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 2024.09.28 17:39:09 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77 42 2.77 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 44 2.77 33 2.77 41 2.77 43 2.78 49 2.79 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 45 2.78 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 28 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 47 2.76 42 2.77 44 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 68 2.76 34 2.78 43 2.79 49 2.79 55 2.79 62 2.79 51 2.79 54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 61 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80 62 2.80 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 0.412 0.666 0.234- 66 2.26 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.540 0.404 0.320- 69 0.99 66 1.55 66 0.452 0.557 0.303- 69 0.95 65 1.55 62 2.26 49 2.72 67 0.251 0.503 0.327- 70 0.97 68 1.54 68 0.105 0.634 0.325- 70 0.97 67 1.54 53 2.76 69 0.443 0.484 0.317- 66 0.95 65 0.99 70 0.152 0.533 0.322- 68 0.97 67 0.97 71 0.596 0.386 0.382- 72 0.333 0.517 0.398- 73 0.475 0.407 0.408- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660951400 0.663121260 0.000620400 0.411157840 0.913053140 0.000459150 0.411107660 0.663142500 0.000517810 0.160873770 0.913181490 0.000684580 0.911029160 0.412926940 0.000672560 0.911316510 0.162760920 0.000963400 0.661232520 0.412896030 0.000648670 0.161210690 0.163167900 0.000804000 0.910926500 0.913059580 0.000827480 0.910678530 0.663181800 0.000493420 0.660990220 0.912907310 0.000687570 0.160856440 0.663128430 0.000383620 0.661207190 0.162633690 0.000831950 0.411266000 0.412774740 0.000538250 0.411146650 0.162863520 0.000957640 0.161115070 0.412810420 0.000645630 0.744577920 0.745958040 0.079762230 0.745037410 0.495728690 0.079606450 0.494688100 0.746320620 0.079537520 0.994699070 0.495955360 0.079506590 0.494809650 0.995878600 0.079916620 0.245197160 0.246465760 0.080177150 0.244719240 0.996687010 0.079548700 0.995394800 0.246003240 0.079952370 0.494910820 0.495833590 0.079311200 0.244451390 0.746146620 0.079286370 0.244790180 0.495802850 0.079337540 0.994554300 0.745848420 0.079509990 0.745031020 0.245590760 0.079743160 0.744494360 0.995940760 0.079974220 0.494677650 0.245988080 0.079904980 0.994806410 0.995853490 0.080062620 0.328630880 0.329272310 0.157839160 0.077935190 0.578850990 0.156717000 0.078624170 0.328966920 0.157804270 0.828182550 0.578489420 0.157290300 0.578043300 0.079039320 0.157863250 0.578057360 0.829196190 0.157625460 0.328033390 0.079531500 0.157789910 0.827891390 0.829648690 0.157418460 0.579014750 0.578908880 0.156830540 0.579190840 0.328530980 0.157016730 0.328512410 0.579390860 0.156353800 0.829689560 0.327755240 0.157291300 0.326982530 0.831296670 0.156670190 0.078211370 0.079425350 0.157815710 0.077882930 0.829656320 0.157288200 0.828434140 0.078954410 0.157828450 0.411714740 0.411956840 0.235289440 0.411654170 0.161168820 0.237167390 0.159412800 0.412774900 0.236346000 0.662033790 0.161666020 0.236796900 0.160932020 0.663987210 0.234599340 0.911126670 0.912481100 0.237048160 0.909701130 0.663280610 0.235622220 0.661325180 0.912394890 0.237036640 0.161369920 0.161811500 0.237169050 0.911207240 0.412091890 0.236773570 0.911746820 0.161827660 0.237163430 0.663906000 0.411926940 0.235388770 0.411373780 0.913064250 0.236808020 0.412030330 0.665643410 0.234333580 0.161483780 0.913002330 0.236775850 0.661680940 0.662628120 0.236719620 0.539985500 0.404488990 0.319535180 0.451725900 0.557470110 0.303053220 0.250607810 0.502569410 0.326597380 0.104724380 0.633862910 0.325252530 0.443313090 0.483773030 0.316660090 0.152400900 0.533052450 0.321957030 0.595875490 0.385676320 0.382407270 0.332873810 0.516546070 0.398369290 0.474735570 0.406648010 0.407594860 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66095140 0.66312126 0.00062040 0.41115784 0.91305314 0.00045915 0.41110766 0.66314250 0.00051781 0.16087377 0.91318149 0.00068458 0.91102916 0.41292694 0.00067256 0.91131651 0.16276092 0.00096340 0.66123252 0.41289603 0.00064867 0.16121069 0.16316790 0.00080400 0.91092650 0.91305958 0.00082748 0.91067853 0.66318180 0.00049342 0.66099022 0.91290731 0.00068757 0.16085644 0.66312843 0.00038362 0.66120719 0.16263369 0.00083195 0.41126600 0.41277474 0.00053825 0.41114665 0.16286352 0.00095764 0.16111507 0.41281042 0.00064563 0.74457792 0.74595804 0.07976223 0.74503741 0.49572869 0.07960645 0.49468810 0.74632062 0.07953752 0.99469907 0.49595536 0.07950659 0.49480965 0.99587860 0.07991662 0.24519716 0.24646576 0.08017715 0.24471924 0.99668701 0.07954870 0.99539480 0.24600324 0.07995237 0.49491082 0.49583359 0.07931120 0.24445139 0.74614662 0.07928637 0.24479018 0.49580285 0.07933754 0.99455430 0.74584842 0.07950999 0.74503102 0.24559076 0.07974316 0.74449436 0.99594076 0.07997422 0.49467765 0.24598808 0.07990498 0.99480641 0.99585349 0.08006262 0.32863088 0.32927231 0.15783916 0.07793519 0.57885099 0.15671700 0.07862417 0.32896692 0.15780427 0.82818255 0.57848942 0.15729030 0.57804330 0.07903932 0.15786325 0.57805736 0.82919619 0.15762546 0.32803339 0.07953150 0.15778991 0.82789139 0.82964869 0.15741846 0.57901475 0.57890888 0.15683054 0.57919084 0.32853098 0.15701673 0.32851241 0.57939086 0.15635380 0.82968956 0.32775524 0.15729130 0.32698253 0.83129667 0.15667019 0.07821137 0.07942535 0.15781571 0.07788293 0.82965632 0.15728820 0.82843414 0.07895441 0.15782845 0.41171474 0.41195684 0.23528944 0.41165417 0.16116882 0.23716739 0.15941280 0.41277490 0.23634600 0.66203379 0.16166602 0.23679690 0.16093202 0.66398721 0.23459934 0.91112667 0.91248110 0.23704816 0.90970113 0.66328061 0.23562222 0.66132518 0.91239489 0.23703664 0.16136992 0.16181150 0.23716905 0.91120724 0.41209189 0.23677357 0.91174682 0.16182766 0.23716343 0.66390600 0.41192694 0.23538877 0.41137378 0.91306425 0.23680802 0.41203033 0.66564341 0.23433358 0.16148378 0.91300233 0.23677585 0.66168094 0.66262812 0.23671962 0.53998550 0.40448899 0.31953518 0.45172590 0.55747011 0.30305322 0.25060781 0.50256941 0.32659738 0.10472438 0.63386291 0.32525253 0.44331309 0.48377303 0.31666009 0.15240090 0.53305245 0.32195703 0.59587549 0.38567632 0.38240727 0.33287381 0.51654607 0.39836929 0.47473557 0.40664801 0.40759486 position of ions in cartesian coordinates (Angst): 11.00388063 6.36698298 0.01802412 9.61992933 8.76671305 0.01333941 8.23400602 6.36718692 0.01504363 6.84576658 8.76794541 0.01988870 12.38952801 3.96473309 0.01953949 11.00593118 1.56275491 0.02798909 9.61988650 3.96443630 0.01884543 2.69183965 1.56666255 0.02335814 15.16084977 8.76677488 0.02404029 13.77291575 6.36756426 0.01433504 12.38898733 8.76531286 0.01997557 5.45941798 6.36705182 0.01114509 8.23228907 1.56153331 0.02417015 6.84786053 3.96327173 0.01563746 5.46116713 1.56374003 0.02782175 4.07466018 3.96361432 0.01875711 12.39024092 7.16234335 2.31728514 11.00820152 4.75975711 2.31275935 9.62174762 7.16582467 2.31075677 13.77743171 4.76193349 2.30985818 11.00650725 9.56196473 2.32177054 4.08474664 2.36644999 2.32933957 8.23826147 9.56972671 2.31108158 12.39954829 2.36200909 2.32280916 8.23565474 4.76076431 2.30418163 6.84643389 7.16415401 2.30346026 5.46242202 4.76046916 2.30494687 15.16109617 7.16129083 2.30995696 9.62150374 2.35804865 2.31673111 13.77508104 9.56256156 2.32344396 6.84806369 2.36186353 2.32143237 16.54978172 9.56172363 2.32601219 5.46880180 3.16152010 4.58560825 4.07289072 5.55785891 4.55300679 2.69530969 3.15858789 4.58459461 12.38880322 5.55438728 4.56966254 6.84685825 0.75889892 4.58630812 11.00547073 7.96155748 4.57939975 4.07775196 0.76362460 4.58417742 13.77786384 7.96590218 4.57338590 9.62863019 5.55841474 4.55630541 8.24262529 3.15440220 4.56171467 6.85400784 5.56304249 4.54245496 11.01557906 3.14695390 4.56969159 8.23347330 7.98172532 4.55164685 1.30741198 0.76260540 4.58492697 5.46263796 7.96597544 4.56960153 9.62244556 0.75808365 4.58529710 6.84830168 3.95541864 6.83572567 5.45739947 1.54746831 6.89028464 4.05559038 3.96327327 6.86642128 8.23608927 1.55224219 6.87952101 5.46501653 6.37529743 6.81567660 15.15986226 8.76122059 6.88682072 13.76262716 6.36851299 6.84539373 12.38986043 8.76039284 6.88648604 2.68608588 1.55363902 6.89033287 12.38687331 3.95671532 6.87884322 11.00552850 1.55379418 6.89016959 9.64415500 3.95513155 6.83861144 9.62238502 8.76681972 6.87984408 8.25809924 6.39119950 6.80795563 6.85153653 8.76622520 6.87890946 11.00923527 6.36224808 6.87727584 8.22902901 3.88371580 9.28326758 8.09854681 5.35256961 8.80442690 5.56443158 4.82543853 9.48844152 4.67485556 6.08605787 9.44937039 7.59673881 4.64496441 9.19973928 4.64460265 5.11812256 9.35362817 8.74438862 3.70308526 11.10985342 6.55398533 4.95963595 11.57358860 7.51757804 3.90444571 11.84161366 -------------------------------------------------------------------------------------------------------- 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 4620 (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) : 0.4225780E+04 (-0.2538557E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.895035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741352 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403245.70720086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72578291 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00069291 eigenvalues EBANDS = 2466.67006651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.77997137 eV energy without entropy = 4225.77927847 energy(sigma->0) = 4225.77974040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329653E+04 (-0.3927936E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.895035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741352 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403245.70720086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72578291 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00412070 eigenvalues EBANDS = -1862.97861454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.87352328 eV energy without entropy = -103.86940259 energy(sigma->0) = -103.87214972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3231517E+03 (-0.3019227E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.895035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741352 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403245.70720086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72578291 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01020553 eigenvalues EBANDS = -2186.14464514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.02522766 eV energy without entropy = -427.03543319 energy(sigma->0) = -427.02862950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8473146E+01 (-0.8373882E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.895035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741352 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403245.70720086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72578291 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01105757 eigenvalues EBANDS = -2194.61864307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.49837354 eV energy without entropy = -435.50943111 energy(sigma->0) = -435.50205940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2894353E+00 (-0.2886878E+00) number of electron 674.0000009 magnetization 69.8712096 augmentation part 188.3464665 magnetization 53.6374193 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.895035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99706E+01 rms(broyden)= 0.99701E+01 rms(prec ) = 0.10047E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741352 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403245.70720086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72578291 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01112977 eigenvalues EBANDS = -2194.90815055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.78780883 eV energy without entropy = -435.79893860 energy(sigma->0) = -435.79151875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4626372E+02 (-0.1115768E+02) number of electron 674.0000009 magnetization 67.2338808 augmentation part 199.4448208 magnetization 50.5255630 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.854091 electrons x Angstroem Tr[quadrupol] -14395.693545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021341 eV added-field ion interaction 9.729250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73522E+01 rms(broyden)= 0.73515E+01 rms(prec ) = 0.79171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.36019051 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402406.04683090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28030575 PAW double counting = 52093.13833911 -50385.11045223 entropy T*S EENTRO = 0.00808045 eigenvalues EBANDS = -2912.73501385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.52408848 eV energy without entropy = -389.53216893 energy(sigma->0) = -389.52678196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11371 total energy-change (2. order) :-0.4326128E+03 (-0.4601003E+02) number of electron 674.0000008 magnetization 65.7566052 augmentation part 181.1138602 magnetization 45.7729894 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.658915 electrons x Angstroem Tr[quadrupol] -14401.825712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.297194 eV added-field ion interaction -354.000645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15167E+02 rms(broyden)= 0.15167E+02 rms(prec ) = 0.20517E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5930 1.0450 0.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 998.35444312 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403214.27135778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99439250 PAW double counting = 55900.35359884 -54224.01121328 entropy T*S EENTRO = 0.00874156 eigenvalues EBANDS = -2133.14677128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -822.13687364 eV energy without entropy = -822.14561520 energy(sigma->0) = -822.13978750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.3250994E+03 (-0.1144864E+02) number of electron 674.0000009 magnetization 62.8818121 augmentation part 195.6230670 magnetization 50.8994352 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.124826 electrons x Angstroem Tr[quadrupol] -14410.688043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.132082 eV added-field ion interaction 93.940827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91634E+01 rms(broyden)= 0.91631E+01 rms(prec ) = 0.10276E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6177 1.3758 0.3179 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.46102668 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402966.86121953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.52745648 PAW double counting = 57832.11490578 -56180.07034862 entropy T*S EENTRO = -0.00804536 eigenvalues EBANDS = -2479.78258734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.03751923 eV energy without entropy = -497.02947387 energy(sigma->0) = -497.03483744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.7197113E+02 (-0.6632511E+01) number of electron 674.0000009 magnetization 60.0569270 augmentation part 199.6015304 magnetization 50.0667927 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.565695 electrons x Angstroem Tr[quadrupol] -14388.485070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009362 eV added-field ion interaction -19.946549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60718E+01 rms(broyden)= 0.60714E+01 rms(prec ) = 0.82857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 1.6901 0.6779 0.3668 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.69637078 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402341.77010564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.14574489 PAW double counting = 60672.31546538 -59050.84744595 entropy T*S EENTRO = -0.00094582 eigenvalues EBANDS = -2893.18676506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.06638874 eV energy without entropy = -425.06544292 energy(sigma->0) = -425.06607346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10299 total energy-change (2. order) : 0.4477148E+02 (-0.3917335E+01) number of electron 674.0000009 magnetization 58.0173258 augmentation part 200.1436953 magnetization 43.2162081 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.200949 electrons x Angstroem Tr[quadrupol] -14416.364775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.141716 eV added-field ion interaction -103.873096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36381E+01 rms(broyden)= 0.36380E+01 rms(prec ) = 0.52164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7150 1.8167 0.6436 0.6436 0.3494 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.63747016 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403002.99600370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.59211333 PAW double counting = 61231.99745803 -59604.35616220 entropy T*S EENTRO = -0.00923700 eigenvalues EBANDS = -2113.74183608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.29490477 eV energy without entropy = -380.28566777 energy(sigma->0) = -380.29182577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.7838355E+01 (-0.2281061E+01) number of electron 674.0000010 magnetization 56.2569040 augmentation part 200.2713956 magnetization 40.2011009 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.511416 electrons x Angstroem Tr[quadrupol] -14428.934097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007651 eV added-field ion interaction -25.661979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46348E+01 rms(broyden)= 0.46342E+01 rms(prec ) = 0.60200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 2.1253 0.6775 0.4737 0.4737 0.1225 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.98265071 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403196.17052372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.93524894 PAW double counting = 61769.32994934 -60143.67176579 entropy T*S EENTRO = -0.01496774 eigenvalues EBANDS = -2005.10514376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.13325934 eV energy without entropy = -388.11829160 energy(sigma->0) = -388.12827009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.1195032E+02 (-0.6368611E+00) number of electron 674.0000010 magnetization 55.4462518 augmentation part 200.3718485 magnetization 39.5120827 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.088004 electrons x Angstroem Tr[quadrupol] -14423.729261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -4.153310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30953E+01 rms(broyden)= 0.30952E+01 rms(prec ) = 0.39645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6585 2.0208 0.5903 0.5903 0.5097 0.5097 0.1222 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.49874530 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403085.15362527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.79534541 PAW double counting = 62510.34843176 -60893.25656624 entropy T*S EENTRO = 0.00220236 eigenvalues EBANDS = -2115.99876069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.18293469 eV energy without entropy = -376.18513705 energy(sigma->0) = -376.18366881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) : 0.2851842E+01 (-0.3693171E+00) number of electron 674.0000010 magnetization 54.6002796 augmentation part 201.1585955 magnetization 38.4918757 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.312359 electrons x Angstroem Tr[quadrupol] -14414.761731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002854 eV added-field ion interaction 11.945800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21790E+01 rms(broyden)= 0.21790E+01 rms(prec ) = 0.28246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6288 2.0514 0.6225 0.6225 0.5646 0.1223 0.3997 0.3997 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.59522748 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402868.58332347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08622380 PAW double counting = 62212.15437413 -60593.84547236 entropy T*S EENTRO = 0.00068739 eigenvalues EBANDS = -2345.32010195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.33109230 eV energy without entropy = -373.33177969 energy(sigma->0) = -373.33132143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.5045829E+00 (-0.1748881E+00) number of electron 674.0000010 magnetization 53.0058638 augmentation part 201.1783236 magnetization 37.3733315 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.443768 electrons x Angstroem Tr[quadrupol] -14409.655976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005761 eV added-field ion interaction 15.647378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13637E+01 rms(broyden)= 0.13636E+01 rms(prec ) = 0.15322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6304 2.0986 0.7621 0.7621 0.5557 0.4411 0.4411 0.1223 0.2668 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.29389859 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402772.03694070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.16263065 PAW double counting = 62275.40591970 -60657.76333808 entropy T*S EENTRO = -0.01770982 eigenvalues EBANDS = -2442.46142823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.83567520 eV energy without entropy = -373.81796538 energy(sigma->0) = -373.82977193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.4509803E+01 (-0.1191685E+00) number of electron 674.0000009 magnetization 51.1518412 augmentation part 201.1796422 magnetization 35.6688761 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.558103 electrons x Angstroem Tr[quadrupol] -14405.153910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009112 eV added-field ion interaction 16.348525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13253E+01 rms(broyden)= 0.13252E+01 rms(prec ) = 0.14838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6412 2.0546 0.7762 0.7762 0.6848 0.6848 0.4260 0.4260 0.1223 0.2495 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.99169465 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402700.97824882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41706286 PAW double counting = 62459.41015205 -60842.89793274 entropy T*S EENTRO = -0.00839280 eigenvalues EBANDS = -2513.86110638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.34547850 eV energy without entropy = -378.33708570 energy(sigma->0) = -378.34268090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.3764294E+01 (-0.1360172E+00) number of electron 674.0000009 magnetization 48.8979948 augmentation part 200.8262932 magnetization 33.3869306 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.447304 electrons x Angstroem Tr[quadrupol] -14406.124514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005853 eV added-field ion interaction 11.768299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11884E+01 rms(broyden)= 0.11884E+01 rms(prec ) = 0.13603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6732 1.9448 1.0812 1.0812 0.7518 0.7518 0.4253 0.4253 0.1223 0.3557 0.2708 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.41472760 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402746.11404207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.06150660 PAW double counting = 62449.60898105 -60830.95293407 entropy T*S EENTRO = -0.00690995 eigenvalues EBANDS = -2467.70239450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10977264 eV energy without entropy = -382.10286269 energy(sigma->0) = -382.10746933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11153 total energy-change (2. order) :-0.4622743E+01 (-0.1894527E+00) number of electron 674.0000009 magnetization 46.2019965 augmentation part 200.3904378 magnetization 31.1696528 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.275396 electrons x Angstroem Tr[quadrupol] -14408.454878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002219 eV added-field ion interaction 6.423840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91078E+00 rms(broyden)= 0.91075E+00 rms(prec ) = 0.97771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 1.9403 1.3377 1.3377 0.7237 0.7237 0.6410 0.3847 0.3847 0.1223 0.2752 0.2345 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.07390315 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402821.20333529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.75588523 PAW double counting = 62373.29362549 -60751.98635244 entropy T*S EENTRO = -0.00478727 eigenvalues EBANDS = -2391.24274730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.73251576 eV energy without entropy = -386.72772848 energy(sigma->0) = -386.73092000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.3998661E+01 (-0.1158505E+00) number of electron 674.0000009 magnetization 43.9244005 augmentation part 200.3006690 magnetization 29.3594453 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.243996 electrons x Angstroem Tr[quadrupol] -14408.301149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001742 eV added-field ion interaction 11.515306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71581E+00 rms(broyden)= 0.71580E+00 rms(prec ) = 0.82421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 2.0957 1.6891 1.1832 0.7217 0.7217 0.7030 0.4237 0.4237 0.4184 0.1223 0.2551 0.2551 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.16584576 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402832.46585995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.03620224 PAW double counting = 62361.36444865 -60739.62537226 entropy T*S EENTRO = -0.00701683 eigenvalues EBANDS = -2386.78071701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.73117671 eV energy without entropy = -390.72415989 energy(sigma->0) = -390.72883777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10879 total energy-change (2. order) :-0.3291774E+01 (-0.8288965E-01) number of electron 674.0000009 magnetization 41.1432809 augmentation part 200.3696169 magnetization 27.4039876 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.277676 electrons x Angstroem Tr[quadrupol] -14407.126007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002256 eV added-field ion interaction 15.590279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88062E+00 rms(broyden)= 0.88061E+00 rms(prec ) = 0.11019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7315 2.1456 2.1456 0.9368 0.9368 0.7690 0.7690 0.5907 0.4133 0.4133 0.1223 0.3074 0.2685 0.2334 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.24030432 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402808.10119894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.94780815 PAW double counting = 62341.68494649 -60720.37227293 entropy T*S EENTRO = -0.01529414 eigenvalues EBANDS = -2415.98853597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.02295033 eV energy without entropy = -394.00765619 energy(sigma->0) = -394.01785229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.3414361E+01 (-0.1100481E+00) number of electron 674.0000009 magnetization 39.3691243 augmentation part 200.4142238 magnetization 26.7857666 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.306834 electrons x Angstroem Tr[quadrupol] -14406.683140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002754 eV added-field ion interaction 17.227341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87535E+00 rms(broyden)= 0.87534E+00 rms(prec ) = 0.10857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 2.2289 2.2289 0.9843 0.9843 0.7849 0.7849 0.5193 0.5193 0.3890 0.3890 0.1223 0.2945 0.2508 0.2370 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.87686797 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402796.70191312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.64609196 PAW double counting = 62223.21953956 -60601.40996705 entropy T*S EENTRO = -0.01502118 eigenvalues EBANDS = -2430.63420264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.43731183 eV energy without entropy = -397.42229065 energy(sigma->0) = -397.43230477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10899 total energy-change (2. order) :-0.1661877E+01 (-0.4466017E-01) number of electron 674.0000009 magnetization 36.1897462 augmentation part 200.4095523 magnetization 24.3181346 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.315740 electrons x Angstroem Tr[quadrupol] -14406.876069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002916 eV added-field ion interaction 17.727413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80371E+00 rms(broyden)= 0.80371E+00 rms(prec ) = 0.98082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 2.3764 2.3764 1.2345 1.2345 0.7267 0.7267 0.6605 0.6605 0.4005 0.4005 0.1223 0.3189 0.2538 0.2538 0.1893 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.37677848 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402799.41803408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.48828330 PAW double counting = 62161.05806455 -60538.95426973 entropy T*S EENTRO = -0.01851740 eigenvalues EBANDS = -2429.21278687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.09918905 eV energy without entropy = -399.08067165 energy(sigma->0) = -399.09301658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11810 total energy-change (2. order) :-0.2594825E+01 (-0.8870498E-01) number of electron 674.0000009 magnetization 32.1390032 augmentation part 200.3523751 magnetization 21.4654580 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.297019 electrons x Angstroem Tr[quadrupol] -14407.481667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002581 eV added-field ion interaction 16.676260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73662E+00 rms(broyden)= 0.73662E+00 rms(prec ) = 0.88445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8330 3.5345 2.2173 1.4510 1.4510 0.7266 0.7266 0.6909 0.6909 0.5446 0.4056 0.4056 0.1223 0.3068 0.2632 0.2362 0.1895 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.32596089 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402812.61036761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.63573544 PAW double counting = 62099.29338790 -60477.01810436 entropy T*S EENTRO = -0.01730797 eigenvalues EBANDS = -2415.88461117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.69401419 eV energy without entropy = -401.67670623 energy(sigma->0) = -401.68824487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12238 total energy-change (2. order) :-0.2940960E+01 (-0.1023756E+00) number of electron 674.0000009 magnetization 29.7501380 augmentation part 200.2150970 magnetization 20.8556957 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.176411 electrons x Angstroem Tr[quadrupol] -14409.001563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000910 eV added-field ion interaction 9.904685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69632E+00 rms(broyden)= 0.69632E+00 rms(prec ) = 0.81294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8409 3.9104 2.3465 1.5259 1.5259 0.7340 0.7340 0.6828 0.6828 0.6208 0.4016 0.4016 0.1223 0.3218 0.2639 0.2405 0.2405 0.1901 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55605647 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402845.55665535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.43833672 PAW double counting = 62029.53812301 -60406.96587342 entropy T*S EENTRO = -0.02441886 eigenvalues EBANDS = -2377.20183564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.63497438 eV energy without entropy = -404.61055552 energy(sigma->0) = -404.62683476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11366 total energy-change (2. order) :-0.1547644E+01 (-0.3335575E-01) number of electron 674.0000009 magnetization 28.4009385 augmentation part 200.1395422 magnetization 20.4821826 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.062645 electrons x Angstroem Tr[quadrupol] -14410.368840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 2.956521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57720E+00 rms(broyden)= 0.57719E+00 rms(prec ) = 0.65076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8178 4.0270 2.3581 1.5494 1.5494 0.7357 0.7357 0.6770 0.6770 0.5926 0.4014 0.4014 0.1223 0.3171 0.2542 0.2542 0.2630 0.2349 0.1896 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60868775 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402870.22860842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.18597828 PAW double counting = 61963.27329306 -60340.26838264 entropy T*S EENTRO = -0.02405023 eigenvalues EBANDS = -2346.31082883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.18261835 eV energy without entropy = -406.15856812 energy(sigma->0) = -406.17460160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.1124172E+01 (-0.1101085E-01) number of electron 674.0000009 magnetization 26.0871068 augmentation part 200.1100982 magnetization 18.7582912 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.000441 electrons x Angstroem Tr[quadrupol] -14411.080964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.019500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53777E+00 rms(broyden)= 0.53777E+00 rms(prec ) = 0.59372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 4.1770 2.3456 1.5813 1.5813 0.7360 0.7360 0.6639 0.6639 0.5278 0.4532 0.4532 0.4078 0.4078 0.1223 0.3097 0.2625 0.2360 0.2033 0.1895 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63278117 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402881.38096814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.20793107 PAW double counting = 61934.11087902 -60310.97487236 entropy T*S EENTRO = -0.02571014 eigenvalues EBANDS = -2332.45812412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.30679081 eV energy without entropy = -407.28108067 energy(sigma->0) = -407.29822076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11753 total energy-change (2. order) :-0.1436753E+01 (-0.2199315E-01) number of electron 674.0000009 magnetization 25.6443080 augmentation part 200.0820734 magnetization 19.4393326 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.092191 electrons x Angstroem Tr[quadrupol] -14412.008583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction -7.651672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52703E+00 rms(broyden)= 0.52703E+00 rms(prec ) = 0.56924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7913 4.1619 2.3309 1.5531 1.5531 0.7407 0.7407 0.4481 0.6224 0.6224 0.5204 0.5204 0.4879 0.4078 0.4078 0.1223 0.3064 0.2626 0.2365 0.1988 0.1895 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.00036069 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402896.01560741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98225066 PAW double counting = 61900.76462854 -60277.60086129 entropy T*S EENTRO = -0.02719465 eigenvalues EBANDS = -2310.42841252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.74354332 eV energy without entropy = -408.71634866 energy(sigma->0) = -408.73447843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.2521664E+00 (-0.1522275E-02) number of electron 674.0000009 magnetization 28.2895531 augmentation part 200.0779161 magnetization 22.3162729 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.095624 electrons x Angstroem Tr[quadrupol] -14412.198977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction -9.648468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52312E+00 rms(broyden)= 0.52312E+00 rms(prec ) = 0.56200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 4.4174 2.3058 2.1755 1.4761 1.4761 0.7484 0.7484 0.7980 0.7980 0.6734 0.6734 0.4034 0.4034 0.4186 0.1223 0.3086 0.2609 0.2609 0.2373 0.1896 0.1947 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00354639 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402898.19078810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.75355044 PAW double counting = 61895.58989663 -60272.43387490 entropy T*S EENTRO = -0.02671831 eigenvalues EBANDS = -2306.27261451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.99570968 eV energy without entropy = -408.96899137 energy(sigma->0) = -408.98680357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12457 total energy-change (2. order) : 0.1022292E+01 (-0.1417962E-01) number of electron 674.0000009 magnetization 30.9336409 augmentation part 200.1443537 magnetization 23.2594855 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.013190 electrons x Angstroem Tr[quadrupol] -14411.425790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.937352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44162E+00 rms(broyden)= 0.44162E+00 rms(prec ) = 0.45265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 4.8265 4.1349 1.9862 1.4505 1.4505 0.9713 0.9713 0.7441 0.7441 0.7579 0.7579 0.5097 0.4021 0.4021 0.1223 0.3451 0.2946 0.2661 0.2533 0.2368 0.1897 0.1947 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58962878 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402883.99698745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66761148 PAW double counting = 61937.90972979 -60314.99505120 entropy T*S EENTRO = -0.02361606 eigenvalues EBANDS = -2330.70602618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.97341815 eV energy without entropy = -407.94980210 energy(sigma->0) = -407.96554613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13696 total energy-change (2. order) :-0.5928746E+00 (-0.1518145E-01) number of electron 674.0000009 magnetization 33.6243991 augmentation part 200.1680922 magnetization 24.4378714 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.086783 electrons x Angstroem Tr[quadrupol] -14411.047915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction 4.872494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44811E+00 rms(broyden)= 0.44810E+00 rms(prec ) = 0.46256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 5.2867 4.8087 2.0331 1.4344 1.4344 1.0702 1.0702 0.7425 0.7425 0.7343 0.7343 0.5002 0.4012 0.4012 0.1223 0.3458 0.3000 0.3000 0.2546 0.2366 0.2480 0.1896 0.1948 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.52455475 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402880.76622200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39658157 PAW double counting = 61997.93677168 -60375.43971498 entropy T*S EENTRO = -0.01215274 eigenvalues EBANDS = -2337.78740367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.56629272 eV energy without entropy = -408.55413998 energy(sigma->0) = -408.56224181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12383 total energy-change (2. order) :-0.2852779E+00 (-0.8535655E-02) number of electron 674.0000009 magnetization 33.7828899 augmentation part 200.1587222 magnetization 23.7006484 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.114611 electrons x Angstroem Tr[quadrupol] -14410.670837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction 5.750981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52007E+00 rms(broyden)= 0.52006E+00 rms(prec ) = 0.55414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 4.9367 4.3784 2.0096 1.4557 1.4557 1.0304 1.0304 0.7430 0.7430 0.7458 0.7458 0.5152 0.4014 0.4014 0.2408 0.1223 0.3544 0.3009 0.3009 0.2576 0.2488 0.2367 0.1896 0.1948 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.40287838 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402876.22210622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51058154 PAW double counting = 62004.69203745 -60382.10615191 entropy T*S EENTRO = -0.00773591 eigenvalues EBANDS = -2343.70236662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85157062 eV energy without entropy = -408.84383471 energy(sigma->0) = -408.84899198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.1625094E+00 (-0.4369071E-03) number of electron 674.0000009 magnetization 26.3723897 augmentation part 200.1605304 magnetization 16.2583882 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.117713 electrons x Angstroem Tr[quadrupol] -14410.590944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 5.555419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52483E+00 rms(broyden)= 0.52483E+00 rms(prec ) = 0.55874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 5.6311 1.8198 1.8198 2.0152 1.5325 1.5325 0.9564 0.9564 0.7429 0.7429 0.7959 0.6623 0.5101 0.5101 0.4012 0.4012 0.1223 0.3529 0.3017 0.2598 0.2598 0.2369 0.1714 0.1898 0.1934 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20729503 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402875.40275408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35688684 PAW double counting = 62005.63972552 -60383.04993691 entropy T*S EENTRO = -0.00770210 eigenvalues EBANDS = -2344.33888700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.01408003 eV energy without entropy = -409.00637793 energy(sigma->0) = -409.01151266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16384 total energy-change (2. order) :-0.2070052E+01 (-0.5435334E-01) number of electron 674.0000009 magnetization 16.6960154 augmentation part 200.0821807 magnetization 9.2247947 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.163393 electrons x Angstroem Tr[quadrupol] -14413.693375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000781 eV added-field ion interaction -6.736262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46933E+00 rms(broyden)= 0.46931E+00 rms(prec ) = 0.49646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 8.7915 2.0350 2.0350 2.1682 1.6886 1.6886 1.1345 1.1345 0.7421 0.7421 0.7255 0.7255 0.6200 0.6200 0.4021 0.4021 0.1223 0.3651 0.3128 0.2947 0.2644 0.2527 0.2367 0.1714 0.1950 0.1899 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.91523849 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402920.87123208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23108649 PAW double counting = 61927.02126887 -60304.20755272 entropy T*S EENTRO = -0.02269845 eigenvalues EBANDS = -2286.73153499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.08413171 eV energy without entropy = -411.06143326 energy(sigma->0) = -411.07656556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17164 total energy-change (2. order) :-0.2081910E+01 (-0.1153757E+00) number of electron 674.0000009 magnetization 15.9894428 augmentation part 199.4117627 magnetization 12.4001028 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.564779 electrons x Angstroem Tr[quadrupol] -14418.501630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009332 eV added-field ion interaction -18.229160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89046E+00 rms(broyden)= 0.88940E+00 rms(prec ) = 0.99109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0124 8.8554 2.0353 2.0353 2.1701 1.7041 1.7041 1.1258 1.1258 0.7421 0.7421 0.7253 0.7253 0.6208 0.6208 0.4021 0.4021 0.3651 0.1223 0.3127 0.2949 0.2644 0.2529 0.2367 0.1714 0.1950 0.1898 0.1905 0.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.41378941 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402977.31052901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65008233 PAW double counting = 61774.62715321 -60151.48208521 entropy T*S EENTRO = -0.01706897 eigenvalues EBANDS = -2219.62867653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.16604209 eV energy without entropy = -413.14897312 energy(sigma->0) = -413.16035243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12162 total energy-change (2. order) : 0.6662889E+00 (-0.3056355E-02) number of electron 674.0000009 magnetization 14.5163351 augmentation part 199.7138572 magnetization 10.9302741 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.533961 electrons x Angstroem Tr[quadrupol] -14417.653389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008341 eV added-field ion interaction -36.352073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73346E+00 rms(broyden)= 0.73328E+00 rms(prec ) = 0.79468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 9.1977 2.0806 2.0806 2.1672 1.6860 1.6860 1.1284 1.1284 0.7421 0.7421 0.7255 0.7255 0.6168 0.6168 0.4021 0.4021 0.3637 0.1223 0.3117 0.2937 0.2651 0.2527 0.2368 0.1714 0.1950 0.1899 0.1900 0.0752 0.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.29186776 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402974.22231258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22976891 PAW double counting = 61767.69523444 -60144.59710965 entropy T*S EENTRO = -0.01757362 eigenvalues EBANDS = -2204.46092113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49975317 eV energy without entropy = -412.48217955 energy(sigma->0) = -412.49389530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13184 total energy-change (2. order) :-0.9047078E+00 (-0.7334219E-02) number of electron 674.0000009 magnetization 14.5460469 augmentation part 199.5362620 magnetization 11.4262996 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.575749 electrons x Angstroem Tr[quadrupol] -14418.032409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009698 eV added-field ion interaction -47.786001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79338E+00 rms(broyden)= 0.79332E+00 rms(prec ) = 0.87776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 9.3833 1.9283 1.9283 2.1540 1.6913 1.6913 1.1505 1.1505 0.7422 0.7422 0.7349 0.7349 0.4452 0.6097 0.6097 0.4020 0.4020 0.3599 0.1223 0.3209 0.2916 0.2729 0.2554 0.2371 0.2239 0.1897 0.1947 0.1715 0.1688 0.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.85658304 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402990.38936379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61892981 PAW double counting = 61756.06766243 -60132.96145647 entropy T*S EENTRO = -0.00781000 eigenvalues EBANDS = -2177.17029867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40446098 eV energy without entropy = -413.39665098 energy(sigma->0) = -413.40185765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11604 total energy-change (2. order) : 0.2085314E+00 (-0.2541857E-02) number of electron 674.0000009 magnetization 12.3688798 augmentation part 199.3088656 magnetization 9.7091604 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.546903 electrons x Angstroem Tr[quadrupol] -14417.818955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008750 eV added-field ion interaction -50.287155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93389E+00 rms(broyden)= 0.93359E+00 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9979 10.2451 2.0938 1.8742 1.8742 1.7639 1.7639 1.1299 1.1299 0.7831 0.7429 0.7429 0.7552 0.7552 0.5951 0.5951 0.4017 0.4017 0.3369 0.3369 0.3539 0.1223 0.3037 0.2757 0.2682 0.2500 0.2368 0.1948 0.1897 0.1714 0.1816 0.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.35637602 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402991.41582083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78930406 PAW double counting = 61754.74399248 -60131.61176741 entropy T*S EENTRO = -0.00849919 eigenvalues EBANDS = -2173.63080736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.19592955 eV energy without entropy = -413.18743036 energy(sigma->0) = -413.19309649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13442 total energy-change (2. order) : 0.1652729E+00 (-0.6618754E-02) number of electron 674.0000009 magnetization 6.5236422 augmentation part 199.5805178 magnetization 5.4814397 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.593560 electrons x Angstroem Tr[quadrupol] -14418.240921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010307 eV added-field ion interaction -56.348091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77012E+00 rms(broyden)= 0.76928E+00 rms(prec ) = 0.85562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 12.8861 2.0792 2.0792 2.0583 1.7658 1.7658 1.1224 1.1224 0.7450 0.7450 0.7260 0.7260 0.4854 0.5859 0.5859 0.5020 0.5020 0.4026 0.4026 0.3626 0.1223 0.2974 0.2974 0.2679 0.2565 0.2370 0.2278 0.1897 0.1947 0.1714 0.1786 0.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.29388383 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402996.00650933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86826586 PAW double counting = 61741.62777871 -60118.57440400 entropy T*S EENTRO = -0.00019026 eigenvalues EBANDS = -2162.82077414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.03065666 eV energy without entropy = -413.03046640 energy(sigma->0) = -413.03059324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15694 total energy-change (2. order) :-0.1596199E+01 (-0.2049641E-01) number of electron 674.0000009 magnetization 4.8134565 augmentation part 199.2254816 magnetization 4.2975440 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.819093 electrons x Angstroem Tr[quadrupol] -14420.219811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019627 eV added-field ion interaction -75.314705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86288E+00 rms(broyden)= 0.86245E+00 rms(prec ) = 0.10068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0744 13.6185 2.1481 2.1481 2.0981 1.7183 1.7183 1.0872 1.0872 0.5150 0.7487 0.7487 0.7118 0.7118 0.6407 0.6407 0.6117 0.6117 0.4022 0.4022 0.3664 0.1223 0.3211 0.3008 0.2762 0.2590 0.2363 0.2437 0.1948 0.1897 0.1806 0.1715 0.0668 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.31794899 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403025.27519222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72581531 PAW double counting = 61704.65714911 -60081.90149276 entropy T*S EENTRO = 0.02644207 eigenvalues EBANDS = -2114.75881895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62685577 eV energy without entropy = -414.65329784 energy(sigma->0) = -414.63566979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13567 total energy-change (2. order) : 0.3438384E-01 (-0.4100936E-02) number of electron 674.0000009 magnetization 4.8853325 augmentation part 199.2492789 magnetization 4.5846777 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.856105 electrons x Angstroem Tr[quadrupol] -14420.566957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021441 eV added-field ion interaction -78.717906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83284E+00 rms(broyden)= 0.83282E+00 rms(prec ) = 0.98013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 13.8619 2.2764 2.2764 2.0736 1.7172 1.7172 1.0544 1.0544 0.8461 0.8461 0.5331 0.7388 0.7388 0.7337 0.7337 0.6209 0.6209 0.4017 0.4017 0.3520 0.3418 0.3418 0.1223 0.2957 0.2830 0.2624 0.2503 0.2367 0.1948 0.1896 0.1871 0.1713 0.1741 0.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.91293398 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403026.38902454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79277611 PAW double counting = 61692.84369325 -60070.11374775 entropy T*S EENTRO = 0.03614598 eigenvalues EBANDS = -2110.25654164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59247193 eV energy without entropy = -414.62861792 energy(sigma->0) = -414.60452059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12182 total energy-change (2. order) : 0.1488032E+00 (-0.2318940E-02) number of electron 674.0000009 magnetization 3.7340521 augmentation part 199.2656034 magnetization 3.5197818 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.827357 electrons x Angstroem Tr[quadrupol] -14420.197974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020026 eV added-field ion interaction -76.074578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81606E+00 rms(broyden)= 0.81606E+00 rms(prec ) = 0.96119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 15.7671 2.3543 2.3543 1.9337 1.9337 1.7796 1.0818 1.0818 1.0712 1.0712 0.5448 0.7425 0.7425 0.7973 0.7973 0.5891 0.5891 0.4020 0.4020 0.4439 0.4439 0.3675 0.1223 0.3027 0.3027 0.2639 0.2585 0.2366 0.2416 0.1948 0.1897 0.0668 0.1819 0.1715 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1277.55767843 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -403013.60672432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66881525 PAW double counting = 61709.66813080 -60087.02397806 entropy T*S EENTRO = 0.03870424 eigenvalues EBANDS = -2125.32758775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44366873 eV energy without entropy = -414.48237297 energy(sigma->0) = -414.45657015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14172 total energy-change (2. order) : 0.1085660E+00 (-0.6499247E-02) number of electron 674.0000009 magnetization 1.5431706 augmentation part 199.7159298 magnetization 2.1060824 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.811590 electrons x Angstroem Tr[quadrupol] -14419.881664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019270 eV added-field ion interaction -72.203282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49447E+00 rms(broyden)= 0.49309E+00 rms(prec ) = 0.55000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 19.0668 1.9666 1.9666 2.0343 2.0343 1.7869 1.4115 1.4115 1.0063 1.0063 0.7430 0.7430 0.5375 0.7751 0.7751 0.5555 0.5555 0.5273 0.5273 0.4022 0.4022 0.3888 0.3473 0.1223 0.2986 0.2896 0.2616 0.2496 0.2362 0.2350 0.0668 0.1948 0.1897 0.1820 0.1715 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.42973020 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402986.42534958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24905288 PAW double counting = 61751.38510229 -60129.21051186 entropy T*S EENTRO = 0.01193704 eigenvalues EBANDS = -2155.35635636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33510271 eV energy without entropy = -414.34703975 energy(sigma->0) = -414.33908172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13963 total energy-change (2. order) :-0.7606522E+00 (-0.7706278E-02) number of electron 674.0000009 magnetization 0.5411876 augmentation part 199.7109678 magnetization -0.1914083 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.862960 electrons x Angstroem Tr[quadrupol] -14420.602414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021786 eV added-field ion interaction -71.623954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48173E+00 rms(broyden)= 0.47992E+00 rms(prec ) = 0.54181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 20.9559 2.3472 2.3472 1.8455 1.8455 1.8281 1.4188 1.4188 0.9764 0.9764 0.7436 0.7436 0.8153 0.8153 0.5403 0.5894 0.5894 0.5515 0.5515 0.4020 0.4020 0.3738 0.1223 0.3326 0.0668 0.3010 0.2734 0.2734 0.2657 0.2520 0.2371 0.2291 0.1948 0.1897 0.1826 0.1715 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.00654118 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402981.80990023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30449032 PAW double counting = 61760.10252100 -60138.30051541 entropy T*S EENTRO = 0.00991148 eigenvalues EBANDS = -2159.99009596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09575494 eV energy without entropy = -415.10566642 energy(sigma->0) = -415.09905876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11699 total energy-change (2. order) :-0.1187257E+00 (-0.1578429E-02) number of electron 674.0000009 magnetization 0.6972492 augmentation part 200.1132660 magnetization 0.9228722 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.855602 electrons x Angstroem Tr[quadrupol] -14420.752018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021416 eV added-field ion interaction -65.907675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17969E+00 rms(broyden)= 0.17717E+00 rms(prec ) = 0.19022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 21.3933 2.4442 2.4442 1.8614 1.8614 1.7589 1.4394 1.4394 0.9920 0.9920 0.5400 0.7437 0.7437 0.8092 0.8092 0.5752 0.5752 0.5551 0.5551 0.4018 0.4018 0.4096 0.4096 0.3630 0.1223 0.2993 0.2993 0.2623 0.2556 0.2367 0.2395 0.0668 0.1948 0.1897 0.1856 0.1819 0.1715 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.72318986 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402969.44021136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07492639 PAW double counting = 61766.07319255 -60144.36429816 entropy T*S EENTRO = 0.00605142 eigenvalues EBANDS = -2177.86862407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21448068 eV energy without entropy = -415.22053210 energy(sigma->0) = -415.21649782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10638 total energy-change (2. order) :-0.3868143E+00 (-0.5379671E-03) number of electron 674.0000009 magnetization 1.5698699 augmentation part 200.1063683 magnetization 1.7529617 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.833856 electrons x Angstroem Tr[quadrupol] -14420.620540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020341 eV added-field ion interaction -61.744719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15646E+00 rms(broyden)= 0.15637E+00 rms(prec ) = 0.17013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 21.5471 2.5696 2.5696 1.8517 1.8517 1.5221 1.5221 1.5213 1.0383 1.0383 0.5397 0.7431 0.7431 0.8250 0.8250 0.7765 0.7765 0.5915 0.5915 0.4020 0.4020 0.4320 0.4320 0.3717 0.1223 0.3106 0.3047 0.0668 0.2778 0.2619 0.2491 0.2371 0.2371 0.1948 0.1897 0.1817 0.1674 0.1715 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.88722091 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402961.13425375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65917559 PAW double counting = 61779.66603586 -60158.00543503 entropy T*S EENTRO = 0.00272972 eigenvalues EBANDS = -2190.25806092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60129495 eV energy without entropy = -415.60402467 energy(sigma->0) = -415.60220485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.2096540E+00 (-0.1090624E-02) number of electron 674.0000009 magnetization 1.6781719 augmentation part 200.1117385 magnetization 1.6871692 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.778969 electrons x Angstroem Tr[quadrupol] -14420.035710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017752 eV added-field ion interaction -55.356310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13462E+00 rms(broyden)= 0.13461E+00 rms(prec ) = 0.15231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 21.9832 2.5768 2.5768 1.8270 1.8270 1.5986 1.5986 1.2604 1.0707 1.0707 0.9117 0.9117 0.8748 0.8748 0.7424 0.7424 0.5396 0.5613 0.5613 0.5223 0.5223 0.4021 0.4021 0.3880 0.3571 0.1223 0.2992 0.2992 0.2821 0.2632 0.0668 0.2494 0.2369 0.2342 0.1948 0.1897 0.1821 0.1715 0.1676 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.27822017 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402941.99287074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34655052 PAW double counting = 61812.43451870 -60190.90357080 entropy T*S EENTRO = 0.00149451 eigenvalues EBANDS = -2215.55658398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81094893 eV energy without entropy = -415.81244344 energy(sigma->0) = -415.81144710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.9432146E-01 (-0.1043317E-02) number of electron 674.0000009 magnetization 1.5875020 augmentation part 200.0877920 magnetization 1.4488534 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.746871 electrons x Angstroem Tr[quadrupol] -14419.583147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016319 eV added-field ion interaction -50.846949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11834E+00 rms(broyden)= 0.11826E+00 rms(prec ) = 0.13617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 22.0646 2.5970 2.5970 1.8237 1.8237 1.6160 1.6160 1.2093 1.0689 1.0689 1.0321 1.0321 0.8485 0.8485 0.7426 0.7426 0.5396 0.5741 0.5741 0.5441 0.5441 0.4020 0.4020 0.3613 0.3613 0.3650 0.1223 0.3021 0.3021 0.0668 0.2704 0.2624 0.2481 0.2362 0.2356 0.1948 0.1897 0.1820 0.1715 0.1669 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.78901347 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402924.47338893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12184946 PAW double counting = 61813.71841682 -60192.24196539 entropy T*S EENTRO = -0.00097958 eigenvalues EBANDS = -2237.39950893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90527039 eV energy without entropy = -415.90429081 energy(sigma->0) = -415.90494386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.1040777E+00 (-0.5736158E-03) number of electron 674.0000009 magnetization 1.7862727 augmentation part 200.1158785 magnetization 1.6551224 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.713158 electrons x Angstroem Tr[quadrupol] -14419.096664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014879 eV added-field ion interaction -46.423965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10333E+00 rms(broyden)= 0.10333E+00 rms(prec ) = 0.11815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 21.8394 2.8636 2.8636 1.8216 1.8216 1.7248 1.3581 1.3581 1.3028 1.3028 1.0161 1.0161 0.5395 0.7434 0.7434 0.8189 0.8189 0.6520 0.6520 0.6004 0.6004 0.4020 0.4020 0.4313 0.4313 0.3748 0.1223 0.0668 0.3131 0.3018 0.2803 0.2652 0.2652 0.2489 0.2368 0.2335 0.1948 0.1897 0.1821 0.1715 0.1669 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.21343791 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402907.21197144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92164853 PAW double counting = 61806.87886761 -60185.37726079 entropy T*S EENTRO = -0.00069737 eigenvalues EBANDS = -2259.01466521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00934808 eV energy without entropy = -416.00865071 energy(sigma->0) = -416.00911562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12132 total energy-change (2. order) :-0.1347116E+00 (-0.9972260E-03) number of electron 674.0000009 magnetization 1.9372915 augmentation part 200.1578192 magnetization 1.7921467 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.645572 electrons x Angstroem Tr[quadrupol] -14418.085489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012192 eV added-field ion interaction -40.098256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10316E+00 rms(broyden)= 0.10312E+00 rms(prec ) = 0.11074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 21.7453 3.2097 3.2097 2.0868 1.8444 1.8444 1.3516 1.3516 1.2697 1.2697 1.0410 1.0410 0.5395 0.7434 0.7434 0.7931 0.7931 0.7164 0.7164 0.6116 0.6116 0.4020 0.4020 0.4343 0.4343 0.3982 0.1223 0.3505 0.0668 0.3015 0.3015 0.2852 0.2624 0.2520 0.2437 0.2368 0.2342 0.1948 0.1897 0.1821 0.1715 0.1669 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.54183327 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402880.01262952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67625941 PAW double counting = 61807.11601371 -60185.55247440 entropy T*S EENTRO = 0.00131507 eigenvalues EBANDS = -2292.49566985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14405963 eV energy without entropy = -416.14537471 energy(sigma->0) = -416.14449799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12561 total energy-change (2. order) :-0.1515548E+00 (-0.1710998E-02) number of electron 674.0000009 magnetization 0.9427175 augmentation part 199.9998575 magnetization 0.3727347 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.569497 electrons x Angstroem Tr[quadrupol] -14416.841829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009488 eV added-field ion interaction -33.673886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20544E+00 rms(broyden)= 0.20484E+00 rms(prec ) = 0.23609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 22.2666 3.1055 3.1055 2.1875 1.8664 1.8664 1.6038 1.6038 1.0588 1.0588 1.1074 1.1074 0.5395 0.9401 0.9401 0.7432 0.7432 0.7845 0.7845 0.6144 0.6144 0.6222 0.4667 0.4020 0.4020 0.3843 0.3626 0.1223 0.0668 0.3211 0.3077 0.2959 0.2716 0.2615 0.2487 0.2409 0.2371 0.2326 0.1948 0.1897 0.1821 0.1715 0.1677 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.96890728 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402849.14917428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39901285 PAW double counting = 61812.11976787 -60190.52982286 entropy T*S EENTRO = -0.00305010 eigenvalues EBANDS = -2329.68254785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29561441 eV energy without entropy = -416.29256431 energy(sigma->0) = -416.29459771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12830 total energy-change (2. order) :-0.6437524E-02 (-0.1713791E-02) number of electron 674.0000009 magnetization 0.2022274 augmentation part 200.2085076 magnetization 0.1704401 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.497340 electrons x Angstroem Tr[quadrupol] -14415.723476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007236 eV added-field ion interaction -26.439539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89160E-01 rms(broyden)= 0.88074E-01 rms(prec ) = 0.89321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 22.5729 3.5393 2.1969 1.8524 1.8524 1.6855 1.6855 0.5621 1.0435 1.0435 1.0730 1.0730 0.8330 0.8330 0.7881 0.7881 0.5692 0.5692 0.4940 0.4468 0.0675 0.4002 0.3679 0.3679 0.3559 0.3014 0.3014 0.2831 0.2648 0.1702 0.1702 0.1680 0.1680 0.1789 0.2094 0.1913 0.1947 0.2480 0.2395 0.2312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.20550671 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402812.81848071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28282154 PAW double counting = 61818.47231013 -60196.98209371 entropy T*S EENTRO = -0.00073176 eigenvalues EBANDS = -2373.04267682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30205193 eV energy without entropy = -416.30132017 energy(sigma->0) = -416.30180801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.1350929E+00 (-0.4780531E-03) number of electron 674.0000009 magnetization 0.0994236 augmentation part 200.2175751 magnetization 0.2221320 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.515633 electrons x Angstroem Tr[quadrupol] -14415.935904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007778 eV added-field ion interaction -24.335119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86426E-01 rms(broyden)= 0.86377E-01 rms(prec ) = 0.87143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 22.7544 3.5159 2.3462 1.8381 1.8381 1.8778 1.8778 0.5678 1.0411 1.0411 1.0981 1.0981 0.8878 0.8878 0.7869 0.7869 0.5761 0.5761 0.5150 0.0672 0.4598 0.4104 0.4104 0.3644 0.3644 0.3514 0.3038 0.3038 0.2887 0.1670 0.1670 0.1680 0.1680 0.1807 0.1911 0.1947 0.2589 0.2210 0.2483 0.2321 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.30938428 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402812.04098368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16180493 PAW double counting = 61810.60253334 -60189.10902397 entropy T*S EENTRO = 0.00032254 eigenvalues EBANDS = -2375.94247495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43714483 eV energy without entropy = -416.43746737 energy(sigma->0) = -416.43725235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11119 total energy-change (2. order) : 0.6917314E-02 (-0.4042950E-03) number of electron 674.0000009 magnetization 0.3449431 augmentation part 200.2207693 magnetization 0.4869244 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.493543 electrons x Angstroem Tr[quadrupol] -14415.491029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007126 eV added-field ion interaction -21.820082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99163E-01 rms(broyden)= 0.99161E-01 rms(prec ) = 0.10049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 22.7445 3.7892 2.4218 1.8333 1.8333 1.9989 1.9989 0.5597 1.0376 1.0376 1.1095 1.1095 0.8931 0.8931 0.7587 0.7587 0.6275 0.6275 0.5232 0.5232 0.5068 0.4479 0.0665 0.3781 0.3781 0.3570 0.3570 0.3012 0.3012 0.2802 0.1755 0.1755 0.2580 0.2477 0.2394 0.2320 0.1677 0.1677 0.1765 0.2017 0.1919 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.82507325 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402802.46483281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15209571 PAW double counting = 61815.47693246 -60194.00022222 entropy T*S EENTRO = 0.00050096 eigenvalues EBANDS = -2388.00106755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43022752 eV energy without entropy = -416.43072848 energy(sigma->0) = -416.43039451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.3523792E-01 (-0.4923540E-03) number of electron 674.0000009 magnetization 0.5586275 augmentation part 200.2107245 magnetization 0.6414991 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.472027 electrons x Angstroem Tr[quadrupol] -14415.013660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006518 eV added-field ion interaction -19.460465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11646E+00 rms(broyden)= 0.11646E+00 rms(prec ) = 0.11739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 22.8031 4.4064 2.5449 1.8455 1.8455 1.8656 1.8656 0.5524 1.0390 1.0390 1.1089 1.1089 1.0095 1.0095 0.7564 0.7564 0.7343 0.7343 0.5529 0.5529 0.5074 0.4501 0.0676 0.4246 0.3690 0.3690 0.3519 0.3010 0.3010 0.2949 0.2771 0.1697 0.1697 0.1675 0.1675 0.1779 0.1909 0.1947 0.2169 0.2561 0.2480 0.2394 0.2279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.18529775 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402794.16417486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10733016 PAW double counting = 61823.26179423 -60201.78907006 entropy T*S EENTRO = 0.00008854 eigenvalues EBANDS = -2398.64802388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46546544 eV energy without entropy = -416.46555398 energy(sigma->0) = -416.46549495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11880 total energy-change (2. order) :-0.3088841E-01 (-0.6127092E-03) number of electron 674.0000009 magnetization 0.5423626 augmentation part 200.1984132 magnetization 0.5630778 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.455417 electrons x Angstroem Tr[quadrupol] -14414.719281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006068 eV added-field ion interaction -14.699317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14016E+00 rms(broyden)= 0.14016E+00 rms(prec ) = 0.14036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 23.0220 5.0876 2.5616 1.8217 1.8217 1.7602 1.4480 1.4480 0.5731 1.0450 1.0450 1.2038 1.0936 1.0936 0.8670 0.8670 0.7402 0.7402 0.5514 0.5514 0.5124 0.5124 0.4507 0.0723 0.4245 0.3782 0.1315 0.3396 0.3125 0.3125 0.1677 0.1721 0.1782 0.1782 0.2974 0.1903 0.1947 0.2802 0.2320 0.2320 0.2667 0.2393 0.2476 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.94689708 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402786.67123454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05685907 PAW double counting = 61826.94215735 -60205.47175600 entropy T*S EENTRO = -0.00028408 eigenvalues EBANDS = -2410.88028540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49635385 eV energy without entropy = -416.49606977 energy(sigma->0) = -416.49625915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11723 total energy-change (2. order) : 0.3185347E-01 (-0.5717837E-03) number of electron 674.0000009 magnetization 0.3803222 augmentation part 200.2031747 magnetization 0.4145537 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.450084 electrons x Angstroem Tr[quadrupol] -14414.489675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005926 eV added-field ion interaction -13.184307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17329E+00 rms(broyden)= 0.17329E+00 rms(prec ) = 0.17345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 18.7323 3.9204 2.5223 2.1507 2.1507 1.7818 0.5911 1.0763 1.0763 1.1463 1.1463 0.7241 0.7241 0.6627 0.6627 0.5333 0.5333 0.5870 0.5870 0.0635 0.4731 0.4731 0.3803 0.1470 0.3487 0.3204 0.3204 0.1704 0.1673 0.1865 0.1865 0.1981 0.2116 0.2914 0.2824 0.2332 0.2332 0.2530 0.2495 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.46204829 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402781.83793310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05455489 PAW double counting = 61825.08706501 -60203.62947364 entropy T*S EENTRO = 0.00189898 eigenvalues EBANDS = -2417.18395349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46450037 eV energy without entropy = -416.46639936 energy(sigma->0) = -416.46513337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) : 0.4738002E-01 (-0.5142773E-03) number of electron 674.0000009 magnetization 0.4827811 augmentation part 199.9461876 magnetization -0.0704938 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.465649 electrons x Angstroem Tr[quadrupol] -14414.697697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006343 eV added-field ion interaction -12.250937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27266E+00 rms(broyden)= 0.27144E+00 rms(prec ) = 0.32111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 18.6166 4.1435 2.4715 2.1735 2.1735 1.9406 0.5916 1.0730 1.0730 1.1264 1.1264 0.7587 0.7587 0.6934 0.6934 0.5782 0.5782 0.5936 0.5936 0.0988 0.0988 0.4578 0.4578 0.4117 0.3805 0.3490 0.3175 0.3175 0.1687 0.1687 0.1709 0.1750 0.2875 0.2757 0.1954 0.2088 0.2259 0.2259 0.2418 0.2531 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.39500146 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402784.22822936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08481089 PAW double counting = 61817.38098186 -60195.91058835 entropy T*S EENTRO = -0.00015818 eigenvalues EBANDS = -2415.72023137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41712036 eV energy without entropy = -416.41696218 energy(sigma->0) = -416.41706763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12728 total energy-change (2. order) :-0.4618403E-01 (-0.5613741E-03) number of electron 674.0000009 magnetization 0.7643835 augmentation part 200.1789936 magnetization 0.7321003 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.448576 electrons x Angstroem Tr[quadrupol] -14413.164738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005887 eV added-field ion interaction -33.215810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16955E+00 rms(broyden)= 0.16866E+00 rms(prec ) = 0.17085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 18.2327 4.4939 2.2431 2.2431 2.3002 2.3002 1.1932 1.1932 0.5689 1.0433 1.0433 0.8309 0.8309 0.7231 0.7231 0.6090 0.6090 0.6189 0.5165 0.5165 0.0937 0.0937 0.4632 0.4040 0.4040 0.3778 0.3571 0.3164 0.3095 0.1674 0.1707 0.1730 0.1753 0.2891 0.1952 0.2788 0.2134 0.2286 0.2286 0.2546 0.2416 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.43058472 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402776.08049418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03211103 PAW double counting = 61821.20939423 -60199.75099837 entropy T*S EENTRO = -0.00020571 eigenvalues EBANDS = -2402.88498880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46330439 eV energy without entropy = -416.46309868 energy(sigma->0) = -416.46323582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11785 total energy-change (2. order) :-0.1707315E-01 (-0.4959057E-03) number of electron 674.0000009 magnetization 0.9445833 augmentation part 200.0971824 magnetization 0.6765802 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.438135 electrons x Angstroem Tr[quadrupol] -14413.440253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005616 eV added-field ion interaction -21.984870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15872E+00 rms(broyden)= 0.15865E+00 rms(prec ) = 0.17527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 17.7655 5.5275 2.2835 2.2835 2.3690 2.3690 1.5018 0.5630 1.1679 1.1679 0.9446 0.9446 0.8634 0.7454 0.7454 0.6250 0.6250 0.6142 0.5264 0.5264 0.4869 0.4869 0.4411 0.0927 0.0927 0.3747 0.3558 0.3137 0.3137 0.3125 0.1674 0.1714 0.1717 0.1755 0.1953 0.2886 0.2780 0.2130 0.2286 0.2286 0.2542 0.2410 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.66179573 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402772.02309115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00937399 PAW double counting = 61825.22716296 -60203.78765655 entropy T*S EENTRO = -0.00332127 eigenvalues EBANDS = -2418.14593393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48037754 eV energy without entropy = -416.47705627 energy(sigma->0) = -416.47927045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11952 total energy-change (2. order) :-0.2463365E-01 (-0.3891727E-03) number of electron 674.0000009 magnetization 0.9753901 augmentation part 200.0753164 magnetization 0.6150442 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.425146 electrons x Angstroem Tr[quadrupol] -14412.477211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005288 eV added-field ion interaction -34.017786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17483E+00 rms(broyden)= 0.17480E+00 rms(prec ) = 0.19549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1755 17.6848 6.1633 2.2244 2.2244 2.4404 2.4404 1.8892 0.5803 1.0623 1.0623 0.9791 0.9791 0.8087 0.8087 0.9089 0.6384 0.6384 0.5057 0.5057 0.5696 0.5696 0.5523 0.0895 0.0895 0.4401 0.3750 0.3639 0.3334 0.3334 0.3321 0.1673 0.1712 0.1739 0.1739 0.1953 0.2099 0.2882 0.2767 0.2767 0.2279 0.2279 0.2405 0.2537 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.62920814 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402766.64850564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97683542 PAW double counting = 61827.24154531 -60205.81338738 entropy T*S EENTRO = -0.00352742 eigenvalues EBANDS = -2411.46847229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50501119 eV energy without entropy = -416.50148376 energy(sigma->0) = -416.50383538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11359 total energy-change (2. order) :-0.1096749E-01 (-0.2186769E-03) number of electron 674.0000009 magnetization 0.9510210 augmentation part 200.0854207 magnetization 0.5985604 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.416458 electrons x Angstroem Tr[quadrupol] -14412.053956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005074 eV added-field ion interaction -38.292879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18523E+00 rms(broyden)= 0.18523E+00 rms(prec ) = 0.20206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0433 11.5278 6.2011 2.5697 2.5697 1.5568 1.5568 1.3540 1.3540 0.6168 1.0391 0.7980 0.7980 0.8237 0.8237 0.5971 0.5971 0.5653 0.5653 0.4467 0.4467 0.0897 0.0897 0.4054 0.3653 0.3405 0.3405 0.3364 0.2967 0.2967 0.2004 0.1731 0.1731 0.1708 0.1673 0.2661 0.2445 0.2445 0.2512 0.2325 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.35432900 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402763.07141586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95691862 PAW double counting = 61827.22588547 -60205.80815920 entropy T*S EENTRO = -0.00347267 eigenvalues EBANDS = -2410.75135673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51597868 eV energy without entropy = -416.51250601 energy(sigma->0) = -416.51482113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) : 0.1871091E-01 (-0.3420028E-03) number of electron 674.0000009 magnetization 0.9818330 augmentation part 200.0802418 magnetization 0.6179598 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.408085 electrons x Angstroem Tr[quadrupol] -14411.822985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004872 eV added-field ion interaction -39.958121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20081E+00 rms(broyden)= 0.20080E+00 rms(prec ) = 0.21811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0355 11.1738 6.5743 2.6150 2.6150 1.4513 1.4513 1.4926 1.4926 0.5579 1.0822 0.8363 0.8363 0.8257 0.8257 0.6105 0.6105 0.4754 0.4754 0.5656 0.5656 0.0826 0.0826 0.4084 0.4084 0.3781 0.3434 0.3219 0.3219 0.3133 0.1731 0.1731 0.1675 0.1708 0.2005 0.2908 0.2667 0.2471 0.2471 0.2507 0.2372 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.68928851 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402760.21373920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96072870 PAW double counting = 61825.81581852 -60204.40385245 entropy T*S EENTRO = -0.00359068 eigenvalues EBANDS = -2411.92321385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49726777 eV energy without entropy = -416.49367709 energy(sigma->0) = -416.49607088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11071 total energy-change (2. order) : 0.2037829E-01 (-0.1829382E-03) number of electron 674.0000009 magnetization 0.9771024 augmentation part 200.1085662 magnetization 0.6756931 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.401023 electrons x Angstroem Tr[quadrupol] -14411.683742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004705 eV added-field ion interaction -40.463084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22048E+00 rms(broyden)= 0.22047E+00 rms(prec ) = 0.23042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0149 10.9875 6.5915 2.5203 2.5203 1.8561 1.8561 1.5936 1.2132 0.9923 0.7619 0.7619 0.8488 0.8488 0.2729 0.2729 0.6561 0.6561 0.5503 0.5503 0.4146 0.4146 0.0567 0.4412 0.4412 0.3644 0.3439 0.3208 0.3208 0.3141 0.1661 0.1765 0.1695 0.1711 0.2058 0.2058 0.2711 0.2711 0.2572 0.2572 0.2536 0.2386 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.18449260 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402757.77722252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96857756 PAW double counting = 61825.80527705 -60204.39686844 entropy T*S EENTRO = -0.00329296 eigenvalues EBANDS = -2413.83914544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47688948 eV energy without entropy = -416.47359652 energy(sigma->0) = -416.47579183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8725 total energy-change (2. order) :-0.1521296E-02 (-0.1219103E-04) number of electron 674.0000009 magnetization 0.9764963 augmentation part 200.1151389 magnetization 0.6903490 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.402226 electrons x Angstroem Tr[quadrupol] -14411.694414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004733 eV added-field ion interaction -40.584434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22015E+00 rms(broyden)= 0.22015E+00 rms(prec ) = 0.22892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 10.9093 6.9009 2.5827 2.5827 1.8470 1.8470 1.5068 1.2071 0.5940 0.5940 0.9906 0.8412 0.8412 0.7402 0.7402 0.6173 0.6173 0.5101 0.5101 0.5311 0.4876 0.4876 0.0112 0.0795 0.4230 0.3544 0.3437 0.3237 0.3237 0.1670 0.1700 0.1713 0.1732 0.1994 0.3141 0.2804 0.2804 0.2639 0.2639 0.2497 0.2364 0.2364 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.06311446 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402758.14707194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96975501 PAW double counting = 61826.02562121 -60204.61796637 entropy T*S EENTRO = -0.00319810 eigenvalues EBANDS = -2413.34995774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47841078 eV energy without entropy = -416.47521268 energy(sigma->0) = -416.47734475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6750 total energy-change (2. order) : 0.2427562E-02 (-0.2038674E-05) number of electron 674.0000009 magnetization 0.9812264 augmentation part 200.1152255 magnetization 0.6952777 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.402337 electrons x Angstroem Tr[quadrupol] -14411.695561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004736 eV added-field ion interaction -40.595678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22001E+00 rms(broyden)= 0.22001E+00 rms(prec ) = 0.22878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9920 10.8834 6.9313 2.5876 2.5876 1.8499 1.8499 1.5371 1.1714 0.4910 0.4910 1.0170 0.8324 0.8324 0.7682 0.7682 0.2045 0.6082 0.6082 0.5450 0.5450 0.5288 0.4384 0.4384 0.0630 0.0630 0.4197 0.3619 0.3465 0.3238 0.3238 0.1671 0.1702 0.1736 0.1718 0.1993 0.3041 0.2797 0.2797 0.2615 0.2615 0.2498 0.2363 0.2363 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.05186746 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402758.18402199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97210877 PAW double counting = 61826.03231271 -60204.62470164 entropy T*S EENTRO = -0.00319773 eigenvalues EBANDS = -2413.30164349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47598322 eV energy without entropy = -416.47278548 energy(sigma->0) = -416.47491731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6032 total energy-change (2. order) : 0.1987534E-02 (-0.7123336E-06) number of electron 674.0000009 magnetization 0.9958211 augmentation part 200.1172637 magnetization 0.7131797 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.401624 electrons x Angstroem Tr[quadrupol] -14411.690960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004719 eV added-field ion interaction -40.523786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22162E+00 rms(broyden)= 0.22162E+00 rms(prec ) = 0.22998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 8.7277 6.5518 2.0497 2.4226 2.4226 1.6046 1.6046 1.6678 1.2484 0.8263 0.8263 0.8464 0.8464 0.2065 0.4846 0.4846 0.6676 0.6676 0.0681 0.0681 0.4505 0.4505 0.4661 0.3995 0.3231 0.3231 0.3507 0.1716 0.1716 0.1672 0.1993 0.3375 0.3055 0.2850 0.2346 0.2381 0.2467 0.2634 0.2634 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.12377628 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402758.00534727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97292160 PAW double counting = 61825.97103680 -60204.56327827 entropy T*S EENTRO = -0.00315966 eigenvalues EBANDS = -2413.55123785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47399568 eV energy without entropy = -416.47083602 energy(sigma->0) = -416.47294246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12273 total energy-change (2. order) :-0.2395097E-01 (-0.1311307E-03) number of electron 674.0000009 magnetization 0.9014014 augmentation part 200.1103907 magnetization 0.6129585 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.412009 electrons x Angstroem Tr[quadrupol] -14411.749379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004966 eV added-field ion interaction -42.800853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20867E+00 rms(broyden)= 0.20867E+00 rms(prec ) = 0.21785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0173 9.4140 6.4282 2.5101 2.4869 2.4869 1.5670 1.5670 1.6399 1.3036 0.8089 0.8089 0.8490 0.8490 0.1728 0.5459 0.5459 0.6684 0.6684 0.4993 0.4490 0.4490 0.0774 0.0774 0.3998 0.3388 0.3388 0.3535 0.1673 0.1697 0.1873 0.1873 0.3328 0.2554 0.2554 0.3049 0.2346 0.2392 0.2826 0.2594 0.2594 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.84646208 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402762.11126832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97372247 PAW double counting = 61828.52791210 -60207.12704239 entropy T*S EENTRO = -0.00324195 eigenvalues EBANDS = -2407.18578332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49794665 eV energy without entropy = -416.49470470 energy(sigma->0) = -416.49686600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.2963646E-01 (-0.1243367E-03) number of electron 674.0000009 magnetization 0.8584221 augmentation part 200.1547927 magnetization 0.6849792 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.418574 electrons x Angstroem Tr[quadrupol] -14411.715285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005126 eV added-field ion interaction -44.731666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22057E+00 rms(broyden)= 0.22052E+00 rms(prec ) = 0.22313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 9.2334 6.4777 3.2055 2.5620 2.5620 1.5577 1.5577 1.6629 1.3125 0.8093 0.8093 0.8524 0.8524 0.1751 0.5676 0.5676 0.6616 0.6616 0.0729 0.0729 0.5012 0.4602 0.4602 0.3194 0.3194 0.4000 0.1739 0.1739 0.1672 0.1710 0.3519 0.2866 0.2866 0.3327 0.3086 0.3086 0.2315 0.2398 0.2442 0.2674 0.2596 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.91549016 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402763.22854314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95760400 PAW double counting = 61828.45601239 -60207.05712323 entropy T*S EENTRO = -0.00176502 eigenvalues EBANDS = -2404.15055095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52758311 eV energy without entropy = -416.52581809 energy(sigma->0) = -416.52699477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12573 total energy-change (2. order) :-0.2845732E-01 (-0.2816331E-03) number of electron 674.0000009 magnetization 0.8073144 augmentation part 200.1675882 magnetization 0.6688048 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.429439 electrons x Angstroem Tr[quadrupol] -14411.791150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005395 eV added-field ion interaction -45.892812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21037E+00 rms(broyden)= 0.21035E+00 rms(prec ) = 0.21183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 9.2510 6.4502 3.9409 2.5816 2.5816 1.7108 1.5065 1.5065 1.2930 0.4651 0.8363 0.8363 0.8290 0.8290 0.5886 0.5886 0.6781 0.6781 0.0633 0.0633 0.5068 0.4728 0.4728 0.4054 0.4054 0.4291 0.3945 0.3465 0.3403 0.1645 0.1686 0.1686 0.1912 0.1912 0.3090 0.2785 0.2785 0.2802 0.2344 0.2489 0.2489 0.2402 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.75407470 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402766.16593830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94836190 PAW double counting = 61828.86782162 -60207.46754492 entropy T*S EENTRO = -0.00099385 eigenvalues EBANDS = -2400.07311426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55604043 eV energy without entropy = -416.55504658 energy(sigma->0) = -416.55570915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13914 total energy-change (2. order) :-0.4456803E-01 (-0.5337677E-03) number of electron 674.0000009 magnetization 0.6625093 augmentation part 200.1730050 magnetization 0.5430213 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.447247 electrons x Angstroem Tr[quadrupol] -14411.865714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005852 eV added-field ion interaction -49.130284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18676E+00 rms(broyden)= 0.18675E+00 rms(prec ) = 0.18784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 9.8204 6.4354 6.9480 2.5211 2.5211 1.7668 1.3697 1.3697 1.2553 0.5237 0.8851 0.8851 0.7017 0.7017 0.8382 0.8382 0.6646 0.6646 0.5386 0.5386 0.0690 0.0690 0.4576 0.4576 0.4324 0.4324 0.3931 0.3715 0.1644 0.1689 0.1710 0.1710 0.2074 0.2074 0.3381 0.3093 0.3087 0.2809 0.2809 0.2738 0.2527 0.2417 0.2417 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.51614570 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402771.19736344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92911150 PAW double counting = 61828.93334567 -60207.52972062 entropy T*S EENTRO = -0.00037897 eigenvalues EBANDS = -2391.83304096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60060846 eV energy without entropy = -416.60022949 energy(sigma->0) = -416.60048213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16515 total energy-change (2. order) :-0.9689437E-01 (-0.2336607E-02) number of electron 674.0000009 magnetization 0.4296644 augmentation part 200.1605212 magnetization 0.2991614 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.486655 electrons x Angstroem Tr[quadrupol] -14412.115150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006929 eV added-field ion interaction -53.459282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11928E+00 rms(broyden)= 0.11928E+00 rms(prec ) = 0.12219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0819 9.5076 7.3421 4.9775 2.2393 2.2393 1.7865 0.5600 1.0624 1.0624 1.0077 0.9621 0.8308 0.8308 0.5652 0.5652 0.5622 0.5622 0.6020 0.6020 0.0735 0.0735 0.4477 0.4477 0.3905 0.1651 0.1743 0.1743 0.1709 0.3339 0.3339 0.2873 0.2873 0.3082 0.2920 0.2291 0.2291 0.2593 0.2495 0.2426 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.18607141 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402781.43060481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87097335 PAW double counting = 61829.19939154 -60207.79215091 entropy T*S EENTRO = -0.00063759 eigenvalues EBANDS = -2377.31183851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69750283 eV energy without entropy = -416.69686524 energy(sigma->0) = -416.69729030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15472 total energy-change (2. order) :-0.5059753E-01 (-0.1367183E-02) number of electron 674.0000009 magnetization 0.3034367 augmentation part 200.1881610 magnetization 0.2711203 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.515891 electrons x Angstroem Tr[quadrupol] -14412.317900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007786 eV added-field ion interaction -58.210169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90908E-01 rms(broyden)= 0.90848E-01 rms(prec ) = 0.91191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 9.4977 7.4558 5.6084 2.2281 2.2281 1.8194 0.5452 1.0609 1.0609 1.0048 1.0048 0.8864 0.8864 0.6633 0.6633 0.5096 0.5096 0.4712 0.4712 0.5749 0.5749 0.0742 0.0742 0.4069 0.4069 0.1656 0.1786 0.1712 0.1699 0.3324 0.3324 0.2887 0.2887 0.2927 0.3020 0.2283 0.2283 0.2509 0.2473 0.2377 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.43432648 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402789.78484310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84063207 PAW double counting = 61827.00275623 -60205.58422041 entropy T*S EENTRO = 0.00171314 eigenvalues EBANDS = -2364.23975745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74810036 eV energy without entropy = -416.74981350 energy(sigma->0) = -416.74867141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13525 total energy-change (2. order) :-0.2519963E-01 (-0.1925101E-03) number of electron 674.0000009 magnetization 0.1489022 augmentation part 200.1908251 magnetization 0.1397959 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.524851 electrons x Angstroem Tr[quadrupol] -14412.314898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008059 eV added-field ion interaction -59.221108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74569E-01 rms(broyden)= 0.74561E-01 rms(prec ) = 0.75077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 9.3768 8.4483 5.9044 2.2346 2.2346 1.7902 1.2382 1.2382 0.5581 1.0290 0.9002 0.9002 0.8665 0.8665 0.7115 0.5209 0.5209 0.5968 0.4798 0.4798 0.5255 0.5255 0.0669 0.0669 0.4001 0.1656 0.1707 0.1707 0.1779 0.3332 0.3332 0.2763 0.2763 0.3065 0.3065 0.2882 0.2018 0.2381 0.2381 0.2507 0.2328 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.42311498 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402790.44437639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81548563 PAW double counting = 61826.95021827 -60205.52918380 entropy T*S EENTRO = 0.00178179 eigenvalues EBANDS = -2362.57163315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77329999 eV energy without entropy = -416.77508177 energy(sigma->0) = -416.77389392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14851 total energy-change (2. order) :-0.3671223E-01 (-0.6964999E-03) number of electron 674.0000009 magnetization 0.0102004 augmentation part 200.1833247 magnetization 0.0079068 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.543416 electrons x Angstroem Tr[quadrupol] -14412.418063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008639 eV added-field ion interaction -61.315854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37117E-01 rms(broyden)= 0.37112E-01 rms(prec ) = 0.39275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 9.5735 8.6908 6.2291 2.2378 2.2378 1.5443 1.5443 1.4703 0.6230 1.0889 1.0889 1.0442 0.8162 0.8162 0.5587 0.5587 0.5769 0.5769 0.6380 0.5619 0.4734 0.4734 0.0598 0.0598 0.3951 0.3951 0.3327 0.3327 0.1656 0.1700 0.1711 0.1800 0.1839 0.3125 0.2748 0.2748 0.2883 0.2664 0.2423 0.2423 0.2517 0.2358 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.32778820 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402794.39560459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77852493 PAW double counting = 61827.05791111 -60205.62757600 entropy T*S EENTRO = 0.00079560 eigenvalues EBANDS = -2356.53314415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81001222 eV energy without entropy = -416.81080782 energy(sigma->0) = -416.81027742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14626 total energy-change (2. order) :-0.3460439E-01 (-0.4562339E-03) number of electron 674.0000009 magnetization 0.0153582 augmentation part 200.1774689 magnetization 0.0219788 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.559741 electrons x Angstroem Tr[quadrupol] -14412.516497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009166 eV added-field ion interaction -63.157936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22306E-01 rms(broyden)= 0.22294E-01 rms(prec ) = 0.26697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 9.6925 9.1302 6.4905 2.1309 2.1309 2.0274 2.0274 0.5835 1.3201 1.1018 1.1018 1.0469 0.7839 0.7839 0.5865 0.5865 0.6852 0.6852 0.6270 0.5541 0.5541 0.0607 0.0607 0.4745 0.4745 0.4013 0.1770 0.1770 0.1668 0.1713 0.1686 0.3328 0.3328 0.3174 0.3098 0.2739 0.2739 0.2875 0.2395 0.2395 0.2328 0.2390 0.2516 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.48517960 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402798.15280679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74012972 PAW double counting = 61826.23082885 -60204.78577265 entropy T*S EENTRO = 0.00072690 eigenvalues EBANDS = -2350.94419493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84461661 eV energy without entropy = -416.84534351 energy(sigma->0) = -416.84485891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13072 total energy-change (2. order) :-0.2405517E-01 (-0.9960606E-04) number of electron 674.0000009 magnetization -0.0176740 augmentation part 200.1789504 magnetization -0.0320524 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.560945 electrons x Angstroem Tr[quadrupol] -14412.484982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009205 eV added-field ion interaction -63.293782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23065E-01 rms(broyden)= 0.23060E-01 rms(prec ) = 0.26972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8231 6.6180 2.2444 2.2444 0.8301 0.8301 1.7046 1.5371 1.5371 1.3468 1.3468 1.1638 0.9391 0.8080 0.8080 0.8104 0.8104 0.6398 0.5979 0.0636 0.0636 0.4883 0.4883 0.4222 0.4222 0.3510 0.3510 0.3467 0.1676 0.1713 0.1713 0.1719 0.3283 0.3003 0.2827 0.2621 0.2621 0.2382 0.2567 0.2469 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.34929367 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402797.82248523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71310383 PAW double counting = 61825.96379872 -60204.50158802 entropy T*S EENTRO = 0.00106305 eigenvalues EBANDS = -2351.15315048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86867178 eV energy without entropy = -416.86973483 energy(sigma->0) = -416.86902613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12292 total energy-change (2. order) :-0.6753906E-02 (-0.9821147E-04) number of electron 674.0000009 magnetization 0.0047497 augmentation part 200.1780734 magnetization -0.0156381 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.566328 electrons x Angstroem Tr[quadrupol] -14412.587103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009383 eV added-field ion interaction -62.211407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31585E-01 rms(broyden)= 0.31582E-01 rms(prec ) = 0.34926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 7.0424 2.5694 2.5694 1.7884 0.8315 0.8315 1.4266 1.4266 1.4711 1.4711 1.1541 0.9499 0.7746 0.7746 0.8398 0.8398 0.6300 0.6198 0.5491 0.0661 0.0661 0.4755 0.4377 0.4267 0.3552 0.3552 0.3606 0.1676 0.1707 0.1707 0.1719 0.3320 0.3040 0.2627 0.2627 0.2821 0.2357 0.2459 0.2500 0.2655 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.43149153 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402798.93680912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70486512 PAW double counting = 61825.16470820 -60203.69491632 entropy T*S EENTRO = 0.00170834 eigenvalues EBANDS = -2351.12776612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87542569 eV energy without entropy = -416.87713403 energy(sigma->0) = -416.87599514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8686 total energy-change (2. order) :-0.2400225E-02 (-0.6024233E-05) number of electron 674.0000009 magnetization 0.0128309 augmentation part 200.1806588 magnetization -0.0189815 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.564406 electrons x Angstroem Tr[quadrupol] -14412.634661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009319 eV added-field ion interaction -60.316313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31715E-01 rms(broyden)= 0.31715E-01 rms(prec ) = 0.34426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8643 7.7152 2.6325 2.6325 1.7681 0.8275 0.8275 1.4674 1.4674 1.3958 1.3958 1.1810 1.1810 1.1381 0.8789 0.7465 0.7465 0.6666 0.6068 0.6068 0.5837 0.0674 0.0674 0.4578 0.4578 0.3992 0.3549 0.3438 0.3438 0.1676 0.1720 0.1707 0.1707 0.2670 0.2670 0.3041 0.2986 0.2789 0.2327 0.2599 0.2599 0.2454 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.32664959 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402798.03509871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69878690 PAW double counting = 61824.79651153 -60203.31961587 entropy T*S EENTRO = 0.00184652 eigenvalues EBANDS = -2353.92819856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87782591 eV energy without entropy = -416.87967244 energy(sigma->0) = -416.87844142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7888 total energy-change (2. order) :-0.1271990E-02 (-0.6944415E-05) number of electron 674.0000009 magnetization 0.0110763 augmentation part 200.1828596 magnetization -0.0218745 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.561696 electrons x Angstroem Tr[quadrupol] -14412.609748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009230 eV added-field ion interaction -60.026697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28788E-01 rms(broyden)= 0.28787E-01 rms(prec ) = 0.30987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 8.2117 2.6281 2.6281 1.7595 0.8125 0.8125 1.4242 1.4242 1.4637 1.3897 1.3897 1.2440 1.0785 0.7750 0.7750 0.7910 0.7910 0.6085 0.6085 0.5888 0.5720 0.0670 0.0670 0.4096 0.4096 0.3619 0.3619 0.3521 0.3521 0.1673 0.1722 0.1707 0.1707 0.2734 0.2734 0.3041 0.2168 0.2790 0.2631 0.2544 0.2544 0.2451 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.61635409 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402797.20286695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69820378 PAW double counting = 61824.65709720 -60203.17967847 entropy T*S EENTRO = 0.00160192 eigenvalues EBANDS = -2355.05110216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87909791 eV energy without entropy = -416.88069983 energy(sigma->0) = -416.87963188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7009 total energy-change (2. order) :-0.3134829E-03 (-0.2027609E-05) number of electron 674.0000009 magnetization 0.0027492 augmentation part 200.1819999 magnetization -0.0239416 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.559748 electrons x Angstroem Tr[quadrupol] -14412.590000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009166 eV added-field ion interaction -59.818541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27332E-01 rms(broyden)= 0.27331E-01 rms(prec ) = 0.29846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 8.3527 2.6561 2.6561 1.8854 0.8481 0.8481 1.4922 1.4922 1.4456 1.3478 1.1975 1.1975 1.0731 0.8227 0.8227 0.8206 0.8206 0.5869 0.5869 0.5794 0.5794 0.0663 0.0663 0.4435 0.4435 0.4408 0.3615 0.3615 0.3503 0.3503 0.1675 0.1722 0.1698 0.1698 0.3034 0.2172 0.2841 0.2841 0.2537 0.2537 0.2709 0.2446 0.2516 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.82457401 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402796.51942366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69801111 PAW double counting = 61824.64781766 -60203.17117520 entropy T*S EENTRO = 0.00111016 eigenvalues EBANDS = -2355.94161814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87941139 eV energy without entropy = -416.88052155 energy(sigma->0) = -416.87978144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6775 total energy-change (2. order) :-0.1780823E-04 (-0.2006508E-05) number of electron 674.0000009 magnetization 0.0023792 augmentation part 200.1829038 magnetization -0.0247484 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.559342 electrons x Angstroem Tr[quadrupol] -14412.669435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009153 eV added-field ion interaction -58.106339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28671E-01 rms(broyden)= 0.28671E-01 rms(prec ) = 0.30878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 6.6156 2.4922 2.4922 1.7464 1.5433 1.2741 1.2741 1.3271 1.3271 1.2301 1.0537 1.0537 0.8361 0.5598 0.5598 0.6240 0.6240 0.6714 0.5857 0.0879 0.0879 0.4834 0.4834 0.4143 0.3735 0.1702 0.1702 0.1723 0.3443 0.3368 0.3159 0.3159 0.2079 0.2314 0.2314 0.2832 0.2706 0.2440 0.2525 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.53678941 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402796.32943493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69707778 PAW double counting = 61824.65586360 -60203.17931518 entropy T*S EENTRO = 0.00125916 eigenvalues EBANDS = -2357.84296171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87942920 eV energy without entropy = -416.88068836 energy(sigma->0) = -416.87984892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7775 total energy-change (2. order) :-0.4704426E-03 (-0.1148789E-04) number of electron 674.0000009 magnetization -0.0102660 augmentation part 200.1803245 magnetization -0.0240974 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.556128 electrons x Angstroem Tr[quadrupol] -14412.641543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009048 eV added-field ion interaction -57.772436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24826E-01 rms(broyden)= 0.24824E-01 rms(prec ) = 0.28079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8353 6.6756 2.4590 2.4590 1.7650 1.2194 1.2194 1.4257 1.4257 1.2924 1.2924 1.1425 1.0546 0.5426 0.5426 0.7699 0.7699 0.7905 0.6657 0.5779 0.5779 0.0892 0.0892 0.4314 0.4314 0.3849 0.1682 0.1722 0.1709 0.3732 0.2015 0.2319 0.2319 0.3393 0.3393 0.3210 0.2632 0.2440 0.2524 0.2524 0.2996 0.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.87079738 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402795.27108952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69678992 PAW double counting = 61824.57449246 -60203.10029395 entropy T*S EENTRO = 0.00012681 eigenvalues EBANDS = -2359.23201542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87989964 eV energy without entropy = -416.88002645 energy(sigma->0) = -416.87994191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7205 total energy-change (2. order) : 0.2442631E-03 (-0.6823911E-05) number of electron 674.0000009 magnetization -0.0189334 augmentation part 200.1815755 magnetization -0.0352542 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.557362 electrons x Angstroem Tr[quadrupol] -14412.651736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009088 eV added-field ion interaction -57.900630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27192E-01 rms(broyden)= 0.27192E-01 rms(prec ) = 0.29833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 6.8150 2.3741 2.3741 1.4094 1.4094 1.6407 1.6407 1.5990 1.4111 1.4111 1.2377 1.0573 0.8601 0.8601 0.5821 0.5821 0.7373 0.6653 0.6653 0.6052 0.0794 0.0794 0.4468 0.4468 0.3978 0.3735 0.1676 0.1709 0.1717 0.3413 0.3413 0.1944 0.3196 0.3108 0.2165 0.2904 0.2495 0.2495 0.2637 0.2400 0.2521 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.74256372 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402795.61489949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69787638 PAW double counting = 61824.60937176 -60203.13582893 entropy T*S EENTRO = 0.00055509 eigenvalues EBANDS = -2358.76058658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87965538 eV energy without entropy = -416.88021047 energy(sigma->0) = -416.87984041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6856 total energy-change (2. order) : 0.3877961E-03 (-0.2525469E-05) number of electron 674.0000009 magnetization -0.0199488 augmentation part 200.1815995 magnetization -0.0323939 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.555924 electrons x Angstroem Tr[quadrupol] -14412.638944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009041 eV added-field ion interaction -57.751183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27438E-01 rms(broyden)= 0.27438E-01 rms(prec ) = 0.30014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8652 6.8139 2.5145 2.5145 2.2709 1.3684 1.3684 1.6208 1.5815 1.4132 1.4132 1.2550 1.0530 0.8895 0.8895 0.8139 0.5755 0.5755 0.6702 0.6702 0.6055 0.0718 0.0718 0.5201 0.4310 0.4310 0.3903 0.3903 0.1664 0.1702 0.1712 0.3469 0.1925 0.3293 0.3184 0.3102 0.2168 0.2543 0.2543 0.2853 0.2646 0.2402 0.2505 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.89205772 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402795.11184363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69874249 PAW double counting = 61824.65403897 -60203.18218053 entropy T*S EENTRO = 0.00029717 eigenvalues EBANDS = -2359.41167245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87926758 eV energy without entropy = -416.87956475 energy(sigma->0) = -416.87936664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6055 total energy-change (2. order) : 0.2329664E-03 (-0.9724916E-06) number of electron 674.0000009 magnetization -0.0216812 augmentation part 200.1814316 magnetization -0.0312405 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.554312 electrons x Angstroem Tr[quadrupol] -14412.627026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008989 eV added-field ion interaction -57.583790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26834E-01 rms(broyden)= 0.26834E-01 rms(prec ) = 0.29477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 6.8236 2.9281 2.9281 2.0662 1.8430 1.8430 1.6865 1.5451 1.1344 1.1344 1.2093 0.9909 0.9909 0.9760 0.9760 0.6452 0.6452 0.6455 0.6455 0.6305 0.6305 0.0615 0.0615 0.4143 0.4143 0.4160 0.3966 0.3510 0.3510 0.1664 0.1706 0.1711 0.1881 0.3271 0.3168 0.2912 0.2912 0.2185 0.2185 0.2673 0.2486 0.2486 0.2536 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.05950303 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402794.63009292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69914834 PAW double counting = 61824.71597449 -60203.24482699 entropy T*S EENTRO = 0.00001703 eigenvalues EBANDS = -2360.06005027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87903461 eV energy without entropy = -416.87905164 energy(sigma->0) = -416.87904029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6620 total energy-change (2. order) : 0.4683959E-03 (-0.1285130E-05) number of electron 674.0000009 magnetization -0.0201184 augmentation part 200.1816989 magnetization -0.0279191 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.551426 electrons x Angstroem Tr[quadrupol] -14413.788594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008896 eV added-field ion interaction -34.250580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26844E-01 rms(broyden)= 0.26844E-01 rms(prec ) = 0.29314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 6.7786 2.8498 2.8498 2.1024 2.1024 1.6741 1.6741 1.3362 1.1277 1.0360 1.0360 0.8040 0.8040 0.8766 0.8392 0.0224 0.0224 0.6547 0.5663 0.5663 0.5791 0.3615 0.3615 0.4125 0.1687 0.1735 0.1894 0.3819 0.3739 0.3454 0.3454 0.2187 0.3113 0.2927 0.2927 0.2355 0.2754 0.2581 0.2581 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.39280563 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402794.20700552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69968014 PAW double counting = 61824.76688305 -60203.29621612 entropy T*S EENTRO = -0.00015464 eigenvalues EBANDS = -2383.81585144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87856622 eV energy without entropy = -416.87841157 energy(sigma->0) = -416.87851467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5508 total energy-change (2. order) :-0.3137928E-04 (-0.4793975E-06) number of electron 674.0000009 magnetization -0.0223624 augmentation part 200.1816900 magnetization -0.0293246 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.550760 electrons x Angstroem Tr[quadrupol] -14414.281251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008874 eV added-field ion interaction -24.349709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26145E-01 rms(broyden)= 0.26145E-01 rms(prec ) = 0.28732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8835 6.8550 2.8415 2.8415 2.1348 2.1348 1.6590 1.6590 1.3603 1.1321 1.0009 1.0009 0.8080 0.8080 0.8991 0.8991 0.0289 0.0289 0.6506 0.5844 0.5844 0.5815 0.3733 0.3733 0.4150 0.1680 0.1727 0.1896 0.1896 0.3780 0.3740 0.3470 0.3470 0.2192 0.3119 0.2962 0.2962 0.2354 0.2736 0.2576 0.2576 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.29369841 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.95384680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69971992 PAW double counting = 61824.78309375 -60203.31317816 entropy T*S EENTRO = -0.00026484 eigenvalues EBANDS = -2393.96911256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87859760 eV energy without entropy = -416.87833276 energy(sigma->0) = -416.87850932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4210 total energy-change (2. order) : 0.6019118E-04 (-0.1413639E-06) number of electron 674.0000009 magnetization -0.0258722 augmentation part 200.1817889 magnetization -0.0327149 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.550931 electrons x Angstroem Tr[quadrupol] -14414.531713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008880 eV added-field ion interaction -19.425963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26392E-01 rms(broyden)= 0.26392E-01 rms(prec ) = 0.28944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 6.8882 2.7248 2.7248 2.5791 2.5791 1.8009 1.4177 1.4177 1.0578 1.0578 1.1323 0.8442 0.8442 0.8924 0.8924 0.6359 0.6359 0.6499 0.0279 0.0279 0.5792 0.3970 0.3970 0.4143 0.1681 0.1721 0.3726 0.3506 0.3506 0.1903 0.3391 0.3391 0.3018 0.3018 0.2370 0.2370 0.2760 0.2323 0.2323 0.2549 0.2375 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.21743937 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.92444458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69978209 PAW double counting = 61824.76781484 -60203.29790434 entropy T*S EENTRO = -0.00025412 eigenvalues EBANDS = -2398.92226334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87853741 eV energy without entropy = -416.87828329 energy(sigma->0) = -416.87845270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5814 total energy-change (2. order) : 0.2884843E-03 (-0.5014428E-06) number of electron 674.0000009 magnetization -0.0257374 augmentation part 200.1821436 magnetization -0.0315936 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.550594 electrons x Angstroem Tr[quadrupol] -14414.604158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008869 eV added-field ion interaction -17.771333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26538E-01 rms(broyden)= 0.26538E-01 rms(prec ) = 0.29102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 6.8841 3.1808 3.1808 2.5369 2.5369 1.7631 1.2771 1.2771 1.4061 1.4061 1.1333 0.8877 0.8877 0.7560 0.7560 0.7036 0.7036 0.6367 0.6367 0.0005 0.0292 0.4647 0.4647 0.3297 0.3297 0.4114 0.1677 0.1776 0.1725 0.1905 0.3781 0.2170 0.3533 0.3533 0.3437 0.3214 0.3013 0.3013 0.2389 0.2820 0.2510 0.2555 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.87207947 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.60991080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70013991 PAW double counting = 61824.78674920 -60203.31752896 entropy T*S EENTRO = -0.00030959 eigenvalues EBANDS = -2400.89076082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87824892 eV energy without entropy = -416.87793933 energy(sigma->0) = -416.87814572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2844 total energy-change (2. order) :-0.3700182E-04 (-0.2116377E-07) number of electron 674.0000009 magnetization -0.0258030 augmentation part 200.1821152 magnetization -0.0318006 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.550767 electrons x Angstroem Tr[quadrupol] -14414.689365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008874 eV added-field ion interaction -16.133627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26571E-01 rms(broyden)= 0.26571E-01 rms(prec ) = 0.29141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 6.9330 3.4812 3.4812 2.4199 2.4199 1.7532 1.2840 1.2840 1.4085 1.4085 1.1391 0.9210 0.9210 0.7933 0.7933 0.6029 0.6029 0.6649 0.6649 0.6254 0.0068 0.0138 0.4938 0.3697 0.3697 0.4154 0.3683 0.3683 0.3695 0.1679 0.1728 0.1870 0.1926 0.3390 0.3390 0.2164 0.3053 0.3053 0.2384 0.2805 0.2805 0.2661 0.2510 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.50977980 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.65153910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70008519 PAW double counting = 61824.78282457 -60203.31353683 entropy T*S EENTRO = -0.00029670 eigenvalues EBANDS = -2402.48689554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87828592 eV energy without entropy = -416.87798922 energy(sigma->0) = -416.87818702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2757 total energy-change (2. order) : 0.3440049E-04 (-0.2728816E-07) number of electron 674.0000009 magnetization -0.0259763 augmentation part 200.1821548 magnetization -0.0316673 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.550485 electrons x Angstroem Tr[quadrupol] -14414.685088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008865 eV added-field ion interaction -16.125369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26411E-01 rms(broyden)= 0.26411E-01 rms(prec ) = 0.28996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9410 6.4096 4.3929 3.2815 2.1072 2.1072 1.4753 1.4753 1.6655 1.2919 1.2919 0.7916 0.7916 0.9436 0.8532 0.8532 0.0008 0.0085 0.4393 0.4393 0.6307 0.5722 0.5722 0.5509 0.4038 0.3366 0.3366 0.1692 0.1738 0.1925 0.1887 0.2161 0.3503 0.3400 0.3236 0.3039 0.3039 0.2497 0.2519 0.2783 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.51804718 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.54606055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70020280 PAW double counting = 61824.80005755 -60203.33084298 entropy T*S EENTRO = -0.00033038 eigenvalues EBANDS = -2402.60061784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87825152 eV energy without entropy = -416.87792115 energy(sigma->0) = -416.87814140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4279 total energy-change (2. order) : 0.1222221E-03 (-0.1155000E-06) number of electron 674.0000009 magnetization -0.0256512 augmentation part 200.1821873 magnetization -0.0308627 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.550325 electrons x Angstroem Tr[quadrupol] -14414.684390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008860 eV added-field ion interaction -16.120686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26273E-01 rms(broyden)= 0.26273E-01 rms(prec ) = 0.28855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9266 6.4232 4.3634 3.3216 2.1037 2.1037 1.4747 1.4747 1.6689 1.2936 1.2936 0.7989 0.7989 0.9435 0.8548 0.8548 0.0005 0.0094 0.4382 0.4382 0.6277 0.5688 0.5688 0.5646 0.4038 0.3712 0.3346 0.3346 0.1683 0.1737 0.1854 0.1926 0.2151 0.3475 0.3384 0.3297 0.2978 0.2425 0.2473 0.2682 0.2682 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.52273564 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.53463606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70087906 PAW double counting = 61824.86189412 -60203.39339017 entropy T*S EENTRO = -0.00035681 eigenvalues EBANDS = -2402.61654775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87812930 eV energy without entropy = -416.87777249 energy(sigma->0) = -416.87801036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2599 total energy-change (2. order) : 0.2967698E-04 (-0.1604715E-07) number of electron 674.0000009 magnetization -0.0258122 augmentation part 200.1822404 magnetization -0.0309212 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.550140 electrons x Angstroem Tr[quadrupol] -14414.681863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008854 eV added-field ion interaction -16.115256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26195E-01 rms(broyden)= 0.26195E-01 rms(prec ) = 0.28770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9266 6.3305 4.0006 4.0006 2.0298 2.0298 1.5426 1.5426 1.6797 1.3031 1.3031 0.8179 0.8179 0.9336 0.8443 0.8443 0.8363 0.0009 0.0088 0.4186 0.4186 0.6310 0.5605 0.5605 0.5625 0.3953 0.1682 0.1738 0.1849 0.1927 0.3312 0.3312 0.2164 0.2293 0.2938 0.2938 0.2501 0.2651 0.2651 0.2957 0.3459 0.3370 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.52817169 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.46541909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70092394 PAW double counting = 61824.86698205 -60203.39857778 entropy T*S EENTRO = -0.00037499 eigenvalues EBANDS = -2402.69109813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87809962 eV energy without entropy = -416.87772463 energy(sigma->0) = -416.87797463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.2663917E-04 (-0.7320127E-09) number of electron 674.0000009 magnetization -0.0284415 augmentation part 200.1822095 magnetization -0.0336374 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.550266 electrons x Angstroem Tr[quadrupol] -14414.683424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008858 eV added-field ion interaction -16.118946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26242E-01 rms(broyden)= 0.26242E-01 rms(prec ) = 0.28817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 6.3225 4.3016 4.3016 2.0637 2.0637 1.6436 1.6436 1.7484 1.4783 1.3138 1.3138 0.7949 0.7949 0.9166 0.8387 0.8387 0.0017 0.0085 0.4282 0.4282 0.6244 0.5679 0.5679 0.5642 0.4390 0.1683 0.1739 0.1842 0.1918 0.2175 0.2276 0.3314 0.3314 0.3555 0.3555 0.2499 0.2682 0.2682 0.2940 0.2940 0.2957 0.3356 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.52447744 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.50524920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70088323 PAW double counting = 61824.85897573 -60203.39049637 entropy T*S EENTRO = -0.00036453 eigenvalues EBANDS = -2402.64764525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87812626 eV energy without entropy = -416.87776173 energy(sigma->0) = -416.87800475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4162 total energy-change (2. order) :-0.1873043E-03 (-0.2109436E-06) number of electron 674.0000009 magnetization -0.0279568 augmentation part 200.1820705 magnetization -0.0336798 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.551120 electrons x Angstroem Tr[quadrupol] -14414.690421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008886 eV added-field ion interaction -16.143957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26639E-01 rms(broyden)= 0.26639E-01 rms(prec ) = 0.29240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 6.3909 4.3742 4.3742 2.2815 2.2815 1.9511 1.6167 1.6167 1.6249 1.2924 1.2924 0.8436 0.8436 0.8867 0.8323 0.8323 0.7811 0.0010 0.0097 0.4279 0.4279 0.6266 0.5579 0.5579 0.5646 0.1681 0.1741 0.1830 0.1907 0.2156 0.2207 0.3756 0.3306 0.3306 0.3586 0.2500 0.2901 0.2901 0.2687 0.2687 0.2921 0.3343 0.3343 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.49943918 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.66816738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70037368 PAW double counting = 61824.76784794 -60203.29863291 entropy T*S EENTRO = -0.00029412 eigenvalues EBANDS = -2402.46017265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87831357 eV energy without entropy = -416.87801945 energy(sigma->0) = -416.87821553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3823 total energy-change (2. order) :-0.1973361E-03 (-0.1379759E-06) number of electron 674.0000009 magnetization -0.0291568 augmentation part 200.1819164 magnetization -0.0355083 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.551667 electrons x Angstroem Tr[quadrupol] -14414.697384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008903 eV added-field ion interaction -16.159992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26670E-01 rms(broyden)= 0.26670E-01 rms(prec ) = 0.29292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9456 5.1172 5.1172 4.4311 2.0613 2.0613 1.7883 1.3787 1.3787 1.3342 1.0630 1.0035 0.9002 0.7779 0.7779 0.4803 0.4803 0.7254 0.6763 0.0053 0.0152 0.5911 0.5047 0.5047 0.3853 0.1703 0.1752 0.1879 0.1879 0.3429 0.3429 0.3425 0.3425 0.2202 0.2278 0.3261 0.2558 0.2798 0.2798 0.2800 0.3024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.48338591 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.84328306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70004755 PAW double counting = 61824.71680029 -60203.24700945 entropy T*S EENTRO = -0.00025002 eigenvalues EBANDS = -2402.26949481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87851090 eV energy without entropy = -416.87826089 energy(sigma->0) = -416.87842756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4725 total energy-change (2. order) :-0.2033399E-03 (-0.2211053E-06) number of electron 674.0000009 magnetization -0.0291587 augmentation part 200.1818187 magnetization -0.0356220 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.551809 electrons x Angstroem Tr[quadrupol] -14414.693988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008908 eV added-field ion interaction -16.164155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26671E-01 rms(broyden)= 0.26671E-01 rms(prec ) = 0.29342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 5.1288 5.1288 4.6291 2.0711 2.0711 1.7898 1.3734 1.3734 1.3350 1.0628 0.9976 0.7903 0.7903 0.8896 0.7678 0.7415 0.7415 0.0014 0.0099 0.4669 0.4669 0.5685 0.5109 0.4879 0.3853 0.3423 0.3423 0.1695 0.1740 0.1840 0.1912 0.3459 0.3459 0.2193 0.2273 0.3214 0.2540 0.2781 0.2781 0.2997 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.47921844 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.81337672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69974083 PAW double counting = 61824.71739439 -60203.24763033 entropy T*S EENTRO = -0.00023731 eigenvalues EBANDS = -2402.29511622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87871424 eV energy without entropy = -416.87847693 energy(sigma->0) = -416.87863514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) : 0.1027604E-04 (-0.1319653E-07) number of electron 674.0000009 magnetization -0.0291506 augmentation part 200.1818210 magnetization -0.0356073 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.551798 electrons x Angstroem Tr[quadrupol] -14414.694046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008908 eV added-field ion interaction -16.163832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26676E-01 rms(broyden)= 0.26676E-01 rms(prec ) = 0.29343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 4.9879 4.9879 4.8956 2.1189 2.1189 1.7890 1.4225 1.4225 1.3163 1.0333 1.0333 0.9800 0.7686 0.7686 0.8474 0.8474 0.7266 0.4725 0.4725 0.0080 0.0080 0.5869 0.5229 0.4948 0.3805 0.3389 0.3389 0.1700 0.1754 0.1844 0.1895 0.3494 0.3363 0.3363 0.2198 0.2273 0.3024 0.2837 0.2837 0.2725 0.2725 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.47954153 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.81367833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69975122 PAW double counting = 61824.71908921 -60203.24932718 entropy T*S EENTRO = -0.00023732 eigenvalues EBANDS = -2402.29513579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87870397 eV energy without entropy = -416.87846665 energy(sigma->0) = -416.87862486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2540 total energy-change (2. order) : 0.5295700E-04 (-0.1282493E-07) number of electron 674.0000009 magnetization -0.0291505 augmentation part 200.1818243 magnetization -0.0357359 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.551823 electrons x Angstroem Tr[quadrupol] -14414.697056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008908 eV added-field ion interaction -16.164570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26814E-01 rms(broyden)= 0.26814E-01 rms(prec ) = 0.29437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 5.0442 5.0442 4.9068 2.2788 2.2788 1.8286 1.4375 1.4375 1.3272 1.1542 1.1542 1.0411 1.0411 0.9195 0.6878 0.6878 0.7958 0.7102 0.4668 0.4668 0.0035 0.0197 0.5879 0.5020 0.5020 0.1700 0.1746 0.1840 0.1897 0.3839 0.3229 0.3229 0.3609 0.3492 0.2179 0.2294 0.3255 0.2537 0.2754 0.2754 0.3118 0.2929 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.47880309 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.88096899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69975566 PAW double counting = 61824.73156722 -60203.26173139 entropy T*S EENTRO = -0.00021301 eigenvalues EBANDS = -2402.22715629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87865101 eV energy without entropy = -416.87843800 energy(sigma->0) = -416.87858001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2012 total energy-change (2. order) : 0.4620364E-05 (-0.5563310E-09) number of electron 674.0000009 magnetization -0.0291505 augmentation part 200.1818243 magnetization -0.0357359 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.551817 electrons x Angstroem Tr[quadrupol] -14414.696964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008908 eV added-field ion interaction -16.164370 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.47900338 Ewald energy TEWEN = 352763.63065937 -Hartree energ DENC = -402793.87913966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69975986 PAW double counting = 61824.73186858 -60203.26203360 entropy T*S EENTRO = -0.00021365 eigenvalues EBANDS = -2402.22918400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87864639 eV energy without entropy = -416.87843274 energy(sigma->0) = -416.87857517 -------------------------------------------------------------------------------------------------------- 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 -73.6301 2 -73.6204 3 -73.6238 4 -73.6247 5 -73.6340 6 -73.6300 7 -73.6299 8 -73.6344 9 -73.6316 10 -73.6197 11 -73.6282 12 -73.6148 13 -73.6280 14 -73.6161 15 -73.6370 16 -73.6282 17 -74.1404 18 -74.1553 19 -74.1447 20 -74.1424 21 -74.1350 22 -74.1519 23 -74.1456 24 -74.1633 25 -74.1492 26 -74.1400 27 -74.1418 28 -74.1389 29 -74.1473 30 -74.1444 31 -74.1428 32 -74.1581 33 -74.1886 34 -74.1403 35 -74.1695 36 -74.1501 37 -74.1311 38 -74.1335 39 -74.1397 40 -74.1367 41 -74.1534 42 -74.1425 43 -74.1458 44 -74.1471 45 -74.1347 46 -74.1462 47 -74.1582 48 -74.1319 49 -73.7421 50 -73.5905 51 -73.6501 52 -73.6150 53 -73.6609 54 -73.6169 55 -73.6453 56 -73.6329 57 -73.6191 58 -73.6346 59 -73.6258 60 -73.6403 61 -73.6509 62 -73.6546 63 -73.6291 64 -73.6348 65 -40.1388 66 -40.4834 67 -39.6021 68 -39.8640 69 -76.6744 70 -76.0311 71 -77.5637 72 -77.4276 73 -95.5372 E-fermi : 0.0222 XC(G=0): -5.1314 alpha+bet : -5.4078 Fermi energy: 0.0221500550 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2067 1.00000 2 -21.9380 1.00000 3 -21.3334 1.00000 4 -20.6068 1.00000 5 -11.2349 1.00000 6 -9.5840 1.00000 7 -9.4318 1.00000 8 -8.5065 1.00000 9 -8.2163 1.00000 10 -7.7448 1.00000 11 -7.7429 1.00000 12 -7.7422 1.00000 13 -7.7366 1.00000 14 -7.7337 1.00000 15 -7.7322 1.00000 16 -7.5784 1.00000 17 -7.5070 1.00000 18 -7.3653 1.00000 19 -7.1070 1.00000 20 -7.0547 1.00000 21 -6.8109 1.00000 22 -6.8093 1.00000 23 -6.8076 1.00000 24 -6.6679 1.00000 25 -6.6673 1.00000 26 -6.6652 1.00000 27 -6.6598 1.00000 28 -6.6579 1.00000 29 -6.6485 1.00000 30 -6.6458 1.00000 31 -6.6427 1.00000 32 -6.6415 1.00000 33 -6.2102 1.00000 34 -6.2050 1.00000 35 -6.2030 1.00000 36 -5.9785 1.00000 37 -5.9125 1.00000 38 -5.9087 1.00000 39 -5.9065 1.00000 40 -5.9020 1.00000 41 -5.8988 1.00000 42 -5.8958 1.00000 43 -5.8932 1.00000 44 -5.8927 1.00000 45 -5.8911 1.00000 46 -5.8888 1.00000 47 -5.8874 1.00000 48 -5.8855 1.00000 49 -5.8817 1.00000 50 -5.8809 1.00000 51 -5.8396 1.00000 52 -5.7997 1.00000 53 -5.7955 1.00000 54 -5.7681 1.00000 55 -5.7386 1.00000 56 -5.7361 1.00000 57 -5.7333 1.00000 58 -5.7319 1.00000 59 -5.7294 1.00000 60 -5.7020 1.00000 61 -5.5523 1.00000 62 -5.5444 1.00000 63 -5.5409 1.00000 64 -5.5387 1.00000 65 -5.5345 1.00000 66 -5.5283 1.00000 67 -5.4214 1.00000 68 -5.4151 1.00000 69 -5.4119 1.00000 70 -5.4101 1.00000 71 -5.4085 1.00000 72 -5.4062 1.00000 73 -5.0727 1.00000 74 -5.0702 1.00000 75 -5.0658 1.00000 76 -5.0643 1.00000 77 -5.0631 1.00000 78 -5.0619 1.00000 79 -4.9905 1.00000 80 -4.9727 1.00000 81 -4.9679 1.00000 82 -4.9364 1.00000 83 -4.9155 1.00000 84 -4.9070 1.00000 85 -4.9025 1.00000 86 -4.8989 1.00000 87 -4.8952 1.00000 88 -4.8683 1.00000 89 -4.8646 1.00000 90 -4.8615 1.00000 91 -4.8593 1.00000 92 -4.8563 1.00000 93 -4.8534 1.00000 94 -4.7838 1.00000 95 -4.6971 1.00000 96 -4.5539 1.00000 97 -4.4650 1.00000 98 -4.4537 1.00000 99 -4.4493 1.00000 100 -4.4477 1.00000 101 -4.4410 1.00000 102 -4.4182 1.00000 103 -4.4036 1.00000 104 -4.3987 1.00000 105 -4.3974 1.00000 106 -4.3936 1.00000 107 -4.3904 1.00000 108 -4.3885 1.00000 109 -4.3874 1.00000 110 -4.3846 1.00000 111 -4.3837 1.00000 112 -4.3813 1.00000 113 -4.3746 1.00000 114 -4.2953 1.00000 115 -4.2632 1.00000 116 -4.2583 1.00000 117 -4.2556 1.00000 118 -4.2531 1.00000 119 -4.2495 1.00000 120 -4.2267 1.00000 121 -4.0996 1.00000 122 -4.0038 1.00000 123 -3.9765 1.00000 124 -3.9702 1.00000 125 -3.9660 1.00000 126 -3.9591 1.00000 127 -3.9551 1.00000 128 -3.9493 1.00000 129 -3.9481 1.00000 130 -3.9152 1.00000 131 -3.8801 1.00000 132 -3.8786 1.00000 133 -3.8749 1.00000 134 -3.8366 1.00000 135 -3.8189 1.00000 136 -3.8136 1.00000 137 -3.8108 1.00000 138 -3.8000 1.00000 139 -3.7964 1.00000 140 -3.7937 1.00000 141 -3.6779 1.00000 142 -3.6669 1.00000 143 -3.6640 1.00000 144 -3.6617 1.00000 145 -3.6565 1.00000 146 -3.6507 1.00000 147 -3.6444 1.00000 148 -3.6425 1.00000 149 -3.6364 1.00000 150 -3.5325 1.00000 151 -3.5312 1.00000 152 -3.4401 1.00000 153 -3.4333 1.00000 154 -3.4324 1.00000 155 -3.4293 1.00000 156 -3.4196 1.00000 157 -3.4163 1.00000 158 -3.3630 1.00000 159 -3.3392 1.00000 160 -3.3371 1.00000 161 -3.3320 1.00000 162 -3.1811 1.00000 163 -3.1787 1.00000 164 -3.1770 1.00000 165 -3.1734 1.00000 166 -3.1709 1.00000 167 -3.1625 1.00000 168 -3.1174 1.00000 169 -3.0759 1.00000 170 -3.0738 1.00000 171 -3.0719 1.00000 172 -3.0671 1.00000 173 -3.0586 1.00000 174 -3.0574 1.00000 175 -3.0417 1.00000 176 -3.0158 1.00000 177 -3.0120 1.00000 178 -3.0029 1.00000 179 -2.9939 1.00000 180 -2.9876 1.00000 181 -2.9827 1.00000 182 -2.9808 1.00000 183 -2.9786 1.00000 184 -2.9769 1.00000 185 -2.9741 1.00000 186 -2.9692 1.00000 187 -2.9666 1.00000 188 -2.9648 1.00000 189 -2.9609 1.00000 190 -2.9596 1.00000 191 -2.9570 1.00000 192 -2.9540 1.00000 193 -2.9473 1.00000 194 -2.9462 1.00000 195 -2.9387 1.00000 196 -2.9017 1.00000 197 -2.8459 1.00000 198 -2.8383 1.00000 199 -2.8365 1.00000 200 -2.8322 1.00000 201 -2.8296 1.00000 202 -2.8090 1.00000 203 -2.7932 1.00000 204 -2.7807 1.00000 205 -2.7692 1.00000 206 -2.7653 1.00000 207 -2.7587 1.00000 208 -2.7138 1.00000 209 -2.6996 1.00000 210 -2.6859 1.00000 211 -2.6794 1.00000 212 -2.6727 1.00000 213 -2.6617 1.00000 214 -2.6532 1.00000 215 -2.6483 1.00000 216 -2.6406 1.00000 217 -2.4464 1.00000 218 -2.3621 1.00000 219 -2.2807 1.00000 220 -2.2754 1.00000 221 -2.2672 1.00000 222 -2.2638 1.00000 223 -2.2596 1.00000 224 -2.2578 1.00000 225 -2.2123 1.00000 226 -2.2083 1.00000 227 -2.2039 1.00000 228 -2.2002 1.00000 229 -2.1973 1.00000 230 -2.1932 1.00000 231 -2.1465 1.00000 232 -2.1451 1.00000 233 -2.1395 1.00000 234 -2.0872 1.00000 235 -2.0745 1.00000 236 -2.0564 1.00000 237 -2.0034 1.00000 238 -2.0015 1.00000 239 -1.9986 1.00000 240 -1.9921 1.00000 241 -1.9886 1.00000 242 -1.9826 1.00000 243 -1.9203 1.00000 244 -1.9111 1.00000 245 -1.9091 1.00000 246 -1.9051 1.00000 247 -1.8404 1.00000 248 -1.7919 1.00000 249 -1.6344 1.00000 250 -1.6224 1.00000 251 -1.6116 1.00000 252 -1.6047 1.00000 253 -1.6032 1.00000 254 -1.5984 1.00000 255 -1.5598 1.00000 256 -1.5545 1.00000 257 -1.5396 1.00000 258 -1.5311 1.00000 259 -1.5257 1.00000 260 -1.5214 1.00000 261 -1.5209 1.00000 262 -1.5160 1.00000 263 -1.4949 1.00000 264 -1.4922 1.00000 265 -1.4889 1.00000 266 -1.4884 1.00000 267 -1.4805 1.00000 268 -1.4745 1.00000 269 -1.3274 1.00000 270 -1.3193 1.00000 271 -1.3154 1.00000 272 -1.3083 1.00000 273 -1.3037 1.00000 274 -1.2992 1.00000 275 -1.2746 1.00000 276 -1.2553 1.00000 277 -1.2509 1.00000 278 -1.2470 1.00000 279 -1.2340 1.00000 280 -1.2068 1.00000 281 -1.2021 1.00000 282 -1.1975 1.00000 283 -1.1951 1.00000 284 -1.1904 1.00000 285 -1.1646 1.00000 286 -1.1601 1.00000 287 -1.0861 1.00000 288 -1.0645 1.00000 289 -1.0447 1.00000 290 -1.0383 1.00000 291 -1.0342 1.00000 292 -1.0266 1.00000 293 -1.0247 1.00000 294 -1.0140 1.00000 295 -0.9236 1.00000 296 -0.9210 1.00000 297 -0.9206 1.00000 298 -0.7452 1.00000 299 -0.7406 1.00000 300 -0.6992 1.00000 301 -0.5238 1.00000 302 -0.5222 1.00000 303 -0.5134 1.00000 304 -0.5109 1.00000 305 -0.5074 1.00000 306 -0.5064 1.00000 307 -0.4483 1.00000 308 -0.4460 1.00000 309 -0.3867 1.00000 310 -0.3290 1.00000 311 -0.3157 1.00000 312 -0.3106 1.00000 313 -0.3072 1.00000 314 -0.2801 1.00000 315 -0.2661 1.00000 316 -0.1984 1.00000 317 -0.1781 1.00000 318 -0.1612 1.00000 319 -0.1103 1.00058 320 -0.1089 1.00066 321 -0.1077 1.00074 322 -0.0001 0.83809 323 0.0034 0.79405 324 0.0508 0.09270 325 0.0518 0.08357 326 0.0553 0.05398 327 0.0587 0.02993 328 0.0603 0.01976 329 0.0639 0.00134 330 0.0677 -0.01330 331 0.0687 -0.01630 332 0.0714 -0.02345 333 0.0778 -0.03319 334 0.0804 -0.03487 335 0.0889 -0.03386 336 0.1230 -0.00759 337 0.1239 -0.00712 338 0.1246 -0.00680 339 0.2024 -0.00000 340 0.2619 -0.00000 341 0.2770 -0.00000 342 0.2826 -0.00000 343 0.2882 -0.00000 344 0.2988 -0.00000 345 0.3025 -0.00000 346 0.3045 -0.00000 347 0.3175 -0.00000 348 0.3205 -0.00000 349 0.3222 -0.00000 350 0.3272 -0.00000 351 0.3291 -0.00000 352 0.3309 -0.00000 353 0.3647 -0.00000 354 0.4195 -0.00000 355 0.6055 -0.00000 356 0.6067 -0.00000 357 0.6090 -0.00000 358 0.6352 -0.00000 359 0.6358 -0.00000 360 0.6364 -0.00000 361 0.7034 -0.00000 362 0.9659 -0.00000 363 0.9749 -0.00000 364 1.0023 -0.00000 365 2.0879 0.00000 366 2.0897 0.00000 367 2.0901 0.00000 368 2.0911 0.00000 369 2.0930 0.00000 370 2.0949 0.00000 371 2.3412 0.00000 372 2.3682 0.00000 373 2.3813 0.00000 374 2.3906 0.00000 375 2.4044 0.00000 376 2.4074 0.00000 377 2.4321 0.00000 378 2.4543 0.00000 379 2.5426 0.00000 380 2.6147 0.00000 381 2.6253 0.00000 382 2.6283 0.00000 383 2.6293 0.00000 384 2.6551 0.00000 385 2.6696 0.00000 386 2.7562 0.00000 387 2.7642 0.00000 388 2.7708 0.00000 389 3.0984 0.00000 390 3.1054 0.00000 391 3.1121 0.00000 392 3.7016 0.00000 393 3.7201 0.00000 394 3.7324 0.00000 395 3.7390 0.00000 396 3.7718 0.00000 397 3.8112 0.00000 398 3.8707 0.00000 399 4.4887 0.00000 400 4.5933 0.00000 401 4.6173 0.00000 402 4.6521 0.00000 403 4.6871 0.00000 404 4.7093 0.00000 405 4.8210 0.00000 406 5.1132 0.00000 407 5.3109 0.00000 408 5.4719 0.00000 409 5.5556 0.00000 410 5.5746 0.00000 411 5.5812 0.00000 412 5.6005 0.00000 413 5.6328 0.00000 414 5.6577 0.00000 415 5.6920 0.00000 416 5.8158 0.00000 417 5.9706 0.00000 418 5.9892 0.00000 419 6.0339 0.00000 420 6.0612 0.00000 421 6.1149 0.00000 422 6.1285 0.00000 423 6.1461 0.00000 424 6.1803 0.00000 425 6.1906 0.00000 426 6.2171 0.00000 427 6.4468 0.00000 428 6.5060 0.00000 429 6.5243 0.00000 430 6.5586 0.00000 431 6.5928 0.00000 432 6.6139 0.00000 433 6.6162 0.00000 434 6.6469 0.00000 435 6.6982 0.00000 436 6.7971 0.00000 437 6.8545 0.00000 438 7.0821 0.00000 439 7.0944 0.00000 440 7.1733 0.00000 441 7.1944 0.00000 442 7.2232 0.00000 443 7.2704 0.00000 444 7.3211 0.00000 445 7.3683 0.00000 446 7.4010 0.00000 447 7.4231 0.00000 448 7.4507 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.2066 1.00000 2 -21.9379 1.00000 3 -21.3332 1.00000 4 -20.6067 1.00000 5 -11.2348 1.00000 6 -9.4435 1.00000 7 -9.3288 1.00000 8 -8.6552 1.00000 9 -8.5059 1.00000 10 -8.0451 1.00000 11 -8.0434 1.00000 12 -7.9770 1.00000 13 -7.5798 1.00000 14 -7.5084 1.00000 15 -7.3687 1.00000 16 -7.3342 1.00000 17 -7.1546 1.00000 18 -7.1535 1.00000 19 -7.0257 1.00000 20 -6.8645 1.00000 21 -6.8250 1.00000 22 -6.8190 1.00000 23 -6.8132 1.00000 24 -6.8069 1.00000 25 -6.6393 1.00000 26 -6.6377 1.00000 27 -6.5825 1.00000 28 -6.4810 1.00000 29 -6.4798 1.00000 30 -6.4436 1.00000 31 -6.4152 1.00000 32 -6.4142 1.00000 33 -6.3165 1.00000 34 -6.3103 1.00000 35 -6.2810 1.00000 36 -6.2006 1.00000 37 -6.1987 1.00000 38 -6.1898 1.00000 39 -6.0950 1.00000 40 -6.0839 1.00000 41 -6.0788 1.00000 42 -6.0546 1.00000 43 -6.0516 1.00000 44 -5.9591 1.00000 45 -5.9413 1.00000 46 -5.9268 1.00000 47 -5.8913 1.00000 48 -5.8771 1.00000 49 -5.8370 1.00000 50 -5.8277 1.00000 51 -5.7684 1.00000 52 -5.7645 1.00000 53 -5.7412 1.00000 54 -5.7329 1.00000 55 -5.7157 1.00000 56 -5.7041 1.00000 57 -5.6937 1.00000 58 -5.6911 1.00000 59 -5.6820 1.00000 60 -5.6760 1.00000 61 -5.6705 1.00000 62 -5.6620 1.00000 63 -5.6572 1.00000 64 -5.6517 1.00000 65 -5.5803 1.00000 66 -5.5697 1.00000 67 -5.5089 1.00000 68 -5.5030 1.00000 69 -5.4454 1.00000 70 -5.4167 1.00000 71 -5.4064 1.00000 72 -5.3368 1.00000 73 -5.3273 1.00000 74 -5.3169 1.00000 75 -5.3147 1.00000 76 -5.2511 1.00000 77 -5.2496 1.00000 78 -5.1303 1.00000 79 -5.1264 1.00000 80 -5.0204 1.00000 81 -5.0149 1.00000 82 -4.9582 1.00000 83 -4.9498 1.00000 84 -4.9198 1.00000 85 -4.9041 1.00000 86 -4.8925 1.00000 87 -4.8200 1.00000 88 -4.8021 1.00000 89 -4.7952 1.00000 90 -4.7781 1.00000 91 -4.7709 1.00000 92 -4.7431 1.00000 93 -4.7393 1.00000 94 -4.7218 1.00000 95 -4.7088 1.00000 96 -4.6854 1.00000 97 -4.6572 1.00000 98 -4.6168 1.00000 99 -4.6061 1.00000 100 -4.5630 1.00000 101 -4.5490 1.00000 102 -4.5041 1.00000 103 -4.5018 1.00000 104 -4.4912 1.00000 105 -4.4716 1.00000 106 -4.4601 1.00000 107 -4.4332 1.00000 108 -4.4246 1.00000 109 -4.3767 1.00000 110 -4.3516 1.00000 111 -4.3419 1.00000 112 -4.3114 1.00000 113 -4.2996 1.00000 114 -4.2813 1.00000 115 -4.2535 1.00000 116 -4.2291 1.00000 117 -4.2216 1.00000 118 -4.1850 1.00000 119 -4.1289 1.00000 120 -4.0923 1.00000 121 -4.0910 1.00000 122 -4.0634 1.00000 123 -4.0486 1.00000 124 -4.0266 1.00000 125 -3.9791 1.00000 126 -3.9671 1.00000 127 -3.9025 1.00000 128 -3.8890 1.00000 129 -3.8872 1.00000 130 -3.8812 1.00000 131 -3.8612 1.00000 132 -3.8393 1.00000 133 -3.7937 1.00000 134 -3.7838 1.00000 135 -3.7787 1.00000 136 -3.7731 1.00000 137 -3.7622 1.00000 138 -3.7327 1.00000 139 -3.7138 1.00000 140 -3.7025 1.00000 141 -3.6838 1.00000 142 -3.6760 1.00000 143 -3.6603 1.00000 144 -3.6524 1.00000 145 -3.6210 1.00000 146 -3.6101 1.00000 147 -3.5780 1.00000 148 -3.5021 1.00000 149 -3.4900 1.00000 150 -3.4808 1.00000 151 -3.4731 1.00000 152 -3.4687 1.00000 153 -3.4619 1.00000 154 -3.4390 1.00000 155 -3.4200 1.00000 156 -3.3917 1.00000 157 -3.3831 1.00000 158 -3.3778 1.00000 159 -3.3505 1.00000 160 -3.3479 1.00000 161 -3.3245 1.00000 162 -3.3091 1.00000 163 -3.2812 1.00000 164 -3.2709 1.00000 165 -3.2662 1.00000 166 -3.2608 1.00000 167 -3.2550 1.00000 168 -3.2340 1.00000 169 -3.2175 1.00000 170 -3.2059 1.00000 171 -3.1942 1.00000 172 -3.1562 1.00000 173 -3.1528 1.00000 174 -3.1479 1.00000 175 -3.1301 1.00000 176 -3.1126 1.00000 177 -3.1060 1.00000 178 -3.0950 1.00000 179 -3.0830 1.00000 180 -3.0733 1.00000 181 -3.0678 1.00000 182 -3.0440 1.00000 183 -3.0273 1.00000 184 -2.9943 1.00000 185 -2.9846 1.00000 186 -2.9712 1.00000 187 -2.9583 1.00000 188 -2.9480 1.00000 189 -2.9430 1.00000 190 -2.9291 1.00000 191 -2.9183 1.00000 192 -2.9163 1.00000 193 -2.9092 1.00000 194 -2.9020 1.00000 195 -2.8934 1.00000 196 -2.8796 1.00000 197 -2.8754 1.00000 198 -2.8684 1.00000 199 -2.8067 1.00000 200 -2.8000 1.00000 201 -2.7639 1.00000 202 -2.7180 1.00000 203 -2.6933 1.00000 204 -2.6570 1.00000 205 -2.6251 1.00000 206 -2.6118 1.00000 207 -2.6052 1.00000 208 -2.5914 1.00000 209 -2.5710 1.00000 210 -2.5063 1.00000 211 -2.4914 1.00000 212 -2.4890 1.00000 213 -2.4811 1.00000 214 -2.4690 1.00000 215 -2.4519 1.00000 216 -2.3311 1.00000 217 -2.3204 1.00000 218 -2.3151 1.00000 219 -2.3059 1.00000 220 -2.2798 1.00000 221 -2.2573 1.00000 222 -2.1586 1.00000 223 -2.1548 1.00000 224 -2.1520 1.00000 225 -2.1474 1.00000 226 -2.1404 1.00000 227 -2.1382 1.00000 228 -2.1336 1.00000 229 -2.1209 1.00000 230 -2.1082 1.00000 231 -2.1053 1.00000 232 -2.0885 1.00000 233 -2.0711 1.00000 234 -2.0514 1.00000 235 -2.0360 1.00000 236 -2.0268 1.00000 237 -2.0177 1.00000 238 -1.9480 1.00000 239 -1.9404 1.00000 240 -1.9309 1.00000 241 -1.9209 1.00000 242 -1.8897 1.00000 243 -1.8754 1.00000 244 -1.8371 1.00000 245 -1.8025 1.00000 246 -1.7636 1.00000 247 -1.7379 1.00000 248 -1.7132 1.00000 249 -1.6950 1.00000 250 -1.6900 1.00000 251 -1.6701 1.00000 252 -1.6532 1.00000 253 -1.5839 1.00000 254 -1.5636 1.00000 255 -1.5559 1.00000 256 -1.5274 1.00000 257 -1.4838 1.00000 258 -1.4780 1.00000 259 -1.3958 1.00000 260 -1.3758 1.00000 261 -1.3695 1.00000 262 -1.3536 1.00000 263 -1.3428 1.00000 264 -1.3346 1.00000 265 -1.3233 1.00000 266 -1.2851 1.00000 267 -1.2771 1.00000 268 -1.2080 1.00000 269 -1.1884 1.00000 270 -1.1694 1.00000 271 -1.1656 1.00000 272 -1.1536 1.00000 273 -1.1481 1.00000 274 -1.1151 1.00000 275 -1.0964 1.00000 276 -1.0898 1.00000 277 -1.0833 1.00000 278 -1.0765 1.00000 279 -1.0722 1.00000 280 -1.0626 1.00000 281 -1.0399 1.00000 282 -1.0358 1.00000 283 -1.0059 1.00000 284 -0.9952 1.00000 285 -0.9804 1.00000 286 -0.9529 1.00000 287 -0.9460 1.00000 288 -0.9245 1.00000 289 -0.9109 1.00000 290 -0.8780 1.00000 291 -0.8688 1.00000 292 -0.8279 1.00000 293 -0.8127 1.00000 294 -0.8109 1.00000 295 -0.8081 1.00000 296 -0.7991 1.00000 297 -0.7612 1.00000 298 -0.6544 1.00000 299 -0.6469 1.00000 300 -0.6067 1.00000 301 -0.5964 1.00000 302 -0.5890 1.00000 303 -0.5836 1.00000 304 -0.5557 1.00000 305 -0.5370 1.00000 306 -0.5203 1.00000 307 -0.4802 1.00000 308 -0.4705 1.00000 309 -0.4529 1.00000 310 -0.4264 1.00000 311 -0.4076 1.00000 312 -0.4027 1.00000 313 -0.3898 1.00000 314 -0.3546 1.00000 315 -0.3429 1.00000 316 -0.3390 1.00000 317 -0.2974 1.00000 318 -0.2912 1.00000 319 -0.2850 1.00000 320 -0.2628 1.00000 321 -0.2316 1.00000 322 -0.2210 1.00000 323 -0.1901 1.00000 324 -0.1827 1.00000 325 -0.1676 1.00000 326 -0.1628 1.00000 327 -0.1553 1.00000 328 -0.1467 1.00001 329 -0.1399 1.00002 330 -0.1096 1.00062 331 -0.1065 1.00083 332 -0.0996 1.00154 333 -0.0930 1.00266 334 -0.0883 1.00385 335 -0.0799 1.00698 336 -0.0637 1.01781 337 0.0116 0.67391 338 0.0306 0.35855 339 0.0351 0.28806 340 0.0395 0.22471 341 0.0873 -0.03460 342 0.0904 -0.03295 343 0.1004 -0.02472 344 0.1054 -0.02012 345 0.1106 -0.01569 346 0.1136 -0.01331 347 0.1381 -0.00250 348 0.1393 -0.00227 349 0.2029 -0.00000 350 0.2551 -0.00000 351 0.2983 -0.00000 352 0.3078 -0.00000 353 0.3267 -0.00000 354 0.3304 -0.00000 355 0.3556 -0.00000 356 0.3604 -0.00000 357 0.3713 -0.00000 358 0.5670 -0.00000 359 0.6788 -0.00000 360 0.6982 -0.00000 361 0.7016 -0.00000 362 0.7935 -0.00000 363 0.8350 -0.00000 364 0.8781 -0.00000 365 0.8915 -0.00000 366 0.9563 -0.00000 367 1.5056 0.00000 368 1.6371 0.00000 369 1.6425 0.00000 370 1.7209 0.00000 371 1.8008 0.00000 372 1.9003 0.00000 373 1.9532 0.00000 374 2.0067 0.00000 375 2.0101 0.00000 376 2.0992 0.00000 377 2.1710 0.00000 378 2.3371 0.00000 379 2.3420 0.00000 380 2.5180 0.00000 381 2.5269 0.00000 382 2.9683 0.00000 383 2.9934 0.00000 384 3.0236 0.00000 385 3.0553 0.00000 386 3.2060 0.00000 387 3.2903 0.00000 388 3.5525 0.00000 389 3.5555 0.00000 390 3.5862 0.00000 391 3.6055 0.00000 392 3.8840 0.00000 393 3.9924 0.00000 394 4.0435 0.00000 395 4.1775 0.00000 396 4.2094 0.00000 397 4.2793 0.00000 398 4.3315 0.00000 399 4.3550 0.00000 400 4.4744 0.00000 401 4.4985 0.00000 402 4.6313 0.00000 403 4.9389 0.00000 404 5.2619 0.00000 405 5.2807 0.00000 406 5.2864 0.00000 407 5.4435 0.00000 408 5.4690 0.00000 409 5.5417 0.00000 410 5.5555 0.00000 411 5.6424 0.00000 412 5.6516 0.00000 413 5.6820 0.00000 414 5.7231 0.00000 415 5.7506 0.00000 416 5.7671 0.00000 417 5.8591 0.00000 418 5.9476 0.00000 419 5.9774 0.00000 420 6.0502 0.00000 421 6.1349 0.00000 422 6.1626 0.00000 423 6.1984 0.00000 424 6.2092 0.00000 425 6.2170 0.00000 426 6.2218 0.00000 427 6.2375 0.00000 428 6.2581 0.00000 429 6.2992 0.00000 430 6.3096 0.00000 431 6.3673 0.00000 432 6.5093 0.00000 433 6.6439 0.00000 434 6.7207 0.00000 435 6.7898 0.00000 436 6.8110 0.00000 437 6.8692 0.00000 438 6.9040 0.00000 439 6.9430 0.00000 440 6.9600 0.00000 441 6.9889 0.00000 442 7.0144 0.00000 443 7.0387 0.00000 444 7.0701 0.00000 445 7.0946 0.00000 446 7.1135 0.00000 447 7.1686 0.00000 448 7.2139 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2065 1.00000 2 -21.9380 1.00000 3 -21.3332 1.00000 4 -20.6067 1.00000 5 -11.2348 1.00000 6 -9.4433 1.00000 7 -9.3290 1.00000 8 -8.6552 1.00000 9 -8.5060 1.00000 10 -8.0450 1.00000 11 -8.0428 1.00000 12 -7.9771 1.00000 13 -7.5795 1.00000 14 -7.5084 1.00000 15 -7.3693 1.00000 16 -7.3345 1.00000 17 -7.1543 1.00000 18 -7.1531 1.00000 19 -7.0269 1.00000 20 -6.8646 1.00000 21 -6.8254 1.00000 22 -6.8211 1.00000 23 -6.8092 1.00000 24 -6.8080 1.00000 25 -6.6385 1.00000 26 -6.6369 1.00000 27 -6.5825 1.00000 28 -6.4812 1.00000 29 -6.4801 1.00000 30 -6.4445 1.00000 31 -6.4153 1.00000 32 -6.4134 1.00000 33 -6.3137 1.00000 34 -6.3104 1.00000 35 -6.2804 1.00000 36 -6.2004 1.00000 37 -6.1974 1.00000 38 -6.1907 1.00000 39 -6.0972 1.00000 40 -6.0839 1.00000 41 -6.0784 1.00000 42 -6.0547 1.00000 43 -6.0508 1.00000 44 -5.9740 1.00000 45 -5.9426 1.00000 46 -5.9346 1.00000 47 -5.9066 1.00000 48 -5.8534 1.00000 49 -5.8361 1.00000 50 -5.8077 1.00000 51 -5.7682 1.00000 52 -5.7662 1.00000 53 -5.7408 1.00000 54 -5.7383 1.00000 55 -5.7189 1.00000 56 -5.7127 1.00000 57 -5.6968 1.00000 58 -5.6832 1.00000 59 -5.6792 1.00000 60 -5.6756 1.00000 61 -5.6652 1.00000 62 -5.6623 1.00000 63 -5.6577 1.00000 64 -5.6375 1.00000 65 -5.5836 1.00000 66 -5.5773 1.00000 67 -5.5086 1.00000 68 -5.5057 1.00000 69 -5.4424 1.00000 70 -5.4153 1.00000 71 -5.4103 1.00000 72 -5.3364 1.00000 73 -5.3292 1.00000 74 -5.3184 1.00000 75 -5.3152 1.00000 76 -5.2520 1.00000 77 -5.2499 1.00000 78 -5.1302 1.00000 79 -5.1290 1.00000 80 -5.0228 1.00000 81 -5.0137 1.00000 82 -4.9533 1.00000 83 -4.9488 1.00000 84 -4.9157 1.00000 85 -4.9031 1.00000 86 -4.8989 1.00000 87 -4.8190 1.00000 88 -4.8059 1.00000 89 -4.8003 1.00000 90 -4.7820 1.00000 91 -4.7689 1.00000 92 -4.7400 1.00000 93 -4.7324 1.00000 94 -4.7219 1.00000 95 -4.7028 1.00000 96 -4.6921 1.00000 97 -4.6641 1.00000 98 -4.6091 1.00000 99 -4.6082 1.00000 100 -4.5598 1.00000 101 -4.5488 1.00000 102 -4.5172 1.00000 103 -4.5013 1.00000 104 -4.4861 1.00000 105 -4.4701 1.00000 106 -4.4673 1.00000 107 -4.4431 1.00000 108 -4.4241 1.00000 109 -4.3558 1.00000 110 -4.3492 1.00000 111 -4.3439 1.00000 112 -4.3168 1.00000 113 -4.3029 1.00000 114 -4.2847 1.00000 115 -4.2411 1.00000 116 -4.2304 1.00000 117 -4.2260 1.00000 118 -4.1845 1.00000 119 -4.1266 1.00000 120 -4.0924 1.00000 121 -4.0829 1.00000 122 -4.0731 1.00000 123 -4.0491 1.00000 124 -4.0282 1.00000 125 -3.9834 1.00000 126 -3.9641 1.00000 127 -3.9025 1.00000 128 -3.8924 1.00000 129 -3.8880 1.00000 130 -3.8692 1.00000 131 -3.8499 1.00000 132 -3.8416 1.00000 133 -3.7909 1.00000 134 -3.7844 1.00000 135 -3.7785 1.00000 136 -3.7756 1.00000 137 -3.7638 1.00000 138 -3.7375 1.00000 139 -3.7142 1.00000 140 -3.7041 1.00000 141 -3.6879 1.00000 142 -3.6748 1.00000 143 -3.6596 1.00000 144 -3.6517 1.00000 145 -3.6210 1.00000 146 -3.5974 1.00000 147 -3.5761 1.00000 148 -3.4999 1.00000 149 -3.4893 1.00000 150 -3.4833 1.00000 151 -3.4764 1.00000 152 -3.4704 1.00000 153 -3.4620 1.00000 154 -3.4413 1.00000 155 -3.4132 1.00000 156 -3.3917 1.00000 157 -3.3782 1.00000 158 -3.3632 1.00000 159 -3.3511 1.00000 160 -3.3389 1.00000 161 -3.3264 1.00000 162 -3.3131 1.00000 163 -3.2842 1.00000 164 -3.2712 1.00000 165 -3.2686 1.00000 166 -3.2638 1.00000 167 -3.2535 1.00000 168 -3.2327 1.00000 169 -3.2209 1.00000 170 -3.2067 1.00000 171 -3.1935 1.00000 172 -3.1556 1.00000 173 -3.1494 1.00000 174 -3.1439 1.00000 175 -3.1202 1.00000 176 -3.1102 1.00000 177 -3.1054 1.00000 178 -3.0954 1.00000 179 -3.0891 1.00000 180 -3.0744 1.00000 181 -3.0665 1.00000 182 -3.0510 1.00000 183 -3.0332 1.00000 184 -2.9925 1.00000 185 -2.9859 1.00000 186 -2.9740 1.00000 187 -2.9609 1.00000 188 -2.9498 1.00000 189 -2.9474 1.00000 190 -2.9282 1.00000 191 -2.9201 1.00000 192 -2.9110 1.00000 193 -2.9059 1.00000 194 -2.9005 1.00000 195 -2.8921 1.00000 196 -2.8821 1.00000 197 -2.8733 1.00000 198 -2.8684 1.00000 199 -2.8177 1.00000 200 -2.8028 1.00000 201 -2.7730 1.00000 202 -2.7042 1.00000 203 -2.6975 1.00000 204 -2.6881 1.00000 205 -2.6208 1.00000 206 -2.6170 1.00000 207 -2.6014 1.00000 208 -2.5953 1.00000 209 -2.5573 1.00000 210 -2.5423 1.00000 211 -2.4932 1.00000 212 -2.4897 1.00000 213 -2.4814 1.00000 214 -2.4558 1.00000 215 -2.4201 1.00000 216 -2.3296 1.00000 217 -2.3156 1.00000 218 -2.3136 1.00000 219 -2.3078 1.00000 220 -2.3058 1.00000 221 -2.2648 1.00000 222 -2.1588 1.00000 223 -2.1572 1.00000 224 -2.1507 1.00000 225 -2.1472 1.00000 226 -2.1412 1.00000 227 -2.1395 1.00000 228 -2.1350 1.00000 229 -2.1299 1.00000 230 -2.1090 1.00000 231 -2.1044 1.00000 232 -2.0873 1.00000 233 -2.0699 1.00000 234 -2.0414 1.00000 235 -2.0370 1.00000 236 -2.0230 1.00000 237 -2.0140 1.00000 238 -1.9467 1.00000 239 -1.9421 1.00000 240 -1.9298 1.00000 241 -1.9271 1.00000 242 -1.8851 1.00000 243 -1.8722 1.00000 244 -1.8215 1.00000 245 -1.7858 1.00000 246 -1.7640 1.00000 247 -1.7341 1.00000 248 -1.7272 1.00000 249 -1.6972 1.00000 250 -1.6773 1.00000 251 -1.6683 1.00000 252 -1.6592 1.00000 253 -1.5832 1.00000 254 -1.5744 1.00000 255 -1.5522 1.00000 256 -1.5447 1.00000 257 -1.4817 1.00000 258 -1.4775 1.00000 259 -1.3931 1.00000 260 -1.3821 1.00000 261 -1.3733 1.00000 262 -1.3537 1.00000 263 -1.3394 1.00000 264 -1.3353 1.00000 265 -1.3152 1.00000 266 -1.2844 1.00000 267 -1.2779 1.00000 268 -1.2013 1.00000 269 -1.1903 1.00000 270 -1.1654 1.00000 271 -1.1630 1.00000 272 -1.1507 1.00000 273 -1.1467 1.00000 274 -1.1150 1.00000 275 -1.1112 1.00000 276 -1.0904 1.00000 277 -1.0833 1.00000 278 -1.0799 1.00000 279 -1.0712 1.00000 280 -1.0674 1.00000 281 -1.0398 1.00000 282 -1.0355 1.00000 283 -1.0118 1.00000 284 -1.0053 1.00000 285 -0.9755 1.00000 286 -0.9585 1.00000 287 -0.9506 1.00000 288 -0.9188 1.00000 289 -0.9046 1.00000 290 -0.8758 1.00000 291 -0.8688 1.00000 292 -0.8275 1.00000 293 -0.8150 1.00000 294 -0.8100 1.00000 295 -0.8048 1.00000 296 -0.7956 1.00000 297 -0.7775 1.00000 298 -0.6582 1.00000 299 -0.6458 1.00000 300 -0.6105 1.00000 301 -0.5980 1.00000 302 -0.5883 1.00000 303 -0.5735 1.00000 304 -0.5480 1.00000 305 -0.5384 1.00000 306 -0.5185 1.00000 307 -0.4838 1.00000 308 -0.4721 1.00000 309 -0.4538 1.00000 310 -0.4146 1.00000 311 -0.4080 1.00000 312 -0.3969 1.00000 313 -0.3899 1.00000 314 -0.3556 1.00000 315 -0.3403 1.00000 316 -0.3358 1.00000 317 -0.3009 1.00000 318 -0.2887 1.00000 319 -0.2852 1.00000 320 -0.2630 1.00000 321 -0.2279 1.00000 322 -0.2235 1.00000 323 -0.1928 1.00000 324 -0.1869 1.00000 325 -0.1651 1.00000 326 -0.1631 1.00000 327 -0.1545 1.00000 328 -0.1436 1.00001 329 -0.1404 1.00002 330 -0.1116 1.00051 331 -0.1047 1.00098 332 -0.0990 1.00162 333 -0.0959 1.00210 334 -0.0814 1.00632 335 -0.0740 1.01016 336 -0.0585 1.02245 337 0.0127 0.65693 338 0.0303 0.36435 339 0.0371 0.25914 340 0.0416 0.19669 341 0.0877 -0.03444 342 0.0895 -0.03349 343 0.0988 -0.02619 344 0.1038 -0.02152 345 0.1063 -0.01928 346 0.1159 -0.01172 347 0.1382 -0.00248 348 0.1398 -0.00218 349 0.2071 -0.00000 350 0.2676 -0.00000 351 0.2803 -0.00000 352 0.2994 -0.00000 353 0.3282 -0.00000 354 0.3322 -0.00000 355 0.3568 -0.00000 356 0.3658 -0.00000 357 0.3717 -0.00000 358 0.5604 -0.00000 359 0.6788 -0.00000 360 0.6980 -0.00000 361 0.7017 -0.00000 362 0.8087 -0.00000 363 0.8282 -0.00000 364 0.8812 -0.00000 365 0.8963 -0.00000 366 0.9530 -0.00000 367 1.5048 0.00000 368 1.6369 0.00000 369 1.6387 0.00000 370 1.7140 0.00000 371 1.8036 0.00000 372 1.9136 0.00000 373 1.9426 0.00000 374 2.0068 0.00000 375 2.0073 0.00000 376 2.1156 0.00000 377 2.1731 0.00000 378 2.3310 0.00000 379 2.3395 0.00000 380 2.5129 0.00000 381 2.5213 0.00000 382 2.9727 0.00000 383 2.9927 0.00000 384 3.0181 0.00000 385 3.0510 0.00000 386 3.1959 0.00000 387 3.2923 0.00000 388 3.5520 0.00000 389 3.5556 0.00000 390 3.5759 0.00000 391 3.6019 0.00000 392 3.8900 0.00000 393 4.0048 0.00000 394 4.0311 0.00000 395 4.1794 0.00000 396 4.2029 0.00000 397 4.2796 0.00000 398 4.3327 0.00000 399 4.3450 0.00000 400 4.4852 0.00000 401 4.4980 0.00000 402 4.6581 0.00000 403 5.0756 0.00000 404 5.2001 0.00000 405 5.2825 0.00000 406 5.2872 0.00000 407 5.3130 0.00000 408 5.4345 0.00000 409 5.4833 0.00000 410 5.5171 0.00000 411 5.6136 0.00000 412 5.6379 0.00000 413 5.7005 0.00000 414 5.7288 0.00000 415 5.7566 0.00000 416 5.8082 0.00000 417 5.9327 0.00000 418 5.9531 0.00000 419 6.0163 0.00000 420 6.0448 0.00000 421 6.1517 0.00000 422 6.1714 0.00000 423 6.1891 0.00000 424 6.2165 0.00000 425 6.2202 0.00000 426 6.2277 0.00000 427 6.2393 0.00000 428 6.2731 0.00000 429 6.2902 0.00000 430 6.3340 0.00000 431 6.3496 0.00000 432 6.4999 0.00000 433 6.6449 0.00000 434 6.7220 0.00000 435 6.7870 0.00000 436 6.8469 0.00000 437 6.8601 0.00000 438 6.9401 0.00000 439 6.9523 0.00000 440 6.9743 0.00000 441 7.0043 0.00000 442 7.0189 0.00000 443 7.0369 0.00000 444 7.0683 0.00000 445 7.0911 0.00000 446 7.1435 0.00000 447 7.1621 0.00000 448 7.2152 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.2065 1.00000 2 -21.9380 1.00000 3 -21.3332 1.00000 4 -20.6067 1.00000 5 -11.2348 1.00000 6 -9.4440 1.00000 7 -9.3285 1.00000 8 -8.6560 1.00000 9 -8.5048 1.00000 10 -8.0448 1.00000 11 -8.0438 1.00000 12 -7.9767 1.00000 13 -7.5801 1.00000 14 -7.5082 1.00000 15 -7.3729 1.00000 16 -7.3285 1.00000 17 -7.1540 1.00000 18 -7.1530 1.00000 19 -7.0273 1.00000 20 -6.8634 1.00000 21 -6.8259 1.00000 22 -6.8192 1.00000 23 -6.8138 1.00000 24 -6.8108 1.00000 25 -6.6394 1.00000 26 -6.6373 1.00000 27 -6.5822 1.00000 28 -6.4820 1.00000 29 -6.4796 1.00000 30 -6.4424 1.00000 31 -6.4141 1.00000 32 -6.4134 1.00000 33 -6.3147 1.00000 34 -6.3112 1.00000 35 -6.2804 1.00000 36 -6.2031 1.00000 37 -6.1990 1.00000 38 -6.1905 1.00000 39 -6.0907 1.00000 40 -6.0848 1.00000 41 -6.0822 1.00000 42 -6.0556 1.00000 43 -6.0498 1.00000 44 -5.9555 1.00000 45 -5.9433 1.00000 46 -5.9302 1.00000 47 -5.9008 1.00000 48 -5.8706 1.00000 49 -5.8362 1.00000 50 -5.8165 1.00000 51 -5.7669 1.00000 52 -5.7640 1.00000 53 -5.7398 1.00000 54 -5.7366 1.00000 55 -5.7176 1.00000 56 -5.7076 1.00000 57 -5.6938 1.00000 58 -5.6876 1.00000 59 -5.6789 1.00000 60 -5.6747 1.00000 61 -5.6678 1.00000 62 -5.6622 1.00000 63 -5.6593 1.00000 64 -5.6498 1.00000 65 -5.5827 1.00000 66 -5.5676 1.00000 67 -5.5100 1.00000 68 -5.5050 1.00000 69 -5.4435 1.00000 70 -5.4163 1.00000 71 -5.4121 1.00000 72 -5.3335 1.00000 73 -5.3313 1.00000 74 -5.3181 1.00000 75 -5.3140 1.00000 76 -5.2517 1.00000 77 -5.2503 1.00000 78 -5.1300 1.00000 79 -5.1270 1.00000 80 -5.0222 1.00000 81 -5.0119 1.00000 82 -4.9629 1.00000 83 -4.9563 1.00000 84 -4.9167 1.00000 85 -4.9004 1.00000 86 -4.8924 1.00000 87 -4.8305 1.00000 88 -4.8041 1.00000 89 -4.7924 1.00000 90 -4.7848 1.00000 91 -4.7702 1.00000 92 -4.7415 1.00000 93 -4.7360 1.00000 94 -4.7119 1.00000 95 -4.7009 1.00000 96 -4.6832 1.00000 97 -4.6723 1.00000 98 -4.6180 1.00000 99 -4.6008 1.00000 100 -4.5632 1.00000 101 -4.5403 1.00000 102 -4.5016 1.00000 103 -4.5006 1.00000 104 -4.4921 1.00000 105 -4.4715 1.00000 106 -4.4656 1.00000 107 -4.4329 1.00000 108 -4.4243 1.00000 109 -4.3747 1.00000 110 -4.3503 1.00000 111 -4.3413 1.00000 112 -4.3160 1.00000 113 -4.3040 1.00000 114 -4.2807 1.00000 115 -4.2532 1.00000 116 -4.2302 1.00000 117 -4.2192 1.00000 118 -4.1878 1.00000 119 -4.1095 1.00000 120 -4.0973 1.00000 121 -4.0895 1.00000 122 -4.0782 1.00000 123 -4.0491 1.00000 124 -4.0372 1.00000 125 -3.9798 1.00000 126 -3.9599 1.00000 127 -3.9014 1.00000 128 -3.8917 1.00000 129 -3.8850 1.00000 130 -3.8793 1.00000 131 -3.8512 1.00000 132 -3.8336 1.00000 133 -3.8033 1.00000 134 -3.7895 1.00000 135 -3.7789 1.00000 136 -3.7676 1.00000 137 -3.7583 1.00000 138 -3.7292 1.00000 139 -3.7106 1.00000 140 -3.7058 1.00000 141 -3.6933 1.00000 142 -3.6773 1.00000 143 -3.6596 1.00000 144 -3.6543 1.00000 145 -3.6255 1.00000 146 -3.6084 1.00000 147 -3.5782 1.00000 148 -3.5012 1.00000 149 -3.4870 1.00000 150 -3.4810 1.00000 151 -3.4757 1.00000 152 -3.4681 1.00000 153 -3.4616 1.00000 154 -3.4411 1.00000 155 -3.4083 1.00000 156 -3.3920 1.00000 157 -3.3806 1.00000 158 -3.3615 1.00000 159 -3.3520 1.00000 160 -3.3443 1.00000 161 -3.3266 1.00000 162 -3.3064 1.00000 163 -3.2850 1.00000 164 -3.2747 1.00000 165 -3.2704 1.00000 166 -3.2649 1.00000 167 -3.2568 1.00000 168 -3.2339 1.00000 169 -3.2219 1.00000 170 -3.2062 1.00000 171 -3.1930 1.00000 172 -3.1582 1.00000 173 -3.1499 1.00000 174 -3.1369 1.00000 175 -3.1296 1.00000 176 -3.1171 1.00000 177 -3.1051 1.00000 178 -3.0951 1.00000 179 -3.0871 1.00000 180 -3.0718 1.00000 181 -3.0687 1.00000 182 -3.0466 1.00000 183 -3.0194 1.00000 184 -2.9948 1.00000 185 -2.9847 1.00000 186 -2.9759 1.00000 187 -2.9607 1.00000 188 -2.9488 1.00000 189 -2.9432 1.00000 190 -2.9307 1.00000 191 -2.9195 1.00000 192 -2.9091 1.00000 193 -2.9066 1.00000 194 -2.8956 1.00000 195 -2.8892 1.00000 196 -2.8828 1.00000 197 -2.8755 1.00000 198 -2.8633 1.00000 199 -2.8070 1.00000 200 -2.7985 1.00000 201 -2.7709 1.00000 202 -2.7084 1.00000 203 -2.7034 1.00000 204 -2.6675 1.00000 205 -2.6188 1.00000 206 -2.6134 1.00000 207 -2.6013 1.00000 208 -2.5924 1.00000 209 -2.5702 1.00000 210 -2.5462 1.00000 211 -2.4986 1.00000 212 -2.4931 1.00000 213 -2.4818 1.00000 214 -2.4565 1.00000 215 -2.4419 1.00000 216 -2.3297 1.00000 217 -2.3215 1.00000 218 -2.3161 1.00000 219 -2.3131 1.00000 220 -2.2783 1.00000 221 -2.2654 1.00000 222 -2.1598 1.00000 223 -2.1561 1.00000 224 -2.1493 1.00000 225 -2.1466 1.00000 226 -2.1422 1.00000 227 -2.1364 1.00000 228 -2.1308 1.00000 229 -2.1295 1.00000 230 -2.1154 1.00000 231 -2.0995 1.00000 232 -2.0813 1.00000 233 -2.0704 1.00000 234 -2.0442 1.00000 235 -2.0368 1.00000 236 -2.0243 1.00000 237 -2.0177 1.00000 238 -1.9509 1.00000 239 -1.9452 1.00000 240 -1.9227 1.00000 241 -1.9113 1.00000 242 -1.8871 1.00000 243 -1.8693 1.00000 244 -1.8509 1.00000 245 -1.7823 1.00000 246 -1.7629 1.00000 247 -1.7285 1.00000 248 -1.7245 1.00000 249 -1.6951 1.00000 250 -1.6788 1.00000 251 -1.6738 1.00000 252 -1.6656 1.00000 253 -1.5829 1.00000 254 -1.5732 1.00000 255 -1.5482 1.00000 256 -1.5419 1.00000 257 -1.4811 1.00000 258 -1.4770 1.00000 259 -1.3992 1.00000 260 -1.3784 1.00000 261 -1.3740 1.00000 262 -1.3517 1.00000 263 -1.3462 1.00000 264 -1.3326 1.00000 265 -1.3205 1.00000 266 -1.2864 1.00000 267 -1.2658 1.00000 268 -1.2018 1.00000 269 -1.1835 1.00000 270 -1.1698 1.00000 271 -1.1644 1.00000 272 -1.1596 1.00000 273 -1.1457 1.00000 274 -1.1111 1.00000 275 -1.1080 1.00000 276 -1.0888 1.00000 277 -1.0812 1.00000 278 -1.0774 1.00000 279 -1.0670 1.00000 280 -1.0624 1.00000 281 -1.0383 1.00000 282 -1.0357 1.00000 283 -1.0102 1.00000 284 -1.0049 1.00000 285 -0.9702 1.00000 286 -0.9664 1.00000 287 -0.9472 1.00000 288 -0.9284 1.00000 289 -0.9133 1.00000 290 -0.8749 1.00000 291 -0.8725 1.00000 292 -0.8235 1.00000 293 -0.8134 1.00000 294 -0.8101 1.00000 295 -0.8067 1.00000 296 -0.7920 1.00000 297 -0.7696 1.00000 298 -0.6508 1.00000 299 -0.6402 1.00000 300 -0.6325 1.00000 301 -0.6005 1.00000 302 -0.5904 1.00000 303 -0.5788 1.00000 304 -0.5423 1.00000 305 -0.5361 1.00000 306 -0.5227 1.00000 307 -0.4829 1.00000 308 -0.4705 1.00000 309 -0.4503 1.00000 310 -0.4146 1.00000 311 -0.4086 1.00000 312 -0.4031 1.00000 313 -0.3879 1.00000 314 -0.3544 1.00000 315 -0.3436 1.00000 316 -0.3423 1.00000 317 -0.2984 1.00000 318 -0.2889 1.00000 319 -0.2868 1.00000 320 -0.2628 1.00000 321 -0.2338 1.00000 322 -0.2187 1.00000 323 -0.1894 1.00000 324 -0.1826 1.00000 325 -0.1707 1.00000 326 -0.1650 1.00000 327 -0.1522 1.00000 328 -0.1478 1.00001 329 -0.1416 1.00002 330 -0.1116 1.00051 331 -0.1045 1.00100 332 -0.0985 1.00170 333 -0.0946 1.00234 334 -0.0908 1.00316 335 -0.0715 1.01180 336 -0.0615 1.01970 337 0.0141 0.63508 338 0.0295 0.37665 339 0.0383 0.24241 340 0.0426 0.18408 341 0.0901 -0.03317 342 0.0971 -0.02770 343 0.1035 -0.02180 344 0.1051 -0.02037 345 0.1085 -0.01736 346 0.1109 -0.01542 347 0.1390 -0.00233 348 0.1398 -0.00219 349 0.2092 -0.00000 350 0.2780 -0.00000 351 0.2932 -0.00000 352 0.3001 -0.00000 353 0.3207 -0.00000 354 0.3239 -0.00000 355 0.3567 -0.00000 356 0.3621 -0.00000 357 0.3720 -0.00000 358 0.5543 -0.00000 359 0.6836 -0.00000 360 0.6995 -0.00000 361 0.7002 -0.00000 362 0.8105 -0.00000 363 0.8250 -0.00000 364 0.8841 -0.00000 365 0.8867 -0.00000 366 0.9476 -0.00000 367 1.5050 0.00000 368 1.6374 0.00000 369 1.6432 0.00000 370 1.7043 0.00000 371 1.8135 0.00000 372 1.9171 0.00000 373 1.9394 0.00000 374 2.0057 0.00000 375 2.0088 0.00000 376 2.1167 0.00000 377 2.1725 0.00000 378 2.3296 0.00000 379 2.3385 0.00000 380 2.5138 0.00000 381 2.5218 0.00000 382 2.9779 0.00000 383 3.0032 0.00000 384 3.0197 0.00000 385 3.0407 0.00000 386 3.1890 0.00000 387 3.3079 0.00000 388 3.5532 0.00000 389 3.5558 0.00000 390 3.5700 0.00000 391 3.6093 0.00000 392 3.8891 0.00000 393 4.0099 0.00000 394 4.0322 0.00000 395 4.1590 0.00000 396 4.2082 0.00000 397 4.2768 0.00000 398 4.3203 0.00000 399 4.3426 0.00000 400 4.4862 0.00000 401 4.4971 0.00000 402 4.6580 0.00000 403 5.0125 0.00000 404 5.2657 0.00000 405 5.2784 0.00000 406 5.2884 0.00000 407 5.3639 0.00000 408 5.4247 0.00000 409 5.4766 0.00000 410 5.5492 0.00000 411 5.6158 0.00000 412 5.6620 0.00000 413 5.6969 0.00000 414 5.7271 0.00000 415 5.7556 0.00000 416 5.7699 0.00000 417 5.9301 0.00000 418 5.9582 0.00000 419 5.9868 0.00000 420 6.0539 0.00000 421 6.1632 0.00000 422 6.1728 0.00000 423 6.1906 0.00000 424 6.2027 0.00000 425 6.2170 0.00000 426 6.2236 0.00000 427 6.2409 0.00000 428 6.2637 0.00000 429 6.2669 0.00000 430 6.3039 0.00000 431 6.3319 0.00000 432 6.5276 0.00000 433 6.6435 0.00000 434 6.7153 0.00000 435 6.7822 0.00000 436 6.8420 0.00000 437 6.8669 0.00000 438 6.9116 0.00000 439 6.9389 0.00000 440 6.9598 0.00000 441 6.9961 0.00000 442 7.0175 0.00000 443 7.0593 0.00000 444 7.0969 0.00000 445 7.1261 0.00000 446 7.1508 0.00000 447 7.1653 0.00000 448 7.2061 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2066 1.00000 2 -21.9380 1.00000 3 -21.3333 1.00000 4 -20.6067 1.00000 5 -11.2348 1.00000 6 -9.4392 1.00000 7 -8.8747 1.00000 8 -8.8710 1.00000 9 -8.8630 1.00000 10 -8.5053 1.00000 11 -7.5887 1.00000 12 -7.5479 1.00000 13 -7.5309 1.00000 14 -7.5224 1.00000 15 -7.4897 1.00000 16 -7.3645 1.00000 17 -7.1731 1.00000 18 -7.1698 1.00000 19 -7.1691 1.00000 20 -6.7103 1.00000 21 -6.7077 1.00000 22 -6.7008 1.00000 23 -6.6920 1.00000 24 -6.6885 1.00000 25 -6.6861 1.00000 26 -6.4393 1.00000 27 -6.4209 1.00000 28 -6.4106 1.00000 29 -6.3984 1.00000 30 -6.3972 1.00000 31 -6.3911 1.00000 32 -6.3412 1.00000 33 -6.3389 1.00000 34 -6.3347 1.00000 35 -6.3316 1.00000 36 -6.3293 1.00000 37 -6.3265 1.00000 38 -6.2090 1.00000 39 -6.1986 1.00000 40 -6.1896 1.00000 41 -6.1864 1.00000 42 -6.1799 1.00000 43 -6.1759 1.00000 44 -6.1383 1.00000 45 -6.1328 1.00000 46 -6.1288 1.00000 47 -5.9186 1.00000 48 -5.8923 1.00000 49 -5.8897 1.00000 50 -5.8859 1.00000 51 -5.8849 1.00000 52 -5.8831 1.00000 53 -5.8461 1.00000 54 -5.7679 1.00000 55 -5.7625 1.00000 56 -5.7560 1.00000 57 -5.7044 1.00000 58 -5.6944 1.00000 59 -5.6905 1.00000 60 -5.6877 1.00000 61 -5.6826 1.00000 62 -5.6514 1.00000 63 -5.4110 1.00000 64 -5.4091 1.00000 65 -5.3965 1.00000 66 -5.3913 1.00000 67 -5.3885 1.00000 68 -5.3859 1.00000 69 -5.3822 1.00000 70 -5.3792 1.00000 71 -5.3724 1.00000 72 -5.3538 1.00000 73 -5.3457 1.00000 74 -5.3443 1.00000 75 -5.2561 1.00000 76 -5.2535 1.00000 77 -5.2457 1.00000 78 -5.2417 1.00000 79 -5.2389 1.00000 80 -5.2383 1.00000 81 -5.1339 1.00000 82 -5.1213 1.00000 83 -5.1137 1.00000 84 -4.9229 1.00000 85 -4.9136 1.00000 86 -4.9019 1.00000 87 -4.8379 1.00000 88 -4.7989 1.00000 89 -4.7789 1.00000 90 -4.7775 1.00000 91 -4.7696 1.00000 92 -4.7651 1.00000 93 -4.7600 1.00000 94 -4.7521 1.00000 95 -4.7446 1.00000 96 -4.7414 1.00000 97 -4.7312 1.00000 98 -4.7282 1.00000 99 -4.6873 1.00000 100 -4.6237 1.00000 101 -4.6226 1.00000 102 -4.6198 1.00000 103 -4.5188 1.00000 104 -4.4712 1.00000 105 -4.4326 1.00000 106 -4.4307 1.00000 107 -4.4214 1.00000 108 -4.4148 1.00000 109 -4.4099 1.00000 110 -4.3996 1.00000 111 -4.3330 1.00000 112 -4.2770 1.00000 113 -4.2721 1.00000 114 -4.2688 1.00000 115 -4.1649 1.00000 116 -4.1606 1.00000 117 -4.1455 1.00000 118 -4.1013 1.00000 119 -4.0615 1.00000 120 -4.0529 1.00000 121 -4.0510 1.00000 122 -4.0411 1.00000 123 -4.0387 1.00000 124 -4.0355 1.00000 125 -4.0302 1.00000 126 -4.0277 1.00000 127 -4.0249 1.00000 128 -4.0215 1.00000 129 -4.0138 1.00000 130 -3.9763 1.00000 131 -3.7811 1.00000 132 -3.7525 1.00000 133 -3.7450 1.00000 134 -3.7363 1.00000 135 -3.7209 1.00000 136 -3.7152 1.00000 137 -3.7139 1.00000 138 -3.7092 1.00000 139 -3.6751 1.00000 140 -3.6607 1.00000 141 -3.6506 1.00000 142 -3.5857 1.00000 143 -3.5792 1.00000 144 -3.5751 1.00000 145 -3.5694 1.00000 146 -3.5637 1.00000 147 -3.5558 1.00000 148 -3.5118 1.00000 149 -3.4870 1.00000 150 -3.4736 1.00000 151 -3.4698 1.00000 152 -3.4665 1.00000 153 -3.4621 1.00000 154 -3.4591 1.00000 155 -3.4477 1.00000 156 -3.4310 1.00000 157 -3.4143 1.00000 158 -3.4028 1.00000 159 -3.4002 1.00000 160 -3.3903 1.00000 161 -3.3819 1.00000 162 -3.3596 1.00000 163 -3.3397 1.00000 164 -3.3273 1.00000 165 -3.3191 1.00000 166 -3.2667 1.00000 167 -3.2615 1.00000 168 -3.2560 1.00000 169 -3.2036 1.00000 170 -3.1928 1.00000 171 -3.1872 1.00000 172 -3.1826 1.00000 173 -3.1773 1.00000 174 -3.1717 1.00000 175 -3.1689 1.00000 176 -3.1666 1.00000 177 -3.1623 1.00000 178 -3.1341 1.00000 179 -3.1290 1.00000 180 -3.1244 1.00000 181 -3.0989 1.00000 182 -3.0892 1.00000 183 -3.0772 1.00000 184 -3.0708 1.00000 185 -3.0408 1.00000 186 -3.0346 1.00000 187 -3.0275 1.00000 188 -3.0185 1.00000 189 -3.0020 1.00000 190 -2.9951 1.00000 191 -2.9403 1.00000 192 -2.9257 1.00000 193 -2.8877 1.00000 194 -2.8595 1.00000 195 -2.8552 1.00000 196 -2.8530 1.00000 197 -2.8403 1.00000 198 -2.8208 1.00000 199 -2.7509 1.00000 200 -2.7399 1.00000 201 -2.7350 1.00000 202 -2.7282 1.00000 203 -2.7041 1.00000 204 -2.6872 1.00000 205 -2.6687 1.00000 206 -2.6079 1.00000 207 -2.5870 1.00000 208 -2.5813 1.00000 209 -2.5570 1.00000 210 -2.5508 1.00000 211 -2.4634 1.00000 212 -2.4449 1.00000 213 -2.4317 1.00000 214 -2.1900 1.00000 215 -2.1870 1.00000 216 -2.1786 1.00000 217 -2.1094 1.00000 218 -2.1024 1.00000 219 -2.0993 1.00000 220 -2.0960 1.00000 221 -2.0912 1.00000 222 -2.0878 1.00000 223 -2.0678 1.00000 224 -2.0574 1.00000 225 -2.0506 1.00000 226 -2.0183 1.00000 227 -2.0040 1.00000 228 -1.9949 1.00000 229 -1.9868 1.00000 230 -1.9578 1.00000 231 -1.9573 1.00000 232 -1.9450 1.00000 233 -1.9417 1.00000 234 -1.9380 1.00000 235 -1.9346 1.00000 236 -1.9114 1.00000 237 -1.9025 1.00000 238 -1.8970 1.00000 239 -1.8393 1.00000 240 -1.8284 1.00000 241 -1.8202 1.00000 242 -1.8128 1.00000 243 -1.8012 1.00000 244 -1.8000 1.00000 245 -1.7909 1.00000 246 -1.7601 1.00000 247 -1.7059 1.00000 248 -1.6829 1.00000 249 -1.6795 1.00000 250 -1.6749 1.00000 251 -1.6685 1.00000 252 -1.6526 1.00000 253 -1.6469 1.00000 254 -1.6426 1.00000 255 -1.6313 1.00000 256 -1.6196 1.00000 257 -1.5951 1.00000 258 -1.5816 1.00000 259 -1.5771 1.00000 260 -1.5637 1.00000 261 -1.5409 1.00000 262 -1.3573 1.00000 263 -1.3289 1.00000 264 -1.2818 1.00000 265 -1.2381 1.00000 266 -1.2286 1.00000 267 -1.2206 1.00000 268 -1.1802 1.00000 269 -1.1754 1.00000 270 -1.1699 1.00000 271 -1.1661 1.00000 272 -1.1523 1.00000 273 -1.1451 1.00000 274 -1.0707 1.00000 275 -1.0636 1.00000 276 -1.0436 1.00000 277 -0.9691 1.00000 278 -0.9617 1.00000 279 -0.9588 1.00000 280 -0.9562 1.00000 281 -0.9530 1.00000 282 -0.9490 1.00000 283 -0.9379 1.00000 284 -0.9201 1.00000 285 -0.9003 1.00000 286 -0.8416 1.00000 287 -0.8255 1.00000 288 -0.8086 1.00000 289 -0.8023 1.00000 290 -0.7990 1.00000 291 -0.7967 1.00000 292 -0.7901 1.00000 293 -0.7875 1.00000 294 -0.7838 1.00000 295 -0.7769 1.00000 296 -0.7674 1.00000 297 -0.7572 1.00000 298 -0.7532 1.00000 299 -0.7467 1.00000 300 -0.7400 1.00000 301 -0.6974 1.00000 302 -0.6632 1.00000 303 -0.6231 1.00000 304 -0.5922 1.00000 305 -0.5055 1.00000 306 -0.5016 1.00000 307 -0.4965 1.00000 308 -0.4893 1.00000 309 -0.4838 1.00000 310 -0.4700 1.00000 311 -0.3890 1.00000 312 -0.3849 1.00000 313 -0.3809 1.00000 314 -0.3157 1.00000 315 -0.3104 1.00000 316 -0.3082 1.00000 317 -0.3065 1.00000 318 -0.2932 1.00000 319 -0.2877 1.00000 320 -0.2751 1.00000 321 -0.2728 1.00000 322 -0.2575 1.00000 323 -0.2191 1.00000 324 -0.2105 1.00000 325 -0.2070 1.00000 326 -0.2040 1.00000 327 -0.2004 1.00000 328 -0.1897 1.00000 329 -0.1660 1.00000 330 -0.1606 1.00000 331 -0.1558 1.00000 332 -0.1499 1.00001 333 -0.1456 1.00001 334 -0.1440 1.00001 335 -0.1417 1.00002 336 -0.1388 1.00003 337 -0.1321 1.00006 338 -0.1262 1.00011 339 -0.1180 1.00027 340 -0.1053 1.00093 341 -0.1005 1.00142 342 -0.0842 1.00520 343 -0.0392 1.03546 344 0.1333 -0.00364 345 0.1367 -0.00280 346 0.1408 -0.00200 347 0.1439 -0.00154 348 0.1483 -0.00105 349 0.1591 -0.00037 350 0.1867 -0.00002 351 0.1932 -0.00001 352 0.1966 -0.00000 353 0.2173 -0.00000 354 0.4707 -0.00000 355 0.4742 -0.00000 356 0.4852 -0.00000 357 0.4872 -0.00000 358 0.4905 -0.00000 359 0.4948 -0.00000 360 0.7014 -0.00000 361 0.7065 -0.00000 362 0.7135 -0.00000 363 0.7165 -0.00000 364 0.7214 -0.00000 365 0.7226 -0.00000 366 0.8203 -0.00000 367 0.8519 -0.00000 368 0.8713 -0.00000 369 1.2337 -0.00000 370 1.2482 -0.00000 371 1.3440 -0.00000 372 1.7289 0.00000 373 1.7482 0.00000 374 1.7546 0.00000 375 1.7598 0.00000 376 1.8051 0.00000 377 1.8524 0.00000 378 2.7667 0.00000 379 2.7764 0.00000 380 2.8287 0.00000 381 2.9083 0.00000 382 2.9478 0.00000 383 3.0119 0.00000 384 3.3236 0.00000 385 3.3265 0.00000 386 3.3334 0.00000 387 3.7933 0.00000 388 3.8039 0.00000 389 3.8092 0.00000 390 3.9347 0.00000 391 3.9763 0.00000 392 4.0190 0.00000 393 4.0335 0.00000 394 4.0409 0.00000 395 4.0710 0.00000 396 4.1323 0.00000 397 4.2619 0.00000 398 4.2740 0.00000 399 4.2925 0.00000 400 4.6712 0.00000 401 4.6761 0.00000 402 4.6906 0.00000 403 4.8141 0.00000 404 4.8748 0.00000 405 4.9258 0.00000 406 4.9732 0.00000 407 4.9788 0.00000 408 5.0823 0.00000 409 5.3672 0.00000 410 5.4487 0.00000 411 5.5170 0.00000 412 5.5710 0.00000 413 5.6056 0.00000 414 5.6341 0.00000 415 5.7235 0.00000 416 5.8899 0.00000 417 5.9957 0.00000 418 6.0838 0.00000 419 6.0948 0.00000 420 6.1046 0.00000 421 6.1199 0.00000 422 6.1385 0.00000 423 6.1850 0.00000 424 6.2197 0.00000 425 6.2562 0.00000 426 6.2882 0.00000 427 6.3522 0.00000 428 6.4458 0.00000 429 6.4760 0.00000 430 6.5701 0.00000 431 6.6083 0.00000 432 6.6376 0.00000 433 6.6678 0.00000 434 6.6751 0.00000 435 6.7338 0.00000 436 6.7663 0.00000 437 6.8502 0.00000 438 6.8796 0.00000 439 6.9442 0.00000 440 6.9903 0.00000 441 7.0329 0.00000 442 7.0744 0.00000 443 7.1639 0.00000 444 7.2153 0.00000 445 7.2497 0.00000 446 7.2691 0.00000 447 7.4194 0.00000 448 7.4555 0.00000 Fermi energy: 0.0221500550 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2223 1.00000 2 -21.9536 1.00000 3 -21.3334 1.00000 4 -20.6060 1.00000 5 -11.2689 1.00000 6 -9.5841 1.00000 7 -9.4353 1.00000 8 -8.5078 1.00000 9 -8.2163 1.00000 10 -7.7448 1.00000 11 -7.7430 1.00000 12 -7.7425 1.00000 13 -7.7367 1.00000 14 -7.7337 1.00000 15 -7.7322 1.00000 16 -7.6088 1.00000 17 -7.5321 1.00000 18 -7.3771 1.00000 19 -7.1070 1.00000 20 -7.0547 1.00000 21 -6.8108 1.00000 22 -6.8091 1.00000 23 -6.8075 1.00000 24 -6.6678 1.00000 25 -6.6671 1.00000 26 -6.6651 1.00000 27 -6.6597 1.00000 28 -6.6579 1.00000 29 -6.6484 1.00000 30 -6.6458 1.00000 31 -6.6427 1.00000 32 -6.6414 1.00000 33 -6.2099 1.00000 34 -6.2048 1.00000 35 -6.2027 1.00000 36 -5.9795 1.00000 37 -5.9123 1.00000 38 -5.9086 1.00000 39 -5.9063 1.00000 40 -5.9019 1.00000 41 -5.8987 1.00000 42 -5.8957 1.00000 43 -5.8931 1.00000 44 -5.8926 1.00000 45 -5.8909 1.00000 46 -5.8887 1.00000 47 -5.8873 1.00000 48 -5.8854 1.00000 49 -5.8816 1.00000 50 -5.8807 1.00000 51 -5.8401 1.00000 52 -5.7996 1.00000 53 -5.7954 1.00000 54 -5.7684 1.00000 55 -5.7383 1.00000 56 -5.7359 1.00000 57 -5.7330 1.00000 58 -5.7317 1.00000 59 -5.7292 1.00000 60 -5.7027 1.00000 61 -5.5522 1.00000 62 -5.5443 1.00000 63 -5.5408 1.00000 64 -5.5386 1.00000 65 -5.5345 1.00000 66 -5.5285 1.00000 67 -5.4213 1.00000 68 -5.4149 1.00000 69 -5.4117 1.00000 70 -5.4100 1.00000 71 -5.4083 1.00000 72 -5.4061 1.00000 73 -5.0726 1.00000 74 -5.0700 1.00000 75 -5.0656 1.00000 76 -5.0641 1.00000 77 -5.0629 1.00000 78 -5.0617 1.00000 79 -4.9903 1.00000 80 -4.9731 1.00000 81 -4.9680 1.00000 82 -4.9364 1.00000 83 -4.9154 1.00000 84 -4.9070 1.00000 85 -4.9033 1.00000 86 -4.8987 1.00000 87 -4.8951 1.00000 88 -4.8683 1.00000 89 -4.8646 1.00000 90 -4.8615 1.00000 91 -4.8596 1.00000 92 -4.8562 1.00000 93 -4.8533 1.00000 94 -4.8133 1.00000 95 -4.7001 1.00000 96 -4.5547 1.00000 97 -4.4649 1.00000 98 -4.4535 1.00000 99 -4.4492 1.00000 100 -4.4476 1.00000 101 -4.4408 1.00000 102 -4.4181 1.00000 103 -4.4035 1.00000 104 -4.3985 1.00000 105 -4.3972 1.00000 106 -4.3935 1.00000 107 -4.3902 1.00000 108 -4.3883 1.00000 109 -4.3873 1.00000 110 -4.3845 1.00000 111 -4.3836 1.00000 112 -4.3812 1.00000 113 -4.3745 1.00000 114 -4.2958 1.00000 115 -4.2632 1.00000 116 -4.2582 1.00000 117 -4.2554 1.00000 118 -4.2530 1.00000 119 -4.2494 1.00000 120 -4.2288 1.00000 121 -4.1043 1.00000 122 -4.0037 1.00000 123 -3.9763 1.00000 124 -3.9700 1.00000 125 -3.9659 1.00000 126 -3.9590 1.00000 127 -3.9549 1.00000 128 -3.9492 1.00000 129 -3.9479 1.00000 130 -3.9161 1.00000 131 -3.8800 1.00000 132 -3.8785 1.00000 133 -3.8747 1.00000 134 -3.8364 1.00000 135 -3.8188 1.00000 136 -3.8134 1.00000 137 -3.8106 1.00000 138 -3.8000 1.00000 139 -3.7964 1.00000 140 -3.7936 1.00000 141 -3.6779 1.00000 142 -3.6667 1.00000 143 -3.6638 1.00000 144 -3.6615 1.00000 145 -3.6564 1.00000 146 -3.6507 1.00000 147 -3.6443 1.00000 148 -3.6423 1.00000 149 -3.6365 1.00000 150 -3.5323 1.00000 151 -3.5310 1.00000 152 -3.4400 1.00000 153 -3.4332 1.00000 154 -3.4322 1.00000 155 -3.4291 1.00000 156 -3.4195 1.00000 157 -3.4162 1.00000 158 -3.3627 1.00000 159 -3.3389 1.00000 160 -3.3368 1.00000 161 -3.3317 1.00000 162 -3.1818 1.00000 163 -3.1786 1.00000 164 -3.1769 1.00000 165 -3.1734 1.00000 166 -3.1709 1.00000 167 -3.1623 1.00000 168 -3.1259 1.00000 169 -3.0759 1.00000 170 -3.0738 1.00000 171 -3.0718 1.00000 172 -3.0670 1.00000 173 -3.0585 1.00000 174 -3.0573 1.00000 175 -3.0422 1.00000 176 -3.0156 1.00000 177 -3.0121 1.00000 178 -3.0030 1.00000 179 -2.9939 1.00000 180 -2.9875 1.00000 181 -2.9826 1.00000 182 -2.9807 1.00000 183 -2.9784 1.00000 184 -2.9768 1.00000 185 -2.9739 1.00000 186 -2.9689 1.00000 187 -2.9663 1.00000 188 -2.9647 1.00000 189 -2.9606 1.00000 190 -2.9595 1.00000 191 -2.9568 1.00000 192 -2.9539 1.00000 193 -2.9470 1.00000 194 -2.9459 1.00000 195 -2.9388 1.00000 196 -2.9022 1.00000 197 -2.8457 1.00000 198 -2.8381 1.00000 199 -2.8363 1.00000 200 -2.8321 1.00000 201 -2.8294 1.00000 202 -2.8088 1.00000 203 -2.7930 1.00000 204 -2.7806 1.00000 205 -2.7691 1.00000 206 -2.7652 1.00000 207 -2.7586 1.00000 208 -2.7138 1.00000 209 -2.6996 1.00000 210 -2.6857 1.00000 211 -2.6792 1.00000 212 -2.6725 1.00000 213 -2.6615 1.00000 214 -2.6530 1.00000 215 -2.6481 1.00000 216 -2.6404 1.00000 217 -2.4477 1.00000 218 -2.3618 1.00000 219 -2.2805 1.00000 220 -2.2752 1.00000 221 -2.2669 1.00000 222 -2.2636 1.00000 223 -2.2594 1.00000 224 -2.2576 1.00000 225 -2.2121 1.00000 226 -2.2081 1.00000 227 -2.2036 1.00000 228 -2.2000 1.00000 229 -2.1971 1.00000 230 -2.1930 1.00000 231 -2.1462 1.00000 232 -2.1448 1.00000 233 -2.1391 1.00000 234 -2.0870 1.00000 235 -2.0743 1.00000 236 -2.0562 1.00000 237 -2.0032 1.00000 238 -2.0012 1.00000 239 -1.9983 1.00000 240 -1.9919 1.00000 241 -1.9883 1.00000 242 -1.9824 1.00000 243 -1.9200 1.00000 244 -1.9110 1.00000 245 -1.9089 1.00000 246 -1.9049 1.00000 247 -1.8403 1.00000 248 -1.7916 1.00000 249 -1.6342 1.00000 250 -1.6222 1.00000 251 -1.6114 1.00000 252 -1.6045 1.00000 253 -1.6030 1.00000 254 -1.5982 1.00000 255 -1.5595 1.00000 256 -1.5542 1.00000 257 -1.5394 1.00000 258 -1.5308 1.00000 259 -1.5253 1.00000 260 -1.5211 1.00000 261 -1.5206 1.00000 262 -1.5157 1.00000 263 -1.4946 1.00000 264 -1.4919 1.00000 265 -1.4887 1.00000 266 -1.4882 1.00000 267 -1.4803 1.00000 268 -1.4742 1.00000 269 -1.3272 1.00000 270 -1.3191 1.00000 271 -1.3152 1.00000 272 -1.3082 1.00000 273 -1.3035 1.00000 274 -1.2990 1.00000 275 -1.2744 1.00000 276 -1.2550 1.00000 277 -1.2507 1.00000 278 -1.2468 1.00000 279 -1.2337 1.00000 280 -1.2065 1.00000 281 -1.2019 1.00000 282 -1.1972 1.00000 283 -1.1948 1.00000 284 -1.1901 1.00000 285 -1.1643 1.00000 286 -1.1597 1.00000 287 -1.0857 1.00000 288 -1.0643 1.00000 289 -1.0445 1.00000 290 -1.0381 1.00000 291 -1.0340 1.00000 292 -1.0263 1.00000 293 -1.0245 1.00000 294 -1.0138 1.00000 295 -0.9233 1.00000 296 -0.9207 1.00000 297 -0.9202 1.00000 298 -0.7450 1.00000 299 -0.7404 1.00000 300 -0.6989 1.00000 301 -0.5234 1.00000 302 -0.5218 1.00000 303 -0.5131 1.00000 304 -0.5106 1.00000 305 -0.5071 1.00000 306 -0.5061 1.00000 307 -0.4480 1.00000 308 -0.4457 1.00000 309 -0.3868 1.00000 310 -0.3287 1.00000 311 -0.3153 1.00000 312 -0.3103 1.00000 313 -0.3069 1.00000 314 -0.2801 1.00000 315 -0.2659 1.00000 316 -0.1982 1.00000 317 -0.1779 1.00000 318 -0.1612 1.00000 319 -0.1099 1.00060 320 -0.1085 1.00069 321 -0.1074 1.00077 322 0.0003 0.83338 323 0.0038 0.78880 324 0.0511 0.08951 325 0.0521 0.08030 326 0.0556 0.05131 327 0.0590 0.02794 328 0.0607 0.01780 329 0.0644 -0.00053 330 0.0680 -0.01420 331 0.0689 -0.01703 332 0.0717 -0.02416 333 0.0779 -0.03334 334 0.0807 -0.03499 335 0.0890 -0.03379 336 0.1232 -0.00748 337 0.1241 -0.00702 338 0.1248 -0.00670 339 0.1263 -0.00607 340 0.2621 -0.00000 341 0.2763 -0.00000 342 0.2827 -0.00000 343 0.2879 -0.00000 344 0.2990 -0.00000 345 0.3028 -0.00000 346 0.3048 -0.00000 347 0.3178 -0.00000 348 0.3207 -0.00000 349 0.3224 -0.00000 350 0.3275 -0.00000 351 0.3294 -0.00000 352 0.3311 -0.00000 353 0.3651 -0.00000 354 0.4193 -0.00000 355 0.6057 -0.00000 356 0.6069 -0.00000 357 0.6093 -0.00000 358 0.6354 -0.00000 359 0.6360 -0.00000 360 0.6366 -0.00000 361 0.7030 -0.00000 362 0.9659 -0.00000 363 0.9749 -0.00000 364 1.0024 -0.00000 365 2.0881 0.00000 366 2.0899 0.00000 367 2.0902 0.00000 368 2.0912 0.00000 369 2.0932 0.00000 370 2.0950 0.00000 371 2.3413 0.00000 372 2.3684 0.00000 373 2.3814 0.00000 374 2.3908 0.00000 375 2.4046 0.00000 376 2.4075 0.00000 377 2.4321 0.00000 378 2.4543 0.00000 379 2.5427 0.00000 380 2.6149 0.00000 381 2.6254 0.00000 382 2.6285 0.00000 383 2.6294 0.00000 384 2.6552 0.00000 385 2.6698 0.00000 386 2.7563 0.00000 387 2.7643 0.00000 388 2.7709 0.00000 389 3.0985 0.00000 390 3.1055 0.00000 391 3.1122 0.00000 392 3.7016 0.00000 393 3.7201 0.00000 394 3.7324 0.00000 395 3.7391 0.00000 396 3.7719 0.00000 397 3.8112 0.00000 398 3.8587 0.00000 399 4.5526 0.00000 400 4.6152 0.00000 401 4.6417 0.00000 402 4.6854 0.00000 403 4.7078 0.00000 404 4.7310 0.00000 405 4.8232 0.00000 406 5.2646 0.00000 407 5.3458 0.00000 408 5.4845 0.00000 409 5.5723 0.00000 410 5.5793 0.00000 411 5.6003 0.00000 412 5.6230 0.00000 413 5.6368 0.00000 414 5.6756 0.00000 415 5.7986 0.00000 416 5.9226 0.00000 417 5.9854 0.00000 418 6.0366 0.00000 419 6.0660 0.00000 420 6.0871 0.00000 421 6.1291 0.00000 422 6.1535 0.00000 423 6.1816 0.00000 424 6.2802 0.00000 425 6.3645 0.00000 426 6.3964 0.00000 427 6.5692 0.00000 428 6.5903 0.00000 429 6.6178 0.00000 430 6.6456 0.00000 431 6.7131 0.00000 432 6.7297 0.00000 433 6.8141 0.00000 434 6.8619 0.00000 435 6.8782 0.00000 436 6.9897 0.00000 437 7.0485 0.00000 438 7.2128 0.00000 439 7.2533 0.00000 440 7.2783 0.00000 441 7.3217 0.00000 442 7.3509 0.00000 443 7.3841 0.00000 444 7.3999 0.00000 445 7.4058 0.00000 446 7.4609 0.00000 447 7.4932 0.00000 448 7.7426 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.2222 1.00000 2 -21.9535 1.00000 3 -21.3332 1.00000 4 -20.6060 1.00000 5 -11.2689 1.00000 6 -9.4469 1.00000 7 -9.3289 1.00000 8 -8.6552 1.00000 9 -8.5072 1.00000 10 -8.0450 1.00000 11 -8.0434 1.00000 12 -7.9771 1.00000 13 -7.6104 1.00000 14 -7.5336 1.00000 15 -7.3799 1.00000 16 -7.3349 1.00000 17 -7.1545 1.00000 18 -7.1535 1.00000 19 -7.0256 1.00000 20 -6.8645 1.00000 21 -6.8249 1.00000 22 -6.8188 1.00000 23 -6.8132 1.00000 24 -6.8069 1.00000 25 -6.6392 1.00000 26 -6.6376 1.00000 27 -6.5824 1.00000 28 -6.4809 1.00000 29 -6.4797 1.00000 30 -6.4435 1.00000 31 -6.4151 1.00000 32 -6.4141 1.00000 33 -6.3165 1.00000 34 -6.3102 1.00000 35 -6.2810 1.00000 36 -6.2004 1.00000 37 -6.1986 1.00000 38 -6.1897 1.00000 39 -6.0948 1.00000 40 -6.0837 1.00000 41 -6.0786 1.00000 42 -6.0544 1.00000 43 -6.0514 1.00000 44 -5.9594 1.00000 45 -5.9411 1.00000 46 -5.9267 1.00000 47 -5.8916 1.00000 48 -5.8780 1.00000 49 -5.8369 1.00000 50 -5.8278 1.00000 51 -5.7682 1.00000 52 -5.7644 1.00000 53 -5.7411 1.00000 54 -5.7328 1.00000 55 -5.7156 1.00000 56 -5.7041 1.00000 57 -5.6937 1.00000 58 -5.6910 1.00000 59 -5.6818 1.00000 60 -5.6760 1.00000 61 -5.6704 1.00000 62 -5.6619 1.00000 63 -5.6571 1.00000 64 -5.6517 1.00000 65 -5.5802 1.00000 66 -5.5698 1.00000 67 -5.5088 1.00000 68 -5.5030 1.00000 69 -5.4453 1.00000 70 -5.4165 1.00000 71 -5.4063 1.00000 72 -5.3366 1.00000 73 -5.3271 1.00000 74 -5.3167 1.00000 75 -5.3146 1.00000 76 -5.2510 1.00000 77 -5.2494 1.00000 78 -5.1302 1.00000 79 -5.1264 1.00000 80 -5.0204 1.00000 81 -5.0149 1.00000 82 -4.9582 1.00000 83 -4.9496 1.00000 84 -4.9200 1.00000 85 -4.9043 1.00000 86 -4.8942 1.00000 87 -4.8308 1.00000 88 -4.8074 1.00000 89 -4.7979 1.00000 90 -4.7788 1.00000 91 -4.7748 1.00000 92 -4.7477 1.00000 93 -4.7402 1.00000 94 -4.7224 1.00000 95 -4.7090 1.00000 96 -4.6862 1.00000 97 -4.6574 1.00000 98 -4.6169 1.00000 99 -4.6060 1.00000 100 -4.5630 1.00000 101 -4.5488 1.00000 102 -4.5040 1.00000 103 -4.5017 1.00000 104 -4.4911 1.00000 105 -4.4714 1.00000 106 -4.4600 1.00000 107 -4.4331 1.00000 108 -4.4245 1.00000 109 -4.3772 1.00000 110 -4.3515 1.00000 111 -4.3419 1.00000 112 -4.3113 1.00000 113 -4.2998 1.00000 114 -4.2811 1.00000 115 -4.2538 1.00000 116 -4.2289 1.00000 117 -4.2220 1.00000 118 -4.1860 1.00000 119 -4.1320 1.00000 120 -4.0921 1.00000 121 -4.0909 1.00000 122 -4.0638 1.00000 123 -4.0484 1.00000 124 -4.0276 1.00000 125 -3.9791 1.00000 126 -3.9671 1.00000 127 -3.9024 1.00000 128 -3.8888 1.00000 129 -3.8870 1.00000 130 -3.8811 1.00000 131 -3.8610 1.00000 132 -3.8394 1.00000 133 -3.7936 1.00000 134 -3.7837 1.00000 135 -3.7786 1.00000 136 -3.7729 1.00000 137 -3.7622 1.00000 138 -3.7326 1.00000 139 -3.7137 1.00000 140 -3.7024 1.00000 141 -3.6836 1.00000 142 -3.6758 1.00000 143 -3.6601 1.00000 144 -3.6523 1.00000 145 -3.6208 1.00000 146 -3.6099 1.00000 147 -3.5783 1.00000 148 -3.5019 1.00000 149 -3.4899 1.00000 150 -3.4806 1.00000 151 -3.4731 1.00000 152 -3.4686 1.00000 153 -3.4617 1.00000 154 -3.4388 1.00000 155 -3.4198 1.00000 156 -3.3914 1.00000 157 -3.3829 1.00000 158 -3.3776 1.00000 159 -3.3504 1.00000 160 -3.3477 1.00000 161 -3.3244 1.00000 162 -3.3090 1.00000 163 -3.2809 1.00000 164 -3.2716 1.00000 165 -3.2661 1.00000 166 -3.2610 1.00000 167 -3.2549 1.00000 168 -3.2341 1.00000 169 -3.2175 1.00000 170 -3.2058 1.00000 171 -3.1940 1.00000 172 -3.1563 1.00000 173 -3.1544 1.00000 174 -3.1478 1.00000 175 -3.1303 1.00000 176 -3.1125 1.00000 177 -3.1057 1.00000 178 -3.0951 1.00000 179 -3.0835 1.00000 180 -3.0737 1.00000 181 -3.0676 1.00000 182 -3.0444 1.00000 183 -3.0285 1.00000 184 -2.9956 1.00000 185 -2.9846 1.00000 186 -2.9714 1.00000 187 -2.9587 1.00000 188 -2.9479 1.00000 189 -2.9429 1.00000 190 -2.9291 1.00000 191 -2.9181 1.00000 192 -2.9162 1.00000 193 -2.9090 1.00000 194 -2.9019 1.00000 195 -2.8933 1.00000 196 -2.8795 1.00000 197 -2.8752 1.00000 198 -2.8683 1.00000 199 -2.8073 1.00000 200 -2.8003 1.00000 201 -2.7643 1.00000 202 -2.7179 1.00000 203 -2.6933 1.00000 204 -2.6569 1.00000 205 -2.6249 1.00000 206 -2.6116 1.00000 207 -2.6051 1.00000 208 -2.5912 1.00000 209 -2.5709 1.00000 210 -2.5062 1.00000 211 -2.4913 1.00000 212 -2.4888 1.00000 213 -2.4809 1.00000 214 -2.4689 1.00000 215 -2.4518 1.00000 216 -2.3309 1.00000 217 -2.3202 1.00000 218 -2.3149 1.00000 219 -2.3058 1.00000 220 -2.2796 1.00000 221 -2.2572 1.00000 222 -2.1584 1.00000 223 -2.1546 1.00000 224 -2.1518 1.00000 225 -2.1471 1.00000 226 -2.1401 1.00000 227 -2.1381 1.00000 228 -2.1335 1.00000 229 -2.1207 1.00000 230 -2.1079 1.00000 231 -2.1051 1.00000 232 -2.0882 1.00000 233 -2.0707 1.00000 234 -2.0512 1.00000 235 -2.0358 1.00000 236 -2.0265 1.00000 237 -2.0176 1.00000 238 -1.9478 1.00000 239 -1.9402 1.00000 240 -1.9307 1.00000 241 -1.9207 1.00000 242 -1.8896 1.00000 243 -1.8752 1.00000 244 -1.8369 1.00000 245 -1.8023 1.00000 246 -1.7634 1.00000 247 -1.7377 1.00000 248 -1.7130 1.00000 249 -1.6948 1.00000 250 -1.6898 1.00000 251 -1.6698 1.00000 252 -1.6530 1.00000 253 -1.5837 1.00000 254 -1.5633 1.00000 255 -1.5557 1.00000 256 -1.5273 1.00000 257 -1.4836 1.00000 258 -1.4778 1.00000 259 -1.3955 1.00000 260 -1.3755 1.00000 261 -1.3693 1.00000 262 -1.3534 1.00000 263 -1.3425 1.00000 264 -1.3344 1.00000 265 -1.3230 1.00000 266 -1.2849 1.00000 267 -1.2769 1.00000 268 -1.2078 1.00000 269 -1.1882 1.00000 270 -1.1691 1.00000 271 -1.1653 1.00000 272 -1.1533 1.00000 273 -1.1478 1.00000 274 -1.1148 1.00000 275 -1.0961 1.00000 276 -1.0895 1.00000 277 -1.0831 1.00000 278 -1.0762 1.00000 279 -1.0719 1.00000 280 -1.0623 1.00000 281 -1.0396 1.00000 282 -1.0356 1.00000 283 -1.0057 1.00000 284 -0.9950 1.00000 285 -0.9801 1.00000 286 -0.9527 1.00000 287 -0.9457 1.00000 288 -0.9242 1.00000 289 -0.9107 1.00000 290 -0.8778 1.00000 291 -0.8686 1.00000 292 -0.8276 1.00000 293 -0.8125 1.00000 294 -0.8107 1.00000 295 -0.8079 1.00000 296 -0.7988 1.00000 297 -0.7609 1.00000 298 -0.6542 1.00000 299 -0.6467 1.00000 300 -0.6065 1.00000 301 -0.5962 1.00000 302 -0.5888 1.00000 303 -0.5834 1.00000 304 -0.5555 1.00000 305 -0.5368 1.00000 306 -0.5201 1.00000 307 -0.4798 1.00000 308 -0.4703 1.00000 309 -0.4526 1.00000 310 -0.4261 1.00000 311 -0.4074 1.00000 312 -0.4026 1.00000 313 -0.3895 1.00000 314 -0.3544 1.00000 315 -0.3426 1.00000 316 -0.3387 1.00000 317 -0.2971 1.00000 318 -0.2909 1.00000 319 -0.2847 1.00000 320 -0.2625 1.00000 321 -0.2314 1.00000 322 -0.2207 1.00000 323 -0.1899 1.00000 324 -0.1825 1.00000 325 -0.1673 1.00000 326 -0.1625 1.00000 327 -0.1551 1.00000 328 -0.1465 1.00001 329 -0.1397 1.00002 330 -0.1094 1.00063 331 -0.1063 1.00085 332 -0.0993 1.00157 333 -0.0928 1.00271 334 -0.0880 1.00393 335 -0.0795 1.00716 336 -0.0635 1.01799 337 0.0120 0.66771 338 0.0309 0.35402 339 0.0355 0.28325 340 0.0398 0.22043 341 0.0875 -0.03453 342 0.0907 -0.03277 343 0.1005 -0.02458 344 0.1056 -0.01994 345 0.1108 -0.01553 346 0.1140 -0.01308 347 0.1275 -0.00556 348 0.1385 -0.00243 349 0.1396 -0.00221 350 0.2551 -0.00000 351 0.2985 -0.00000 352 0.3058 -0.00000 353 0.3270 -0.00000 354 0.3303 -0.00000 355 0.3559 -0.00000 356 0.3606 -0.00000 357 0.3716 -0.00000 358 0.5668 -0.00000 359 0.6789 -0.00000 360 0.6984 -0.00000 361 0.7018 -0.00000 362 0.7937 -0.00000 363 0.8352 -0.00000 364 0.8782 -0.00000 365 0.8917 -0.00000 366 0.9566 -0.00000 367 1.5058 0.00000 368 1.6372 0.00000 369 1.6427 0.00000 370 1.7210 0.00000 371 1.8009 0.00000 372 1.9004 0.00000 373 1.9533 0.00000 374 2.0069 0.00000 375 2.0103 0.00000 376 2.0993 0.00000 377 2.1711 0.00000 378 2.3372 0.00000 379 2.3421 0.00000 380 2.5182 0.00000 381 2.5270 0.00000 382 2.9685 0.00000 383 2.9935 0.00000 384 3.0237 0.00000 385 3.0554 0.00000 386 3.2059 0.00000 387 3.2904 0.00000 388 3.5526 0.00000 389 3.5556 0.00000 390 3.5863 0.00000 391 3.6057 0.00000 392 3.8689 0.00000 393 3.9925 0.00000 394 4.0434 0.00000 395 4.1776 0.00000 396 4.2095 0.00000 397 4.2797 0.00000 398 4.3316 0.00000 399 4.3556 0.00000 400 4.4746 0.00000 401 4.4987 0.00000 402 4.7772 0.00000 403 5.0368 0.00000 404 5.2798 0.00000 405 5.2858 0.00000 406 5.4175 0.00000 407 5.4505 0.00000 408 5.4752 0.00000 409 5.5714 0.00000 410 5.5971 0.00000 411 5.6633 0.00000 412 5.7085 0.00000 413 5.7442 0.00000 414 5.7825 0.00000 415 5.8276 0.00000 416 5.9049 0.00000 417 5.9557 0.00000 418 5.9782 0.00000 419 6.0593 0.00000 420 6.1188 0.00000 421 6.1588 0.00000 422 6.2008 0.00000 423 6.2123 0.00000 424 6.2191 0.00000 425 6.2313 0.00000 426 6.2533 0.00000 427 6.2977 0.00000 428 6.3101 0.00000 429 6.4011 0.00000 430 6.4741 0.00000 431 6.5021 0.00000 432 6.6791 0.00000 433 6.7318 0.00000 434 6.7840 0.00000 435 6.8357 0.00000 436 6.8843 0.00000 437 6.9394 0.00000 438 6.9764 0.00000 439 7.0051 0.00000 440 7.0167 0.00000 441 7.0456 0.00000 442 7.0706 0.00000 443 7.1216 0.00000 444 7.1624 0.00000 445 7.1824 0.00000 446 7.2098 0.00000 447 7.2833 0.00000 448 8.6461 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2221 1.00000 2 -21.9536 1.00000 3 -21.3332 1.00000 4 -20.6059 1.00000 5 -11.2689 1.00000 6 -9.4467 1.00000 7 -9.3292 1.00000 8 -8.6552 1.00000 9 -8.5073 1.00000 10 -8.0450 1.00000 11 -8.0428 1.00000 12 -7.9771 1.00000 13 -7.6103 1.00000 14 -7.5335 1.00000 15 -7.3803 1.00000 16 -7.3355 1.00000 17 -7.1543 1.00000 18 -7.1531 1.00000 19 -7.0268 1.00000 20 -6.8646 1.00000 21 -6.8254 1.00000 22 -6.8210 1.00000 23 -6.8092 1.00000 24 -6.8080 1.00000 25 -6.6384 1.00000 26 -6.6368 1.00000 27 -6.5824 1.00000 28 -6.4810 1.00000 29 -6.4800 1.00000 30 -6.4444 1.00000 31 -6.4152 1.00000 32 -6.4133 1.00000 33 -6.3136 1.00000 34 -6.3103 1.00000 35 -6.2803 1.00000 36 -6.2002 1.00000 37 -6.1972 1.00000 38 -6.1907 1.00000 39 -6.0970 1.00000 40 -6.0837 1.00000 41 -6.0782 1.00000 42 -6.0545 1.00000 43 -6.0506 1.00000 44 -5.9746 1.00000 45 -5.9424 1.00000 46 -5.9345 1.00000 47 -5.9067 1.00000 48 -5.8537 1.00000 49 -5.8360 1.00000 50 -5.8084 1.00000 51 -5.7680 1.00000 52 -5.7660 1.00000 53 -5.7407 1.00000 54 -5.7382 1.00000 55 -5.7188 1.00000 56 -5.7127 1.00000 57 -5.6966 1.00000 58 -5.6831 1.00000 59 -5.6790 1.00000 60 -5.6755 1.00000 61 -5.6651 1.00000 62 -5.6622 1.00000 63 -5.6575 1.00000 64 -5.6380 1.00000 65 -5.5835 1.00000 66 -5.5772 1.00000 67 -5.5085 1.00000 68 -5.5056 1.00000 69 -5.4424 1.00000 70 -5.4152 1.00000 71 -5.4102 1.00000 72 -5.3362 1.00000 73 -5.3291 1.00000 74 -5.3183 1.00000 75 -5.3151 1.00000 76 -5.2518 1.00000 77 -5.2498 1.00000 78 -5.1301 1.00000 79 -5.1289 1.00000 80 -5.0228 1.00000 81 -5.0137 1.00000 82 -4.9532 1.00000 83 -4.9487 1.00000 84 -4.9160 1.00000 85 -4.9039 1.00000 86 -4.8992 1.00000 87 -4.8295 1.00000 88 -4.8105 1.00000 89 -4.8051 1.00000 90 -4.7847 1.00000 91 -4.7723 1.00000 92 -4.7424 1.00000 93 -4.7325 1.00000 94 -4.7242 1.00000 95 -4.7033 1.00000 96 -4.6921 1.00000 97 -4.6645 1.00000 98 -4.6090 1.00000 99 -4.6082 1.00000 100 -4.5598 1.00000 101 -4.5487 1.00000 102 -4.5172 1.00000 103 -4.5012 1.00000 104 -4.4859 1.00000 105 -4.4699 1.00000 106 -4.4672 1.00000 107 -4.4431 1.00000 108 -4.4239 1.00000 109 -4.3561 1.00000 110 -4.3491 1.00000 111 -4.3441 1.00000 112 -4.3166 1.00000 113 -4.3029 1.00000 114 -4.2846 1.00000 115 -4.2417 1.00000 116 -4.2302 1.00000 117 -4.2262 1.00000 118 -4.1855 1.00000 119 -4.1296 1.00000 120 -4.0922 1.00000 121 -4.0831 1.00000 122 -4.0737 1.00000 123 -4.0489 1.00000 124 -4.0288 1.00000 125 -3.9832 1.00000 126 -3.9643 1.00000 127 -3.9024 1.00000 128 -3.8922 1.00000 129 -3.8878 1.00000 130 -3.8693 1.00000 131 -3.8497 1.00000 132 -3.8416 1.00000 133 -3.7907 1.00000 134 -3.7844 1.00000 135 -3.7784 1.00000 136 -3.7754 1.00000 137 -3.7637 1.00000 138 -3.7373 1.00000 139 -3.7140 1.00000 140 -3.7040 1.00000 141 -3.6877 1.00000 142 -3.6746 1.00000 143 -3.6594 1.00000 144 -3.6517 1.00000 145 -3.6209 1.00000 146 -3.5973 1.00000 147 -3.5765 1.00000 148 -3.4999 1.00000 149 -3.4892 1.00000 150 -3.4831 1.00000 151 -3.4763 1.00000 152 -3.4703 1.00000 153 -3.4619 1.00000 154 -3.4412 1.00000 155 -3.4131 1.00000 156 -3.3914 1.00000 157 -3.3781 1.00000 158 -3.3630 1.00000 159 -3.3509 1.00000 160 -3.3388 1.00000 161 -3.3261 1.00000 162 -3.3128 1.00000 163 -3.2840 1.00000 164 -3.2711 1.00000 165 -3.2690 1.00000 166 -3.2636 1.00000 167 -3.2539 1.00000 168 -3.2325 1.00000 169 -3.2208 1.00000 170 -3.2066 1.00000 171 -3.1934 1.00000 172 -3.1566 1.00000 173 -3.1498 1.00000 174 -3.1438 1.00000 175 -3.1201 1.00000 176 -3.1100 1.00000 177 -3.1053 1.00000 178 -3.0954 1.00000 179 -3.0892 1.00000 180 -3.0755 1.00000 181 -3.0663 1.00000 182 -3.0511 1.00000 183 -3.0357 1.00000 184 -2.9930 1.00000 185 -2.9861 1.00000 186 -2.9746 1.00000 187 -2.9613 1.00000 188 -2.9496 1.00000 189 -2.9472 1.00000 190 -2.9280 1.00000 191 -2.9199 1.00000 192 -2.9108 1.00000 193 -2.9057 1.00000 194 -2.9003 1.00000 195 -2.8921 1.00000 196 -2.8820 1.00000 197 -2.8732 1.00000 198 -2.8683 1.00000 199 -2.8177 1.00000 200 -2.8027 1.00000 201 -2.7743 1.00000 202 -2.7040 1.00000 203 -2.6975 1.00000 204 -2.6880 1.00000 205 -2.6206 1.00000 206 -2.6168 1.00000 207 -2.6012 1.00000 208 -2.5950 1.00000 209 -2.5573 1.00000 210 -2.5422 1.00000 211 -2.4930 1.00000 212 -2.4895 1.00000 213 -2.4812 1.00000 214 -2.4559 1.00000 215 -2.4200 1.00000 216 -2.3294 1.00000 217 -2.3154 1.00000 218 -2.3134 1.00000 219 -2.3076 1.00000 220 -2.3057 1.00000 221 -2.2646 1.00000 222 -2.1585 1.00000 223 -2.1570 1.00000 224 -2.1504 1.00000 225 -2.1469 1.00000 226 -2.1410 1.00000 227 -2.1393 1.00000 228 -2.1348 1.00000 229 -2.1297 1.00000 230 -2.1087 1.00000 231 -2.1042 1.00000 232 -2.0870 1.00000 233 -2.0696 1.00000 234 -2.0411 1.00000 235 -2.0368 1.00000 236 -2.0228 1.00000 237 -2.0137 1.00000 238 -1.9465 1.00000 239 -1.9419 1.00000 240 -1.9296 1.00000 241 -1.9268 1.00000 242 -1.8849 1.00000 243 -1.8720 1.00000 244 -1.8213 1.00000 245 -1.7856 1.00000 246 -1.7637 1.00000 247 -1.7340 1.00000 248 -1.7270 1.00000 249 -1.6969 1.00000 250 -1.6771 1.00000 251 -1.6680 1.00000 252 -1.6589 1.00000 253 -1.5830 1.00000 254 -1.5742 1.00000 255 -1.5520 1.00000 256 -1.5445 1.00000 257 -1.4815 1.00000 258 -1.4773 1.00000 259 -1.3929 1.00000 260 -1.3818 1.00000 261 -1.3731 1.00000 262 -1.3534 1.00000 263 -1.3391 1.00000 264 -1.3351 1.00000 265 -1.3149 1.00000 266 -1.2841 1.00000 267 -1.2777 1.00000 268 -1.2010 1.00000 269 -1.1901 1.00000 270 -1.1651 1.00000 271 -1.1627 1.00000 272 -1.1504 1.00000 273 -1.1464 1.00000 274 -1.1147 1.00000 275 -1.1110 1.00000 276 -1.0902 1.00000 277 -1.0830 1.00000 278 -1.0796 1.00000 279 -1.0709 1.00000 280 -1.0672 1.00000 281 -1.0396 1.00000 282 -1.0353 1.00000 283 -1.0115 1.00000 284 -1.0051 1.00000 285 -0.9752 1.00000 286 -0.9582 1.00000 287 -0.9503 1.00000 288 -0.9185 1.00000 289 -0.9043 1.00000 290 -0.8756 1.00000 291 -0.8686 1.00000 292 -0.8273 1.00000 293 -0.8148 1.00000 294 -0.8098 1.00000 295 -0.8046 1.00000 296 -0.7953 1.00000 297 -0.7771 1.00000 298 -0.6579 1.00000 299 -0.6455 1.00000 300 -0.6102 1.00000 301 -0.5977 1.00000 302 -0.5881 1.00000 303 -0.5733 1.00000 304 -0.5478 1.00000 305 -0.5381 1.00000 306 -0.5182 1.00000 307 -0.4834 1.00000 308 -0.4719 1.00000 309 -0.4535 1.00000 310 -0.4143 1.00000 311 -0.4078 1.00000 312 -0.3966 1.00000 313 -0.3897 1.00000 314 -0.3554 1.00000 315 -0.3400 1.00000 316 -0.3355 1.00000 317 -0.3006 1.00000 318 -0.2884 1.00000 319 -0.2849 1.00000 320 -0.2627 1.00000 321 -0.2277 1.00000 322 -0.2234 1.00000 323 -0.1925 1.00000 324 -0.1866 1.00000 325 -0.1649 1.00000 326 -0.1629 1.00000 327 -0.1541 1.00000 328 -0.1434 1.00001 329 -0.1402 1.00002 330 -0.1114 1.00052 331 -0.1044 1.00101 332 -0.0988 1.00165 333 -0.0957 1.00214 334 -0.0810 1.00647 335 -0.0737 1.01035 336 -0.0584 1.02255 337 0.0131 0.65120 338 0.0305 0.36162 339 0.0374 0.25423 340 0.0419 0.19241 341 0.0879 -0.03433 342 0.0898 -0.03334 343 0.0989 -0.02611 344 0.1040 -0.02132 345 0.1064 -0.01917 346 0.1162 -0.01154 347 0.1307 -0.00444 348 0.1384 -0.00243 349 0.1404 -0.00208 350 0.2678 -0.00000 351 0.2791 -0.00000 352 0.2996 -0.00000 353 0.3285 -0.00000 354 0.3324 -0.00000 355 0.3570 -0.00000 356 0.3661 -0.00000 357 0.3719 -0.00000 358 0.5603 -0.00000 359 0.6789 -0.00000 360 0.6982 -0.00000 361 0.7019 -0.00000 362 0.8089 -0.00000 363 0.8284 -0.00000 364 0.8813 -0.00000 365 0.8965 -0.00000 366 0.9533 -0.00000 367 1.5050 0.00000 368 1.6370 0.00000 369 1.6388 0.00000 370 1.7141 0.00000 371 1.8037 0.00000 372 1.9138 0.00000 373 1.9428 0.00000 374 2.0069 0.00000 375 2.0075 0.00000 376 2.1158 0.00000 377 2.1733 0.00000 378 2.3312 0.00000 379 2.3396 0.00000 380 2.5130 0.00000 381 2.5215 0.00000 382 2.9728 0.00000 383 2.9928 0.00000 384 3.0182 0.00000 385 3.0511 0.00000 386 3.1958 0.00000 387 3.2924 0.00000 388 3.5521 0.00000 389 3.5557 0.00000 390 3.5760 0.00000 391 3.6021 0.00000 392 3.8757 0.00000 393 4.0048 0.00000 394 4.0311 0.00000 395 4.1803 0.00000 396 4.2031 0.00000 397 4.2799 0.00000 398 4.3328 0.00000 399 4.3452 0.00000 400 4.4854 0.00000 401 4.4982 0.00000 402 4.8168 0.00000 403 5.1620 0.00000 404 5.2817 0.00000 405 5.2876 0.00000 406 5.3064 0.00000 407 5.4016 0.00000 408 5.4522 0.00000 409 5.4908 0.00000 410 5.5963 0.00000 411 5.6319 0.00000 412 5.6955 0.00000 413 5.7273 0.00000 414 5.7497 0.00000 415 5.8748 0.00000 416 5.9398 0.00000 417 5.9639 0.00000 418 6.0005 0.00000 419 6.0404 0.00000 420 6.1601 0.00000 421 6.1817 0.00000 422 6.1925 0.00000 423 6.2179 0.00000 424 6.2246 0.00000 425 6.2387 0.00000 426 6.2820 0.00000 427 6.3264 0.00000 428 6.3504 0.00000 429 6.3868 0.00000 430 6.4462 0.00000 431 6.5182 0.00000 432 6.6615 0.00000 433 6.7218 0.00000 434 6.8040 0.00000 435 6.8531 0.00000 436 6.9077 0.00000 437 6.9452 0.00000 438 6.9770 0.00000 439 6.9993 0.00000 440 7.0147 0.00000 441 7.0326 0.00000 442 7.0635 0.00000 443 7.1022 0.00000 444 7.1554 0.00000 445 7.1677 0.00000 446 7.2387 0.00000 447 7.2799 0.00000 448 7.3587 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.2221 1.00000 2 -21.9536 1.00000 3 -21.3332 1.00000 4 -20.6060 1.00000 5 -11.2689 1.00000 6 -9.4474 1.00000 7 -9.3287 1.00000 8 -8.6560 1.00000 9 -8.5062 1.00000 10 -8.0448 1.00000 11 -8.0438 1.00000 12 -7.9768 1.00000 13 -7.6107 1.00000 14 -7.5334 1.00000 15 -7.3830 1.00000 16 -7.3303 1.00000 17 -7.1540 1.00000 18 -7.1530 1.00000 19 -7.0272 1.00000 20 -6.8634 1.00000 21 -6.8259 1.00000 22 -6.8191 1.00000 23 -6.8138 1.00000 24 -6.8108 1.00000 25 -6.6393 1.00000 26 -6.6372 1.00000 27 -6.5821 1.00000 28 -6.4818 1.00000 29 -6.4794 1.00000 30 -6.4423 1.00000 31 -6.4140 1.00000 32 -6.4133 1.00000 33 -6.3147 1.00000 34 -6.3111 1.00000 35 -6.2803 1.00000 36 -6.2029 1.00000 37 -6.1988 1.00000 38 -6.1905 1.00000 39 -6.0905 1.00000 40 -6.0846 1.00000 41 -6.0820 1.00000 42 -6.0554 1.00000 43 -6.0496 1.00000 44 -5.9557 1.00000 45 -5.9432 1.00000 46 -5.9302 1.00000 47 -5.9012 1.00000 48 -5.8710 1.00000 49 -5.8361 1.00000 50 -5.8170 1.00000 51 -5.7667 1.00000 52 -5.7638 1.00000 53 -5.7397 1.00000 54 -5.7365 1.00000 55 -5.7174 1.00000 56 -5.7076 1.00000 57 -5.6936 1.00000 58 -5.6875 1.00000 59 -5.6787 1.00000 60 -5.6745 1.00000 61 -5.6677 1.00000 62 -5.6620 1.00000 63 -5.6591 1.00000 64 -5.6501 1.00000 65 -5.5826 1.00000 66 -5.5678 1.00000 67 -5.5099 1.00000 68 -5.5049 1.00000 69 -5.4434 1.00000 70 -5.4161 1.00000 71 -5.4120 1.00000 72 -5.3333 1.00000 73 -5.3311 1.00000 74 -5.3180 1.00000 75 -5.3140 1.00000 76 -5.2515 1.00000 77 -5.2501 1.00000 78 -5.1299 1.00000 79 -5.1268 1.00000 80 -5.0221 1.00000 81 -5.0120 1.00000 82 -4.9631 1.00000 83 -4.9561 1.00000 84 -4.9171 1.00000 85 -4.9017 1.00000 86 -4.8922 1.00000 87 -4.8381 1.00000 88 -4.8054 1.00000 89 -4.8017 1.00000 90 -4.7856 1.00000 91 -4.7790 1.00000 92 -4.7417 1.00000 93 -4.7371 1.00000 94 -4.7122 1.00000 95 -4.7013 1.00000 96 -4.6847 1.00000 97 -4.6722 1.00000 98 -4.6179 1.00000 99 -4.6007 1.00000 100 -4.5632 1.00000 101 -4.5402 1.00000 102 -4.5015 1.00000 103 -4.5005 1.00000 104 -4.4921 1.00000 105 -4.4713 1.00000 106 -4.4655 1.00000 107 -4.4328 1.00000 108 -4.4242 1.00000 109 -4.3753 1.00000 110 -4.3502 1.00000 111 -4.3412 1.00000 112 -4.3158 1.00000 113 -4.3040 1.00000 114 -4.2807 1.00000 115 -4.2535 1.00000 116 -4.2302 1.00000 117 -4.2197 1.00000 118 -4.1887 1.00000 119 -4.1131 1.00000 120 -4.0971 1.00000 121 -4.0899 1.00000 122 -4.0782 1.00000 123 -4.0490 1.00000 124 -4.0374 1.00000 125 -3.9796 1.00000 126 -3.9603 1.00000 127 -3.9013 1.00000 128 -3.8916 1.00000 129 -3.8848 1.00000 130 -3.8792 1.00000 131 -3.8510 1.00000 132 -3.8337 1.00000 133 -3.8033 1.00000 134 -3.7893 1.00000 135 -3.7787 1.00000 136 -3.7674 1.00000 137 -3.7582 1.00000 138 -3.7291 1.00000 139 -3.7105 1.00000 140 -3.7056 1.00000 141 -3.6930 1.00000 142 -3.6772 1.00000 143 -3.6595 1.00000 144 -3.6542 1.00000 145 -3.6255 1.00000 146 -3.6082 1.00000 147 -3.5783 1.00000 148 -3.5010 1.00000 149 -3.4869 1.00000 150 -3.4809 1.00000 151 -3.4756 1.00000 152 -3.4680 1.00000 153 -3.4614 1.00000 154 -3.4410 1.00000 155 -3.4083 1.00000 156 -3.3917 1.00000 157 -3.3804 1.00000 158 -3.3614 1.00000 159 -3.3519 1.00000 160 -3.3441 1.00000 161 -3.3264 1.00000 162 -3.3063 1.00000 163 -3.2848 1.00000 164 -3.2746 1.00000 165 -3.2708 1.00000 166 -3.2648 1.00000 167 -3.2569 1.00000 168 -3.2337 1.00000 169 -3.2218 1.00000 170 -3.2061 1.00000 171 -3.1937 1.00000 172 -3.1598 1.00000 173 -3.1501 1.00000 174 -3.1368 1.00000 175 -3.1296 1.00000 176 -3.1169 1.00000 177 -3.1053 1.00000 178 -3.0953 1.00000 179 -3.0872 1.00000 180 -3.0718 1.00000 181 -3.0687 1.00000 182 -3.0470 1.00000 183 -3.0206 1.00000 184 -2.9950 1.00000 185 -2.9848 1.00000 186 -2.9769 1.00000 187 -2.9608 1.00000 188 -2.9487 1.00000 189 -2.9434 1.00000 190 -2.9308 1.00000 191 -2.9194 1.00000 192 -2.9090 1.00000 193 -2.9065 1.00000 194 -2.8955 1.00000 195 -2.8890 1.00000 196 -2.8826 1.00000 197 -2.8753 1.00000 198 -2.8632 1.00000 199 -2.8072 1.00000 200 -2.7988 1.00000 201 -2.7714 1.00000 202 -2.7084 1.00000 203 -2.7032 1.00000 204 -2.6676 1.00000 205 -2.6186 1.00000 206 -2.6132 1.00000 207 -2.6011 1.00000 208 -2.5922 1.00000 209 -2.5703 1.00000 210 -2.5460 1.00000 211 -2.4984 1.00000 212 -2.4930 1.00000 213 -2.4816 1.00000 214 -2.4566 1.00000 215 -2.4417 1.00000 216 -2.3295 1.00000 217 -2.3213 1.00000 218 -2.3159 1.00000 219 -2.3129 1.00000 220 -2.2781 1.00000 221 -2.2653 1.00000 222 -2.1596 1.00000 223 -2.1558 1.00000 224 -2.1491 1.00000 225 -2.1464 1.00000 226 -2.1420 1.00000 227 -2.1362 1.00000 228 -2.1306 1.00000 229 -2.1293 1.00000 230 -2.1151 1.00000 231 -2.0994 1.00000 232 -2.0811 1.00000 233 -2.0701 1.00000 234 -2.0439 1.00000 235 -2.0365 1.00000 236 -2.0241 1.00000 237 -2.0174 1.00000 238 -1.9506 1.00000 239 -1.9450 1.00000 240 -1.9225 1.00000 241 -1.9111 1.00000 242 -1.8870 1.00000 243 -1.8691 1.00000 244 -1.8507 1.00000 245 -1.7821 1.00000 246 -1.7626 1.00000 247 -1.7282 1.00000 248 -1.7243 1.00000 249 -1.6948 1.00000 250 -1.6785 1.00000 251 -1.6735 1.00000 252 -1.6653 1.00000 253 -1.5826 1.00000 254 -1.5730 1.00000 255 -1.5480 1.00000 256 -1.5417 1.00000 257 -1.4809 1.00000 258 -1.4768 1.00000 259 -1.3990 1.00000 260 -1.3781 1.00000 261 -1.3738 1.00000 262 -1.3514 1.00000 263 -1.3459 1.00000 264 -1.3323 1.00000 265 -1.3202 1.00000 266 -1.2862 1.00000 267 -1.2656 1.00000 268 -1.2015 1.00000 269 -1.1832 1.00000 270 -1.1695 1.00000 271 -1.1641 1.00000 272 -1.1593 1.00000 273 -1.1454 1.00000 274 -1.1108 1.00000 275 -1.1077 1.00000 276 -1.0886 1.00000 277 -1.0810 1.00000 278 -1.0771 1.00000 279 -1.0667 1.00000 280 -1.0621 1.00000 281 -1.0381 1.00000 282 -1.0354 1.00000 283 -1.0100 1.00000 284 -1.0046 1.00000 285 -0.9699 1.00000 286 -0.9661 1.00000 287 -0.9469 1.00000 288 -0.9281 1.00000 289 -0.9130 1.00000 290 -0.8747 1.00000 291 -0.8723 1.00000 292 -0.8233 1.00000 293 -0.8132 1.00000 294 -0.8099 1.00000 295 -0.8064 1.00000 296 -0.7917 1.00000 297 -0.7693 1.00000 298 -0.6505 1.00000 299 -0.6399 1.00000 300 -0.6323 1.00000 301 -0.6003 1.00000 302 -0.5902 1.00000 303 -0.5785 1.00000 304 -0.5422 1.00000 305 -0.5358 1.00000 306 -0.5226 1.00000 307 -0.4825 1.00000 308 -0.4702 1.00000 309 -0.4500 1.00000 310 -0.4143 1.00000 311 -0.4084 1.00000 312 -0.4029 1.00000 313 -0.3877 1.00000 314 -0.3542 1.00000 315 -0.3433 1.00000 316 -0.3420 1.00000 317 -0.2981 1.00000 318 -0.2886 1.00000 319 -0.2865 1.00000 320 -0.2625 1.00000 321 -0.2337 1.00000 322 -0.2186 1.00000 323 -0.1892 1.00000 324 -0.1823 1.00000 325 -0.1703 1.00000 326 -0.1647 1.00000 327 -0.1519 1.00000 328 -0.1476 1.00001 329 -0.1414 1.00002 330 -0.1114 1.00052 331 -0.1043 1.00101 332 -0.0982 1.00173 333 -0.0944 1.00238 334 -0.0906 1.00324 335 -0.0712 1.01198 336 -0.0613 1.01995 337 0.0144 0.62891 338 0.0298 0.37275 339 0.0387 0.23670 340 0.0429 0.18054 341 0.0903 -0.03303 342 0.0973 -0.02748 343 0.1036 -0.02171 344 0.1055 -0.02004 345 0.1084 -0.01747 346 0.1110 -0.01532 347 0.1319 -0.00405 348 0.1393 -0.00227 349 0.1404 -0.00207 350 0.2783 -0.00000 351 0.2930 -0.00000 352 0.3002 -0.00000 353 0.3210 -0.00000 354 0.3242 -0.00000 355 0.3570 -0.00000 356 0.3623 -0.00000 357 0.3723 -0.00000 358 0.5542 -0.00000 359 0.6837 -0.00000 360 0.6997 -0.00000 361 0.7004 -0.00000 362 0.8108 -0.00000 363 0.8252 -0.00000 364 0.8842 -0.00000 365 0.8869 -0.00000 366 0.9478 -0.00000 367 1.5051 0.00000 368 1.6375 0.00000 369 1.6433 0.00000 370 1.7044 0.00000 371 1.8136 0.00000 372 1.9172 0.00000 373 1.9395 0.00000 374 2.0059 0.00000 375 2.0089 0.00000 376 2.1169 0.00000 377 2.1727 0.00000 378 2.3297 0.00000 379 2.3386 0.00000 380 2.5139 0.00000 381 2.5219 0.00000 382 2.9781 0.00000 383 3.0033 0.00000 384 3.0198 0.00000 385 3.0408 0.00000 386 3.1889 0.00000 387 3.3080 0.00000 388 3.5534 0.00000 389 3.5559 0.00000 390 3.5700 0.00000 391 3.6094 0.00000 392 3.8757 0.00000 393 4.0100 0.00000 394 4.0324 0.00000 395 4.1599 0.00000 396 4.2086 0.00000 397 4.2768 0.00000 398 4.3204 0.00000 399 4.3428 0.00000 400 4.4864 0.00000 401 4.4973 0.00000 402 4.8133 0.00000 403 5.1037 0.00000 404 5.2776 0.00000 405 5.2867 0.00000 406 5.3527 0.00000 407 5.4300 0.00000 408 5.4806 0.00000 409 5.5287 0.00000 410 5.5945 0.00000 411 5.6316 0.00000 412 5.6655 0.00000 413 5.7189 0.00000 414 5.8005 0.00000 415 5.8821 0.00000 416 5.9253 0.00000 417 5.9624 0.00000 418 5.9864 0.00000 419 6.0647 0.00000 420 6.1265 0.00000 421 6.1725 0.00000 422 6.1949 0.00000 423 6.2096 0.00000 424 6.2209 0.00000 425 6.2340 0.00000 426 6.2570 0.00000 427 6.2789 0.00000 428 6.3273 0.00000 429 6.3596 0.00000 430 6.4861 0.00000 431 6.5142 0.00000 432 6.6745 0.00000 433 6.7631 0.00000 434 6.7923 0.00000 435 6.8257 0.00000 436 6.9128 0.00000 437 6.9315 0.00000 438 6.9844 0.00000 439 6.9913 0.00000 440 7.0020 0.00000 441 7.0337 0.00000 442 7.0801 0.00000 443 7.1061 0.00000 444 7.1521 0.00000 445 7.1645 0.00000 446 7.2390 0.00000 447 7.2743 0.00000 448 7.3256 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.2222 1.00000 2 -21.9535 1.00000 3 -21.3333 1.00000 4 -20.6060 1.00000 5 -11.2689 1.00000 6 -9.4427 1.00000 7 -8.8746 1.00000 8 -8.8710 1.00000 9 -8.8630 1.00000 10 -8.5066 1.00000 11 -7.6141 1.00000 12 -7.5638 1.00000 13 -7.5309 1.00000 14 -7.5237 1.00000 15 -7.5032 1.00000 16 -7.3760 1.00000 17 -7.1731 1.00000 18 -7.1698 1.00000 19 -7.1691 1.00000 20 -6.7101 1.00000 21 -6.7076 1.00000 22 -6.7006 1.00000 23 -6.6919 1.00000 24 -6.6884 1.00000 25 -6.6859 1.00000 26 -6.4393 1.00000 27 -6.4208 1.00000 28 -6.4106 1.00000 29 -6.3984 1.00000 30 -6.3972 1.00000 31 -6.3911 1.00000 32 -6.3411 1.00000 33 -6.3388 1.00000 34 -6.3346 1.00000 35 -6.3315 1.00000 36 -6.3292 1.00000 37 -6.3263 1.00000 38 -6.2089 1.00000 39 -6.1984 1.00000 40 -6.1895 1.00000 41 -6.1863 1.00000 42 -6.1797 1.00000 43 -6.1757 1.00000 44 -6.1381 1.00000 45 -6.1326 1.00000 46 -6.1286 1.00000 47 -5.9194 1.00000 48 -5.8921 1.00000 49 -5.8895 1.00000 50 -5.8857 1.00000 51 -5.8847 1.00000 52 -5.8830 1.00000 53 -5.8472 1.00000 54 -5.7677 1.00000 55 -5.7623 1.00000 56 -5.7558 1.00000 57 -5.7043 1.00000 58 -5.6942 1.00000 59 -5.6904 1.00000 60 -5.6876 1.00000 61 -5.6825 1.00000 62 -5.6520 1.00000 63 -5.4108 1.00000 64 -5.4089 1.00000 65 -5.3964 1.00000 66 -5.3912 1.00000 67 -5.3884 1.00000 68 -5.3858 1.00000 69 -5.3821 1.00000 70 -5.3792 1.00000 71 -5.3722 1.00000 72 -5.3537 1.00000 73 -5.3456 1.00000 74 -5.3443 1.00000 75 -5.2560 1.00000 76 -5.2535 1.00000 77 -5.2456 1.00000 78 -5.2416 1.00000 79 -5.2388 1.00000 80 -5.2382 1.00000 81 -5.1339 1.00000 82 -5.1212 1.00000 83 -5.1137 1.00000 84 -4.9232 1.00000 85 -4.9141 1.00000 86 -4.9018 1.00000 87 -4.8480 1.00000 88 -4.8086 1.00000 89 -4.7804 1.00000 90 -4.7774 1.00000 91 -4.7696 1.00000 92 -4.7651 1.00000 93 -4.7624 1.00000 94 -4.7546 1.00000 95 -4.7446 1.00000 96 -4.7413 1.00000 97 -4.7344 1.00000 98 -4.7299 1.00000 99 -4.6885 1.00000 100 -4.6235 1.00000 101 -4.6225 1.00000 102 -4.6197 1.00000 103 -4.5188 1.00000 104 -4.4716 1.00000 105 -4.4326 1.00000 106 -4.4306 1.00000 107 -4.4212 1.00000 108 -4.4146 1.00000 109 -4.4097 1.00000 110 -4.3995 1.00000 111 -4.3342 1.00000 112 -4.2769 1.00000 113 -4.2719 1.00000 114 -4.2692 1.00000 115 -4.1660 1.00000 116 -4.1608 1.00000 117 -4.1469 1.00000 118 -4.1032 1.00000 119 -4.0613 1.00000 120 -4.0528 1.00000 121 -4.0509 1.00000 122 -4.0411 1.00000 123 -4.0386 1.00000 124 -4.0353 1.00000 125 -4.0301 1.00000 126 -4.0276 1.00000 127 -4.0247 1.00000 128 -4.0214 1.00000 129 -4.0137 1.00000 130 -3.9775 1.00000 131 -3.7809 1.00000 132 -3.7524 1.00000 133 -3.7449 1.00000 134 -3.7361 1.00000 135 -3.7207 1.00000 136 -3.7150 1.00000 137 -3.7138 1.00000 138 -3.7090 1.00000 139 -3.6756 1.00000 140 -3.6606 1.00000 141 -3.6506 1.00000 142 -3.5855 1.00000 143 -3.5790 1.00000 144 -3.5750 1.00000 145 -3.5692 1.00000 146 -3.5634 1.00000 147 -3.5556 1.00000 148 -3.5116 1.00000 149 -3.4868 1.00000 150 -3.4735 1.00000 151 -3.4696 1.00000 152 -3.4664 1.00000 153 -3.4620 1.00000 154 -3.4589 1.00000 155 -3.4481 1.00000 156 -3.4309 1.00000 157 -3.4142 1.00000 158 -3.4026 1.00000 159 -3.4001 1.00000 160 -3.3900 1.00000 161 -3.3821 1.00000 162 -3.3597 1.00000 163 -3.3396 1.00000 164 -3.3275 1.00000 165 -3.3191 1.00000 166 -3.2665 1.00000 167 -3.2613 1.00000 168 -3.2567 1.00000 169 -3.2037 1.00000 170 -3.1925 1.00000 171 -3.1870 1.00000 172 -3.1825 1.00000 173 -3.1771 1.00000 174 -3.1719 1.00000 175 -3.1686 1.00000 176 -3.1665 1.00000 177 -3.1622 1.00000 178 -3.1339 1.00000 179 -3.1291 1.00000 180 -3.1242 1.00000 181 -3.0988 1.00000 182 -3.0891 1.00000 183 -3.0770 1.00000 184 -3.0709 1.00000 185 -3.0411 1.00000 186 -3.0351 1.00000 187 -3.0290 1.00000 188 -3.0189 1.00000 189 -3.0017 1.00000 190 -2.9952 1.00000 191 -2.9407 1.00000 192 -2.9260 1.00000 193 -2.8901 1.00000 194 -2.8594 1.00000 195 -2.8551 1.00000 196 -2.8528 1.00000 197 -2.8407 1.00000 198 -2.8208 1.00000 199 -2.7507 1.00000 200 -2.7397 1.00000 201 -2.7348 1.00000 202 -2.7279 1.00000 203 -2.7040 1.00000 204 -2.6872 1.00000 205 -2.6685 1.00000 206 -2.6085 1.00000 207 -2.5869 1.00000 208 -2.5813 1.00000 209 -2.5568 1.00000 210 -2.5506 1.00000 211 -2.4632 1.00000 212 -2.4448 1.00000 213 -2.4314 1.00000 214 -2.1897 1.00000 215 -2.1868 1.00000 216 -2.1783 1.00000 217 -2.1092 1.00000 218 -2.1022 1.00000 219 -2.0990 1.00000 220 -2.0957 1.00000 221 -2.0910 1.00000 222 -2.0875 1.00000 223 -2.0676 1.00000 224 -2.0572 1.00000 225 -2.0504 1.00000 226 -2.0180 1.00000 227 -2.0037 1.00000 228 -1.9947 1.00000 229 -1.9866 1.00000 230 -1.9576 1.00000 231 -1.9571 1.00000 232 -1.9448 1.00000 233 -1.9415 1.00000 234 -1.9379 1.00000 235 -1.9344 1.00000 236 -1.9111 1.00000 237 -1.9023 1.00000 238 -1.8967 1.00000 239 -1.8390 1.00000 240 -1.8282 1.00000 241 -1.8201 1.00000 242 -1.8126 1.00000 243 -1.8010 1.00000 244 -1.7997 1.00000 245 -1.7906 1.00000 246 -1.7599 1.00000 247 -1.7058 1.00000 248 -1.6827 1.00000 249 -1.6793 1.00000 250 -1.6747 1.00000 251 -1.6684 1.00000 252 -1.6523 1.00000 253 -1.6467 1.00000 254 -1.6424 1.00000 255 -1.6311 1.00000 256 -1.6195 1.00000 257 -1.5949 1.00000 258 -1.5814 1.00000 259 -1.5768 1.00000 260 -1.5635 1.00000 261 -1.5406 1.00000 262 -1.3570 1.00000 263 -1.3287 1.00000 264 -1.2817 1.00000 265 -1.2378 1.00000 266 -1.2283 1.00000 267 -1.2204 1.00000 268 -1.1799 1.00000 269 -1.1751 1.00000 270 -1.1697 1.00000 271 -1.1659 1.00000 272 -1.1520 1.00000 273 -1.1448 1.00000 274 -1.0704 1.00000 275 -1.0633 1.00000 276 -1.0433 1.00000 277 -0.9689 1.00000 278 -0.9615 1.00000 279 -0.9585 1.00000 280 -0.9560 1.00000 281 -0.9528 1.00000 282 -0.9488 1.00000 283 -0.9377 1.00000 284 -0.9198 1.00000 285 -0.9000 1.00000 286 -0.8413 1.00000 287 -0.8252 1.00000 288 -0.8083 1.00000 289 -0.8021 1.00000 290 -0.7988 1.00000 291 -0.7965 1.00000 292 -0.7898 1.00000 293 -0.7872 1.00000 294 -0.7835 1.00000 295 -0.7767 1.00000 296 -0.7671 1.00000 297 -0.7569 1.00000 298 -0.7530 1.00000 299 -0.7465 1.00000 300 -0.7397 1.00000 301 -0.6972 1.00000 302 -0.6630 1.00000 303 -0.6227 1.00000 304 -0.5920 1.00000 305 -0.5053 1.00000 306 -0.5014 1.00000 307 -0.4963 1.00000 308 -0.4891 1.00000 309 -0.4835 1.00000 310 -0.4697 1.00000 311 -0.3888 1.00000 312 -0.3847 1.00000 313 -0.3807 1.00000 314 -0.3154 1.00000 315 -0.3102 1.00000 316 -0.3079 1.00000 317 -0.3062 1.00000 318 -0.2929 1.00000 319 -0.2874 1.00000 320 -0.2749 1.00000 321 -0.2725 1.00000 322 -0.2572 1.00000 323 -0.2188 1.00000 324 -0.2101 1.00000 325 -0.2066 1.00000 326 -0.2038 1.00000 327 -0.2000 1.00000 328 -0.1894 1.00000 329 -0.1658 1.00000 330 -0.1603 1.00000 331 -0.1555 1.00000 332 -0.1496 1.00001 333 -0.1453 1.00001 334 -0.1437 1.00001 335 -0.1415 1.00002 336 -0.1385 1.00003 337 -0.1318 1.00006 338 -0.1259 1.00012 339 -0.1177 1.00028 340 -0.1050 1.00096 341 -0.1001 1.00148 342 -0.0838 1.00535 343 -0.0408 1.03528 344 0.1300 -0.00467 345 0.1343 -0.00338 346 0.1388 -0.00237 347 0.1412 -0.00195 348 0.1442 -0.00150 349 0.1510 -0.00082 350 0.1623 -0.00027 351 0.1870 -0.00002 352 0.1949 -0.00001 353 0.1974 -0.00000 354 0.4708 -0.00000 355 0.4744 -0.00000 356 0.4854 -0.00000 357 0.4874 -0.00000 358 0.4906 -0.00000 359 0.4950 -0.00000 360 0.7016 -0.00000 361 0.7066 -0.00000 362 0.7137 -0.00000 363 0.7167 -0.00000 364 0.7215 -0.00000 365 0.7227 -0.00000 366 0.8205 -0.00000 367 0.8522 -0.00000 368 0.8715 -0.00000 369 1.2339 -0.00000 370 1.2483 -0.00000 371 1.3441 -0.00000 372 1.7291 0.00000 373 1.7483 0.00000 374 1.7547 0.00000 375 1.7600 0.00000 376 1.8053 0.00000 377 1.8526 0.00000 378 2.7665 0.00000 379 2.7766 0.00000 380 2.8288 0.00000 381 2.9085 0.00000 382 2.9480 0.00000 383 3.0120 0.00000 384 3.3237 0.00000 385 3.3266 0.00000 386 3.3335 0.00000 387 3.7934 0.00000 388 3.8039 0.00000 389 3.8092 0.00000 390 3.9187 0.00000 391 3.9760 0.00000 392 4.0191 0.00000 393 4.0336 0.00000 394 4.0409 0.00000 395 4.0711 0.00000 396 4.1323 0.00000 397 4.2619 0.00000 398 4.2741 0.00000 399 4.2926 0.00000 400 4.6714 0.00000 401 4.6763 0.00000 402 4.6909 0.00000 403 4.9057 0.00000 404 4.9263 0.00000 405 4.9735 0.00000 406 4.9787 0.00000 407 4.9999 0.00000 408 5.2474 0.00000 409 5.3932 0.00000 410 5.4724 0.00000 411 5.5581 0.00000 412 5.6472 0.00000 413 5.7247 0.00000 414 5.8477 0.00000 415 5.8793 0.00000 416 5.9737 0.00000 417 6.0179 0.00000 418 6.0924 0.00000 419 6.1235 0.00000 420 6.1676 0.00000 421 6.1834 0.00000 422 6.2150 0.00000 423 6.2221 0.00000 424 6.2542 0.00000 425 6.2873 0.00000 426 6.3665 0.00000 427 6.4605 0.00000 428 6.5715 0.00000 429 6.6026 0.00000 430 6.6316 0.00000 431 6.6635 0.00000 432 6.6736 0.00000 433 6.6891 0.00000 434 6.7203 0.00000 435 6.7672 0.00000 436 6.8560 0.00000 437 6.8668 0.00000 438 6.8856 0.00000 439 7.0041 0.00000 440 7.1525 0.00000 441 7.1984 0.00000 442 7.2157 0.00000 443 7.2435 0.00000 444 7.2823 0.00000 445 7.3344 0.00000 446 7.3879 0.00000 447 7.6111 0.00000 448 7.6814 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 -6.602 0.000 0.000 -0.012 -0.000 -6.701 0.000 0.000 0.000 -6.484 -0.001 0.000 -0.011 0.000 -6.586 -0.000 0.000 -0.001 -6.476 0.001 -0.000 0.000 -0.000 -6.579 -0.012 0.000 0.001 -6.485 0.001 -0.012 0.000 0.001 -0.000 -0.011 -0.000 0.001 -6.602 -0.000 -0.011 -0.000 -6.701 0.000 0.000 -0.012 -0.000 -6.785 0.000 0.000 0.000 -6.586 -0.000 0.000 -0.011 0.000 -6.673 -0.000 0.000 -0.000 -6.579 0.001 -0.000 0.000 -0.000 -6.666 -0.012 0.000 0.001 -6.587 0.001 -0.011 0.000 0.001 -0.000 -0.011 -0.000 0.001 -6.701 -0.000 -0.011 -0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.054 -0.000 0.000 -0.000 0.000 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.602 0.000 0.000 -0.012 -0.000 -6.701 0.000 0.000 0.000 -6.483 -0.000 0.000 -0.011 0.000 -6.586 -0.000 0.000 -0.000 -6.475 0.001 -0.000 0.000 -0.000 -6.579 -0.012 0.000 0.001 -6.484 0.001 -0.012 0.000 0.001 -0.000 -0.011 -0.000 0.001 -6.602 -0.000 -0.011 -0.000 -6.701 0.000 0.000 -0.012 -0.000 -6.785 0.000 0.000 0.000 -6.586 -0.000 0.000 -0.011 0.000 -6.673 -0.000 0.000 -0.000 -6.579 0.001 -0.000 0.000 -0.000 -6.665 -0.012 0.000 0.001 -6.587 0.001 -0.011 0.000 0.001 -0.000 -0.011 -0.000 0.001 -6.701 -0.000 -0.011 -0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.054 -0.000 0.000 -0.000 0.000 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.146 -0.002 0.006 -0.232 -0.000 -2.114 0.001 -0.003 0.051 0.000 0.002 -0.001 0.000 0.000 -0.051 0.000 -0.002 4.037 -0.008 0.007 -0.225 0.001 -2.226 0.003 -0.003 0.055 -0.004 0.001 -0.265 -0.001 -0.000 0.015 0.006 -0.008 4.335 0.015 -0.011 -0.003 0.003 -2.756 -0.009 0.008 0.860 -0.142 0.001 -0.327 0.000 -0.000 -0.232 0.007 0.015 4.014 0.002 0.059 -0.003 -0.009 -2.214 -0.000 0.007 -0.002 0.000 -0.001 -0.265 -0.000 -0.000 -0.225 -0.011 0.002 3.148 0.000 0.047 0.008 -0.000 -2.117 -0.004 0.000 -0.050 0.001 0.000 0.003 -2.114 0.001 -0.003 0.059 0.000 2.712 -0.001 0.001 0.070 -0.000 -0.002 0.000 -0.000 -0.000 0.051 0.000 0.001 -2.226 0.003 -0.003 0.047 -0.001 2.246 -0.000 -0.001 0.073 0.003 -0.000 0.251 0.002 -0.000 -0.017 -0.003 0.003 -2.756 -0.009 0.008 0.001 -0.000 2.952 0.004 -0.006 -0.747 0.099 -0.001 0.380 -0.001 0.000 0.051 -0.003 -0.009 -2.214 -0.000 0.070 -0.001 0.004 2.242 -0.001 -0.005 0.001 -0.001 -0.000 0.251 0.000 0.000 0.055 0.008 -0.000 -2.117 -0.000 0.073 -0.006 -0.001 2.718 0.004 -0.000 0.048 -0.000 -0.000 -0.003 0.002 -0.004 0.860 0.007 -0.004 -0.002 0.003 -0.747 -0.005 0.004 2.317 -0.470 0.002 0.188 -0.000 -0.000 -0.001 0.001 -0.142 -0.002 0.000 0.000 -0.000 0.099 0.001 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.265 0.001 0.000 -0.050 -0.000 0.251 -0.001 -0.001 0.048 0.002 -0.000 0.280 0.000 -0.000 -0.014 0.000 -0.001 -0.327 -0.001 0.001 -0.000 0.002 0.380 -0.000 -0.000 0.188 -0.068 0.000 0.154 -0.000 -0.000 -0.051 -0.000 0.000 -0.265 0.000 0.051 -0.000 -0.001 0.251 -0.000 -0.000 0.000 -0.000 -0.000 0.280 0.000 0.000 0.015 -0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.008 0.000 0.000 0.000 -0.000 -0.020 0.000 0.000 -0.017 0.005 0.000 -0.009 0.000 -0.000 0.003 -0.000 -0.000 0.015 0.000 -0.003 0.000 0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.002 0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.000 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 -0.000 -0.000 0.000 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 -0.001 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -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 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -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 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -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) -37.70036 E6 (eV) : -19.9332 E8 (eV) : -17.7671 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388394.74459387633.40310************ -486.80072 -167.61755 29.75153 Hartree398653.48856398044.21301************ -302.11787 -115.08655 74.53639 E(xc) -2990.86150 -2991.36852 -3010.36573 -0.73428 -0.22341 -0.20344 Local ************************805036.92305 767.71192 285.05586 -105.56611 n-local 306.16295 306.13799 243.21951 -0.92028 -0.25979 -0.59022 augment 3335.62670 3335.44815 3451.73020 0.89027 -0.33825 -0.30880 Kinetic 9848.14787 9849.70198 10192.28945 22.72262 -4.40188 1.00938 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67187 -39.61687 -26.66781 0.02512 0.01967 -0.01894 ------------------------------------------------------------------------------------- Total -65.73810 -65.32851 2.44475 0.77677 -2.85188 -1.39020 in kB -34.05608 -33.84389 1.26652 0.40241 -1.47744 -0.72020 external pressure = -22.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.889E+00 0.234E+00 0.287E+04 0.880E+00 -.199E+00 -.287E+04 0.164E-01 -.378E-01 -.100E+01 -.605E-02 -.234E-03 0.109E+00 -.715E-01 -.185E+01 0.287E+04 0.830E-01 0.185E+01 -.287E+04 -.765E-02 0.678E-02 -.102E+01 -.519E-02 -.660E-02 0.109E+00 -.383E+00 -.643E+00 0.287E+04 0.382E+00 0.653E+00 -.287E+04 -.314E-02 -.147E-01 -.105E+01 0.169E-02 0.300E-02 0.110E+00 0.263E+00 -.262E+01 0.287E+04 -.269E+00 0.261E+01 -.287E+04 0.442E-02 0.118E-01 -.105E+01 0.217E-02 -.282E-02 0.109E+00 0.107E+00 0.190E+01 0.287E+04 -.112E+00 -.189E+01 -.287E+04 0.139E-01 -.171E-01 -.105E+01 -.363E-02 -.430E-03 0.108E+00 -.364E+00 0.175E+00 0.286E+04 0.356E+00 -.197E+00 -.286E+04 0.668E-02 0.184E-01 -.108E+01 0.221E-02 -.359E-03 0.109E+00 -.121E+01 0.238E+01 0.287E+04 0.120E+01 -.236E+01 -.287E+04 0.150E-01 -.263E-01 -.107E+01 0.229E-03 0.384E-02 0.108E+00 0.564E+00 -.796E-01 0.287E+04 -.563E+00 0.674E-01 -.287E+04 0.345E-02 0.152E-01 -.106E+01 -.396E-02 -.357E-02 0.107E+00 0.116E+00 -.210E+01 0.287E+04 -.136E+00 0.209E+01 -.287E+04 0.162E-01 0.432E-02 -.104E+01 0.633E-02 -.739E-03 0.108E+00 0.280E+00 -.122E+00 0.287E+04 -.296E+00 0.161E+00 -.287E+04 0.190E-01 -.404E-01 -.101E+01 -.138E-02 -.709E-03 0.109E+00 -.612E+00 -.145E+01 0.287E+04 0.604E+00 0.144E+01 -.287E+04 0.150E-01 0.796E-02 -.998E+00 -.358E-02 -.410E-02 0.107E+00 0.776E+00 -.573E+00 0.288E+04 -.790E+00 0.607E+00 -.288E+04 0.866E-02 -.408E-01 -.105E+01 0.568E-02 0.362E-02 0.110E+00 -.589E+00 0.806E+00 0.287E+04 0.592E+00 -.841E+00 -.287E+04 -.616E-02 0.296E-01 -.106E+01 0.375E-02 0.365E-02 0.107E+00 -.226E-01 0.209E+01 0.287E+04 0.236E-01 -.209E+01 -.287E+04 -.798E-02 -.134E-01 -.102E+01 0.401E-02 0.486E-02 0.108E+00 0.233E+00 0.881E+00 0.286E+04 -.223E+00 -.896E+00 -.286E+04 -.849E-02 0.126E-01 -.993E+00 -.196E-02 -.529E-03 0.105E+00 0.117E+01 0.164E+01 0.287E+04 -.117E+01 -.163E+01 -.287E+04 0.287E-02 -.101E-01 -.101E+01 -.636E-03 0.899E-03 0.107E+00 0.203E+00 -.221E+01 0.106E+04 -.206E+00 0.222E+01 -.106E+04 0.103E-01 -.102E-01 -.379E+00 -.346E-02 -.207E-02 -.119E+00 -.255E+01 0.365E+00 0.107E+04 0.256E+01 -.332E+00 -.107E+04 -.102E-01 -.323E-01 -.421E+00 -.272E-03 0.112E-02 -.124E+00 -.283E+01 -.339E+01 0.107E+04 0.285E+01 0.341E+01 -.107E+04 -.193E-01 -.125E-01 -.397E+00 -.111E-02 0.613E-04 -.125E+00 0.363E+01 0.110E+01 0.107E+04 -.361E+01 -.107E+01 -.107E+04 -.689E-02 -.286E-01 -.345E+00 -.276E-02 -.482E-03 -.119E+00 0.333E-01 0.907E+00 0.105E+04 -.199E-01 -.906E+00 -.105E+04 -.730E-02 0.994E-02 -.394E+00 -.391E-02 -.623E-02 -.120E+00 0.369E+01 0.458E+01 0.105E+04 -.357E+01 -.453E+01 -.105E+04 -.114E+00 -.361E-01 -.510E+00 -.533E-02 -.157E-03 -.121E+00 -.142E+00 -.259E+01 0.106E+04 0.173E+00 0.261E+01 -.106E+04 -.293E-01 -.197E-01 -.361E+00 -.325E-02 -.358E-02 -.122E+00 -.869E-01 0.236E+01 0.106E+04 0.162E+00 -.234E+01 -.106E+04 -.671E-01 -.186E-01 -.474E+00 -.135E-02 -.102E-02 -.120E+00 -.357E+01 0.167E+00 0.108E+04 0.356E+01 -.146E+00 -.108E+04 0.104E-01 -.234E-01 -.365E+00 0.297E-02 0.487E-02 -.129E+00 -.434E+00 -.572E+01 0.108E+04 0.421E+00 0.569E+01 -.108E+04 0.155E-01 0.302E-01 -.360E+00 0.226E-02 0.318E-02 -.126E+00 0.255E+01 0.946E+00 0.108E+04 -.256E+01 -.957E+00 -.108E+04 0.212E-01 0.118E-01 -.307E+00 0.626E-04 0.415E-02 -.125E+00 0.284E+01 -.450E+01 0.107E+04 -.287E+01 0.448E+01 -.107E+04 0.242E-01 0.246E-01 -.357E+00 0.236E-02 0.938E-03 -.120E+00 -.317E+01 0.393E+01 0.106E+04 0.312E+01 -.394E+01 -.106E+04 0.396E-01 0.116E-01 -.409E+00 0.505E-02 0.594E-03 -.125E+00 0.220E+00 0.681E+00 0.105E+04 -.257E+00 -.697E+00 -.105E+04 0.366E-01 0.192E-01 -.422E+00 0.334E-02 -.236E-02 -.121E+00 0.178E+00 0.618E+01 0.106E+04 -.220E+00 -.620E+01 -.106E+04 0.437E-01 0.230E-01 -.393E+00 0.157E-02 0.151E-02 -.125E+00 -.191E+00 -.291E+01 0.105E+04 0.178E+00 0.285E+01 -.105E+04 0.129E-01 0.658E-01 -.476E+00 0.373E-02 -.578E-03 -.123E+00 0.115E+02 0.180E+02 -.758E+03 -.114E+02 -.179E+02 0.758E+03 -.120E+00 -.434E-01 0.125E+00 -.118E-01 -.519E-02 -.340E+00 0.150E+02 -.558E+01 -.737E+03 -.150E+02 0.556E+01 0.738E+03 0.266E-01 0.198E-01 0.369E+00 -.104E-01 0.408E-02 -.328E+00 0.945E+01 0.912E+01 -.779E+03 -.942E+01 -.911E+01 0.779E+03 -.138E-01 0.373E-02 0.325E+00 -.654E-02 -.268E-02 -.324E+00 0.192E+01 -.450E+01 -.770E+03 -.194E+01 0.448E+01 0.770E+03 0.314E-01 0.249E-01 0.404E+00 0.112E-02 0.294E-02 -.321E+00 0.200E+01 0.143E+02 -.783E+03 -.199E+01 -.143E+02 0.783E+03 0.285E-02 0.304E-01 0.361E+00 -.329E-02 -.129E-01 -.329E+00 -.421E+01 -.514E+01 -.785E+03 0.421E+01 0.515E+01 0.785E+03 -.142E-02 0.104E-02 0.403E+00 0.118E-02 -.142E-02 -.320E+00 0.255E+01 0.607E+01 -.787E+03 -.255E+01 -.609E+01 0.787E+03 0.112E-01 0.347E-01 0.385E+00 -.584E-02 -.467E-02 -.321E+00 0.696E+01 -.590E+01 -.777E+03 -.693E+01 0.597E+01 0.777E+03 -.150E-01 -.588E-01 0.419E+00 -.284E-02 -.266E-02 -.319E+00 -.158E+02 -.885E+01 -.743E+03 0.158E+02 0.882E+01 0.743E+03 -.281E-02 0.277E-01 0.342E+00 0.108E-01 0.986E-02 -.336E+00 -.886E+01 0.149E+02 -.740E+03 0.890E+01 -.149E+02 0.740E+03 -.599E-01 0.329E-01 0.361E+00 0.651E-02 -.465E-02 -.348E+00 -.175E+01 -.980E+01 -.714E+03 0.179E+01 0.979E+01 0.714E+03 -.299E-01 -.795E-02 0.304E+00 -.142E-02 0.107E-01 -.344E+00 -.100E+02 0.580E+01 -.768E+03 0.101E+02 -.592E+01 0.768E+03 -.286E-01 0.133E+00 0.457E+00 0.117E-01 -.287E-02 -.331E+00 -.674E+01 -.149E+02 -.753E+03 0.671E+01 0.150E+02 0.753E+03 0.324E-01 -.138E+00 0.533E+00 0.308E-02 0.777E-02 -.326E+00 -.146E+01 -.137E+01 -.790E+03 0.145E+01 0.137E+01 0.790E+03 0.566E-02 0.165E-02 0.338E+00 0.176E-02 0.706E-03 -.322E+00 0.401E+01 -.180E+02 -.763E+03 -.402E+01 0.180E+02 0.763E+03 0.190E-01 -.145E-01 0.370E+00 -.143E-02 0.736E-02 -.327E+00 -.312E+01 0.663E+01 -.785E+03 0.312E+01 -.661E+01 0.785E+03 -.861E-02 0.946E-02 0.370E+00 0.731E-02 -.751E-02 -.330E+00 0.157E+02 0.588E+02 -.240E+04 -.163E+02 -.595E+02 0.240E+04 0.558E+00 0.790E+00 0.254E+01 -.251E-01 -.281E-02 -.584E+00 0.242E+02 0.609E+02 -.261E+04 -.243E+02 -.612E+02 0.261E+04 0.560E-01 0.293E+00 0.897E+00 -.357E-01 -.438E-01 -.497E+00 0.679E+02 0.529E+02 -.251E+04 -.684E+02 -.535E+02 0.251E+04 0.583E+00 0.674E+00 0.226E+01 -.496E-01 -.569E-02 -.494E+00 -.151E+02 0.669E+02 -.258E+04 0.151E+02 -.670E+02 0.258E+04 -.383E-01 0.156E+00 0.755E+00 0.113E-01 -.591E-01 -.528E+00 0.226E+02 -.805E+02 -.246E+04 -.224E+02 0.813E+02 0.246E+04 -.200E+00 -.732E+00 0.158E+01 -.314E-01 0.412E-01 -.501E+00 0.960E+01 -.231E+02 -.263E+04 -.966E+01 0.232E+02 0.263E+04 0.677E-01 -.284E-01 0.812E+00 -.139E-02 -.933E-02 -.459E+00 0.488E+02 -.309E+02 -.257E+04 -.491E+02 0.312E+02 0.257E+04 0.312E+00 -.220E+00 0.109E+01 -.180E-01 0.117E-01 -.452E+00 0.699E+01 0.810E+01 -.264E+04 -.700E+01 -.807E+01 0.264E+04 0.160E-01 0.732E-02 0.906E+00 -.500E-02 -.259E-01 -.456E+00 0.140E+02 0.204E+02 -.264E+04 -.141E+02 -.205E+02 0.264E+04 0.438E-01 0.124E+00 0.909E+00 -.991E-02 -.985E-02 -.452E+00 0.307E+01 0.116E+02 -.262E+04 -.313E+01 -.116E+02 0.262E+04 0.517E-01 0.251E-01 0.940E+00 0.195E-01 0.538E-03 -.466E+00 -.238E+02 0.197E+02 -.263E+04 0.238E+02 -.198E+02 0.263E+04 0.119E-01 0.816E-01 0.858E+00 0.345E-01 -.230E-01 -.476E+00 -.780E+02 0.215E+02 -.251E+04 0.785E+02 -.217E+02 0.251E+04 -.475E+00 0.166E+00 0.743E+00 0.557E-01 0.439E-02 -.548E+00 -.106E+02 -.177E+02 -.264E+04 0.106E+02 0.178E+02 0.264E+04 -.544E-01 -.727E-01 0.871E+00 0.378E-02 0.835E-02 -.454E+00 -.438E+02 -.842E+02 -.247E+04 0.442E+02 0.847E+02 0.247E+04 -.366E+00 -.412E+00 0.236E+00 0.203E-01 0.560E-01 -.518E+00 -.585E+01 -.467E+02 -.262E+04 0.588E+01 0.467E+02 0.262E+04 -.202E-01 -.929E-01 0.841E+00 0.248E-02 0.253E-01 -.458E+00 -.317E+02 -.289E+02 -.262E+04 0.317E+02 0.290E+02 0.262E+04 -.276E-01 -.372E-01 0.873E+00 0.307E-01 0.261E-01 -.470E+00 -.589E+02 0.695E+02 -.288E+03 0.635E+02 -.750E+02 0.289E+03 -.484E+01 0.608E+01 -.751E+00 0.107E-01 0.344E-02 -.117E+00 -.540E+02 -.754E+02 -.276E+03 0.594E+02 0.834E+02 0.272E+03 -.449E+01 -.663E+01 0.355E+01 0.765E-02 0.216E-01 -.804E-01 -.433E+02 0.244E+02 -.306E+03 0.515E+02 -.271E+02 0.307E+03 -.782E+01 0.272E+01 -.113E+01 -.335E-01 0.116E-01 -.835E-01 0.167E+02 -.955E+02 -.314E+03 -.167E+02 0.104E+03 0.315E+03 -.161E-01 -.827E+01 -.809E+00 -.198E-01 0.152E-01 -.534E-01 -.292E+01 -.310E+02 -.175E+04 -.364E+02 0.310E+02 0.177E+04 0.381E+02 -.197E+01 -.151E+02 0.125E-02 0.124E+00 -.633E+00 0.173E+03 0.876E+01 -.183E+04 -.210E+03 -.355E+02 0.182E+04 0.365E+02 0.264E+02 0.654E+01 -.159E+00 0.526E-01 -.363E+00 -.293E+03 0.107E+03 -.154E+04 0.336E+03 -.116E+03 0.152E+04 -.430E+02 0.863E+01 0.225E+02 0.490E+00 -.878E-01 -.418E+00 0.179E+03 -.183E+03 -.157E+04 -.212E+03 0.217E+03 0.157E+04 0.341E+02 -.352E+02 0.730E+01 -.373E+00 0.414E+00 -.201E+00 0.276E+02 0.166E+03 -.167E+04 -.302E+02 -.172E+03 0.168E+04 0.165E+01 0.604E+01 -.625E+01 -.113E-01 -.773E-01 -.454E-02 ----------------------------------------------------------------------------------------------- -.505E+02 0.968E+00 -.640E+00 -.171E-12 -.114E-12 0.637E-11 0.506E+02 -.144E+01 0.159E+02 -.859E-01 0.470E+00 -.153E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00388 6.36698 0.01802 0.001966 -0.003077 -0.005203 9.61993 8.76671 0.01334 -0.001293 -0.001545 0.001279 8.23401 6.36719 0.01504 -0.002160 -0.001656 -0.018855 6.84577 8.76795 0.01989 0.000217 -0.001374 -0.011175 12.38953 3.96473 0.01954 0.004883 -0.003434 -0.007077 11.00593 1.56275 0.02799 0.001314 -0.003424 -0.005118 9.61989 3.96444 0.01885 0.000279 -0.004129 -0.015413 2.69184 1.56666 0.02336 0.000279 -0.000541 0.002865 15.16085 8.76677 0.02404 0.003080 -0.002104 -0.007359 13.77292 6.36756 0.01434 0.002192 -0.002844 -0.001639 12.38899 8.76531 0.01998 0.003021 -0.003696 0.004856 5.45942 6.36705 0.01115 0.000804 -0.002582 -0.006837 8.23229 1.56153 0.02417 0.001227 -0.001407 -0.003614 6.84786 3.96327 0.01564 -0.002886 -0.000684 -0.012445 5.46117 1.56374 0.02782 0.000188 -0.002376 0.001801 4.07466 3.96361 0.01876 0.001216 0.001480 -0.004911 12.39024 7.16234 2.31729 0.003915 -0.000803 -0.009075 11.00820 4.75976 2.31276 0.003161 0.001439 -0.025062 9.62175 7.16582 2.31076 0.000502 0.000873 -0.022742 13.77743 4.76193 2.30986 0.006030 0.000345 -0.002726 11.00651 9.56196 2.32177 0.002181 0.004840 -0.008817 4.08475 2.36645 2.32934 0.002222 0.007187 -0.001869 8.23826 9.56973 2.31108 -0.001431 0.004967 -0.010730 12.39955 2.36201 2.32281 0.006300 0.006992 -0.006049 8.23565 4.76076 2.30418 -0.002813 0.003210 -0.022827 6.84643 7.16415 2.30346 0.005468 -0.001154 -0.019017 5.46242 4.76047 2.30495 0.007009 0.005714 -0.010255 15.16110 7.16129 2.30996 0.001077 0.001440 -0.013287 9.62150 2.35805 2.31673 -0.001702 0.007365 -0.012118 13.77508 9.56256 2.32344 0.003231 0.000715 -0.009915 6.84806 2.36186 2.32143 0.003473 0.007338 -0.012618 16.54978 9.56172 2.32601 0.003409 0.006093 -0.018194 5.46880 3.16152 4.58561 0.028499 0.019472 0.038137 4.07289 5.55786 4.55301 0.004289 0.005629 0.004818 2.69531 3.15859 4.58459 0.015418 0.010688 0.009729 12.38880 5.55439 4.56966 0.007926 0.005114 -0.013872 6.84686 0.75890 4.58631 0.005489 0.007575 -0.007028 11.00547 7.96156 4.57940 0.005129 0.010888 -0.016739 4.07775 0.76362 4.58418 0.004979 0.007157 -0.010061 13.77786 7.96590 4.57339 0.004323 0.002466 -0.007676 9.62863 5.55841 4.55631 -0.004345 0.011499 -0.022112 8.24263 3.15440 4.56171 -0.020520 0.009656 -0.009269 6.85401 5.56304 4.54245 0.009060 -0.001347 -0.014638 11.01558 3.14695 4.56969 0.004504 0.009751 -0.028456 8.23347 7.98173 4.55165 0.003224 -0.010648 -0.012877 1.30741 0.76261 4.58493 0.002143 0.010804 -0.016696 5.46264 7.96598 4.56960 0.004115 0.011118 -0.034540 9.62245 0.75808 4.58530 -0.002436 0.013680 -0.016490 6.84830 3.95542 6.83573 -0.024902 0.008737 -0.028336 5.45740 1.54747 6.89028 0.008961 0.013579 -0.005724 4.05559 3.96327 6.86642 0.021118 0.022184 0.019692 8.23609 1.55224 6.87952 0.007592 0.010297 -0.005010 5.46502 6.37530 6.81568 0.004425 0.040267 -0.043036 15.15986 8.76122 6.88682 0.006861 0.009376 -0.014478 13.76263 6.36851 6.84539 0.010104 0.008266 0.006627 12.38986 8.76039 6.88649 0.005907 0.014139 -0.012060 2.68609 1.55364 6.89033 0.012333 0.013078 -0.013013 12.38687 3.95672 6.87884 0.007977 0.011907 -0.019560 11.00553 1.55379 6.89017 0.005586 0.012147 -0.026188 9.64416 3.95513 6.83861 0.041272 0.001429 -0.060327 9.62239 8.76682 6.87984 -0.000385 -0.003038 -0.020026 8.25810 6.39120 6.80796 0.035286 0.101761 -0.143524 6.85154 8.76623 6.87891 0.004738 0.000440 -0.021857 11.00924 6.36225 6.87728 -0.005260 0.003730 -0.027135 8.22903 3.88372 9.28327 -0.222964 0.626329 -0.246474 8.09855 5.35257 8.80443 0.947497 1.351078 -0.717607 5.56443 4.82544 9.48844 0.336616 0.034814 0.000660 4.67486 6.08606 9.44937 -0.055488 0.171075 0.000171 7.59674 4.64496 9.19974 -1.216251 -1.920849 0.021097 4.64460 5.11812 9.35363 -0.326723 -0.253987 0.134503 8.74439 3.70309 11.10985 0.623010 0.025225 0.216436 6.55399 4.95964 11.57359 0.602053 -0.075637 0.151645 7.51758 3.90445 11.84161 -0.957522 -0.373015 1.305435 ----------------------------------------------------------------------------------- total drift: 0.001346 -0.005042 0.000537 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5790030822 eV energy without entropy= -454.5787894333 energy(sigma->0) = -454.57893187 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.790 2 0.375 0.213 7.202 7.790 3 0.374 0.214 7.202 7.790 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.201 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.201 7.791 9 0.375 0.214 7.201 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.374 0.213 7.203 7.790 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.202 7.791 15 0.375 0.215 7.200 7.790 16 0.375 0.214 7.201 7.790 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.197 7.835 20 0.366 0.274 7.197 7.837 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.196 7.836 23 0.365 0.273 7.197 7.835 24 0.366 0.274 7.195 7.834 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.197 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.197 7.836 29 0.365 0.274 7.197 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.197 7.836 32 0.366 0.273 7.195 7.834 33 0.366 0.276 7.189 7.831 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.193 7.833 36 0.365 0.273 7.197 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.835 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.198 7.839 45 0.366 0.273 7.201 7.841 46 0.366 0.274 7.197 7.836 47 0.366 0.274 7.195 7.836 48 0.365 0.273 7.198 7.836 49 0.361 0.221 7.207 7.789 50 0.374 0.212 7.207 7.794 51 0.363 0.212 7.207 7.782 52 0.375 0.214 7.206 7.796 53 0.372 0.217 7.215 7.805 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.202 7.793 59 0.375 0.215 7.202 7.792 60 0.378 0.218 7.214 7.810 61 0.377 0.217 7.200 7.793 62 0.383 0.224 7.222 7.829 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.202 7.794 65 1.149 0.636 0.352 2.137 66 1.211 0.726 0.385 2.322 67 1.174 0.658 0.356 2.188 68 1.182 0.636 0.354 2.173 69 0.148 0.643 0.000 0.792 70 0.148 0.639 0.000 0.787 71 0.155 0.626 0.000 0.782 72 0.156 0.622 0.000 0.778 73 0.522 0.700 0.114 1.336 -------------------------------------------------- tot 29.54 21.52 462.39 513.44 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 0.001 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 0.001 0.001 24 0.000 -0.000 0.001 0.001 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 0.001 0.001 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.001 0.001 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.001 0.001 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 0.001 0.001 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.001 0.001 47 0.000 -0.000 0.001 0.001 48 0.000 -0.000 0.000 0.000 49 0.000 -0.000 0.001 0.001 50 0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.001 0.001 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.001 0.001 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 -0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 -0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.001 -0.000 -0.002 -------------------------------------------------- tot -0.00 -0.00 0.02 0.02 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): 7652.997 User time (sec): 6858.438 System time (sec): 794.559 Elapsed time (sec): 7657.065 Maximum memory used (kb): 218016. Average memory used (kb): N/A Minor page faults: 448129 Major page faults: 8 Voluntary context switches: 4168