883 1.00000 59 -5.9842 1.00000 60 -5.8569 1.00000 61 -5.8125 1.00000 62 -5.7936 1.00000 63 -5.7882 1.00000 64 -5.7873 1.00000 65 -5.7805 1.00000 66 -5.7246 1.00000 67 -5.6815 1.00000 68 -5.6711 1.00000 69 -5.6659 1.00000 70 -5.6658 1.00000 71 -5.6611 1.00000 72 -5.6566 1.00000 73 -5.3538 1.00000 74 -5.3226 1.00000 75 -5.3221 1.00000 76 -5.3177 1.00000 77 -5.3162 1.00000 78 -5.3120 1.00000 79 -5.2703 1.00000 80 -5.2258 1.00000 81 -5.2225 1.00000 82 -5.1802 1.00000 83 -5.1698 1.00000 84 -5.1684 1.00000 85 -5.1555 1.00000 86 -5.1519 1.00000 87 -5.1482 1.00000 88 -5.1319 1.00000 89 -5.1207 1.00000 90 -5.1164 1.00000 91 -5.1138 1.00000 92 -5.1075 1.00000 93 -5.1068 1.00000 94 -5.0703 1.00000 95 -4.7328 1.00000 96 -4.7208 1.00000 97 -4.7080 1.00000 98 -4.7038 1.00000 99 -4.6993 1.00000 100 -4.6937 1.00000 101 -4.6655 1.00000 102 -4.6600 1.00000 103 -4.6528 1.00000 104 -4.6506 1.00000 105 -4.6468 1.00000 106 -4.6445 1.00000 107 -4.6424 1.00000 108 -4.6394 1.00000 109 -4.6381 1.00000 110 -4.6358 1.00000 111 -4.6264 1.00000 112 -4.6102 1.00000 113 -4.5252 1.00000 114 -4.5147 1.00000 115 -4.5124 1.00000 116 -4.5089 1.00000 117 -4.5067 1.00000 118 -4.5054 1.00000 119 -4.3060 1.00000 120 -4.2514 1.00000 121 -4.2289 1.00000 122 -4.2212 1.00000 123 -4.2199 1.00000 124 -4.2053 1.00000 125 -4.2021 1.00000 126 -4.1977 1.00000 127 -4.1931 1.00000 128 -4.1285 1.00000 129 -4.1238 1.00000 130 -4.1194 1.00000 131 -4.0921 1.00000 132 -4.0779 1.00000 133 -4.0724 1.00000 134 -4.0683 1.00000 135 -4.0622 1.00000 136 -4.0471 1.00000 137 -4.0433 1.00000 138 -4.0278 1.00000 139 -3.9203 1.00000 140 -3.9139 1.00000 141 -3.9109 1.00000 142 -3.9068 1.00000 143 -3.8981 1.00000 144 -3.8962 1.00000 145 -3.8955 1.00000 146 -3.8901 1.00000 147 -3.8663 1.00000 148 -3.7874 1.00000 149 -3.7861 1.00000 150 -3.7126 1.00000 151 -3.6869 1.00000 152 -3.6846 1.00000 153 -3.6774 1.00000 154 -3.6684 1.00000 155 -3.6647 1.00000 156 -3.6471 1.00000 157 -3.6058 1.00000 158 -3.6038 1.00000 159 -3.5947 1.00000 160 -3.4715 1.00000 161 -3.4326 1.00000 162 -3.4274 1.00000 163 -3.4253 1.00000 164 -3.4200 1.00000 165 -3.4162 1.00000 166 -3.4106 1.00000 167 -3.3383 1.00000 168 -3.3270 1.00000 169 -3.3223 1.00000 170 -3.3169 1.00000 171 -3.3137 1.00000 172 -3.3014 1.00000 173 -3.2949 1.00000 174 -3.2762 1.00000 175 -3.2628 1.00000 176 -3.2563 1.00000 177 -3.2505 1.00000 178 -3.2422 1.00000 179 -3.2376 1.00000 180 -3.2320 1.00000 181 -3.2273 1.00000 182 -3.2249 1.00000 183 -3.2241 1.00000 184 -3.2192 1.00000 185 -3.2142 1.00000 186 -3.2120 1.00000 187 -3.2083 1.00000 188 -3.2060 1.00000 189 -3.2047 1.00000 190 -3.2038 1.00000 191 -3.1975 1.00000 192 -3.1923 1.00000 193 -3.1847 1.00000 194 -3.1511 1.00000 195 -3.0950 1.00000 196 -3.0860 1.00000 197 -3.0814 1.00000 198 -3.0765 1.00000 199 -3.0717 1.00000 200 -3.0701 1.00000 201 -3.0423 1.00000 202 -3.0361 1.00000 203 -3.0261 1.00000 204 -3.0067 1.00000 205 -3.0041 1.00000 206 -3.0032 1.00000 207 -2.9666 1.00000 208 -2.9558 1.00000 209 -2.9405 1.00000 210 -2.9246 1.00000 211 -2.9218 1.00000 212 -2.9085 1.00000 213 -2.8980 1.00000 214 -2.8887 1.00000 215 -2.8809 1.00000 216 -2.8269 1.00000 217 -2.6642 1.00000 218 -2.5442 1.00000 219 -2.5343 1.00000 220 -2.5231 1.00000 221 -2.5150 1.00000 222 -2.5104 1.00000 223 -2.5054 1.00000 224 -2.4624 1.00000 225 -2.4555 1.00000 226 -2.4512 1.00000 227 -2.4438 1.00000 228 -2.4401 1.00000 229 -2.4394 1.00000 230 -2.4018 1.00000 231 -2.3990 1.00000 232 -2.3933 1.00000 233 -2.3887 1.00000 234 -2.3379 1.00000 235 -2.3268 1.00000 236 -2.2922 1.00000 237 -2.2586 1.00000 238 -2.2529 1.00000 239 -2.2495 1.00000 240 -2.2433 1.00000 241 -2.2392 1.00000 242 -2.2335 1.00000 243 -2.1616 1.00000 244 -2.1531 1.00000 245 -2.1489 1.00000 246 -2.1424 1.00000 247 -2.0988 1.00000 248 -2.0456 1.00000 249 -1.8884 1.00000 250 -1.8748 1.00000 251 -1.8572 1.00000 252 -1.8546 1.00000 253 -1.8523 1.00000 254 -1.8473 1.00000 255 -1.8145 1.00000 256 -1.8003 1.00000 257 -1.7823 1.00000 258 -1.7744 1.00000 259 -1.7715 1.00000 260 -1.7664 1.00000 261 -1.7642 1.00000 262 -1.7627 1.00000 263 -1.7406 1.00000 264 -1.7394 1.00000 265 -1.7332 1.00000 266 -1.7309 1.00000 267 -1.7279 1.00000 268 -1.7211 1.00000 269 -1.5779 1.00000 270 -1.5653 1.00000 271 -1.5600 1.00000 272 -1.5525 1.00000 273 -1.5506 1.00000 274 -1.5480 1.00000 275 -1.5161 1.00000 276 -1.4944 1.00000 277 -1.4882 1.00000 278 -1.4853 1.00000 279 -1.4746 1.00000 280 -1.4538 1.00000 281 -1.4469 1.00000 282 -1.4369 1.00000 283 -1.4343 1.00000 284 -1.4303 1.00000 285 -1.4153 1.00000 286 -1.4050 1.00000 287 -1.3728 1.00000 288 -1.3156 1.00000 289 -1.2975 1.00000 290 -1.2855 1.00000 291 -1.2837 1.00000 292 -1.2688 1.00000 293 -1.2649 1.00000 294 -1.2589 1.00000 295 -1.1709 1.00000 296 -1.1688 1.00000 297 -1.1646 1.00000 298 -0.9891 1.00000 299 -0.9803 1.00000 300 -0.9574 1.00000 301 -0.7669 1.00000 302 -0.7636 1.00000 303 -0.7588 1.00000 304 -0.7562 1.00000 305 -0.7541 1.00000 306 -0.7526 1.00000 307 -0.6946 1.00000 308 -0.6903 1.00000 309 -0.6121 1.00000 310 -0.5674 1.00000 311 -0.5595 1.00000 312 -0.5543 1.00000 313 -0.5487 1.00000 314 -0.5296 1.00000 315 -0.5096 1.00000 316 -0.4448 1.00000 317 -0.4279 1.00000 318 -0.4169 1.00000 319 -0.3543 1.00062 320 -0.3536 1.00066 321 -0.3522 1.00076 322 -0.2468 0.86129 323 -0.2381 0.74913 324 -0.1978 0.13220 325 -0.1952 0.10501 326 -0.1905 0.06208 327 -0.1871 0.03702 328 -0.1805 0.00030 329 -0.1761 -0.01614 330 -0.1735 -0.02311 331 -0.1714 -0.02736 332 -0.1702 -0.02939 333 -0.1648 -0.03464 334 -0.1625 -0.03538 335 -0.1568 -0.03432 336 -0.1276 -0.01088 337 -0.1274 -0.01078 338 -0.1247 -0.00914 339 0.0218 -0.00000 340 0.0367 -0.00000 341 0.0432 -0.00000 342 0.0495 -0.00000 343 0.0521 -0.00000 344 0.0549 -0.00000 345 0.0566 -0.00000 346 0.0762 -0.00000 347 0.0773 -0.00000 348 0.0807 -0.00000 349 0.0828 -0.00000 350 0.0859 -0.00000 351 0.0891 -0.00000 352 0.1009 -0.00000 353 0.1632 -0.00000 354 0.3567 -0.00000 355 0.3611 -0.00000 356 0.3622 -0.00000 357 0.3872 -0.00000 358 0.3882 -0.00000 359 0.3903 -0.00000 360 0.4531 -0.00000 361 0.7203 -0.00000 362 0.7322 -0.00000 363 0.7475 -0.00000 364 1.2881 0.00000 365 1.8389 0.00000 366 1.8396 0.00000 367 1.8407 0.00000 368 1.8435 0.00000 369 1.8438 0.00000 370 1.8466 0.00000 371 2.1068 0.00000 372 2.1347 0.00000 373 2.1489 0.00000 374 2.1606 0.00000 375 2.1744 0.00000 376 2.1779 0.00000 377 2.2041 0.00000 378 2.2248 0.00000 379 2.2988 0.00000 380 2.3666 0.00000 381 2.3801 0.00000 382 2.3823 0.00000 383 2.3842 0.00000 384 2.4071 0.00000 385 2.4315 0.00000 386 2.5112 0.00000 387 2.5185 0.00000 388 2.5242 0.00000 389 2.8547 0.00000 390 2.8616 0.00000 391 2.8693 0.00000 392 3.4545 0.00000 393 3.4860 0.00000 394 3.4946 0.00000 395 3.5079 0.00000 396 3.5305 0.00000 397 3.5668 0.00000 398 4.3730 0.00000 399 4.4190 0.00000 400 4.4565 0.00000 401 4.4716 0.00000 402 4.5188 0.00000 403 4.5698 0.00000 404 4.8060 0.00000 405 5.1341 0.00000 406 5.2250 0.00000 407 5.3088 0.00000 408 5.3495 0.00000 409 5.3679 0.00000 410 5.3831 0.00000 411 5.4002 0.00000 412 5.4301 0.00000 413 5.5049 0.00000 414 5.5615 0.00000 415 5.7450 0.00000 416 5.8022 0.00000 417 5.8176 0.00000 418 5.8805 0.00000 419 5.9162 0.00000 420 5.9236 0.00000 421 5.9425 0.00000 422 6.1718 0.00000 423 6.2838 0.00000 424 6.3255 0.00000 425 6.3748 0.00000 426 6.3932 0.00000 427 6.4087 0.00000 428 6.4476 0.00000 429 6.5630 0.00000 430 6.6083 0.00000 431 6.6967 0.00000 432 6.7993 0.00000 433 6.8270 0.00000 434 6.8715 0.00000 435 6.9306 0.00000 436 6.9690 0.00000 437 7.0668 0.00000 438 7.0823 0.00000 439 7.1470 0.00000 440 7.1676 0.00000 441 7.1924 0.00000 442 7.2225 0.00000 443 7.3009 0.00000 444 7.3296 0.00000 445 7.3819 0.00000 446 7.4251 0.00000 447 7.4835 0.00000 448 7.5224 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2378 1.00000 2 -21.3812 1.00000 3 -20.8699 1.00000 4 -20.6413 1.00000 5 -10.5825 1.00000 6 -9.6150 1.00000 7 -9.5185 1.00000 8 -8.9104 1.00000 9 -8.6814 1.00000 10 -8.3011 1.00000 11 -8.2994 1.00000 12 -8.2253 1.00000 13 -7.5897 1.00000 14 -7.4130 1.00000 15 -7.4101 1.00000 16 -7.2827 1.00000 17 -7.1169 1.00000 18 -7.0775 1.00000 19 -7.0755 1.00000 20 -7.0685 1.00000 21 -7.0621 1.00000 22 -6.8982 1.00000 23 -6.8938 1.00000 24 -6.8399 1.00000 25 -6.7665 1.00000 26 -6.7386 1.00000 27 -6.7351 1.00000 28 -6.6987 1.00000 29 -6.6730 1.00000 30 -6.6707 1.00000 31 -6.5719 1.00000 32 -6.5613 1.00000 33 -6.5327 1.00000 34 -6.5228 1.00000 35 -6.4962 1.00000 36 -6.4568 1.00000 37 -6.4534 1.00000 38 -6.4377 1.00000 39 -6.3484 1.00000 40 -6.3403 1.00000 41 -6.3360 1.00000 42 -6.3113 1.00000 43 -6.3079 1.00000 44 -6.2029 1.00000 45 -6.1957 1.00000 46 -6.1820 1.00000 47 -6.1396 1.00000 48 -6.0937 1.00000 49 -6.0907 1.00000 50 -6.0289 1.00000 51 -6.0251 1.00000 52 -6.0070 1.00000 53 -5.9957 1.00000 54 -5.9801 1.00000 55 -5.9661 1.00000 56 -5.9568 1.00000 57 -5.9433 1.00000 58 -5.9409 1.00000 59 -5.9378 1.00000 60 -5.9282 1.00000 61 -5.9211 1.00000 62 -5.9139 1.00000 63 -5.9073 1.00000 64 -5.8531 1.00000 65 -5.8290 1.00000 66 -5.7773 1.00000 67 -5.7627 1.00000 68 -5.7470 1.00000 69 -5.6986 1.00000 70 -5.6713 1.00000 71 -5.6479 1.00000 72 -5.5894 1.00000 73 -5.5806 1.00000 74 -5.5700 1.00000 75 -5.5622 1.00000 76 -5.5079 1.00000 77 -5.5042 1.00000 78 -5.3874 1.00000 79 -5.3780 1.00000 80 -5.2888 1.00000 81 -5.2672 1.00000 82 -5.2398 1.00000 83 -5.2054 1.00000 84 -5.2035 1.00000 85 -5.1560 1.00000 86 -5.1412 1.00000 87 -5.1062 1.00000 88 -5.0518 1.00000 89 -5.0402 1.00000 90 -5.0310 1.00000 91 -5.0252 1.00000 92 -4.9879 1.00000 93 -4.9843 1.00000 94 -4.9611 1.00000 95 -4.9445 1.00000 96 -4.9127 1.00000 97 -4.8613 1.00000 98 -4.8577 1.00000 99 -4.8035 1.00000 100 -4.7956 1.00000 101 -4.7570 1.00000 102 -4.7538 1.00000 103 -4.7342 1.00000 104 -4.7243 1.00000 105 -4.7169 1.00000 106 -4.6838 1.00000 107 -4.6782 1.00000 108 -4.6058 1.00000 109 -4.6029 1.00000 110 -4.5816 1.00000 111 -4.5579 1.00000 112 -4.5338 1.00000 113 -4.5292 1.00000 114 -4.4873 1.00000 115 -4.4834 1.00000 116 -4.4498 1.00000 117 -4.3660 1.00000 118 -4.3470 1.00000 119 -4.3353 1.00000 120 -4.3040 1.00000 121 -4.2985 1.00000 122 -4.2419 1.00000 123 -4.2260 1.00000 124 -4.1804 1.00000 125 -4.1489 1.00000 126 -4.1420 1.00000 127 -4.1351 1.00000 128 -4.1191 1.00000 129 -4.1043 1.00000 130 -4.0766 1.00000 131 -4.0461 1.00000 132 -4.0332 1.00000 133 -4.0296 1.00000 134 -4.0140 1.00000 135 -3.9985 1.00000 136 -3.9787 1.00000 137 -3.9650 1.00000 138 -3.9476 1.00000 139 -3.9332 1.00000 140 -3.9229 1.00000 141 -3.9124 1.00000 142 -3.9022 1.00000 143 -3.8747 1.00000 144 -3.8520 1.00000 145 -3.8149 1.00000 146 -3.7530 1.00000 147 -3.7428 1.00000 148 -3.7354 1.00000 149 -3.7238 1.00000 150 -3.7157 1.00000 151 -3.7121 1.00000 152 -3.6906 1.00000 153 -3.6818 1.00000 154 -3.6507 1.00000 155 -3.6461 1.00000 156 -3.6251 1.00000 157 -3.6030 1.00000 158 -3.5976 1.00000 159 -3.5892 1.00000 160 -3.5801 1.00000 161 -3.5510 1.00000 162 -3.5352 1.00000 163 -3.5135 1.00000 164 -3.5124 1.00000 165 -3.5049 1.00000 166 -3.4975 1.00000 167 -3.4636 1.00000 168 -3.4572 1.00000 169 -3.4533 1.00000 170 -3.4211 1.00000 171 -3.4112 1.00000 172 -3.3976 1.00000 173 -3.3858 1.00000 174 -3.3700 1.00000 175 -3.3604 1.00000 176 -3.3530 1.00000 177 -3.3389 1.00000 178 -3.3260 1.00000 179 -3.3201 1.00000 180 -3.3075 1.00000 181 -3.2856 1.00000 182 -3.2550 1.00000 183 -3.2313 1.00000 184 -3.2198 1.00000 185 -3.2068 1.00000 186 -3.2006 1.00000 187 -3.1902 1.00000 188 -3.1848 1.00000 189 -3.1685 1.00000 190 -3.1623 1.00000 191 -3.1568 1.00000 192 -3.1514 1.00000 193 -3.1434 1.00000 194 -3.1293 1.00000 195 -3.1225 1.00000 196 -3.1155 1.00000 197 -3.0987 1.00000 198 -3.0625 1.00000 199 -3.0505 1.00000 200 -3.0161 1.00000 201 -2.9726 1.00000 202 -2.9474 1.00000 203 -2.9091 1.00000 204 -2.8740 1.00000 205 -2.8604 1.00000 206 -2.8514 1.00000 207 -2.8440 1.00000 208 -2.8275 1.00000 209 -2.7656 1.00000 210 -2.7433 1.00000 211 -2.7403 1.00000 212 -2.7338 1.00000 213 -2.7268 1.00000 214 -2.7106 1.00000 215 -2.5839 1.00000 216 -2.5756 1.00000 217 -2.5646 1.00000 218 -2.5558 1.00000 219 -2.5459 1.00000 220 -2.5171 1.00000 221 -2.4402 1.00000 222 -2.4090 1.00000 223 -2.4041 1.00000 224 -2.3989 1.00000 225 -2.3935 1.00000 226 -2.3870 1.00000 227 -2.3819 1.00000 228 -2.3798 1.00000 229 -2.3619 1.00000 230 -2.3557 1.00000 231 -2.3478 1.00000 232 -2.3372 1.00000 233 -2.3274 1.00000 234 -2.2987 1.00000 235 -2.2860 1.00000 236 -2.2795 1.00000 237 -2.2565 1.00000 238 -2.1981 1.00000 239 -2.1909 1.00000 240 -2.1766 1.00000 241 -2.1663 1.00000 242 -2.1326 1.00000 243 -2.1197 1.00000 244 -2.0896 1.00000 245 -2.0472 1.00000 246 -2.0107 1.00000 247 -1.9879 1.00000 248 -1.9613 1.00000 249 -1.9441 1.00000 250 -1.9344 1.00000 251 -1.9184 1.00000 252 -1.9047 1.00000 253 -1.8264 1.00000 254 -1.8106 1.00000 255 -1.8047 1.00000 256 -1.7697 1.00000 257 -1.7343 1.00000 258 -1.7298 1.00000 259 -1.6360 1.00000 260 -1.6205 1.00000 261 -1.6124 1.00000 262 -1.5969 1.00000 263 -1.5918 1.00000 264 -1.5757 1.00000 265 -1.5700 1.00000 266 -1.5342 1.00000 267 -1.5223 1.00000 268 -1.4574 1.00000 269 -1.4320 1.00000 270 -1.4166 1.00000 271 -1.4112 1.00000 272 -1.4035 1.00000 273 -1.3949 1.00000 274 -1.3610 1.00000 275 -1.3427 1.00000 276 -1.3333 1.00000 277 -1.3252 1.00000 278 -1.3214 1.00000 279 -1.3169 1.00000 280 -1.3069 1.00000 281 -1.2878 1.00000 282 -1.2814 1.00000 283 -1.2610 1.00000 284 -1.2401 1.00000 285 -1.2281 1.00000 286 -1.1997 1.00000 287 -1.1963 1.00000 288 -1.1687 1.00000 289 -1.1559 1.00000 290 -1.1281 1.00000 291 -1.1172 1.00000 292 -1.0732 1.00000 293 -1.0619 1.00000 294 -1.0591 1.00000 295 -1.0524 1.00000 296 -1.0448 1.00000 297 -1.0162 1.00000 298 -0.8975 1.00000 299 -0.8927 1.00000 300 -0.8520 1.00000 301 -0.8417 1.00000 302 -0.8335 1.00000 303 -0.8284 1.00000 304 -0.8023 1.00000 305 -0.7832 1.00000 306 -0.7699 1.00000 307 -0.7274 1.00000 308 -0.7173 1.00000 309 -0.6990 1.00000 310 -0.6663 1.00000 311 -0.6544 1.00000 312 -0.6480 1.00000 313 -0.6364 1.00000 314 -0.6000 1.00000 315 -0.5885 1.00000 316 -0.5849 1.00000 317 -0.5424 1.00000 318 -0.5337 1.00000 319 -0.5256 1.00000 320 -0.5143 1.00000 321 -0.4744 1.00000 322 -0.4674 1.00000 323 -0.4355 1.00000 324 -0.4328 1.00000 325 -0.4145 1.00000 326 -0.4067 1.00000 327 -0.4006 1.00000 328 -0.3922 1.00001 329 -0.3849 1.00002 330 -0.3578 1.00044 331 -0.3520 1.00077 332 -0.3436 1.00164 333 -0.3418 1.00191 334 -0.3363 1.00298 335 -0.3209 1.00890 336 -0.3119 1.01497 337 -0.2313 0.64585 338 -0.2150 0.37310 339 -0.2107 0.30568 340 -0.2049 0.22046 341 -0.1607 -0.03543 342 -0.1534 -0.03235 343 -0.1464 -0.02660 344 -0.1389 -0.01973 345 -0.1362 -0.01736 346 -0.1271 -0.01062 347 -0.1079 -0.00277 348 -0.1054 -0.00226 349 0.0147 -0.00000 350 0.0511 -0.00000 351 0.0553 -0.00000 352 0.0813 -0.00000 353 0.0827 -0.00000 354 0.1120 -0.00000 355 0.1154 -0.00000 356 0.1262 -0.00000 357 0.3247 -0.00000 358 0.4324 -0.00000 359 0.4499 -0.00000 360 0.4545 -0.00000 361 0.5565 -0.00000 362 0.5918 -0.00000 363 0.6306 -0.00000 364 0.6438 -0.00000 365 0.7029 -0.00000 366 1.2443 0.00000 367 1.3045 0.00000 368 1.3917 0.00000 369 1.3978 0.00000 370 1.5043 0.00000 371 1.5715 0.00000 372 1.6641 0.00000 373 1.7221 0.00000 374 1.7591 0.00000 375 1.7620 0.00000 376 1.8783 0.00000 377 1.9290 0.00000 378 2.0903 0.00000 379 2.0996 0.00000 380 2.2700 0.00000 381 2.2844 0.00000 382 2.7348 0.00000 383 2.7566 0.00000 384 2.7865 0.00000 385 2.8216 0.00000 386 2.9974 0.00000 387 3.0702 0.00000 388 3.3015 0.00000 389 3.3060 0.00000 390 3.3384 0.00000 391 3.3667 0.00000 392 3.7633 0.00000 393 3.8113 0.00000 394 3.9581 0.00000 395 3.9852 0.00000 396 4.0371 0.00000 397 4.0864 0.00000 398 4.1094 0.00000 399 4.2279 0.00000 400 4.2538 0.00000 401 4.8355 0.00000 402 5.0264 0.00000 403 5.0394 0.00000 404 5.1232 0.00000 405 5.2266 0.00000 406 5.2575 0.00000 407 5.2853 0.00000 408 5.3894 0.00000 409 5.4044 0.00000 410 5.4252 0.00000 411 5.4668 0.00000 412 5.5196 0.00000 413 5.6623 0.00000 414 5.7207 0.00000 415 5.7485 0.00000 416 5.8149 0.00000 417 5.8854 0.00000 418 5.9189 0.00000 419 5.9433 0.00000 420 5.9619 0.00000 421 5.9727 0.00000 422 5.9778 0.00000 423 5.9946 0.00000 424 6.0426 0.00000 425 6.0618 0.00000 426 6.0883 0.00000 427 6.2701 0.00000 428 6.2912 0.00000 429 6.3779 0.00000 430 6.4751 0.00000 431 6.5514 0.00000 432 6.6174 0.00000 433 6.6286 0.00000 434 6.6650 0.00000 435 6.7118 0.00000 436 6.7439 0.00000 437 6.7724 0.00000 438 6.8302 0.00000 439 6.8354 0.00000 440 6.8733 0.00000 441 6.9204 0.00000 442 6.9347 0.00000 443 6.9474 0.00000 444 6.9657 0.00000 445 7.0787 0.00000 446 7.1039 0.00000 447 7.2287 0.00000 448 7.3375 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2378 1.00000 2 -21.3813 1.00000 3 -20.8700 1.00000 4 -20.6414 1.00000 5 -10.5825 1.00000 6 -9.6152 1.00000 7 -9.5183 1.00000 8 -8.9099 1.00000 9 -8.6821 1.00000 10 -8.3012 1.00000 11 -8.2985 1.00000 12 -8.2256 1.00000 13 -7.5903 1.00000 14 -7.4129 1.00000 15 -7.4103 1.00000 16 -7.2826 1.00000 17 -7.1171 1.00000 18 -7.0782 1.00000 19 -7.0762 1.00000 20 -7.0666 1.00000 21 -7.0616 1.00000 22 -6.8973 1.00000 23 -6.8940 1.00000 24 -6.8389 1.00000 25 -6.7706 1.00000 26 -6.7375 1.00000 27 -6.7321 1.00000 28 -6.7001 1.00000 29 -6.6727 1.00000 30 -6.6715 1.00000 31 -6.5690 1.00000 32 -6.5607 1.00000 33 -6.5348 1.00000 34 -6.5220 1.00000 35 -6.4972 1.00000 36 -6.4558 1.00000 37 -6.4548 1.00000 38 -6.4375 1.00000 39 -6.3508 1.00000 40 -6.3381 1.00000 41 -6.3361 1.00000 42 -6.3106 1.00000 43 -6.3074 1.00000 44 -6.2025 1.00000 45 -6.1976 1.00000 46 -6.1833 1.00000 47 -6.1443 1.00000 48 -6.0947 1.00000 49 -6.0898 1.00000 50 -6.0309 1.00000 51 -6.0265 1.00000 52 -5.9985 1.00000 53 -5.9951 1.00000 54 -5.9752 1.00000 55 -5.9707 1.00000 56 -5.9638 1.00000 57 -5.9470 1.00000 58 -5.9409 1.00000 59 -5.9370 1.00000 60 -5.9256 1.00000 61 -5.9202 1.00000 62 -5.9139 1.00000 63 -5.9076 1.00000 64 -5.8387 1.00000 65 -5.8272 1.00000 66 -5.7770 1.00000 67 -5.7642 1.00000 68 -5.7536 1.00000 69 -5.6890 1.00000 70 -5.6719 1.00000 71 -5.6527 1.00000 72 -5.5901 1.00000 73 -5.5822 1.00000 74 -5.5699 1.00000 75 -5.5682 1.00000 76 -5.5087 1.00000 77 -5.5047 1.00000 78 -5.3931 1.00000 79 -5.3787 1.00000 80 -5.3042 1.00000 81 -5.2622 1.00000 82 -5.2268 1.00000 83 -5.2065 1.00000 84 -5.2000 1.00000 85 -5.1538 1.00000 86 -5.1472 1.00000 87 -5.1037 1.00000 88 -5.0531 1.00000 89 -5.0458 1.00000 90 -5.0298 1.00000 91 -5.0203 1.00000 92 -4.9843 1.00000 93 -4.9827 1.00000 94 -4.9564 1.00000 95 -4.9501 1.00000 96 -4.9110 1.00000 97 -4.8613 1.00000 98 -4.8566 1.00000 99 -4.8024 1.00000 100 -4.7968 1.00000 101 -4.7566 1.00000 102 -4.7556 1.00000 103 -4.7324 1.00000 104 -4.7219 1.00000 105 -4.7183 1.00000 106 -4.6822 1.00000 107 -4.6801 1.00000 108 -4.6047 1.00000 109 -4.6008 1.00000 110 -4.5720 1.00000 111 -4.5665 1.00000 112 -4.5391 1.00000 113 -4.5285 1.00000 114 -4.4866 1.00000 115 -4.4824 1.00000 116 -4.4515 1.00000 117 -4.3568 1.00000 118 -4.3455 1.00000 119 -4.3400 1.00000 120 -4.3104 1.00000 121 -4.2999 1.00000 122 -4.2503 1.00000 123 -4.2272 1.00000 124 -4.1809 1.00000 125 -4.1497 1.00000 126 -4.1410 1.00000 127 -4.1365 1.00000 128 -4.1060 1.00000 129 -4.1053 1.00000 130 -4.0771 1.00000 131 -4.0510 1.00000 132 -4.0323 1.00000 133 -4.0276 1.00000 134 -4.0151 1.00000 135 -4.0048 1.00000 136 -3.9805 1.00000 137 -3.9616 1.00000 138 -3.9510 1.00000 139 -3.9341 1.00000 140 -3.9201 1.00000 141 -3.9108 1.00000 142 -3.8943 1.00000 143 -3.8677 1.00000 144 -3.8442 1.00000 145 -3.8134 1.00000 146 -3.7547 1.00000 147 -3.7441 1.00000 148 -3.7336 1.00000 149 -3.7292 1.00000 150 -3.7194 1.00000 151 -3.7151 1.00000 152 -3.6966 1.00000 153 -3.6811 1.00000 154 -3.6477 1.00000 155 -3.6457 1.00000 156 -3.6245 1.00000 157 -3.6004 1.00000 158 -3.5948 1.00000 159 -3.5864 1.00000 160 -3.5825 1.00000 161 -3.5509 1.00000 162 -3.5234 1.00000 163 -3.5166 1.00000 164 -3.5098 1.00000 165 -3.5060 1.00000 166 -3.4920 1.00000 167 -3.4649 1.00000 168 -3.4552 1.00000 169 -3.4544 1.00000 170 -3.4205 1.00000 171 -3.4074 1.00000 172 -3.3955 1.00000 173 -3.3777 1.00000 174 -3.3620 1.00000 175 -3.3599 1.00000 176 -3.3442 1.00000 177 -3.3375 1.00000 178 -3.3289 1.00000 179 -3.3179 1.00000 180 -3.3118 1.00000 181 -3.2888 1.00000 182 -3.2546 1.00000 183 -3.2310 1.00000 184 -3.2251 1.00000 185 -3.2087 1.00000 186 -3.2018 1.00000 187 -3.1937 1.00000 188 -3.1808 1.00000 189 -3.1717 1.00000 190 -3.1645 1.00000 191 -3.1584 1.00000 192 -3.1511 1.00000 193 -3.1486 1.00000 194 -3.1341 1.00000 195 -3.1210 1.00000 196 -3.1120 1.00000 197 -3.0990 1.00000 198 -3.0639 1.00000 199 -3.0547 1.00000 200 -3.0484 1.00000 201 -2.9563 1.00000 202 -2.9427 1.00000 203 -2.9334 1.00000 204 -2.8729 1.00000 205 -2.8636 1.00000 206 -2.8529 1.00000 207 -2.8405 1.00000 208 -2.8268 1.00000 209 -2.7974 1.00000 210 -2.7415 1.00000 211 -2.7383 1.00000 212 -2.7303 1.00000 213 -2.7264 1.00000 214 -2.6843 1.00000 215 -2.5910 1.00000 216 -2.5757 1.00000 217 -2.5636 1.00000 218 -2.5561 1.00000 219 -2.5523 1.00000 220 -2.5137 1.00000 221 -2.4478 1.00000 222 -2.4088 1.00000 223 -2.4001 1.00000 224 -2.3970 1.00000 225 -2.3937 1.00000 226 -2.3869 1.00000 227 -2.3841 1.00000 228 -2.3794 1.00000 229 -2.3743 1.00000 230 -2.3573 1.00000 231 -2.3461 1.00000 232 -2.3352 1.00000 233 -2.3207 1.00000 234 -2.2932 1.00000 235 -2.2858 1.00000 236 -2.2708 1.00000 237 -2.2641 1.00000 238 -2.1963 1.00000 239 -2.1899 1.00000 240 -2.1770 1.00000 241 -2.1700 1.00000 242 -2.1316 1.00000 243 -2.1151 1.00000 244 -2.0810 1.00000 245 -2.0270 1.00000 246 -2.0108 1.00000 247 -1.9823 1.00000 248 -1.9732 1.00000 249 -1.9493 1.00000 250 -1.9278 1.00000 251 -1.9169 1.00000 252 -1.9090 1.00000 253 -1.8271 1.00000 254 -1.8164 1.00000 255 -1.7994 1.00000 256 -1.7917 1.00000 257 -1.7324 1.00000 258 -1.7290 1.00000 259 -1.6384 1.00000 260 -1.6228 1.00000 261 -1.6170 1.00000 262 -1.5991 1.00000 263 -1.5856 1.00000 264 -1.5768 1.00000 265 -1.5676 1.00000 266 -1.5347 1.00000 267 -1.5171 1.00000 268 -1.4500 1.00000 269 -1.4371 1.00000 270 -1.4128 1.00000 271 -1.4099 1.00000 272 -1.3981 1.00000 273 -1.3929 1.00000 274 -1.3604 1.00000 275 -1.3545 1.00000 276 -1.3308 1.00000 277 -1.3244 1.00000 278 -1.3220 1.00000 279 -1.3159 1.00000 280 -1.3093 1.00000 281 -1.2887 1.00000 282 -1.2795 1.00000 283 -1.2590 1.00000 284 -1.2528 1.00000 285 -1.2224 1.00000 286 -1.2043 1.00000 287 -1.1969 1.00000 288 -1.1690 1.00000 289 -1.1622 1.00000 290 -1.1255 1.00000 291 -1.1189 1.00000 292 -1.0717 1.00000 293 -1.0616 1.00000 294 -1.0595 1.00000 295 -1.0484 1.00000 296 -1.0415 1.00000 297 -1.0230 1.00000 298 -0.8981 1.00000 299 -0.8908 1.00000 300 -0.8531 1.00000 301 -0.8429 1.00000 302 -0.8340 1.00000 303 -0.8229 1.00000 304 -0.7893 1.00000 305 -0.7827 1.00000 306 -0.7738 1.00000 307 -0.7289 1.00000 308 -0.7179 1.00000 309 -0.7002 1.00000 310 -0.6599 1.00000 311 -0.6550 1.00000 312 -0.6457 1.00000 313 -0.6325 1.00000 314 -0.6015 1.00000 315 -0.5888 1.00000 316 -0.5843 1.00000 317 -0.5444 1.00000 318 -0.5303 1.00000 319 -0.5280 1.00000 320 -0.5138 1.00000 321 -0.4741 1.00000 322 -0.4665 1.00000 323 -0.4386 1.00000 324 -0.4330 1.00000 325 -0.4104 1.00000 326 -0.4093 1.00000 327 -0.4003 1.00000 328 -0.3921 1.00001 329 -0.3858 1.00002 330 -0.3574 1.00046 331 -0.3490 1.00102 332 -0.3458 1.00135 333 -0.3417 1.00192 334 -0.3317 1.00426 335 -0.3230 1.00779 336 -0.3121 1.01480 337 -0.2327 0.66746 338 -0.2164 0.39575 339 -0.2095 0.28683 340 -0.2050 0.22143 341 -0.1616 -0.03545 342 -0.1546 -0.03313 343 -0.1475 -0.02757 344 -0.1421 -0.02267 345 -0.1381 -0.01898 346 -0.1241 -0.00882 347 -0.1070 -0.00258 348 -0.1054 -0.00226 349 0.0238 -0.00000 350 0.0449 -0.00000 351 0.0526 -0.00000 352 0.0822 -0.00000 353 0.0879 -0.00000 354 0.1122 -0.00000 355 0.1178 -0.00000 356 0.1269 -0.00000 357 0.3211 -0.00000 358 0.4327 -0.00000 359 0.4508 -0.00000 360 0.4549 -0.00000 361 0.5668 -0.00000 362 0.5865 -0.00000 363 0.6352 -0.00000 364 0.6450 -0.00000 365 0.7026 -0.00000 366 1.2563 0.00000 367 1.3013 0.00000 368 1.3904 0.00000 369 1.3935 0.00000 370 1.4975 0.00000 371 1.5693 0.00000 372 1.6743 0.00000 373 1.7057 0.00000 374 1.7579 0.00000 375 1.7598 0.00000 376 1.8938 0.00000 377 1.9328 0.00000 378 2.0847 0.00000 379 2.0968 0.00000 380 2.2667 0.00000 381 2.2783 0.00000 382 2.7384 0.00000 383 2.7632 0.00000 384 2.7790 0.00000 385 2.8170 0.00000 386 2.9897 0.00000 387 3.0683 0.00000 388 3.3043 0.00000 389 3.3055 0.00000 390 3.3302 0.00000 391 3.3685 0.00000 392 3.7795 0.00000 393 3.7943 0.00000 394 3.9583 0.00000 395 3.9855 0.00000 396 4.0401 0.00000 397 4.0876 0.00000 398 4.1061 0.00000 399 4.2395 0.00000 400 4.2521 0.00000 401 4.8279 0.00000 402 5.0301 0.00000 403 5.0406 0.00000 404 5.0987 0.00000 405 5.2237 0.00000 406 5.2593 0.00000 407 5.3182 0.00000 408 5.3857 0.00000 409 5.4067 0.00000 410 5.4473 0.00000 411 5.4746 0.00000 412 5.5307 0.00000 413 5.6657 0.00000 414 5.7185 0.00000 415 5.7501 0.00000 416 5.8077 0.00000 417 5.8718 0.00000 418 5.9178 0.00000 419 5.9395 0.00000 420 5.9697 0.00000 421 5.9738 0.00000 422 5.9800 0.00000 423 5.9915 0.00000 424 6.0356 0.00000 425 6.0658 0.00000 426 6.0857 0.00000 427 6.1728 0.00000 428 6.3133 0.00000 429 6.3821 0.00000 430 6.4853 0.00000 431 6.5704 0.00000 432 6.6068 0.00000 433 6.6407 0.00000 434 6.6785 0.00000 435 6.7260 0.00000 436 6.7523 0.00000 437 6.7710 0.00000 438 6.8016 0.00000 439 6.8533 0.00000 440 6.8710 0.00000 441 6.9308 0.00000 442 6.9609 0.00000 443 6.9728 0.00000 444 7.0233 0.00000 445 7.0800 0.00000 446 7.1436 0.00000 447 7.2210 0.00000 448 7.2410 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2378 1.00000 2 -21.3813 1.00000 3 -20.8699 1.00000 4 -20.6414 1.00000 5 -10.5825 1.00000 6 -9.6156 1.00000 7 -9.5182 1.00000 8 -8.9107 1.00000 9 -8.6810 1.00000 10 -8.3014 1.00000 11 -8.2987 1.00000 12 -8.2252 1.00000 13 -7.5899 1.00000 14 -7.4117 1.00000 15 -7.4090 1.00000 16 -7.2864 1.00000 17 -7.1162 1.00000 18 -7.0796 1.00000 19 -7.0759 1.00000 20 -7.0704 1.00000 21 -7.0598 1.00000 22 -6.8963 1.00000 23 -6.8928 1.00000 24 -6.8392 1.00000 25 -6.7764 1.00000 26 -6.7380 1.00000 27 -6.7335 1.00000 28 -6.6915 1.00000 29 -6.6722 1.00000 30 -6.6700 1.00000 31 -6.5706 1.00000 32 -6.5662 1.00000 33 -6.5303 1.00000 34 -6.5221 1.00000 35 -6.4981 1.00000 36 -6.4587 1.00000 37 -6.4557 1.00000 38 -6.4371 1.00000 39 -6.3472 1.00000 40 -6.3422 1.00000 41 -6.3342 1.00000 42 -6.3113 1.00000 43 -6.3040 1.00000 44 -6.2042 1.00000 45 -6.1983 1.00000 46 -6.1785 1.00000 47 -6.1341 1.00000 48 -6.1053 1.00000 49 -6.0852 1.00000 50 -6.0291 1.00000 51 -6.0230 1.00000 52 -6.0050 1.00000 53 -5.9941 1.00000 54 -5.9812 1.00000 55 -5.9705 1.00000 56 -5.9515 1.00000 57 -5.9432 1.00000 58 -5.9376 1.00000 59 -5.9326 1.00000 60 -5.9304 1.00000 61 -5.9195 1.00000 62 -5.9138 1.00000 63 -5.9108 1.00000 64 -5.8528 1.00000 65 -5.8333 1.00000 66 -5.7714 1.00000 67 -5.7651 1.00000 68 -5.7469 1.00000 69 -5.6931 1.00000 70 -5.6677 1.00000 71 -5.6619 1.00000 72 -5.5897 1.00000 73 -5.5827 1.00000 74 -5.5713 1.00000 75 -5.5615 1.00000 76 -5.5095 1.00000 77 -5.5056 1.00000 78 -5.3924 1.00000 79 -5.3770 1.00000 80 -5.3045 1.00000 81 -5.2613 1.00000 82 -5.2340 1.00000 83 -5.2076 1.00000 84 -5.1864 1.00000 85 -5.1500 1.00000 86 -5.1478 1.00000 87 -5.1133 1.00000 88 -5.0525 1.00000 89 -5.0417 1.00000 90 -5.0359 1.00000 91 -5.0135 1.00000 92 -4.9906 1.00000 93 -4.9781 1.00000 94 -4.9553 1.00000 95 -4.9499 1.00000 96 -4.9212 1.00000 97 -4.8644 1.00000 98 -4.8542 1.00000 99 -4.8053 1.00000 100 -4.7905 1.00000 101 -4.7566 1.00000 102 -4.7497 1.00000 103 -4.7342 1.00000 104 -4.7219 1.00000 105 -4.7134 1.00000 106 -4.6857 1.00000 107 -4.6799 1.00000 108 -4.6075 1.00000 109 -4.5965 1.00000 110 -4.5742 1.00000 111 -4.5699 1.00000 112 -4.5401 1.00000 113 -4.5225 1.00000 114 -4.4881 1.00000 115 -4.4829 1.00000 116 -4.4520 1.00000 117 -4.3547 1.00000 118 -4.3487 1.00000 119 -4.3438 1.00000 120 -4.3094 1.00000 121 -4.2981 1.00000 122 -4.2597 1.00000 123 -4.2274 1.00000 124 -4.1792 1.00000 125 -4.1492 1.00000 126 -4.1394 1.00000 127 -4.1284 1.00000 128 -4.1129 1.00000 129 -4.1006 1.00000 130 -4.0721 1.00000 131 -4.0438 1.00000 132 -4.0351 1.00000 133 -4.0301 1.00000 134 -4.0074 1.00000 135 -4.0022 1.00000 136 -3.9717 1.00000 137 -3.9579 1.00000 138 -3.9519 1.00000 139 -3.9433 1.00000 140 -3.9270 1.00000 141 -3.9142 1.00000 142 -3.9030 1.00000 143 -3.8702 1.00000 144 -3.8561 1.00000 145 -3.8187 1.00000 146 -3.7543 1.00000 147 -3.7356 1.00000 148 -3.7281 1.00000 149 -3.7246 1.00000 150 -3.7209 1.00000 151 -3.7136 1.00000 152 -3.6922 1.00000 153 -3.6707 1.00000 154 -3.6484 1.00000 155 -3.6438 1.00000 156 -3.6212 1.00000 157 -3.6066 1.00000 158 -3.6029 1.00000 159 -3.5854 1.00000 160 -3.5763 1.00000 161 -3.5516 1.00000 162 -3.5332 1.00000 163 -3.5258 1.00000 164 -3.5173 1.00000 165 -3.5104 1.00000 166 -3.5003 1.00000 167 -3.4723 1.00000 168 -3.4673 1.00000 169 -3.4521 1.00000 170 -3.4187 1.00000 171 -3.3968 1.00000 172 -3.3954 1.00000 173 -3.3833 1.00000 174 -3.3707 1.00000 175 -3.3672 1.00000 176 -3.3484 1.00000 177 -3.3450 1.00000 178 -3.3276 1.00000 179 -3.3257 1.00000 180 -3.3105 1.00000 181 -3.2847 1.00000 182 -3.2483 1.00000 183 -3.2358 1.00000 184 -3.2286 1.00000 185 -3.2086 1.00000 186 -3.2017 1.00000 187 -3.1929 1.00000 188 -3.1851 1.00000 189 -3.1635 1.00000 190 -3.1574 1.00000 191 -3.1500 1.00000 192 -3.1430 1.00000 193 -3.1342 1.00000 194 -3.1304 1.00000 195 -3.1235 1.00000 196 -3.1113 1.00000 197 -3.0925 1.00000 198 -3.0658 1.00000 199 -3.0509 1.00000 200 -3.0142 1.00000 201 -2.9622 1.00000 202 -2.9523 1.00000 203 -2.9257 1.00000 204 -2.8696 1.00000 205 -2.8587 1.00000 206 -2.8502 1.00000 207 -2.8453 1.00000 208 -2.8357 1.00000 209 -2.7927 1.00000 210 -2.7476 1.00000 211 -2.7406 1.00000 212 -2.7325 1.00000 213 -2.7244 1.00000 214 -2.6964 1.00000 215 -2.5838 1.00000 216 -2.5744 1.00000 217 -2.5663 1.00000 218 -2.5578 1.00000 219 -2.5430 1.00000 220 -2.5209 1.00000 221 -2.4503 1.00000 222 -2.4106 1.00000 223 -2.4053 1.00000 224 -2.3995 1.00000 225 -2.3969 1.00000 226 -2.3859 1.00000 227 -2.3813 1.00000 228 -2.3750 1.00000 229 -2.3709 1.00000 230 -2.3620 1.00000 231 -2.3443 1.00000 232 -2.3326 1.00000 233 -2.3254 1.00000 234 -2.2898 1.00000 235 -2.2814 1.00000 236 -2.2689 1.00000 237 -2.2650 1.00000 238 -2.2025 1.00000 239 -2.1947 1.00000 240 -2.1638 1.00000 241 -2.1614 1.00000 242 -2.1318 1.00000 243 -2.1108 1.00000 244 -2.0990 1.00000 245 -2.0292 1.00000 246 -2.0128 1.00000 247 -1.9781 1.00000 248 -1.9733 1.00000 249 -1.9396 1.00000 250 -1.9289 1.00000 251 -1.9222 1.00000 252 -1.9112 1.00000 253 -1.8280 1.00000 254 -1.8143 1.00000 255 -1.7940 1.00000 256 -1.7916 1.00000 257 -1.7311 1.00000 258 -1.7270 1.00000 259 -1.6354 1.00000 260 -1.6242 1.00000 261 -1.6195 1.00000 262 -1.5948 1.00000 263 -1.5921 1.00000 264 -1.5763 1.00000 265 -1.5667 1.00000 266 -1.5362 1.00000 267 -1.5160 1.00000 268 -1.4470 1.00000 269 -1.4290 1.00000 270 -1.4186 1.00000 271 -1.4115 1.00000 272 -1.4068 1.00000 273 -1.3948 1.00000 274 -1.3556 1.00000 275 -1.3543 1.00000 276 -1.3351 1.00000 277 -1.3246 1.00000 278 -1.3216 1.00000 279 -1.3107 1.00000 280 -1.3082 1.00000 281 -1.2838 1.00000 282 -1.2815 1.00000 283 -1.2645 1.00000 284 -1.2502 1.00000 285 -1.2221 1.00000 286 -1.2102 1.00000 287 -1.1948 1.00000 288 -1.1709 1.00000 289 -1.1556 1.00000 290 -1.1237 1.00000 291 -1.1208 1.00000 292 -1.0688 1.00000 293 -1.0608 1.00000 294 -1.0595 1.00000 295 -1.0506 1.00000 296 -1.0410 1.00000 297 -1.0273 1.00000 298 -0.8941 1.00000 299 -0.8880 1.00000 300 -0.8699 1.00000 301 -0.8461 1.00000 302 -0.8358 1.00000 303 -0.8268 1.00000 304 -0.7905 1.00000 305 -0.7826 1.00000 306 -0.7708 1.00000 307 -0.7323 1.00000 308 -0.7188 1.00000 309 -0.6941 1.00000 310 -0.6615 1.00000 311 -0.6527 1.00000 312 -0.6509 1.00000 313 -0.6322 1.00000 314 -0.6021 1.00000 315 -0.5876 1.00000 316 -0.5865 1.00000 317 -0.5424 1.00000 318 -0.5312 1.00000 319 -0.5271 1.00000 320 -0.5163 1.00000 321 -0.4777 1.00000 322 -0.4677 1.00000 323 -0.4349 1.00000 324 -0.4318 1.00000 325 -0.4133 1.00000 326 -0.4099 1.00000 327 -0.3990 1.00000 328 -0.3950 1.00001 329 -0.3897 1.00001 330 -0.3563 1.00051 331 -0.3490 1.00102 332 -0.3432 1.00170 333 -0.3405 1.00213 334 -0.3314 1.00435 335 -0.3131 1.01399 336 -0.3120 1.01484 337 -0.2285 0.59887 338 -0.2116 0.31871 339 -0.2081 0.26547 340 -0.1991 0.14745 341 -0.1556 -0.03372 342 -0.1477 -0.02779 343 -0.1426 -0.02311 344 -0.1387 -0.01958 345 -0.1364 -0.01750 346 -0.1301 -0.01262 347 -0.1068 -0.00255 348 -0.1046 -0.00212 349 0.0373 -0.00000 350 0.0450 -0.00000 351 0.0528 -0.00000 352 0.0740 -0.00000 353 0.0744 -0.00000 354 0.1106 -0.00000 355 0.1150 -0.00000 356 0.1273 -0.00000 357 0.3191 -0.00000 358 0.4368 -0.00000 359 0.4515 -0.00000 360 0.4524 -0.00000 361 0.5651 -0.00000 362 0.5815 -0.00000 363 0.6362 -0.00000 364 0.6397 -0.00000 365 0.7020 -0.00000 366 1.2570 0.00000 367 1.2952 0.00000 368 1.3902 0.00000 369 1.3976 0.00000 370 1.4888 0.00000 371 1.5711 0.00000 372 1.6806 0.00000 373 1.6986 0.00000 374 1.7575 0.00000 375 1.7595 0.00000 376 1.8945 0.00000 377 1.9478 0.00000 378 2.0849 0.00000 379 2.0905 0.00000 380 2.2673 0.00000 381 2.2757 0.00000 382 2.7448 0.00000 383 2.7652 0.00000 384 2.7912 0.00000 385 2.8038 0.00000 386 2.9829 0.00000 387 3.0647 0.00000 388 3.3026 0.00000 389 3.3084 0.00000 390 3.3362 0.00000 391 3.3654 0.00000 392 3.7799 0.00000 393 3.7969 0.00000 394 3.9467 0.00000 395 4.0048 0.00000 396 4.0298 0.00000 397 4.0823 0.00000 398 4.0992 0.00000 399 4.2361 0.00000 400 4.2553 0.00000 401 4.8343 0.00000 402 5.0098 0.00000 403 5.0412 0.00000 404 5.0889 0.00000 405 5.2372 0.00000 406 5.2539 0.00000 407 5.3302 0.00000 408 5.3897 0.00000 409 5.4203 0.00000 410 5.4390 0.00000 411 5.4671 0.00000 412 5.5205 0.00000 413 5.6783 0.00000 414 5.7341 0.00000 415 5.7436 0.00000 416 5.8294 0.00000 417 5.8893 0.00000 418 5.9219 0.00000 419 5.9441 0.00000 420 5.9638 0.00000 421 5.9748 0.00000 422 5.9852 0.00000 423 6.0004 0.00000 424 6.0164 0.00000 425 6.0526 0.00000 426 6.0834 0.00000 427 6.1606 0.00000 428 6.2840 0.00000 429 6.3849 0.00000 430 6.4736 0.00000 431 6.5457 0.00000 432 6.6011 0.00000 433 6.6524 0.00000 434 6.6895 0.00000 435 6.7073 0.00000 436 6.7577 0.00000 437 6.7784 0.00000 438 6.7883 0.00000 439 6.8233 0.00000 440 6.8553 0.00000 441 6.9164 0.00000 442 6.9586 0.00000 443 6.9922 0.00000 444 7.0317 0.00000 445 7.0876 0.00000 446 7.1484 0.00000 447 7.2276 0.00000 448 7.3289 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2378 1.00000 2 -21.3813 1.00000 3 -20.8700 1.00000 4 -20.6415 1.00000 5 -10.5825 1.00000 6 -9.5490 1.00000 7 -9.1320 1.00000 8 -9.1230 1.00000 9 -9.1153 1.00000 10 -8.6811 1.00000 11 -7.7863 1.00000 12 -7.7817 1.00000 13 -7.7754 1.00000 14 -7.4321 1.00000 15 -7.4282 1.00000 16 -7.4245 1.00000 17 -6.9756 1.00000 18 -6.9652 1.00000 19 -6.9613 1.00000 20 -6.9457 1.00000 21 -6.9426 1.00000 22 -6.9388 1.00000 23 -6.8019 1.00000 24 -6.6824 1.00000 25 -6.6702 1.00000 26 -6.6571 1.00000 27 -6.6469 1.00000 28 -6.6436 1.00000 29 -6.6306 1.00000 30 -6.5979 1.00000 31 -6.5956 1.00000 32 -6.5921 1.00000 33 -6.5864 1.00000 34 -6.5832 1.00000 35 -6.5793 1.00000 36 -6.5247 1.00000 37 -6.5020 1.00000 38 -6.4591 1.00000 39 -6.4521 1.00000 40 -6.4468 1.00000 41 -6.4409 1.00000 42 -6.4334 1.00000 43 -6.4286 1.00000 44 -6.3964 1.00000 45 -6.3875 1.00000 46 -6.3844 1.00000 47 -6.1500 1.00000 48 -6.1477 1.00000 49 -6.1445 1.00000 50 -6.1428 1.00000 51 -6.1408 1.00000 52 -6.1392 1.00000 53 -6.0284 1.00000 54 -6.0188 1.00000 55 -6.0103 1.00000 56 -5.9804 1.00000 57 -5.9607 1.00000 58 -5.9456 1.00000 59 -5.9423 1.00000 60 -5.9383 1.00000 61 -5.9320 1.00000 62 -5.7950 1.00000 63 -5.6714 1.00000 64 -5.6677 1.00000 65 -5.6574 1.00000 66 -5.6411 1.00000 67 -5.6404 1.00000 68 -5.6340 1.00000 69 -5.6331 1.00000 70 -5.6293 1.00000 71 -5.6208 1.00000 72 -5.6011 1.00000 73 -5.5991 1.00000 74 -5.5943 1.00000 75 -5.5129 1.00000 76 -5.5087 1.00000 77 -5.4998 1.00000 78 -5.4956 1.00000 79 -5.4939 1.00000 80 -5.4907 1.00000 81 -5.3888 1.00000 82 -5.3702 1.00000 83 -5.3624 1.00000 84 -5.2428 1.00000 85 -5.1617 1.00000 86 -5.1566 1.00000 87 -5.1368 1.00000 88 -5.0380 1.00000 89 -5.0305 1.00000 90 -5.0276 1.00000 91 -5.0183 1.00000 92 -5.0150 1.00000 93 -5.0069 1.00000 94 -4.9981 1.00000 95 -4.9927 1.00000 96 -4.9909 1.00000 97 -4.9844 1.00000 98 -4.9515 1.00000 99 -4.8787 1.00000 100 -4.8751 1.00000 101 -4.8717 1.00000 102 -4.7699 1.00000 103 -4.6934 1.00000 104 -4.6840 1.00000 105 -4.6763 1.00000 106 -4.6733 1.00000 107 -4.6669 1.00000 108 -4.6639 1.00000 109 -4.6509 1.00000 110 -4.5346 1.00000 111 -4.5294 1.00000 112 -4.5254 1.00000 113 -4.4233 1.00000 114 -4.4186 1.00000 115 -4.4068 1.00000 116 -4.3305 1.00000 117 -4.3226 1.00000 118 -4.3097 1.00000 119 -4.3009 1.00000 120 -4.2965 1.00000 121 -4.2879 1.00000 122 -4.2809 1.00000 123 -4.2779 1.00000 124 -4.2741 1.00000 125 -4.2725 1.00000 126 -4.2655 1.00000 127 -4.2592 1.00000 128 -4.1311 1.00000 129 -4.0085 1.00000 130 -4.0052 1.00000 131 -3.9928 1.00000 132 -3.9815 1.00000 133 -3.9736 1.00000 134 -3.9656 1.00000 135 -3.9616 1.00000 136 -3.9546 1.00000 137 -3.9127 1.00000 138 -3.9074 1.00000 139 -3.8803 1.00000 140 -3.8404 1.00000 141 -3.8326 1.00000 142 -3.8260 1.00000 143 -3.8172 1.00000 144 -3.8122 1.00000 145 -3.7961 1.00000 146 -3.7679 1.00000 147 -3.7447 1.00000 148 -3.7348 1.00000 149 -3.7212 1.00000 150 -3.7192 1.00000 151 -3.7129 1.00000 152 -3.7049 1.00000 153 -3.6994 1.00000 154 -3.6773 1.00000 155 -3.6711 1.00000 156 -3.6591 1.00000 157 -3.6576 1.00000 158 -3.6412 1.00000 159 -3.6323 1.00000 160 -3.6205 1.00000 161 -3.5911 1.00000 162 -3.5855 1.00000 163 -3.5668 1.00000 164 -3.5367 1.00000 165 -3.5124 1.00000 166 -3.5067 1.00000 167 -3.4802 1.00000 168 -3.4628 1.00000 169 -3.4499 1.00000 170 -3.4455 1.00000 171 -3.4398 1.00000 172 -3.4287 1.00000 173 -3.4224 1.00000 174 -3.4192 1.00000 175 -3.4154 1.00000 176 -3.4047 1.00000 177 -3.3769 1.00000 178 -3.3705 1.00000 179 -3.3659 1.00000 180 -3.3555 1.00000 181 -3.3395 1.00000 182 -3.3230 1.00000 183 -3.3131 1.00000 184 -3.2891 1.00000 185 -3.2818 1.00000 186 -3.2666 1.00000 187 -3.2497 1.00000 188 -3.2447 1.00000 189 -3.2126 1.00000 190 -3.1813 1.00000 191 -3.1568 1.00000 192 -3.1119 1.00000 193 -3.1051 1.00000 194 -3.0967 1.00000 195 -3.0908 1.00000 196 -3.0829 1.00000 197 -3.0495 1.00000 198 -3.0029 1.00000 199 -2.9934 1.00000 200 -2.9852 1.00000 201 -2.9730 1.00000 202 -2.9563 1.00000 203 -2.9314 1.00000 204 -2.9124 1.00000 205 -2.8926 1.00000 206 -2.8421 1.00000 207 -2.8369 1.00000 208 -2.8078 1.00000 209 -2.7984 1.00000 210 -2.7131 1.00000 211 -2.6971 1.00000 212 -2.6790 1.00000 213 -2.4696 1.00000 214 -2.4392 1.00000 215 -2.4364 1.00000 216 -2.4134 1.00000 217 -2.3679 1.00000 218 -2.3559 1.00000 219 -2.3474 1.00000 220 -2.3458 1.00000 221 -2.3422 1.00000 222 -2.3372 1.00000 223 -2.3152 1.00000 224 -2.3024 1.00000 225 -2.2987 1.00000 226 -2.2616 1.00000 227 -2.2493 1.00000 228 -2.2418 1.00000 229 -2.2358 1.00000 230 -2.2113 1.00000 231 -2.2044 1.00000 232 -2.1941 1.00000 233 -2.1896 1.00000 234 -2.1817 1.00000 235 -2.1776 1.00000 236 -2.1591 1.00000 237 -2.1503 1.00000 238 -2.1408 1.00000 239 -2.0812 1.00000 240 -2.0714 1.00000 241 -2.0645 1.00000 242 -2.0576 1.00000 243 -2.0483 1.00000 244 -2.0474 1.00000 245 -2.0338 1.00000 246 -2.0068 1.00000 247 -1.9591 1.00000 248 -1.9318 1.00000 249 -1.9243 1.00000 250 -1.9193 1.00000 251 -1.9108 1.00000 252 -1.8959 1.00000 253 -1.8899 1.00000 254 -1.8874 1.00000 255 -1.8767 1.00000 256 -1.8650 1.00000 257 -1.8519 1.00000 258 -1.8324 1.00000 259 -1.8265 1.00000 260 -1.8232 1.00000 261 -1.7991 1.00000 262 -1.6006 1.00000 263 -1.5710 1.00000 264 -1.5240 1.00000 265 -1.4881 1.00000 266 -1.4750 1.00000 267 -1.4644 1.00000 268 -1.4270 1.00000 269 -1.4249 1.00000 270 -1.4151 1.00000 271 -1.4145 1.00000 272 -1.4008 1.00000 273 -1.3932 1.00000 274 -1.3146 1.00000 275 -1.3073 1.00000 276 -1.2975 1.00000 277 -1.2181 1.00000 278 -1.2075 1.00000 279 -1.2021 1.00000 280 -1.1990 1.00000 281 -1.1960 1.00000 282 -1.1919 1.00000 283 -1.1868 1.00000 284 -1.1654 1.00000 285 -1.1447 1.00000 286 -1.0873 1.00000 287 -1.0700 1.00000 288 -1.0514 1.00000 289 -1.0499 1.00000 290 -1.0489 1.00000 291 -1.0431 1.00000 292 -1.0365 1.00000 293 -1.0296 1.00000 294 -1.0253 1.00000 295 -1.0196 1.00000 296 -1.0123 1.00000 297 -1.0067 1.00000 298 -0.9966 1.00000 299 -0.9944 1.00000 300 -0.9879 1.00000 301 -0.9369 1.00000 302 -0.9137 1.00000 303 -0.8854 1.00000 304 -0.8396 1.00000 305 -0.7557 1.00000 306 -0.7463 1.00000 307 -0.7418 1.00000 308 -0.7370 1.00000 309 -0.7303 1.00000 310 -0.7213 1.00000 311 -0.6368 1.00000 312 -0.6296 1.00000 313 -0.6260 1.00000 314 -0.5596 1.00000 315 -0.5565 1.00000 316 -0.5523 1.00000 317 -0.5497 1.00000 318 -0.5414 1.00000 319 -0.5327 1.00000 320 -0.5205 1.00000 321 -0.5145 1.00000 322 -0.5072 1.00000 323 -0.4676 1.00000 324 -0.4535 1.00000 325 -0.4495 1.00000 326 -0.4461 1.00000 327 -0.4425 1.00000 328 -0.4404 1.00000 329 -0.4127 1.00000 330 -0.4068 1.00000 331 -0.4025 1.00000 332 -0.3975 1.00000 333 -0.3919 1.00001 334 -0.3906 1.00001 335 -0.3849 1.00002 336 -0.3819 1.00003 337 -0.3737 1.00008 338 -0.3715 1.00010 339 -0.3590 1.00039 340 -0.3537 1.00066 341 -0.3491 1.00101 342 -0.3210 1.00883 343 -0.2948 1.03007 344 -0.1152 -0.00481 345 -0.1081 -0.00282 346 -0.1041 -0.00203 347 -0.1012 -0.00160 348 -0.0943 -0.00086 349 -0.0887 -0.00051 350 -0.0574 -0.00002 351 -0.0521 -0.00001 352 -0.0440 -0.00000 353 0.2207 -0.00000 354 0.2260 -0.00000 355 0.2346 -0.00000 356 0.2413 -0.00000 357 0.2446 -0.00000 358 0.2485 -0.00000 359 0.4539 -0.00000 360 0.4569 -0.00000 361 0.4660 -0.00000 362 0.4705 -0.00000 363 0.4740 -0.00000 364 0.4775 -0.00000 365 0.5824 -0.00000 366 0.6121 -0.00000 367 0.6227 -0.00000 368 1.0018 -0.00000 369 1.0236 -0.00000 370 1.0988 -0.00000 371 1.2734 0.00000 372 1.4934 0.00000 373 1.5126 0.00000 374 1.5158 0.00000 375 1.5293 0.00000 376 1.5767 0.00000 377 1.6149 0.00000 378 2.5482 0.00000 379 2.5753 0.00000 380 2.6160 0.00000 381 2.6856 0.00000 382 2.7234 0.00000 383 2.7745 0.00000 384 3.0747 0.00000 385 3.0779 0.00000 386 3.0857 0.00000 387 3.5438 0.00000 388 3.5560 0.00000 389 3.5615 0.00000 390 3.7316 0.00000 391 3.7869 0.00000 392 3.8070 0.00000 393 3.8148 0.00000 394 3.8544 0.00000 395 3.8795 0.00000 396 4.0142 0.00000 397 4.0265 0.00000 398 4.0525 0.00000 399 4.4233 0.00000 400 4.4330 0.00000 401 4.4500 0.00000 402 4.6759 0.00000 403 4.7226 0.00000 404 4.7325 0.00000 405 4.8817 0.00000 406 5.0576 0.00000 407 5.2488 0.00000 408 5.3079 0.00000 409 5.3626 0.00000 410 5.3851 0.00000 411 5.4781 0.00000 412 5.6535 0.00000 413 5.7015 0.00000 414 5.7404 0.00000 415 5.7653 0.00000 416 5.8514 0.00000 417 5.8777 0.00000 418 5.8833 0.00000 419 5.9560 0.00000 420 5.9949 0.00000 421 6.0242 0.00000 422 6.0524 0.00000 423 6.1215 0.00000 424 6.2177 0.00000 425 6.2727 0.00000 426 6.3704 0.00000 427 6.3893 0.00000 428 6.4242 0.00000 429 6.4409 0.00000 430 6.4624 0.00000 431 6.4881 0.00000 432 6.5036 0.00000 433 6.5546 0.00000 434 6.6071 0.00000 435 6.6266 0.00000 436 6.6459 0.00000 437 6.7521 0.00000 438 6.8617 0.00000 439 6.9194 0.00000 440 6.9438 0.00000 441 6.9965 0.00000 442 7.0274 0.00000 443 7.2518 0.00000 444 7.3409 0.00000 445 7.3642 0.00000 446 7.3985 0.00000 447 7.4717 0.00000 448 7.5202 0.00000 Fermi energy: -0.2225696372 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2379 1.00000 2 -21.3814 1.00000 3 -20.8700 1.00000 4 -20.6414 1.00000 5 -10.5826 1.00000 6 -9.8412 1.00000 7 -9.5351 1.00000 8 -8.6819 1.00000 9 -8.4642 1.00000 10 -8.0029 1.00000 11 -8.0005 1.00000 12 -7.9977 1.00000 13 -7.9917 1.00000 14 -7.9896 1.00000 15 -7.9856 1.00000 16 -7.3565 1.00000 17 -7.3069 1.00000 18 -7.0693 1.00000 19 -7.0673 1.00000 20 -7.0627 1.00000 21 -6.9276 1.00000 22 -6.9246 1.00000 23 -6.9214 1.00000 24 -6.9199 1.00000 25 -6.9130 1.00000 26 -6.9097 1.00000 27 -6.8977 1.00000 28 -6.8965 1.00000 29 -6.8935 1.00000 30 -6.7491 1.00000 31 -6.5256 1.00000 32 -6.5010 1.00000 33 -6.4638 1.00000 34 -6.4608 1.00000 35 -6.4602 1.00000 36 -6.1824 1.00000 37 -6.1765 1.00000 38 -6.1710 1.00000 39 -6.1652 1.00000 40 -6.1519 1.00000 41 -6.1495 1.00000 42 -6.1490 1.00000 43 -6.1481 1.00000 44 -6.1467 1.00000 45 -6.1439 1.00000 46 -6.1410 1.00000 47 -6.1399 1.00000 48 -6.1380 1.00000 49 -6.1332 1.00000 50 -6.1320 1.00000 51 -6.0580 1.00000 52 -6.0485 1.00000 53 -6.0442 1.00000 54 -6.0033 1.00000 55 -5.9947 1.00000 56 -5.9932 1.00000 57 -5.9923 1.00000 58 -5.9883 1.00000 59 -5.9843 1.00000 60 -5.8569 1.00000 61 -5.8125 1.00000 62 -5.7936 1.00000 63 -5.7882 1.00000 64 -5.7873 1.00000 65 -5.7805 1.00000 66 -5.7246 1.00000 67 -5.6815 1.00000 68 -5.6711 1.00000 69 -5.6660 1.00000 70 -5.6658 1.00000 71 -5.6611 1.00000 72 -5.6566 1.00000 73 -5.3538 1.00000 74 -5.3226 1.00000 75 -5.3221 1.00000 76 -5.3177 1.00000 77 -5.3162 1.00000 78 -5.3120 1.00000 79 -5.2703 1.00000 80 -5.2258 1.00000 81 -5.2225 1.00000 82 -5.1802 1.00000 83 -5.1698 1.00000 84 -5.1684 1.00000 85 -5.1555 1.00000 86 -5.1519 1.00000 87 -5.1482 1.00000 88 -5.1319 1.00000 89 -5.1207 1.00000 90 -5.1164 1.00000 91 -5.1138 1.00000 92 -5.1075 1.00000 93 -5.1068 1.00000 94 -5.0703 1.00000 95 -4.7328 1.00000 96 -4.7208 1.00000 97 -4.7080 1.00000 98 -4.7038 1.00000 99 -4.6993 1.00000 100 -4.6937 1.00000 101 -4.6655 1.00000 102 -4.6600 1.00000 103 -4.6528 1.00000 104 -4.6506 1.00000 105 -4.6468 1.00000 106 -4.6445 1.00000 107 -4.6424 1.00000 108 -4.6394 1.00000 109 -4.6381 1.00000 110 -4.6358 1.00000 111 -4.6264 1.00000 112 -4.6102 1.00000 113 -4.5252 1.00000 114 -4.5147 1.00000 115 -4.5124 1.00000 116 -4.5089 1.00000 117 -4.5067 1.00000 118 -4.5055 1.00000 119 -4.3060 1.00000 120 -4.2514 1.00000 121 -4.2289 1.00000 122 -4.2212 1.00000 123 -4.2199 1.00000 124 -4.2053 1.00000 125 -4.2021 1.00000 126 -4.1977 1.00000 127 -4.1931 1.00000 128 -4.1285 1.00000 129 -4.1238 1.00000 130 -4.1194 1.00000 131 -4.0922 1.00000 132 -4.0779 1.00000 133 -4.0724 1.00000 134 -4.0683 1.00000 135 -4.0622 1.00000 136 -4.0471 1.00000 137 -4.0433 1.00000 138 -4.0278 1.00000 139 -3.9203 1.00000 140 -3.9139 1.00000 141 -3.9109 1.00000 142 -3.9068 1.00000 143 -3.8981 1.00000 144 -3.8962 1.00000 145 -3.8955 1.00000 146 -3.8901 1.00000 147 -3.8663 1.00000 148 -3.7875 1.00000 149 -3.7861 1.00000 150 -3.7126 1.00000 151 -3.6869 1.00000 152 -3.6846 1.00000 153 -3.6775 1.00000 154 -3.6684 1.00000 155 -3.6647 1.00000 156 -3.6471 1.00000 157 -3.6058 1.00000 158 -3.6038 1.00000 159 -3.5947 1.00000 160 -3.4715 1.00000 161 -3.4326 1.00000 162 -3.4274 1.00000 163 -3.4253 1.00000 164 -3.4200 1.00000 165 -3.4162 1.00000 166 -3.4106 1.00000 167 -3.3383 1.00000 168 -3.3270 1.00000 169 -3.3223 1.00000 170 -3.3169 1.00000 171 -3.3137 1.00000 172 -3.3014 1.00000 173 -3.2949 1.00000 174 -3.2762 1.00000 175 -3.2628 1.00000 176 -3.2563 1.00000 177 -3.2505 1.00000 178 -3.2422 1.00000 179 -3.2376 1.00000 180 -3.2320 1.00000 181 -3.2274 1.00000 182 -3.2249 1.00000 183 -3.2242 1.00000 184 -3.2193 1.00000 185 -3.2142 1.00000 186 -3.2120 1.00000 187 -3.2083 1.00000 188 -3.2060 1.00000 189 -3.2047 1.00000 190 -3.2038 1.00000 191 -3.1975 1.00000 192 -3.1923 1.00000 193 -3.1847 1.00000 194 -3.1511 1.00000 195 -3.0950 1.00000 196 -3.0860 1.00000 197 -3.0814 1.00000 198 -3.0765 1.00000 199 -3.0717 1.00000 200 -3.0701 1.00000 201 -3.0423 1.00000 202 -3.0361 1.00000 203 -3.0261 1.00000 204 -3.0067 1.00000 205 -3.0041 1.00000 206 -3.0032 1.00000 207 -2.9667 1.00000 208 -2.9558 1.00000 209 -2.9405 1.00000 210 -2.9246 1.00000 211 -2.9218 1.00000 212 -2.9085 1.00000 213 -2.8981 1.00000 214 -2.8887 1.00000 215 -2.8809 1.00000 216 -2.8269 1.00000 217 -2.6642 1.00000 218 -2.5442 1.00000 219 -2.5343 1.00000 220 -2.5231 1.00000 221 -2.5150 1.00000 222 -2.5104 1.00000 223 -2.5054 1.00000 224 -2.4624 1.00000 225 -2.4555 1.00000 226 -2.4512 1.00000 227 -2.4438 1.00000 228 -2.4401 1.00000 229 -2.4394 1.00000 230 -2.4018 1.00000 231 -2.3990 1.00000 232 -2.3933 1.00000 233 -2.3887 1.00000 234 -2.3380 1.00000 235 -2.3268 1.00000 236 -2.2922 1.00000 237 -2.2586 1.00000 238 -2.2529 1.00000 239 -2.2495 1.00000 240 -2.2433 1.00000 241 -2.2392 1.00000 242 -2.2336 1.00000 243 -2.1616 1.00000 244 -2.1531 1.00000 245 -2.1489 1.00000 246 -2.1424 1.00000 247 -2.0988 1.00000 248 -2.0456 1.00000 249 -1.8884 1.00000 250 -1.8748 1.00000 251 -1.8572 1.00000 252 -1.8546 1.00000 253 -1.8523 1.00000 254 -1.8473 1.00000 255 -1.8145 1.00000 256 -1.8003 1.00000 257 -1.7823 1.00000 258 -1.7744 1.00000 259 -1.7715 1.00000 260 -1.7664 1.00000 261 -1.7642 1.00000 262 -1.7628 1.00000 263 -1.7406 1.00000 264 -1.7394 1.00000 265 -1.7332 1.00000 266 -1.7309 1.00000 267 -1.7279 1.00000 268 -1.7211 1.00000 269 -1.5779 1.00000 270 -1.5653 1.00000 271 -1.5600 1.00000 272 -1.5525 1.00000 273 -1.5506 1.00000 274 -1.5480 1.00000 275 -1.5162 1.00000 276 -1.4944 1.00000 277 -1.4882 1.00000 278 -1.4853 1.00000 279 -1.4747 1.00000 280 -1.4539 1.00000 281 -1.4469 1.00000 282 -1.4369 1.00000 283 -1.4343 1.00000 284 -1.4303 1.00000 285 -1.4153 1.00000 286 -1.4050 1.00000 287 -1.3728 1.00000 288 -1.3156 1.00000 289 -1.2975 1.00000 290 -1.2855 1.00000 291 -1.2837 1.00000 292 -1.2688 1.00000 293 -1.2649 1.00000 294 -1.2589 1.00000 295 -1.1710 1.00000 296 -1.1688 1.00000 297 -1.1646 1.00000 298 -0.9891 1.00000 299 -0.9803 1.00000 300 -0.9574 1.00000 301 -0.7669 1.00000 302 -0.7636 1.00000 303 -0.7588 1.00000 304 -0.7562 1.00000 305 -0.7541 1.00000 306 -0.7526 1.00000 307 -0.6946 1.00000 308 -0.6903 1.00000 309 -0.6121 1.00000 310 -0.5674 1.00000 311 -0.5595 1.00000 312 -0.5543 1.00000 313 -0.5488 1.00000 314 -0.5296 1.00000 315 -0.5096 1.00000 316 -0.4448 1.00000 317 -0.4279 1.00000 318 -0.4169 1.00000 319 -0.3544 1.00062 320 -0.3536 1.00066 321 -0.3522 1.00076 322 -0.2468 0.86144 323 -0.2381 0.74932 324 -0.1978 0.13233 325 -0.1952 0.10513 326 -0.1905 0.06216 327 -0.1871 0.03710 328 -0.1806 0.00035 329 -0.1761 -0.01611 330 -0.1735 -0.02309 331 -0.1714 -0.02734 332 -0.1702 -0.02938 333 -0.1648 -0.03463 334 -0.1625 -0.03537 335 -0.1568 -0.03432 336 -0.1276 -0.01089 337 -0.1274 -0.01079 338 -0.1247 -0.00914 339 0.0218 -0.00000 340 0.0367 -0.00000 341 0.0432 -0.00000 342 0.0495 -0.00000 343 0.0521 -0.00000 344 0.0549 -0.00000 345 0.0566 -0.00000 346 0.0762 -0.00000 347 0.0773 -0.00000 348 0.0807 -0.00000 349 0.0828 -0.00000 350 0.0859 -0.00000 351 0.0891 -0.00000 352 0.1009 -0.00000 353 0.1632 -0.00000 354 0.3567 -0.00000 355 0.3611 -0.00000 356 0.3622 -0.00000 357 0.3872 -0.00000 358 0.3882 -0.00000 359 0.3902 -0.00000 360 0.4531 -0.00000 361 0.7203 -0.00000 362 0.7322 -0.00000 363 0.7475 -0.00000 364 1.2881 0.00000 365 1.8389 0.00000 366 1.8396 0.00000 367 1.8407 0.00000 368 1.8435 0.00000 369 1.8438 0.00000 370 1.8466 0.00000 371 2.1068 0.00000 372 2.1346 0.00000 373 2.1489 0.00000 374 2.1606 0.00000 375 2.1744 0.00000 376 2.1779 0.00000 377 2.2041 0.00000 378 2.2248 0.00000 379 2.2988 0.00000 380 2.3666 0.00000 381 2.3801 0.00000 382 2.3823 0.00000 383 2.3842 0.00000 384 2.4071 0.00000 385 2.4315 0.00000 386 2.5112 0.00000 387 2.5185 0.00000 388 2.5242 0.00000 389 2.8547 0.00000 390 2.8616 0.00000 391 2.8693 0.00000 392 3.4545 0.00000 393 3.4860 0.00000 394 3.4946 0.00000 395 3.5079 0.00000 396 3.5305 0.00000 397 3.5668 0.00000 398 4.3731 0.00000 399 4.4192 0.00000 400 4.4566 0.00000 401 4.4716 0.00000 402 4.5188 0.00000 403 4.5700 0.00000 404 4.8112 0.00000 405 5.1351 0.00000 406 5.2524 0.00000 407 5.3094 0.00000 408 5.3501 0.00000 409 5.3679 0.00000 410 5.3834 0.00000 411 5.4010 0.00000 412 5.4308 0.00000 413 5.5112 0.00000 414 5.5898 0.00000 415 5.7465 0.00000 416 5.8022 0.00000 417 5.8182 0.00000 418 5.8831 0.00000 419 5.9164 0.00000 420 5.9378 0.00000 421 5.9832 0.00000 422 6.1835 0.00000 423 6.2862 0.00000 424 6.3270 0.00000 425 6.3764 0.00000 426 6.3937 0.00000 427 6.4111 0.00000 428 6.4504 0.00000 429 6.5677 0.00000 430 6.6153 0.00000 431 6.7292 0.00000 432 6.8164 0.00000 433 6.8492 0.00000 434 6.8996 0.00000 435 6.9649 0.00000 436 7.0074 0.00000 437 7.0887 0.00000 438 7.1295 0.00000 439 7.1644 0.00000 440 7.1687 0.00000 441 7.2367 0.00000 442 7.2755 0.00000 443 7.3651 0.00000 444 7.3904 0.00000 445 7.4283 0.00000 446 7.4464 0.00000 447 7.5033 0.00000 448 7.5530 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2378 1.00000 2 -21.3812 1.00000 3 -20.8699 1.00000 4 -20.6413 1.00000 5 -10.5825 1.00000 6 -9.6150 1.00000 7 -9.5185 1.00000 8 -8.9104 1.00000 9 -8.6814 1.00000 10 -8.3011 1.00000 11 -8.2994 1.00000 12 -8.2253 1.00000 13 -7.5897 1.00000 14 -7.4130 1.00000 15 -7.4101 1.00000 16 -7.2827 1.00000 17 -7.1169 1.00000 18 -7.0775 1.00000 19 -7.0755 1.00000 20 -7.0685 1.00000 21 -7.0621 1.00000 22 -6.8982 1.00000 23 -6.8938 1.00000 24 -6.8399 1.00000 25 -6.7665 1.00000 26 -6.7386 1.00000 27 -6.7351 1.00000 28 -6.6987 1.00000 29 -6.6730 1.00000 30 -6.6707 1.00000 31 -6.5719 1.00000 32 -6.5613 1.00000 33 -6.5327 1.00000 34 -6.5228 1.00000 35 -6.4962 1.00000 36 -6.4568 1.00000 37 -6.4534 1.00000 38 -6.4377 1.00000 39 -6.3484 1.00000 40 -6.3404 1.00000 41 -6.3360 1.00000 42 -6.3113 1.00000 43 -6.3079 1.00000 44 -6.2029 1.00000 45 -6.1957 1.00000 46 -6.1820 1.00000 47 -6.1396 1.00000 48 -6.0937 1.00000 49 -6.0907 1.00000 50 -6.0289 1.00000 51 -6.0251 1.00000 52 -6.0070 1.00000 53 -5.9957 1.00000 54 -5.9801 1.00000 55 -5.9661 1.00000 56 -5.9568 1.00000 57 -5.9433 1.00000 58 -5.9409 1.00000 59 -5.9378 1.00000 60 -5.9282 1.00000 61 -5.9211 1.00000 62 -5.9139 1.00000 63 -5.9074 1.00000 64 -5.8531 1.00000 65 -5.8290 1.00000 66 -5.7773 1.00000 67 -5.7627 1.00000 68 -5.7470 1.00000 69 -5.6986 1.00000 70 -5.6713 1.00000 71 -5.6479 1.00000 72 -5.5894 1.00000 73 -5.5806 1.00000 74 -5.5700 1.00000 75 -5.5622 1.00000 76 -5.5079 1.00000 77 -5.5042 1.00000 78 -5.3874 1.00000 79 -5.3780 1.00000 80 -5.2888 1.00000 81 -5.2672 1.00000 82 -5.2398 1.00000 83 -5.2054 1.00000 84 -5.2035 1.00000 85 -5.1560 1.00000 86 -5.1412 1.00000 87 -5.1062 1.00000 88 -5.0518 1.00000 89 -5.0402 1.00000 90 -5.0310 1.00000 91 -5.0252 1.00000 92 -4.9879 1.00000 93 -4.9843 1.00000 94 -4.9611 1.00000 95 -4.9445 1.00000 96 -4.9127 1.00000 97 -4.8613 1.00000 98 -4.8577 1.00000 99 -4.8035 1.00000 100 -4.7956 1.00000 101 -4.7570 1.00000 102 -4.7538 1.00000 103 -4.7342 1.00000 104 -4.7243 1.00000 105 -4.7169 1.00000 106 -4.6838 1.00000 107 -4.6782 1.00000 108 -4.6058 1.00000 109 -4.6029 1.00000 110 -4.5817 1.00000 111 -4.5579 1.00000 112 -4.5338 1.00000 113 -4.5292 1.00000 114 -4.4873 1.00000 115 -4.4834 1.00000 116 -4.4498 1.00000 117 -4.3660 1.00000 118 -4.3471 1.00000 119 -4.3353 1.00000 120 -4.3040 1.00000 121 -4.2985 1.00000 122 -4.2419 1.00000 123 -4.2260 1.00000 124 -4.1804 1.00000 125 -4.1489 1.00000 126 -4.1420 1.00000 127 -4.1351 1.00000 128 -4.1191 1.00000 129 -4.1044 1.00000 130 -4.0766 1.00000 131 -4.0461 1.00000 132 -4.0332 1.00000 133 -4.0297 1.00000 134 -4.0140 1.00000 135 -3.9985 1.00000 136 -3.9787 1.00000 137 -3.9650 1.00000 138 -3.9476 1.00000 139 -3.9332 1.00000 140 -3.9229 1.00000 141 -3.9124 1.00000 142 -3.9022 1.00000 143 -3.8747 1.00000 144 -3.8520 1.00000 145 -3.8149 1.00000 146 -3.7530 1.00000 147 -3.7428 1.00000 148 -3.7354 1.00000 149 -3.7238 1.00000 150 -3.7157 1.00000 151 -3.7122 1.00000 152 -3.6906 1.00000 153 -3.6818 1.00000 154 -3.6507 1.00000 155 -3.6461 1.00000 156 -3.6251 1.00000 157 -3.6030 1.00000 158 -3.5976 1.00000 159 -3.5892 1.00000 160 -3.5801 1.00000 161 -3.5510 1.00000 162 -3.5353 1.00000 163 -3.5135 1.00000 164 -3.5124 1.00000 165 -3.5049 1.00000 166 -3.4975 1.00000 167 -3.4636 1.00000 168 -3.4572 1.00000 169 -3.4533 1.00000 170 -3.4211 1.00000 171 -3.4112 1.00000 172 -3.3976 1.00000 173 -3.3858 1.00000 174 -3.3701 1.00000 175 -3.3604 1.00000 176 -3.3530 1.00000 177 -3.3389 1.00000 178 -3.3261 1.00000 179 -3.3201 1.00000 180 -3.3075 1.00000 181 -3.2856 1.00000 182 -3.2550 1.00000 183 -3.2314 1.00000 184 -3.2199 1.00000 185 -3.2068 1.00000 186 -3.2006 1.00000 187 -3.1902 1.00000 188 -3.1848 1.00000 189 -3.1685 1.00000 190 -3.1623 1.00000 191 -3.1568 1.00000 192 -3.1514 1.00000 193 -3.1434 1.00000 194 -3.1293 1.00000 195 -3.1225 1.00000 196 -3.1155 1.00000 197 -3.0987 1.00000 198 -3.0625 1.00000 199 -3.0505 1.00000 200 -3.0161 1.00000 201 -2.9726 1.00000 202 -2.9474 1.00000 203 -2.9091 1.00000 204 -2.8741 1.00000 205 -2.8604 1.00000 206 -2.8514 1.00000 207 -2.8440 1.00000 208 -2.8275 1.00000 209 -2.7656 1.00000 210 -2.7433 1.00000 211 -2.7403 1.00000 212 -2.7338 1.00000 213 -2.7268 1.00000 214 -2.7106 1.00000 215 -2.5839 1.00000 216 -2.5756 1.00000 217 -2.5646 1.00000 218 -2.5559 1.00000 219 -2.5459 1.00000 220 -2.5171 1.00000 221 -2.4402 1.00000 222 -2.4091 1.00000 223 -2.4041 1.00000 224 -2.3989 1.00000 225 -2.3935 1.00000 226 -2.3870 1.00000 227 -2.3820 1.00000 228 -2.3798 1.00000 229 -2.3619 1.00000 230 -2.3557 1.00000 231 -2.3478 1.00000 232 -2.3372 1.00000 233 -2.3275 1.00000 234 -2.2988 1.00000 235 -2.2860 1.00000 236 -2.2795 1.00000 237 -2.2566 1.00000 238 -2.1981 1.00000 239 -2.1909 1.00000 240 -2.1766 1.00000 241 -2.1663 1.00000 242 -2.1326 1.00000 243 -2.1197 1.00000 244 -2.0896 1.00000 245 -2.0472 1.00000 246 -2.0107 1.00000 247 -1.9879 1.00000 248 -1.9613 1.00000 249 -1.9441 1.00000 250 -1.9344 1.00000 251 -1.9184 1.00000 252 -1.9047 1.00000 253 -1.8264 1.00000 254 -1.8106 1.00000 255 -1.8047 1.00000 256 -1.7697 1.00000 257 -1.7343 1.00000 258 -1.7298 1.00000 259 -1.6360 1.00000 260 -1.6205 1.00000 261 -1.6124 1.00000 262 -1.5969 1.00000 263 -1.5918 1.00000 264 -1.5757 1.00000 265 -1.5700 1.00000 266 -1.5342 1.00000 267 -1.5223 1.00000 268 -1.4574 1.00000 269 -1.4320 1.00000 270 -1.4166 1.00000 271 -1.4112 1.00000 272 -1.4035 1.00000 273 -1.3949 1.00000 274 -1.3610 1.00000 275 -1.3427 1.00000 276 -1.3333 1.00000 277 -1.3252 1.00000 278 -1.3214 1.00000 279 -1.3169 1.00000 280 -1.3069 1.00000 281 -1.2878 1.00000 282 -1.2814 1.00000 283 -1.2610 1.00000 284 -1.2401 1.00000 285 -1.2281 1.00000 286 -1.1997 1.00000 287 -1.1963 1.00000 288 -1.1687 1.00000 289 -1.1559 1.00000 290 -1.1281 1.00000 291 -1.1172 1.00000 292 -1.0732 1.00000 293 -1.0619 1.00000 294 -1.0591 1.00000 295 -1.0524 1.00000 296 -1.0448 1.00000 297 -1.0162 1.00000 298 -0.8975 1.00000 299 -0.8927 1.00000 300 -0.8520 1.00000 301 -0.8417 1.00000 302 -0.8335 1.00000 303 -0.8284 1.00000 304 -0.8023 1.00000 305 -0.7832 1.00000 306 -0.7699 1.00000 307 -0.7274 1.00000 308 -0.7173 1.00000 309 -0.6990 1.00000 310 -0.6664 1.00000 311 -0.6544 1.00000 312 -0.6480 1.00000 313 -0.6365 1.00000 314 -0.6000 1.00000 315 -0.5885 1.00000 316 -0.5849 1.00000 317 -0.5424 1.00000 318 -0.5338 1.00000 319 -0.5256 1.00000 320 -0.5143 1.00000 321 -0.4744 1.00000 322 -0.4674 1.00000 323 -0.4355 1.00000 324 -0.4328 1.00000 325 -0.4145 1.00000 326 -0.4067 1.00000 327 -0.4006 1.00000 328 -0.3923 1.00001 329 -0.3850 1.00002 330 -0.3578 1.00044 331 -0.3520 1.00077 332 -0.3436 1.00164 333 -0.3418 1.00191 334 -0.3363 1.00298 335 -0.3209 1.00889 336 -0.3119 1.01497 337 -0.2313 0.64605 338 -0.2150 0.37325 339 -0.2107 0.30583 340 -0.2049 0.22062 341 -0.1607 -0.03543 342 -0.1534 -0.03236 343 -0.1464 -0.02661 344 -0.1389 -0.01974 345 -0.1362 -0.01737 346 -0.1271 -0.01062 347 -0.1079 -0.00277 348 -0.1054 -0.00226 349 0.0146 -0.00000 350 0.0511 -0.00000 351 0.0553 -0.00000 352 0.0813 -0.00000 353 0.0827 -0.00000 354 0.1120 -0.00000 355 0.1154 -0.00000 356 0.1261 -0.00000 357 0.3247 -0.00000 358 0.4324 -0.00000 359 0.4499 -0.00000 360 0.4545 -0.00000 361 0.5565 -0.00000 362 0.5918 -0.00000 363 0.6306 -0.00000 364 0.6438 -0.00000 365 0.7029 -0.00000 366 1.2443 0.00000 367 1.3045 0.00000 368 1.3917 0.00000 369 1.3977 0.00000 370 1.5043 0.00000 371 1.5715 0.00000 372 1.6641 0.00000 373 1.7221 0.00000 374 1.7591 0.00000 375 1.7620 0.00000 376 1.8783 0.00000 377 1.9290 0.00000 378 2.0903 0.00000 379 2.0996 0.00000 380 2.2700 0.00000 381 2.2844 0.00000 382 2.7348 0.00000 383 2.7566 0.00000 384 2.7865 0.00000 385 2.8216 0.00000 386 2.9974 0.00000 387 3.0702 0.00000 388 3.3015 0.00000 389 3.3060 0.00000 390 3.3384 0.00000 391 3.3667 0.00000 392 3.7633 0.00000 393 3.8113 0.00000 394 3.9582 0.00000 395 3.9852 0.00000 396 4.0371 0.00000 397 4.0864 0.00000 398 4.1094 0.00000 399 4.2279 0.00000 400 4.2538 0.00000 401 4.8390 0.00000 402 5.0264 0.00000 403 5.0394 0.00000 404 5.1241 0.00000 405 5.2272 0.00000 406 5.2593 0.00000 407 5.2902 0.00000 408 5.3987 0.00000 409 5.4198 0.00000 410 5.4267 0.00000 411 5.4680 0.00000 412 5.5203 0.00000 413 5.6717 0.00000 414 5.7241 0.00000 415 5.7493 0.00000 416 5.8281 0.00000 417 5.8961 0.00000 418 5.9230 0.00000 419 5.9520 0.00000 420 5.9717 0.00000 421 5.9754 0.00000 422 5.9837 0.00000 423 6.0013 0.00000 424 6.0477 0.00000 425 6.0644 0.00000 426 6.1201 0.00000 427 6.2852 0.00000 428 6.3231 0.00000 429 6.4050 0.00000 430 6.5038 0.00000 431 6.5662 0.00000 432 6.6318 0.00000 433 6.6566 0.00000 434 6.6871 0.00000 435 6.7266 0.00000 436 6.7483 0.00000 437 6.7747 0.00000 438 6.8308 0.00000 439 6.8382 0.00000 440 6.8812 0.00000 441 6.9284 0.00000 442 6.9474 0.00000 443 6.9592 0.00000 444 6.9958 0.00000 445 7.0826 0.00000 446 7.1409 0.00000 447 7.2713 0.00000 448 7.2882 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2378 1.00000 2 -21.3813 1.00000 3 -20.8700 1.00000 4 -20.6414 1.00000 5 -10.5825 1.00000 6 -9.6152 1.00000 7 -9.5183 1.00000 8 -8.9099 1.00000 9 -8.6821 1.00000 10 -8.3012 1.00000 11 -8.2985 1.00000 12 -8.2256 1.00000 13 -7.5903 1.00000 14 -7.4129 1.00000 15 -7.4103 1.00000 16 -7.2826 1.00000 17 -7.1171 1.00000 18 -7.0782 1.00000 19 -7.0762 1.00000 20 -7.0666 1.00000 21 -7.0616 1.00000 22 -6.8973 1.00000 23 -6.8940 1.00000 24 -6.8389 1.00000 25 -6.7706 1.00000 26 -6.7375 1.00000 27 -6.7321 1.00000 28 -6.7001 1.00000 29 -6.6727 1.00000 30 -6.6715 1.00000 31 -6.5690 1.00000 32 -6.5607 1.00000 33 -6.5348 1.00000 34 -6.5220 1.00000 35 -6.4972 1.00000 36 -6.4558 1.00000 37 -6.4548 1.00000 38 -6.4375 1.00000 39 -6.3508 1.00000 40 -6.3381 1.00000 41 -6.3361 1.00000 42 -6.3106 1.00000 43 -6.3074 1.00000 44 -6.2025 1.00000 45 -6.1976 1.00000 46 -6.1833 1.00000 47 -6.1443 1.00000 48 -6.0947 1.00000 49 -6.0898 1.00000 50 -6.0309 1.00000 51 -6.0266 1.00000 52 -5.9985 1.00000 53 -5.9952 1.00000 54 -5.9752 1.00000 55 -5.9707 1.00000 56 -5.9638 1.00000 57 -5.9470 1.00000 58 -5.9409 1.00000 59 -5.9370 1.00000 60 -5.9256 1.00000 61 -5.9202 1.00000 62 -5.9139 1.00000 63 -5.9076 1.00000 64 -5.8387 1.00000 65 -5.8272 1.00000 66 -5.7770 1.00000 67 -5.7642 1.00000 68 -5.7536 1.00000 69 -5.6890 1.00000 70 -5.6719 1.00000 71 -5.6527 1.00000 72 -5.5901 1.00000 73 -5.5822 1.00000 74 -5.5699 1.00000 75 -5.5682 1.00000 76 -5.5087 1.00000 77 -5.5047 1.00000 78 -5.3931 1.00000 79 -5.3787 1.00000 80 -5.3042 1.00000 81 -5.2622 1.00000 82 -5.2268 1.00000 83 -5.2065 1.00000 84 -5.2000 1.00000 85 -5.1538 1.00000 86 -5.1472 1.00000 87 -5.1037 1.00000 88 -5.0531 1.00000 89 -5.0458 1.00000 90 -5.0298 1.00000 91 -5.0203 1.00000 92 -4.9843 1.00000 93 -4.9827 1.00000 94 -4.9564 1.00000 95 -4.9502 1.00000 96 -4.9110 1.00000 97 -4.8613 1.00000 98 -4.8566 1.00000 99 -4.8024 1.00000 100 -4.7968 1.00000 101 -4.7566 1.00000 102 -4.7557 1.00000 103 -4.7324 1.00000 104 -4.7219 1.00000 105 -4.7183 1.00000 106 -4.6822 1.00000 107 -4.6801 1.00000 108 -4.6047 1.00000 109 -4.6008 1.00000 110 -4.5720 1.00000 111 -4.5665 1.00000 112 -4.5392 1.00000 113 -4.5285 1.00000 114 -4.4866 1.00000 115 -4.4824 1.00000 116 -4.4515 1.00000 117 -4.3568 1.00000 118 -4.3455 1.00000 119 -4.3400 1.00000 120 -4.3104 1.00000 121 -4.2999 1.00000 122 -4.2503 1.00000 123 -4.2272 1.00000 124 -4.1809 1.00000 125 -4.1497 1.00000 126 -4.1410 1.00000 127 -4.1365 1.00000 128 -4.1060 1.00000 129 -4.1053 1.00000 130 -4.0771 1.00000 131 -4.0510 1.00000 132 -4.0323 1.00000 133 -4.0276 1.00000 134 -4.0151 1.00000 135 -4.0048 1.00000 136 -3.9805 1.00000 137 -3.9616 1.00000 138 -3.9510 1.00000 139 -3.9341 1.00000 140 -3.9201 1.00000 141 -3.9108 1.00000 142 -3.8943 1.00000 143 -3.8677 1.00000 144 -3.8442 1.00000 145 -3.8134 1.00000 146 -3.7547 1.00000 147 -3.7441 1.00000 148 -3.7336 1.00000 149 -3.7292 1.00000 150 -3.7194 1.00000 151 -3.7151 1.00000 152 -3.6966 1.00000 153 -3.6811 1.00000 154 -3.6477 1.00000 155 -3.6457 1.00000 156 -3.6245 1.00000 157 -3.6004 1.00000 158 -3.5948 1.00000 159 -3.5864 1.00000 160 -3.5825 1.00000 161 -3.5509 1.00000 162 -3.5234 1.00000 163 -3.5166 1.00000 164 -3.5099 1.00000 165 -3.5060 1.00000 166 -3.4920 1.00000 167 -3.4649 1.00000 168 -3.4552 1.00000 169 -3.4544 1.00000 170 -3.4205 1.00000 171 -3.4074 1.00000 172 -3.3955 1.00000 173 -3.3777 1.00000 174 -3.3620 1.00000 175 -3.3599 1.00000 176 -3.3443 1.00000 177 -3.3375 1.00000 178 -3.3289 1.00000 179 -3.3179 1.00000 180 -3.3118 1.00000 181 -3.2888 1.00000 182 -3.2547 1.00000 183 -3.2310 1.00000 184 -3.2251 1.00000 185 -3.2087 1.00000 186 -3.2018 1.00000 187 -3.1937 1.00000 188 -3.1808 1.00000 189 -3.1717 1.00000 190 -3.1645 1.00000 191 -3.1584 1.00000 192 -3.1511 1.00000 193 -3.1486 1.00000 194 -3.1341 1.00000 195 -3.1210 1.00000 196 -3.1120 1.00000 197 -3.0990 1.00000 198 -3.0639 1.00000 199 -3.0547 1.00000 200 -3.0484 1.00000 201 -2.9563 1.00000 202 -2.9427 1.00000 203 -2.9334 1.00000 204 -2.8729 1.00000 205 -2.8636 1.00000 206 -2.8529 1.00000 207 -2.8405 1.00000 208 -2.8268 1.00000 209 -2.7974 1.00000 210 -2.7415 1.00000 211 -2.7383 1.00000 212 -2.7303 1.00000 213 -2.7265 1.00000 214 -2.6844 1.00000 215 -2.5911 1.00000 216 -2.5757 1.00000 217 -2.5636 1.00000 218 -2.5561 1.00000 219 -2.5523 1.00000 220 -2.5137 1.00000 221 -2.4478 1.00000 222 -2.4088 1.00000 223 -2.4001 1.00000 224 -2.3970 1.00000 225 -2.3937 1.00000 226 -2.3869 1.00000 227 -2.3841 1.00000 228 -2.3794 1.00000 229 -2.3743 1.00000 230 -2.3573 1.00000 231 -2.3461 1.00000 232 -2.3352 1.00000 233 -2.3207 1.00000 234 -2.2932 1.00000 235 -2.2858 1.00000 236 -2.2708 1.00000 237 -2.2641 1.00000 238 -2.1963 1.00000 239 -2.1899 1.00000 240 -2.1770 1.00000 241 -2.1701 1.00000 242 -2.1316 1.00000 243 -2.1152 1.00000 244 -2.0810 1.00000 245 -2.0270 1.00000 246 -2.0108 1.00000 247 -1.9823 1.00000 248 -1.9732 1.00000 249 -1.9493 1.00000 250 -1.9278 1.00000 251 -1.9169 1.00000 252 -1.9090 1.00000 253 -1.8271 1.00000 254 -1.8164 1.00000 255 -1.7994 1.00000 256 -1.7917 1.00000 257 -1.7324 1.00000 258 -1.7291 1.00000 259 -1.6384 1.00000 260 -1.6228 1.00000 261 -1.6170 1.00000 262 -1.5991 1.00000 263 -1.5856 1.00000 264 -1.5768 1.00000 265 -1.5676 1.00000 266 -1.5347 1.00000 267 -1.5172 1.00000 268 -1.4500 1.00000 269 -1.4371 1.00000 270 -1.4128 1.00000 271 -1.4099 1.00000 272 -1.3981 1.00000 273 -1.3929 1.00000 274 -1.3604 1.00000 275 -1.3545 1.00000 276 -1.3308 1.00000 277 -1.3244 1.00000 278 -1.3220 1.00000 279 -1.3160 1.00000 280 -1.3093 1.00000 281 -1.2887 1.00000 282 -1.2795 1.00000 283 -1.2590 1.00000 284 -1.2528 1.00000 285 -1.2224 1.00000 286 -1.2043 1.00000 287 -1.1969 1.00000 288 -1.1690 1.00000 289 -1.1622 1.00000 290 -1.1255 1.00000 291 -1.1189 1.00000 292 -1.0717 1.00000 293 -1.0616 1.00000 294 -1.0595 1.00000 295 -1.0484 1.00000 296 -1.0415 1.00000 297 -1.0230 1.00000 298 -0.8981 1.00000 299 -0.8908 1.00000 300 -0.8531 1.00000 301 -0.8429 1.00000 302 -0.8340 1.00000 303 -0.8230 1.00000 304 -0.7893 1.00000 305 -0.7827 1.00000 306 -0.7739 1.00000 307 -0.7289 1.00000 308 -0.7179 1.00000 309 -0.7002 1.00000 310 -0.6599 1.00000 311 -0.6550 1.00000 312 -0.6457 1.00000 313 -0.6325 1.00000 314 -0.6015 1.00000 315 -0.5888 1.00000 316 -0.5843 1.00000 317 -0.5444 1.00000 318 -0.5303 1.00000 319 -0.5280 1.00000 320 -0.5138 1.00000 321 -0.4741 1.00000 322 -0.4665 1.00000 323 -0.4386 1.00000 324 -0.4330 1.00000 325 -0.4104 1.00000 326 -0.4094 1.00000 327 -0.4003 1.00000 328 -0.3921 1.00001 329 -0.3858 1.00002 330 -0.3574 1.00046 331 -0.3490 1.00102 332 -0.3458 1.00135 333 -0.3417 1.00192 334 -0.3317 1.00426 335 -0.3230 1.00779 336 -0.3121 1.01479 337 -0.2327 0.66767 338 -0.2164 0.39590 339 -0.2095 0.28699 340 -0.2050 0.22157 341 -0.1616 -0.03545 342 -0.1546 -0.03314 343 -0.1475 -0.02758 344 -0.1422 -0.02268 345 -0.1381 -0.01899 346 -0.1241 -0.00882 347 -0.1070 -0.00258 348 -0.1054 -0.00227 349 0.0237 -0.00000 350 0.0448 -0.00000 351 0.0526 -0.00000 352 0.0822 -0.00000 353 0.0879 -0.00000 354 0.1122 -0.00000 355 0.1178 -0.00000 356 0.1269 -0.00000 357 0.3211 -0.00000 358 0.4327 -0.00000 359 0.4508 -0.00000 360 0.4549 -0.00000 361 0.5668 -0.00000 362 0.5865 -0.00000 363 0.6352 -0.00000 364 0.6450 -0.00000 365 0.7025 -0.00000 366 1.2563 0.00000 367 1.3013 0.00000 368 1.3904 0.00000 369 1.3935 0.00000 370 1.4975 0.00000 371 1.5693 0.00000 372 1.6742 0.00000 373 1.7057 0.00000 374 1.7579 0.00000 375 1.7598 0.00000 376 1.8938 0.00000 377 1.9328 0.00000 378 2.0847 0.00000 379 2.0968 0.00000 380 2.2666 0.00000 381 2.2783 0.00000 382 2.7384 0.00000 383 2.7632 0.00000 384 2.7790 0.00000 385 2.8170 0.00000 386 2.9897 0.00000 387 3.0683 0.00000 388 3.3042 0.00000 389 3.3055 0.00000 390 3.3302 0.00000 391 3.3684 0.00000 392 3.7795 0.00000 393 3.7943 0.00000 394 3.9583 0.00000 395 3.9855 0.00000 396 4.0401 0.00000 397 4.0876 0.00000 398 4.1061 0.00000 399 4.2395 0.00000 400 4.2521 0.00000 401 4.8315 0.00000 402 5.0302 0.00000 403 5.0406 0.00000 404 5.1001 0.00000 405 5.2250 0.00000 406 5.2594 0.00000 407 5.3208 0.00000 408 5.4001 0.00000 409 5.4185 0.00000 410 5.4482 0.00000 411 5.4769 0.00000 412 5.5324 0.00000 413 5.6785 0.00000 414 5.7198 0.00000 415 5.7505 0.00000 416 5.8122 0.00000 417 5.8921 0.00000 418 5.9214 0.00000 419 5.9420 0.00000 420 5.9728 0.00000 421 5.9764 0.00000 422 5.9832 0.00000 423 6.0131 0.00000 424 6.0482 0.00000 425 6.0734 0.00000 426 6.0968 0.00000 427 6.1965 0.00000 428 6.3340 0.00000 429 6.4180 0.00000 430 6.5251 0.00000 431 6.5968 0.00000 432 6.6140 0.00000 433 6.6535 0.00000 434 6.7035 0.00000 435 6.7368 0.00000 436 6.7563 0.00000 437 6.7756 0.00000 438 6.8038 0.00000 439 6.8473 0.00000 440 6.8831 0.00000 441 6.9295 0.00000 442 6.9499 0.00000 443 7.0009 0.00000 444 7.0162 0.00000 445 7.0847 0.00000 446 7.1626 0.00000 447 7.2599 0.00000 448 7.3760 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2378 1.00000 2 -21.3813 1.00000 3 -20.8699 1.00000 4 -20.6414 1.00000 5 -10.5825 1.00000 6 -9.6156 1.00000 7 -9.5182 1.00000 8 -8.9107 1.00000 9 -8.6810 1.00000 10 -8.3014 1.00000 11 -8.2987 1.00000 12 -8.2252 1.00000 13 -7.5900 1.00000 14 -7.4117 1.00000 15 -7.4090 1.00000 16 -7.2864 1.00000 17 -7.1162 1.00000 18 -7.0797 1.00000 19 -7.0759 1.00000 20 -7.0704 1.00000 21 -7.0598 1.00000 22 -6.8963 1.00000 23 -6.8928 1.00000 24 -6.8392 1.00000 25 -6.7764 1.00000 26 -6.7381 1.00000 27 -6.7335 1.00000 28 -6.6915 1.00000 29 -6.6722 1.00000 30 -6.6700 1.00000 31 -6.5706 1.00000 32 -6.5662 1.00000 33 -6.5303 1.00000 34 -6.5221 1.00000 35 -6.4981 1.00000 36 -6.4587 1.00000 37 -6.4557 1.00000 38 -6.4371 1.00000 39 -6.3473 1.00000 40 -6.3423 1.00000 41 -6.3342 1.00000 42 -6.3113 1.00000 43 -6.3040 1.00000 44 -6.2042 1.00000 45 -6.1983 1.00000 46 -6.1785 1.00000 47 -6.1341 1.00000 48 -6.1053 1.00000 49 -6.0852 1.00000 50 -6.0291 1.00000 51 -6.0230 1.00000 52 -6.0050 1.00000 53 -5.9941 1.00000 54 -5.9812 1.00000 55 -5.9705 1.00000 56 -5.9515 1.00000 57 -5.9432 1.00000 58 -5.9376 1.00000 59 -5.9326 1.00000 60 -5.9304 1.00000 61 -5.9195 1.00000 62 -5.9138 1.00000 63 -5.9108 1.00000 64 -5.8528 1.00000 65 -5.8333 1.00000 66 -5.7714 1.00000 67 -5.7651 1.00000 68 -5.7469 1.00000 69 -5.6931 1.00000 70 -5.6677 1.00000 71 -5.6619 1.00000 72 -5.5897 1.00000 73 -5.5827 1.00000 74 -5.5713 1.00000 75 -5.5615 1.00000 76 -5.5095 1.00000 77 -5.5056 1.00000 78 -5.3924 1.00000 79 -5.3770 1.00000 80 -5.3045 1.00000 81 -5.2613 1.00000 82 -5.2340 1.00000 83 -5.2076 1.00000 84 -5.1864 1.00000 85 -5.1500 1.00000 86 -5.1478 1.00000 87 -5.1133 1.00000 88 -5.0525 1.00000 89 -5.0417 1.00000 90 -5.0359 1.00000 91 -5.0135 1.00000 92 -4.9906 1.00000 93 -4.9781 1.00000 94 -4.9553 1.00000 95 -4.9499 1.00000 96 -4.9212 1.00000 97 -4.8644 1.00000 98 -4.8542 1.00000 99 -4.8053 1.00000 100 -4.7905 1.00000 101 -4.7566 1.00000 102 -4.7497 1.00000 103 -4.7342 1.00000 104 -4.7219 1.00000 105 -4.7134 1.00000 106 -4.6857 1.00000 107 -4.6799 1.00000 108 -4.6075 1.00000 109 -4.5965 1.00000 110 -4.5742 1.00000 111 -4.5699 1.00000 112 -4.5401 1.00000 113 -4.5225 1.00000 114 -4.4881 1.00000 115 -4.4829 1.00000 116 -4.4520 1.00000 117 -4.3547 1.00000 118 -4.3487 1.00000 119 -4.3438 1.00000 120 -4.3094 1.00000 121 -4.2981 1.00000 122 -4.2597 1.00000 123 -4.2274 1.00000 124 -4.1792 1.00000 125 -4.1492 1.00000 126 -4.1394 1.00000 127 -4.1284 1.00000 128 -4.1129 1.00000 129 -4.1006 1.00000 130 -4.0721 1.00000 131 -4.0438 1.00000 132 -4.0351 1.00000 133 -4.0301 1.00000 134 -4.0074 1.00000 135 -4.0022 1.00000 136 -3.9717 1.00000 137 -3.9579 1.00000 138 -3.9519 1.00000 139 -3.9433 1.00000 140 -3.9270 1.00000 141 -3.9142 1.00000 142 -3.9030 1.00000 143 -3.8702 1.00000 144 -3.8562 1.00000 145 -3.8187 1.00000 146 -3.7543 1.00000 147 -3.7356 1.00000 148 -3.7281 1.00000 149 -3.7246 1.00000 150 -3.7209 1.00000 151 -3.7136 1.00000 152 -3.6922 1.00000 153 -3.6707 1.00000 154 -3.6484 1.00000 155 -3.6438 1.00000 156 -3.6212 1.00000 157 -3.6066 1.00000 158 -3.6029 1.00000 159 -3.5854 1.00000 160 -3.5763 1.00000 161 -3.5516 1.00000 162 -3.5332 1.00000 163 -3.5258 1.00000 164 -3.5173 1.00000 165 -3.5104 1.00000 166 -3.5003 1.00000 167 -3.4723 1.00000 168 -3.4673 1.00000 169 -3.4521 1.00000 170 -3.4187 1.00000 171 -3.3968 1.00000 172 -3.3954 1.00000 173 -3.3833 1.00000 174 -3.3707 1.00000 175 -3.3672 1.00000 176 -3.3484 1.00000 177 -3.3450 1.00000 178 -3.3276 1.00000 179 -3.3257 1.00000 180 -3.3105 1.00000 181 -3.2847 1.00000 182 -3.2483 1.00000 183 -3.2358 1.00000 184 -3.2287 1.00000 185 -3.2086 1.00000 186 -3.2017 1.00000 187 -3.1929 1.00000 188 -3.1851 1.00000 189 -3.1635 1.00000 190 -3.1574 1.00000 191 -3.1500 1.00000 192 -3.1430 1.00000 193 -3.1342 1.00000 194 -3.1304 1.00000 195 -3.1235 1.00000 196 -3.1113 1.00000 197 -3.0925 1.00000 198 -3.0658 1.00000 199 -3.0509 1.00000 200 -3.0142 1.00000 201 -2.9622 1.00000 202 -2.9523 1.00000 203 -2.9257 1.00000 204 -2.8696 1.00000 205 -2.8587 1.00000 206 -2.8502 1.00000 207 -2.8453 1.00000 208 -2.8357 1.00000 209 -2.7927 1.00000 210 -2.7476 1.00000 211 -2.7406 1.00000 212 -2.7325 1.00000 213 -2.7244 1.00000 214 -2.6965 1.00000 215 -2.5838 1.00000 216 -2.5744 1.00000 217 -2.5663 1.00000 218 -2.5578 1.00000 219 -2.5430 1.00000 220 -2.5209 1.00000 221 -2.4503 1.00000 222 -2.4106 1.00000 223 -2.4053 1.00000 224 -2.3995 1.00000 225 -2.3969 1.00000 226 -2.3859 1.00000 227 -2.3813 1.00000 228 -2.3750 1.00000 229 -2.3709 1.00000 230 -2.3620 1.00000 231 -2.3443 1.00000 232 -2.3326 1.00000 233 -2.3254 1.00000 234 -2.2898 1.00000 235 -2.2814 1.00000 236 -2.2689 1.00000 237 -2.2650 1.00000 238 -2.2025 1.00000 239 -2.1947 1.00000 240 -2.1639 1.00000 241 -2.1614 1.00000 242 -2.1318 1.00000 243 -2.1108 1.00000 244 -2.0990 1.00000 245 -2.0292 1.00000 246 -2.0128 1.00000 247 -1.9782 1.00000 248 -1.9733 1.00000 249 -1.9396 1.00000 250 -1.9289 1.00000 251 -1.9222 1.00000 252 -1.9112 1.00000 253 -1.8280 1.00000 254 -1.8143 1.00000 255 -1.7940 1.00000 256 -1.7916 1.00000 257 -1.7311 1.00000 258 -1.7270 1.00000 259 -1.6354 1.00000 260 -1.6242 1.00000 261 -1.6195 1.00000 262 -1.5948 1.00000 263 -1.5921 1.00000 264 -1.5763 1.00000 265 -1.5667 1.00000 266 -1.5362 1.00000 267 -1.5160 1.00000 268 -1.4470 1.00000 269 -1.4290 1.00000 270 -1.4186 1.00000 271 -1.4115 1.00000 272 -1.4068 1.00000 273 -1.3948 1.00000 274 -1.3556 1.00000 275 -1.3543 1.00000 276 -1.3351 1.00000 277 -1.3246 1.00000 278 -1.3216 1.00000 279 -1.3107 1.00000 280 -1.3082 1.00000 281 -1.2838 1.00000 282 -1.2816 1.00000 283 -1.2646 1.00000 284 -1.2502 1.00000 285 -1.2221 1.00000 286 -1.2102 1.00000 287 -1.1948 1.00000 288 -1.1709 1.00000 289 -1.1556 1.00000 290 -1.1237 1.00000 291 -1.1208 1.00000 292 -1.0688 1.00000 293 -1.0608 1.00000 294 -1.0596 1.00000 295 -1.0506 1.00000 296 -1.0411 1.00000 297 -1.0273 1.00000 298 -0.8942 1.00000 299 -0.8880 1.00000 300 -0.8699 1.00000 301 -0.8461 1.00000 302 -0.8358 1.00000 303 -0.8268 1.00000 304 -0.7905 1.00000 305 -0.7826 1.00000 306 -0.7708 1.00000 307 -0.7323 1.00000 308 -0.7188 1.00000 309 -0.6942 1.00000 310 -0.6616 1.00000 311 -0.6527 1.00000 312 -0.6509 1.00000 313 -0.6323 1.00000 314 -0.6021 1.00000 315 -0.5876 1.00000 316 -0.5865 1.00000 317 -0.5424 1.00000 318 -0.5313 1.00000 319 -0.5272 1.00000 320 -0.5163 1.00000 321 -0.4777 1.00000 322 -0.4677 1.00000 323 -0.4349 1.00000 324 -0.4318 1.00000 325 -0.4133 1.00000 326 -0.4099 1.00000 327 -0.3990 1.00000 328 -0.3950 1.00001 329 -0.3897 1.00001 330 -0.3563 1.00051 331 -0.3490 1.00102 332 -0.3432 1.00170 333 -0.3405 1.00213 334 -0.3314 1.00435 335 -0.3132 1.01399 336 -0.3121 1.01483 337 -0.2285 0.59910 338 -0.2116 0.31885 339 -0.2081 0.26561 340 -0.1991 0.14757 341 -0.1556 -0.03372 342 -0.1477 -0.02780 343 -0.1426 -0.02311 344 -0.1388 -0.01959 345 -0.1364 -0.01751 346 -0.1301 -0.01263 347 -0.1069 -0.00255 348 -0.1046 -0.00212 349 0.0373 -0.00000 350 0.0450 -0.00000 351 0.0528 -0.00000 352 0.0740 -0.00000 353 0.0744 -0.00000 354 0.1106 -0.00000 355 0.1150 -0.00000 356 0.1273 -0.00000 357 0.3191 -0.00000 358 0.4368 -0.00000 359 0.4515 -0.00000 360 0.4524 -0.00000 361 0.5650 -0.00000 362 0.5815 -0.00000 363 0.6362 -0.00000 364 0.6397 -0.00000 365 0.7020 -0.00000 366 1.2570 0.00000 367 1.2952 0.00000 368 1.3902 0.00000 369 1.3976 0.00000 370 1.4888 0.00000 371 1.5711 0.00000 372 1.6806 0.00000 373 1.6986 0.00000 374 1.7575 0.00000 375 1.7595 0.00000 376 1.8945 0.00000 377 1.9478 0.00000 378 2.0849 0.00000 379 2.0905 0.00000 380 2.2673 0.00000 381 2.2757 0.00000 382 2.7448 0.00000 383 2.7652 0.00000 384 2.7912 0.00000 385 2.8038 0.00000 386 2.9829 0.00000 387 3.0647 0.00000 388 3.3026 0.00000 389 3.3084 0.00000 390 3.3362 0.00000 391 3.3654 0.00000 392 3.7799 0.00000 393 3.7969 0.00000 394 3.9467 0.00000 395 4.0048 0.00000 396 4.0298 0.00000 397 4.0823 0.00000 398 4.0992 0.00000 399 4.2361 0.00000 400 4.2553 0.00000 401 4.8380 0.00000 402 5.0101 0.00000 403 5.0413 0.00000 404 5.0901 0.00000 405 5.2382 0.00000 406 5.2547 0.00000 407 5.3328 0.00000 408 5.4074 0.00000 409 5.4277 0.00000 410 5.4410 0.00000 411 5.4685 0.00000 412 5.5221 0.00000 413 5.6938 0.00000 414 5.7395 0.00000 415 5.7442 0.00000 416 5.8307 0.00000 417 5.9030 0.00000 418 5.9241 0.00000 419 5.9500 0.00000 420 5.9668 0.00000 421 5.9754 0.00000 422 5.9865 0.00000 423 6.0187 0.00000 424 6.0339 0.00000 425 6.0672 0.00000 426 6.0937 0.00000 427 6.1788 0.00000 428 6.3016 0.00000 429 6.4240 0.00000 430 6.5136 0.00000 431 6.5618 0.00000 432 6.6251 0.00000 433 6.6622 0.00000 434 6.7056 0.00000 435 6.7294 0.00000 436 6.7580 0.00000 437 6.7857 0.00000 438 6.7897 0.00000 439 6.8337 0.00000 440 6.8658 0.00000 441 6.9168 0.00000 442 6.9366 0.00000 443 7.0115 0.00000 444 7.0561 0.00000 445 7.1180 0.00000 446 7.1839 0.00000 447 7.2789 0.00000 448 7.3413 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2378 1.00000 2 -21.3813 1.00000 3 -20.8700 1.00000 4 -20.6415 1.00000 5 -10.5825 1.00000 6 -9.5490 1.00000 7 -9.1320 1.00000 8 -9.1230 1.00000 9 -9.1153 1.00000 10 -8.6811 1.00000 11 -7.7863 1.00000 12 -7.7817 1.00000 13 -7.7754 1.00000 14 -7.4321 1.00000 15 -7.4282 1.00000 16 -7.4245 1.00000 17 -6.9756 1.00000 18 -6.9652 1.00000 19 -6.9613 1.00000 20 -6.9457 1.00000 21 -6.9426 1.00000 22 -6.9388 1.00000 23 -6.8019 1.00000 24 -6.6824 1.00000 25 -6.6702 1.00000 26 -6.6571 1.00000 27 -6.6469 1.00000 28 -6.6436 1.00000 29 -6.6306 1.00000 30 -6.5979 1.00000 31 -6.5956 1.00000 32 -6.5921 1.00000 33 -6.5864 1.00000 34 -6.5832 1.00000 35 -6.5793 1.00000 36 -6.5247 1.00000 37 -6.5020 1.00000 38 -6.4591 1.00000 39 -6.4521 1.00000 40 -6.4469 1.00000 41 -6.4409 1.00000 42 -6.4334 1.00000 43 -6.4286 1.00000 44 -6.3964 1.00000 45 -6.3875 1.00000 46 -6.3844 1.00000 47 -6.1500 1.00000 48 -6.1477 1.00000 49 -6.1445 1.00000 50 -6.1428 1.00000 51 -6.1408 1.00000 52 -6.1392 1.00000 53 -6.0284 1.00000 54 -6.0188 1.00000 55 -6.0103 1.00000 56 -5.9804 1.00000 57 -5.9607 1.00000 58 -5.9456 1.00000 59 -5.9423 1.00000 60 -5.9383 1.00000 61 -5.9320 1.00000 62 -5.7950 1.00000 63 -5.6714 1.00000 64 -5.6677 1.00000 65 -5.6574 1.00000 66 -5.6411 1.00000 67 -5.6404 1.00000 68 -5.6340 1.00000 69 -5.6331 1.00000 70 -5.6293 1.00000 71 -5.6208 1.00000 72 -5.6011 1.00000 73 -5.5991 1.00000 74 -5.5943 1.00000 75 -5.5129 1.00000 76 -5.5087 1.00000 77 -5.4998 1.00000 78 -5.4956 1.00000 79 -5.4939 1.00000 80 -5.4907 1.00000 81 -5.3888 1.00000 82 -5.3702 1.00000 83 -5.3624 1.00000 84 -5.2428 1.00000 85 -5.1617 1.00000 86 -5.1566 1.00000 87 -5.1368 1.00000 88 -5.0380 1.00000 89 -5.0306 1.00000 90 -5.0276 1.00000 91 -5.0183 1.00000 92 -5.0150 1.00000 93 -5.0069 1.00000 94 -4.9981 1.00000 95 -4.9927 1.00000 96 -4.9909 1.00000 97 -4.9844 1.00000 98 -4.9515 1.00000 99 -4.8787 1.00000 100 -4.8751 1.00000 101 -4.8717 1.00000 102 -4.7699 1.00000 103 -4.6934 1.00000 104 -4.6840 1.00000 105 -4.6763 1.00000 106 -4.6733 1.00000 107 -4.6669 1.00000 108 -4.6639 1.00000 109 -4.6510 1.00000 110 -4.5347 1.00000 111 -4.5294 1.00000 112 -4.5254 1.00000 113 -4.4233 1.00000 114 -4.4186 1.00000 115 -4.4068 1.00000 116 -4.3305 1.00000 117 -4.3226 1.00000 118 -4.3097 1.00000 119 -4.3009 1.00000 120 -4.2965 1.00000 121 -4.2879 1.00000 122 -4.2810 1.00000 123 -4.2779 1.00000 124 -4.2741 1.00000 125 -4.2725 1.00000 126 -4.2655 1.00000 127 -4.2592 1.00000 128 -4.1311 1.00000 129 -4.0085 1.00000 130 -4.0052 1.00000 131 -3.9928 1.00000 132 -3.9815 1.00000 133 -3.9736 1.00000 134 -3.9656 1.00000 135 -3.9616 1.00000 136 -3.9546 1.00000 137 -3.9127 1.00000 138 -3.9074 1.00000 139 -3.8803 1.00000 140 -3.8404 1.00000 141 -3.8326 1.00000 142 -3.8260 1.00000 143 -3.8172 1.00000 144 -3.8122 1.00000 145 -3.7961 1.00000 146 -3.7680 1.00000 147 -3.7447 1.00000 148 -3.7348 1.00000 149 -3.7212 1.00000 150 -3.7192 1.00000 151 -3.7129 1.00000 152 -3.7049 1.00000 153 -3.6994 1.00000 154 -3.6773 1.00000 155 -3.6711 1.00000 156 -3.6591 1.00000 157 -3.6576 1.00000 158 -3.6412 1.00000 159 -3.6323 1.00000 160 -3.6206 1.00000 161 -3.5911 1.00000 162 -3.5855 1.00000 163 -3.5668 1.00000 164 -3.5367 1.00000 165 -3.5124 1.00000 166 -3.5067 1.00000 167 -3.4802 1.00000 168 -3.4628 1.00000 169 -3.4499 1.00000 170 -3.4455 1.00000 171 -3.4398 1.00000 172 -3.4287 1.00000 173 -3.4224 1.00000 174 -3.4192 1.00000 175 -3.4154 1.00000 176 -3.4047 1.00000 177 -3.3769 1.00000 178 -3.3705 1.00000 179 -3.3659 1.00000 180 -3.3555 1.00000 181 -3.3395 1.00000 182 -3.3230 1.00000 183 -3.3131 1.00000 184 -3.2891 1.00000 185 -3.2818 1.00000 186 -3.2666 1.00000 187 -3.2498 1.00000 188 -3.2447 1.00000 189 -3.2127 1.00000 190 -3.1813 1.00000 191 -3.1568 1.00000 192 -3.1120 1.00000 193 -3.1051 1.00000 194 -3.0968 1.00000 195 -3.0908 1.00000 196 -3.0829 1.00000 197 -3.0495 1.00000 198 -3.0029 1.00000 199 -2.9934 1.00000 200 -2.9852 1.00000 201 -2.9730 1.00000 202 -2.9563 1.00000 203 -2.9314 1.00000 204 -2.9124 1.00000 205 -2.8926 1.00000 206 -2.8421 1.00000 207 -2.8369 1.00000 208 -2.8078 1.00000 209 -2.7984 1.00000 210 -2.7131 1.00000 211 -2.6971 1.00000 212 -2.6790 1.00000 213 -2.4696 1.00000 214 -2.4392 1.00000 215 -2.4364 1.00000 216 -2.4134 1.00000 217 -2.3679 1.00000 218 -2.3559 1.00000 219 -2.3474 1.00000 220 -2.3458 1.00000 221 -2.3422 1.00000 222 -2.3372 1.00000 223 -2.3152 1.00000 224 -2.3024 1.00000 225 -2.2987 1.00000 226 -2.2617 1.00000 227 -2.2493 1.00000 228 -2.2418 1.00000 229 -2.2358 1.00000 230 -2.2114 1.00000 231 -2.2044 1.00000 232 -2.1941 1.00000 233 -2.1896 1.00000 234 -2.1817 1.00000 235 -2.1776 1.00000 236 -2.1591 1.00000 237 -2.1503 1.00000 238 -2.1408 1.00000 239 -2.0812 1.00000 240 -2.0714 1.00000 241 -2.0645 1.00000 242 -2.0576 1.00000 243 -2.0483 1.00000 244 -2.0474 1.00000 245 -2.0338 1.00000 246 -2.0068 1.00000 247 -1.9591 1.00000 248 -1.9318 1.00000 249 -1.9243 1.00000 250 -1.9193 1.00000 251 -1.9108 1.00000 252 -1.8959 1.00000 253 -1.8899 1.00000 254 -1.8874 1.00000 255 -1.8767 1.00000 256 -1.8650 1.00000 257 -1.8519 1.00000 258 -1.8324 1.00000 259 -1.8265 1.00000 260 -1.8232 1.00000 261 -1.7991 1.00000 262 -1.6007 1.00000 263 -1.5710 1.00000 264 -1.5240 1.00000 265 -1.4881 1.00000 266 -1.4750 1.00000 267 -1.4644 1.00000 268 -1.4270 1.00000 269 -1.4249 1.00000 270 -1.4152 1.00000 271 -1.4145 1.00000 272 -1.4008 1.00000 273 -1.3932 1.00000 274 -1.3146 1.00000 275 -1.3073 1.00000 276 -1.2975 1.00000 277 -1.2181 1.00000 278 -1.2075 1.00000 279 -1.2021 1.00000 280 -1.1990 1.00000 281 -1.1960 1.00000 282 -1.1919 1.00000 283 -1.1868 1.00000 284 -1.1654 1.00000 285 -1.1448 1.00000 286 -1.0873 1.00000 287 -1.0700 1.00000 288 -1.0514 1.00000 289 -1.0500 1.00000 290 -1.0489 1.00000 291 -1.0431 1.00000 292 -1.0365 1.00000 293 -1.0296 1.00000 294 -1.0253 1.00000 295 -1.0196 1.00000 296 -1.0123 1.00000 297 -1.0067 1.00000 298 -0.9966 1.00000 299 -0.9945 1.00000 300 -0.9879 1.00000 301 -0.9369 1.00000 302 -0.9137 1.00000 303 -0.8854 1.00000 304 -0.8396 1.00000 305 -0.7558 1.00000 306 -0.7463 1.00000 307 -0.7418 1.00000 308 -0.7370 1.00000 309 -0.7303 1.00000 310 -0.7213 1.00000 311 -0.6368 1.00000 312 -0.6296 1.00000 313 -0.6260 1.00000 314 -0.5596 1.00000 315 -0.5565 1.00000 316 -0.5523 1.00000 317 -0.5497 1.00000 318 -0.5414 1.00000 319 -0.5327 1.00000 320 -0.5205 1.00000 321 -0.5145 1.00000 322 -0.5072 1.00000 323 -0.4676 1.00000 324 -0.4535 1.00000 325 -0.4495 1.00000 326 -0.4461 1.00000 327 -0.4425 1.00000 328 -0.4404 1.00000 329 -0.4127 1.00000 330 -0.4068 1.00000 331 -0.4025 1.00000 332 -0.3975 1.00000 333 -0.3919 1.00001 334 -0.3906 1.00001 335 -0.3849 1.00002 336 -0.3819 1.00003 337 -0.3737 1.00008 338 -0.3715 1.00010 339 -0.3590 1.00039 340 -0.3537 1.00066 341 -0.3491 1.00101 342 -0.3210 1.00882 343 -0.2948 1.03006 344 -0.1152 -0.00481 345 -0.1081 -0.00283 346 -0.1041 -0.00203 347 -0.1012 -0.00160 348 -0.0943 -0.00086 349 -0.0887 -0.00051 350 -0.0574 -0.00002 351 -0.0521 -0.00001 352 -0.0440 -0.00000 353 0.2207 -0.00000 354 0.2260 -0.00000 355 0.2346 -0.00000 356 0.2412 -0.00000 357 0.2446 -0.00000 358 0.2485 -0.00000 359 0.4539 -0.00000 360 0.4569 -0.00000 361 0.4660 -0.00000 362 0.4705 -0.00000 363 0.4740 -0.00000 364 0.4775 -0.00000 365 0.5824 -0.00000 366 0.6121 -0.00000 367 0.6227 -0.00000 368 1.0018 -0.00000 369 1.0236 -0.00000 370 1.0988 -0.00000 371 1.2734 0.00000 372 1.4934 0.00000 373 1.5126 0.00000 374 1.5158 0.00000 375 1.5293 0.00000 376 1.5767 0.00000 377 1.6149 0.00000 378 2.5482 0.00000 379 2.5753 0.00000 380 2.6160 0.00000 381 2.6856 0.00000 382 2.7234 0.00000 383 2.7745 0.00000 384 3.0747 0.00000 385 3.0779 0.00000 386 3.0857 0.00000 387 3.5438 0.00000 388 3.5560 0.00000 389 3.5615 0.00000 390 3.7316 0.00000 391 3.7868 0.00000 392 3.8070 0.00000 393 3.8148 0.00000 394 3.8544 0.00000 395 3.8795 0.00000 396 4.0142 0.00000 397 4.0265 0.00000 398 4.0525 0.00000 399 4.4233 0.00000 400 4.4330 0.00000 401 4.4500 0.00000 402 4.6759 0.00000 403 4.7226 0.00000 404 4.7325 0.00000 405 4.8836 0.00000 406 5.0601 0.00000 407 5.2511 0.00000 408 5.3093 0.00000 409 5.3653 0.00000 410 5.3872 0.00000 411 5.4784 0.00000 412 5.6714 0.00000 413 5.7119 0.00000 414 5.7607 0.00000 415 5.7771 0.00000 416 5.8573 0.00000 417 5.8816 0.00000 418 5.8894 0.00000 419 5.9646 0.00000 420 6.0039 0.00000 421 6.0256 0.00000 422 6.0567 0.00000 423 6.1717 0.00000 424 6.2632 0.00000 425 6.3201 0.00000 426 6.3750 0.00000 427 6.4019 0.00000 428 6.4403 0.00000 429 6.4596 0.00000 430 6.4683 0.00000 431 6.4968 0.00000 432 6.5187 0.00000 433 6.5792 0.00000 434 6.6298 0.00000 435 6.6459 0.00000 436 6.6586 0.00000 437 6.7600 0.00000 438 6.8653 0.00000 439 6.9217 0.00000 440 6.9462 0.00000 441 6.9968 0.00000 442 7.0297 0.00000 443 7.3587 0.00000 444 7.4006 0.00000 445 7.4487 0.00000 446 7.5311 0.00000 447 7.5651 0.00000 448 7.6592 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 -6.695 0.000 -0.000 -0.012 -0.000 -6.792 0.000 -0.000 0.000 -6.576 -0.001 0.000 -0.011 0.000 -6.676 -0.001 -0.000 -0.001 -6.568 0.001 -0.000 -0.000 -0.001 -6.668 -0.012 0.000 0.001 -6.577 0.000 -0.012 0.000 0.001 -0.000 -0.011 -0.000 0.000 -6.695 -0.000 -0.010 -0.000 -6.792 0.000 -0.000 -0.012 -0.000 -6.873 0.000 -0.000 0.000 -6.676 -0.001 0.000 -0.010 0.000 -6.760 -0.001 -0.000 -0.001 -6.668 0.001 -0.000 -0.000 -0.001 -6.753 -0.012 0.000 0.001 -6.677 0.000 -0.012 0.000 0.001 -0.000 -0.010 -0.000 0.000 -6.792 -0.000 -0.010 -0.000 -0.000 0.000 -0.037 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.695 0.000 -0.000 -0.012 -0.000 -6.792 0.000 -0.000 0.000 -6.576 -0.001 0.000 -0.011 0.000 -6.676 -0.001 -0.000 -0.001 -6.568 0.001 -0.000 -0.000 -0.001 -6.668 -0.012 0.000 0.001 -6.577 0.000 -0.012 0.000 0.001 -0.000 -0.011 -0.000 0.000 -6.695 -0.000 -0.010 -0.000 -6.792 0.000 -0.000 -0.012 -0.000 -6.873 0.000 -0.000 0.000 -6.676 -0.001 0.000 -0.010 0.000 -6.760 -0.001 -0.000 -0.001 -6.668 0.001 -0.000 -0.000 -0.001 -6.753 -0.012 0.000 0.001 -6.677 0.000 -0.012 0.000 0.001 -0.000 -0.010 -0.000 0.000 -6.792 -0.000 -0.010 -0.000 -0.000 0.000 -0.037 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.137 -0.002 0.003 -0.227 -0.009 -2.109 0.002 -0.003 0.048 0.005 0.004 -0.001 0.001 0.001 -0.051 -0.000 -0.002 4.056 -0.017 0.002 -0.219 0.003 -2.237 0.008 0.002 0.052 -0.008 0.002 -0.265 -0.001 0.000 0.015 0.003 -0.017 4.331 0.010 -0.016 -0.003 0.008 -2.753 -0.005 0.011 0.864 -0.144 0.001 -0.325 -0.000 0.000 -0.227 0.002 0.010 4.022 0.001 0.056 0.002 -0.005 -2.218 0.001 0.008 -0.002 0.001 0.000 -0.265 -0.000 -0.009 -0.219 -0.016 0.001 3.147 0.005 0.043 0.011 0.001 -2.118 -0.004 -0.000 -0.050 0.001 0.001 0.003 -2.109 0.003 -0.003 0.056 0.005 2.711 -0.003 0.002 0.072 -0.002 -0.004 0.001 -0.001 -0.001 0.051 0.000 0.002 -2.237 0.008 0.002 0.043 -0.003 2.251 -0.002 -0.004 0.075 0.006 -0.001 0.250 0.002 -0.000 -0.017 -0.003 0.008 -2.753 -0.005 0.011 0.002 -0.002 2.950 0.002 -0.007 -0.751 0.100 -0.000 0.379 0.000 0.000 0.048 0.002 -0.005 -2.218 0.001 0.072 -0.004 0.002 2.244 -0.002 -0.007 0.001 -0.001 -0.001 0.251 0.000 0.005 0.052 0.011 0.001 -2.118 -0.002 0.075 -0.007 -0.002 2.720 0.003 0.000 0.049 -0.001 -0.001 -0.003 0.004 -0.008 0.864 0.008 -0.004 -0.004 0.006 -0.751 -0.007 0.003 2.317 -0.470 0.002 0.188 -0.001 -0.000 -0.001 0.002 -0.144 -0.002 -0.000 0.001 -0.001 0.100 0.001 0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000 0.001 -0.265 0.001 0.001 -0.050 -0.001 0.250 -0.000 -0.001 0.049 0.002 -0.000 0.280 0.000 -0.000 -0.014 0.001 -0.001 -0.325 0.000 0.001 -0.001 0.002 0.379 -0.001 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000 -0.051 0.000 -0.000 -0.265 0.001 0.051 -0.000 0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000 -0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.007 -0.000 -0.000 0.000 -0.000 -0.020 0.000 0.000 -0.017 0.005 -0.000 -0.009 0.000 -0.000 0.003 -0.000 0.000 0.015 -0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.73800 E6 (eV) : -19.9524 E8 (eV) : -17.7856 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389029.87271388473.40993************ -388.36871 -174.62484 -40.47960 Hartree399252.36305398805.22679************ -252.04538 -170.17169 12.72123 E(xc) -2991.14775 -2991.43973 -3010.34879 -0.51410 -0.08439 -0.23993 Local ************************806572.61456 614.98954 339.67503 20.57065 n-local 308.31954 307.25073 245.24471 0.17679 1.48228 -0.31224 augment 3336.21026 3336.45551 3450.45476 0.99757 -0.22281 -0.06739 Kinetic 9858.89819 9856.87180 10172.37208 24.66626 2.80590 7.93942 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.71694 -39.65782 -26.71494 0.02245 0.02394 -0.01721 ------------------------------------------------------------------------------------- Total -66.51315 -64.82483 4.86770 -0.07557 -1.11658 0.11492 in kB -34.45761 -33.58296 2.52175 -0.03915 -0.57845 0.05953 external pressure = -21.84 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.914E+00 0.197E+00 0.287E+04 0.902E+00 -.158E+00 -.287E+04 0.245E-01 -.424E-01 -.101E+01 -.756E-04 -.780E-04 -.488E-02 0.854E+00 -.161E+01 0.287E+04 -.816E+00 0.158E+01 -.287E+04 -.388E-01 0.363E-01 -.102E+01 0.993E-07 -.552E-04 -.481E-02 -.168E+00 -.112E+01 0.287E+04 0.190E+00 0.113E+01 -.287E+04 -.246E-01 -.682E-02 -.105E+01 -.977E-04 -.207E-03 -.484E-02 0.687E+00 -.294E+01 0.287E+04 -.691E+00 0.292E+01 -.287E+04 0.506E-02 0.274E-01 -.105E+01 0.168E-03 -.248E-03 -.491E-02 0.992E+00 0.248E+01 0.287E+04 -.100E+01 -.242E+01 -.287E+04 0.145E-01 -.594E-01 -.105E+01 0.188E-03 0.159E-03 -.469E-02 0.146E+00 0.117E+01 0.287E+04 -.150E+00 -.116E+01 -.286E+04 0.341E-02 -.163E-01 -.111E+01 0.664E-04 0.190E-03 -.494E-02 -.148E+01 0.282E+01 0.287E+04 0.147E+01 -.278E+01 -.287E+04 0.139E-01 -.514E-01 -.107E+01 -.218E-03 0.218E-03 -.485E-02 0.199E+01 0.108E+01 0.287E+04 -.196E+01 -.108E+01 -.287E+04 -.269E-01 -.540E-02 -.110E+01 0.228E-03 0.172E-03 -.466E-02 -.378E+00 -.272E+01 0.287E+04 0.360E+00 0.271E+01 -.287E+04 0.208E-01 0.130E-01 -.102E+01 0.137E-04 -.240E-03 -.502E-02 0.342E+00 -.121E+01 0.288E+04 -.367E+00 0.124E+01 -.287E+04 0.250E-01 -.268E-01 -.102E+01 0.887E-04 -.312E-03 -.474E-02 -.133E+01 -.935E+00 0.287E+04 0.131E+01 0.926E+00 -.287E+04 0.234E-01 0.239E-02 -.984E+00 -.182E-03 -.419E-04 -.488E-02 0.603E+00 -.205E+01 0.288E+04 -.605E+00 0.207E+01 -.288E+04 -.307E-02 -.169E-01 -.105E+01 0.837E-04 -.373E-03 -.478E-02 -.217E+01 0.157E+01 0.287E+04 0.216E+01 -.158E+01 -.287E+04 0.213E-01 0.628E-02 -.107E+01 -.260E-03 0.326E-03 -.490E-02 -.912E+00 0.165E+01 0.288E+04 0.922E+00 -.163E+01 -.288E+04 -.153E-01 -.225E-01 -.106E+01 -.114E-03 0.129E-03 -.469E-02 0.774E-01 0.159E+01 0.287E+04 -.599E-01 -.160E+01 -.287E+04 -.207E-01 0.321E-02 -.995E+00 -.352E-04 0.277E-03 -.470E-02 0.147E+01 0.127E+01 0.288E+04 -.147E+01 -.125E+01 -.288E+04 -.440E-02 -.214E-01 -.104E+01 0.146E-03 0.904E-04 -.453E-02 0.289E+00 -.206E+01 0.106E+04 -.293E+00 0.208E+01 -.106E+04 0.122E-02 -.298E-01 -.375E+00 0.197E-04 -.258E-03 -.171E-01 -.202E+01 0.461E+00 0.107E+04 0.204E+01 -.407E+00 -.106E+04 -.209E-01 -.549E-01 -.449E+00 0.112E-03 -.918E-04 -.170E-01 -.274E+01 -.350E+01 0.107E+04 0.278E+01 0.352E+01 -.107E+04 -.356E-01 -.808E-03 -.403E+00 -.111E-03 -.844E-04 -.171E-01 0.362E+01 0.599E+00 0.107E+04 -.361E+01 -.544E+00 -.107E+04 0.129E-02 -.565E-01 -.337E+00 0.198E-03 -.257E-03 -.169E-01 0.948E-01 0.142E+01 0.105E+04 -.736E-01 -.143E+01 -.105E+04 -.308E-01 0.133E-01 -.396E+00 -.155E-03 0.262E-03 -.171E-01 0.308E+01 0.419E+01 0.107E+04 -.300E+01 -.418E+01 -.106E+04 -.700E-01 0.771E-02 -.430E+00 -.179E-04 0.279E-03 -.169E-01 0.233E-01 -.204E+01 0.107E+04 0.706E-02 0.205E+01 -.107E+04 -.295E-01 -.373E-02 -.348E+00 0.134E-03 0.206E-03 -.169E-01 0.601E+00 0.270E+01 0.106E+04 -.553E+00 -.268E+01 -.106E+04 -.369E-01 -.228E-01 -.489E+00 0.357E-03 0.253E-03 -.167E-01 -.355E+01 0.338E+00 0.108E+04 0.352E+01 -.304E+00 -.108E+04 0.187E-01 -.277E-01 -.407E+00 -.241E-03 -.599E-04 -.170E-01 -.249E+00 -.568E+01 0.107E+04 0.242E+00 0.566E+01 -.107E+04 0.715E-02 0.124E-01 -.359E+00 0.964E-04 -.346E-03 -.171E-01 0.179E+01 0.730E+00 0.109E+04 -.181E+01 -.723E+00 -.108E+04 0.209E-01 -.363E-02 -.286E+00 -.667E-04 -.222E-03 -.170E-01 0.259E+01 -.489E+01 0.107E+04 -.262E+01 0.489E+01 -.107E+04 0.364E-01 -.151E-02 -.359E+00 -.538E-05 -.532E-03 -.171E-01 -.302E+01 0.416E+01 0.106E+04 0.298E+01 -.416E+01 -.106E+04 0.331E-01 0.728E-02 -.436E+00 -.829E-04 0.330E-03 -.169E-01 -.222E+00 0.397E+00 0.105E+04 0.193E+00 -.436E+00 -.105E+04 0.344E-01 0.455E-01 -.429E+00 -.219E-03 0.117E-03 -.170E-01 -.336E+00 0.584E+01 0.107E+04 0.303E+00 -.586E+01 -.107E+04 0.218E-01 0.243E-01 -.430E+00 -.255E-03 0.322E-03 -.170E-01 0.269E+00 -.276E+01 0.105E+04 -.289E+00 0.267E+01 -.105E+04 0.193E-01 0.923E-01 -.538E+00 0.242E-03 0.806E-04 -.170E-01 0.803E+01 0.157E+02 -.741E+03 -.803E+01 -.157E+02 0.741E+03 0.367E-01 0.717E-01 0.321E+00 -.729E-04 0.163E-03 -.173E-01 0.138E+02 -.538E+01 -.732E+03 -.138E+02 0.537E+01 0.732E+03 0.603E-01 0.879E-02 0.393E+00 0.157E-04 -.433E-03 -.174E-01 0.832E+01 0.818E+01 -.770E+03 -.838E+01 -.818E+01 0.770E+03 0.864E-01 0.138E-01 0.382E+00 -.511E-04 -.186E-04 -.172E-01 0.190E+01 -.379E+01 -.773E+03 -.193E+01 0.378E+01 0.773E+03 0.344E-01 0.973E-02 0.400E+00 0.989E-04 -.442E-03 -.172E-01 0.163E+01 0.127E+02 -.785E+03 -.164E+01 -.128E+02 0.785E+03 0.244E-01 0.697E-01 0.353E+00 -.466E-04 0.313E-03 -.171E-01 -.496E+01 -.561E+01 -.789E+03 0.498E+01 0.561E+01 0.789E+03 -.173E-01 0.175E-01 0.392E+00 -.108E-03 -.310E-04 -.171E-01 0.179E+01 0.526E+01 -.788E+03 -.180E+01 -.530E+01 0.788E+03 0.724E-03 0.430E-01 0.356E+00 -.221E-03 0.329E-03 -.172E-01 0.628E+01 -.557E+01 -.780E+03 -.627E+01 0.564E+01 0.780E+03 -.436E-02 -.819E-01 0.406E+00 0.140E-04 -.974E-04 -.170E-01 -.163E+02 -.540E+01 -.742E+03 0.163E+02 0.541E+01 0.741E+03 -.173E-01 -.497E-01 0.334E+00 -.221E-03 -.273E-03 -.170E-01 -.748E+01 0.140E+02 -.736E+03 0.757E+01 -.141E+02 0.736E+03 -.108E+00 0.560E-01 0.420E+00 -.230E-04 0.220E-03 -.170E-01 -.739E-01 -.661E+01 -.710E+03 0.801E-01 0.663E+01 0.710E+03 -.326E-01 -.534E-01 0.264E+00 0.103E-03 -.256E-03 -.172E-01 -.807E+01 0.481E+01 -.773E+03 0.813E+01 -.494E+01 0.773E+03 -.100E+00 0.150E+00 0.416E+00 0.145E-03 -.357E-04 -.168E-01 -.577E+01 -.154E+02 -.752E+03 0.576E+01 0.156E+02 0.752E+03 0.855E-02 -.163E+00 0.439E+00 -.903E-04 -.741E-04 -.171E-01 -.887E+00 -.158E+01 -.795E+03 0.884E+00 0.157E+01 0.795E+03 0.825E-03 0.121E-01 0.335E+00 0.126E-03 0.369E-03 -.168E-01 0.485E+01 -.175E+02 -.773E+03 -.486E+01 0.175E+02 0.773E+03 0.935E-02 0.168E-01 0.263E+00 0.184E-03 -.782E-04 -.169E-01 -.249E+01 0.582E+01 -.791E+03 0.251E+01 -.584E+01 0.791E+03 -.319E-01 0.362E-01 0.340E+00 0.141E-03 0.350E-03 -.167E-01 0.120E+02 0.551E+02 -.241E+04 -.123E+02 -.558E+02 0.241E+04 0.294E+00 0.716E+00 0.200E+01 0.287E-03 0.108E-03 -.537E-02 0.230E+02 0.538E+02 -.261E+04 -.230E+02 -.541E+02 0.261E+04 0.258E-01 0.247E+00 0.965E+00 0.314E-04 0.279E-03 -.489E-02 0.619E+02 0.504E+02 -.251E+04 -.624E+02 -.512E+02 0.250E+04 0.551E+00 0.805E+00 0.219E+01 -.377E-04 -.147E-03 -.543E-02 -.117E+02 0.589E+02 -.259E+04 0.118E+02 -.590E+02 0.258E+04 -.245E-01 0.172E+00 0.999E+00 0.225E-03 0.310E-03 -.488E-02 0.198E+02 -.743E+02 -.246E+04 -.195E+02 0.752E+02 0.246E+04 -.264E+00 -.845E+00 0.219E+01 0.289E-03 -.106E-03 -.525E-02 0.103E+02 -.235E+02 -.263E+04 -.103E+02 0.235E+02 0.263E+04 0.729E-01 -.268E-01 0.872E+00 0.200E-03 0.269E-03 -.469E-02 0.472E+02 -.257E+02 -.257E+04 -.476E+02 0.260E+02 0.257E+04 0.408E+00 -.240E+00 0.120E+01 0.948E-04 -.170E-03 -.520E-02 0.647E+01 0.631E+01 -.265E+04 -.650E+01 -.630E+01 0.265E+04 0.381E-01 0.125E-01 0.977E+00 0.124E-03 0.159E-03 -.481E-02 0.115E+02 0.156E+02 -.265E+04 -.115E+02 -.157E+02 0.265E+04 0.629E-01 0.138E+00 0.942E+00 -.311E-03 0.175E-03 -.504E-02 0.856E+00 0.116E+02 -.263E+04 -.899E+00 -.116E+02 0.263E+04 0.191E-01 0.499E-02 0.953E+00 -.138E-03 -.386E-03 -.506E-02 -.233E+02 0.164E+02 -.264E+04 0.234E+02 -.165E+02 0.264E+04 -.851E-02 0.100E+00 0.918E+00 0.519E-04 0.165E-03 -.484E-02 -.717E+02 0.248E+02 -.251E+04 0.721E+02 -.250E+02 0.251E+04 -.380E+00 0.181E+00 0.783E+00 -.122E-03 -.104E-03 -.523E-02 -.120E+02 -.213E+02 -.264E+04 0.121E+02 0.214E+02 0.264E+04 -.626E-01 -.848E-01 0.913E+00 -.278E-03 -.422E-04 -.491E-02 -.362E+02 -.751E+02 -.245E+04 0.368E+02 0.755E+02 0.245E+04 -.518E+00 -.486E+00 0.295E+00 -.113E-03 -.318E-03 -.547E-02 -.434E+01 -.471E+02 -.263E+04 0.438E+01 0.473E+02 0.263E+04 -.535E-01 -.150E+00 0.871E+00 -.445E-04 0.125E-03 -.485E-02 -.343E+02 -.255E+02 -.262E+04 0.344E+02 0.256E+02 0.262E+04 -.991E-01 -.915E-01 0.886E+00 -.290E-03 -.331E-03 -.489E-02 -.558E+02 0.631E+02 -.280E+03 0.599E+02 -.700E+02 0.281E+03 -.414E+01 0.672E+01 -.102E+01 0.121E-04 -.221E-04 0.415E-03 -.535E+02 -.511E+02 -.268E+03 0.568E+02 0.547E+02 0.264E+03 -.373E+01 -.345E+01 0.406E+01 0.852E-05 -.163E-04 0.334E-03 -.365E+02 0.325E+02 -.317E+03 0.430E+02 -.360E+02 0.320E+03 -.668E+01 0.361E+01 -.264E+01 0.573E-04 -.287E-04 0.446E-03 0.147E+02 -.927E+02 -.330E+03 -.147E+02 0.101E+03 0.333E+03 -.104E+00 -.805E+01 -.256E+01 0.196E-04 0.349E-04 0.448E-03 -.165E+02 -.103E+03 -.173E+04 -.185E+02 0.114E+03 0.175E+04 0.353E+02 -.116E+02 -.122E+02 0.428E-04 -.560E-04 0.249E-02 0.156E+03 -.438E+01 -.182E+04 -.189E+03 -.175E+02 0.180E+04 0.337E+02 0.216E+02 0.213E+02 0.118E-03 -.755E-04 0.265E-02 -.190E+03 0.269E+03 -.158E+04 0.212E+03 -.308E+03 0.156E+04 -.228E+02 0.387E+02 0.157E+02 -.302E-04 -.111E-04 0.259E-02 0.259E+03 0.359E+01 -.159E+04 -.307E+03 -.364E+01 0.160E+04 0.486E+02 -.112E+00 -.750E+01 0.360E-04 -.529E-04 0.269E-02 -.152E+03 -.159E+03 -.166E+04 0.157E+03 0.166E+03 0.167E+04 -.453E+01 -.693E+01 -.505E+01 -.108E-04 -.540E-04 0.264E-02 ----------------------------------------------------------------------------------------------- -.756E+02 -.409E+02 -.996E+01 -.853E-13 -.284E-13 -.819E-11 0.756E+02 0.409E+02 0.106E+02 0.219E-03 -.286E-03 -.688E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99930 6.36548 0.02078 0.012192 -0.002852 -0.011978 9.61747 8.76421 0.01872 -0.000627 0.004649 -0.008677 8.23068 6.36574 0.02161 -0.002573 -0.001014 -0.037947 6.84094 8.76526 0.02833 0.001373 0.004272 -0.022304 12.38408 3.96495 0.02296 0.005765 -0.002785 -0.020760 11.00094 1.56131 0.03534 -0.001083 -0.005299 -0.015956 9.61556 3.96374 0.02558 0.007316 -0.004483 -0.030307 2.68638 1.56475 0.02532 -0.000893 -0.003656 -0.021412 15.15689 8.76540 0.03199 0.003080 -0.001226 -0.011011 13.76927 6.36700 0.01661 -0.000080 -0.000871 -0.012628 12.38490 8.76504 0.02282 0.004560 -0.006583 0.001396 5.45655 6.36563 0.01523 -0.004942 0.000356 -0.028919 8.22800 1.56131 0.02928 0.005639 -0.007835 -0.019260 6.84483 3.96180 0.02088 -0.005479 0.001021 -0.045050 5.45818 1.56179 0.02565 -0.003166 -0.005457 -0.013705 4.07033 3.96272 0.01462 -0.002452 0.000907 -0.030587 12.38604 7.16129 2.32011 -0.003054 -0.006860 -0.009176 11.00383 4.75739 2.31838 -0.004408 -0.001575 -0.026103 9.61849 7.16334 2.31492 -0.001691 0.014636 -0.028830 13.76962 4.75998 2.30652 0.009433 -0.001920 -0.012409 11.00241 9.55898 2.32557 -0.009672 -0.000009 -0.007442 4.07323 2.35872 2.31715 0.007215 0.013515 -0.006028 8.23199 9.56614 2.31334 0.001226 -0.002226 0.005070 12.38914 2.35666 2.32441 0.011424 0.003772 -0.023450 8.23054 4.75810 2.30769 -0.006822 0.006266 -0.042012 6.84084 7.16201 2.30980 0.000199 -0.001865 -0.017662 5.45361 4.75750 2.29795 0.004252 0.003303 0.002171 15.15602 7.16022 2.31501 0.008480 -0.005930 -0.012902 9.61731 2.35340 2.32301 0.000526 -0.000585 -0.031661 13.77064 9.55848 2.32890 0.004634 0.006536 -0.012597 6.84334 2.35523 2.31953 -0.010956 0.002405 -0.026606 16.54410 9.55574 2.33734 0.000089 -0.001291 -0.018971 5.45236 3.14647 4.55977 0.033271 0.028107 -0.002740 4.06272 5.55261 4.54410 0.018241 0.006489 -0.004262 2.67713 3.14977 4.57111 0.029730 0.011968 -0.001786 12.38121 5.55094 4.57277 0.001341 -0.005277 -0.020546 6.84026 0.75120 4.58858 0.016948 0.017681 -0.022787 11.00078 7.95653 4.58605 0.000482 0.012051 -0.024176 4.07025 0.75858 4.58562 0.000363 0.002996 -0.029362 13.77126 7.96268 4.57931 0.007168 -0.011306 -0.004156 9.62394 5.55840 4.55528 0.014044 -0.040916 -0.051433 8.23887 3.14593 4.55436 -0.012542 0.023731 0.004639 6.84420 5.55845 4.53644 -0.025680 -0.029693 -0.030821 11.01193 3.13973 4.57512 -0.040107 0.028325 -0.018773 8.22970 7.98327 4.55488 -0.002136 0.013659 -0.071672 1.29961 0.75490 4.59148 -0.002186 0.004205 -0.023071 5.45761 7.95727 4.58423 -0.003548 -0.019353 -0.019732 9.61851 0.74929 4.59430 -0.013972 0.022190 -0.027291 6.83980 3.94081 6.80330 0.003149 -0.003878 -0.006675 5.45346 1.54421 6.88831 0.010028 0.009539 -0.030914 4.04848 3.93951 6.82494 0.034505 0.012114 0.051342 8.22935 1.54489 6.87522 0.003397 0.035796 0.016553 5.45301 6.35512 6.81936 -0.002235 -0.007956 0.053517 15.15222 8.75107 6.89664 0.003558 0.018768 -0.022468 13.75321 6.35851 6.84125 0.002478 0.000777 0.019131 12.38268 8.75368 6.89281 0.005584 0.018143 -0.009330 2.67751 1.54577 6.88946 0.009662 0.012212 -0.011308 12.38238 3.94988 6.88308 -0.024051 0.003430 -0.040156 10.99837 1.54677 6.89876 -0.003900 0.018462 -0.039078 9.63202 3.94811 6.83026 -0.017004 -0.001701 0.019768 9.61712 8.76427 6.88563 0.008748 0.004014 -0.016912 8.24992 6.39436 6.77790 -0.018745 -0.078459 0.049037 6.84510 8.76062 6.88895 -0.015320 0.001624 -0.027766 11.00323 6.35815 6.88621 -0.000746 -0.017411 -0.047230 8.29713 4.10595 9.44978 -0.051991 -0.152621 -0.493326 8.34850 5.46616 8.68104 -0.409449 0.097972 0.351092 5.54246 4.85069 9.58277 -0.212606 0.169814 -0.050481 4.75041 6.18701 9.55335 -0.063232 0.310257 0.197821 7.76971 4.93281 9.33074 0.341130 0.255817 -0.399440 4.71344 5.26735 9.24978 0.270155 -0.349426 0.092272 8.45919 3.21149 10.98173 -0.256230 -0.120688 0.643432 6.34929 4.36563 11.71090 0.247656 -0.163141 -0.073766 7.79524 4.40019 11.53681 0.084534 -0.135634 0.720568 ----------------------------------------------------------------------------------- total drift: -0.000374 0.000151 -0.002509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7534998512 eV energy without entropy= -454.7519028304 energy(sigma->0) = -454.75296751 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.202 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.202 7.792 5 0.376 0.214 7.202 7.792 6 0.377 0.214 7.202 7.793 7 0.376 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.838 24 0.367 0.275 7.196 7.837 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.198 7.839 28 0.365 0.274 7.198 7.837 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.197 7.836 31 0.366 0.274 7.197 7.838 32 0.366 0.274 7.196 7.836 33 0.367 0.276 7.194 7.837 34 0.366 0.275 7.200 7.841 35 0.367 0.276 7.195 7.838 36 0.365 0.273 7.199 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.272 7.200 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.837 41 0.367 0.275 7.199 7.841 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.199 7.843 44 0.367 0.275 7.199 7.841 45 0.367 0.275 7.203 7.845 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.199 7.837 49 0.369 0.214 7.218 7.802 50 0.374 0.213 7.206 7.793 51 0.368 0.214 7.209 7.792 52 0.375 0.214 7.203 7.793 53 0.366 0.217 7.209 7.792 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.215 7.202 7.793 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.203 7.791 60 0.378 0.218 7.213 7.809 61 0.376 0.216 7.202 7.795 62 0.386 0.230 7.222 7.838 63 0.375 0.214 7.205 7.794 64 0.374 0.215 7.205 7.794 65 1.159 0.692 0.376 2.227 66 1.131 0.652 0.325 2.109 67 1.154 0.623 0.344 2.121 68 1.186 0.639 0.357 2.182 69 0.150 0.636 0.000 0.786 70 0.148 0.639 0.000 0.786 71 0.154 0.625 0.000 0.779 72 0.155 0.623 0.000 0.778 73 0.525 0.688 0.107 1.320 -------------------------------------------------- tot 29.47 21.47 462.39 513.33 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 0.000 0.000 68 -0.000 -0.000 0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 0.000 0.000 0.000 71 -0.000 0.000 -0.000 0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6545.875 User time (sec): 5277.084 System time (sec): 1268.791 Elapsed time (sec): 6550.929 Maximum memory used (kb): 214944. Average memory used (kb): N/A Minor page faults: 220133 Major page faults: 8 Voluntary context switches: 3640