vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 12:45:32 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- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 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 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 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- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 31 2.80 22 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 39 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 8 2.81 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78 32 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 18 2.77 31 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78 43 2.78 53 2.79 55 2.80 51 2.80 35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 33 2.77 37 2.77 21 2.77 46 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78 49 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 42 2.77 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.82 51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79 51 2.79 62 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 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 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 42 2.80 62 2.80 41 2.80 61 0.411 0.913 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.235- 66 2.19 61 2.75 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 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.542 0.400 0.322- 69 1.05 66 1.66 66 0.452 0.562 0.301- 69 0.97 65 1.66 62 2.19 49 2.73 67 0.250 0.503 0.328- 70 0.99 68 1.57 68 0.104 0.639 0.327- 70 0.98 67 1.57 53 2.78 69 0.447 0.495 0.322- 66 0.97 65 1.05 70 0.151 0.539 0.320- 68 0.98 67 0.99 71 0.606 0.370 0.376- 72 0.326 0.505 0.395- 73 0.472 0.426 0.406- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660854250 0.663104710 0.000666090 0.411077800 0.913065350 0.000494760 0.411051310 0.663151420 0.000644420 0.160832950 0.913157990 0.000817730 0.910872470 0.412947500 0.000716580 0.911223080 0.162757350 0.001015190 0.661136760 0.412927160 0.000750340 0.161131570 0.163079620 0.000772610 0.910861810 0.913060680 0.000953350 0.910602760 0.663199480 0.000542880 0.660870300 0.912955100 0.000721280 0.160816450 0.663136960 0.000495840 0.661117820 0.162673280 0.000883840 0.411225330 0.412791490 0.000637420 0.411088190 0.162849730 0.000931600 0.161034520 0.412823110 0.000642440 0.744470390 0.745923190 0.079771910 0.744894640 0.495629290 0.079717530 0.494608270 0.746234740 0.079614240 0.994534020 0.495864560 0.079459950 0.494727520 0.995806630 0.079934960 0.245034460 0.246209620 0.080043680 0.244695530 0.996473780 0.079613730 0.995232750 0.245751530 0.079937120 0.494812450 0.495769780 0.079463280 0.244375310 0.745998890 0.079457770 0.244701950 0.495673570 0.079366100 0.994533160 0.745755060 0.079620900 0.745004930 0.245441520 0.079833320 0.744430090 0.995840620 0.080033870 0.494653820 0.245835630 0.079928030 0.994833850 0.995543560 0.080207900 0.328547660 0.328788610 0.157669000 0.077851140 0.578564370 0.156715260 0.078236840 0.328602060 0.157614090 0.828060650 0.578288420 0.157304460 0.578068840 0.078847650 0.157891850 0.578027070 0.828930640 0.157685190 0.327952470 0.079288330 0.157780020 0.827793560 0.829486450 0.157482210 0.578923140 0.578625420 0.157011570 0.579343790 0.328265720 0.157155670 0.328301470 0.579110420 0.156534560 0.829423240 0.327566570 0.157465670 0.327051060 0.830899030 0.156854050 0.078094510 0.079050710 0.157877180 0.078064980 0.828993290 0.157643870 0.828473860 0.078615050 0.157943870 0.412038940 0.411015640 0.235239770 0.411644690 0.160837410 0.237122490 0.159604400 0.411608960 0.235933010 0.661980410 0.161309860 0.236950230 0.161119320 0.662750670 0.235102780 0.911037180 0.912097900 0.237168360 0.909573740 0.662793370 0.235555640 0.661261690 0.912055850 0.237072370 0.161271830 0.161376930 0.237129310 0.911072870 0.411694150 0.236803540 0.911667380 0.161482090 0.237267070 0.663428830 0.411525680 0.235939980 0.411357780 0.912681530 0.236883490 0.411985420 0.664833650 0.234530510 0.161448450 0.912627480 0.236947830 0.661591130 0.662271860 0.236818120 0.542123070 0.400193680 0.321905000 0.451950020 0.561740890 0.301468610 0.250328370 0.503063090 0.327913620 0.103812230 0.639476340 0.326860920 0.447474590 0.495408430 0.322349760 0.151118560 0.539377230 0.319848940 0.605582050 0.369974760 0.375956800 0.325997370 0.505002240 0.395097800 0.472139050 0.425764120 0.405596270 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66085425 0.66310471 0.00066609 0.41107780 0.91306535 0.00049476 0.41105131 0.66315142 0.00064442 0.16083295 0.91315799 0.00081773 0.91087247 0.41294750 0.00071658 0.91122308 0.16275735 0.00101519 0.66113676 0.41292716 0.00075034 0.16113157 0.16307962 0.00077261 0.91086181 0.91306068 0.00095335 0.91060276 0.66319948 0.00054288 0.66087030 0.91295510 0.00072128 0.16081645 0.66313696 0.00049584 0.66111782 0.16267328 0.00088384 0.41122533 0.41279149 0.00063742 0.41108819 0.16284973 0.00093160 0.16103452 0.41282311 0.00064244 0.74447039 0.74592319 0.07977191 0.74489464 0.49562929 0.07971753 0.49460827 0.74623474 0.07961424 0.99453402 0.49586456 0.07945995 0.49472752 0.99580663 0.07993496 0.24503446 0.24620962 0.08004368 0.24469553 0.99647378 0.07961373 0.99523275 0.24575153 0.07993712 0.49481245 0.49576978 0.07946328 0.24437531 0.74599889 0.07945777 0.24470195 0.49567357 0.07936610 0.99453316 0.74575506 0.07962090 0.74500493 0.24544152 0.07983332 0.74443009 0.99584062 0.08003387 0.49465382 0.24583563 0.07992803 0.99483385 0.99554356 0.08020790 0.32854766 0.32878861 0.15766900 0.07785114 0.57856437 0.15671526 0.07823684 0.32860206 0.15761409 0.82806065 0.57828842 0.15730446 0.57806884 0.07884765 0.15789185 0.57802707 0.82893064 0.15768519 0.32795247 0.07928833 0.15778002 0.82779356 0.82948645 0.15748221 0.57892314 0.57862542 0.15701157 0.57934379 0.32826572 0.15715567 0.32830147 0.57911042 0.15653456 0.82942324 0.32756657 0.15746567 0.32705106 0.83089903 0.15685405 0.07809451 0.07905071 0.15787718 0.07806498 0.82899329 0.15764387 0.82847386 0.07861505 0.15794387 0.41203894 0.41101564 0.23523977 0.41164469 0.16083741 0.23712249 0.15960440 0.41160896 0.23593301 0.66198041 0.16130986 0.23695023 0.16111932 0.66275067 0.23510278 0.91103718 0.91209790 0.23716836 0.90957374 0.66279337 0.23555564 0.66126169 0.91205585 0.23707237 0.16127183 0.16137693 0.23712931 0.91107287 0.41169415 0.23680354 0.91166738 0.16148209 0.23726707 0.66342883 0.41152568 0.23593998 0.41135778 0.91268153 0.23688349 0.41198542 0.66483365 0.23453051 0.16144845 0.91262748 0.23694783 0.66159113 0.66227186 0.23681812 0.54212307 0.40019368 0.32190500 0.45195002 0.56174089 0.30146861 0.25032837 0.50306309 0.32791362 0.10381223 0.63947634 0.32686092 0.44747459 0.49540843 0.32234976 0.15111856 0.53937723 0.31984894 0.60558205 0.36997476 0.37595680 0.32599737 0.50500224 0.39509780 0.47213905 0.42576412 0.40559627 position of ions in cartesian coordinates (Angst): 11.00271168 6.36682404 0.01935152 9.61910951 8.76683023 0.01437397 8.23343063 6.36727252 0.01872196 6.84518365 8.76771972 0.02375703 12.38790466 3.96493047 0.02081838 11.00487544 1.56272063 0.02949372 9.61899729 3.96473517 0.02179919 2.69047305 1.56581491 0.02244618 15.16013851 8.76678539 0.02769712 13.77217356 6.36773397 0.01577197 12.38792258 8.76577166 0.02095492 5.45902183 6.36713369 0.01440535 8.23151763 1.56191343 0.02567768 6.84750241 3.96343253 0.01851859 5.46044249 1.56360762 0.02706523 4.07383743 3.96373613 0.01866443 12.38885543 7.16200869 2.31756638 11.00606752 4.75880269 2.31598651 9.62038638 7.16500005 2.31298569 13.77509834 4.76106164 2.30850319 11.00519760 9.56127365 2.32230338 4.08152286 2.36399064 2.32546195 8.23681647 9.56767931 2.31297087 12.39635620 2.35959227 2.32236613 8.23421031 4.76015161 2.30859994 6.84477138 7.16273553 2.30843986 5.46072710 4.75922784 2.30577662 15.16034411 7.16039438 2.31317918 9.62038709 2.35661570 2.31935049 13.77381322 9.56160000 2.32517695 6.84695432 2.36039976 2.32210204 16.54836770 9.55874777 2.33023294 5.46519772 3.15687582 4.58066472 4.07036995 5.55510688 4.55295627 2.68899279 3.15508465 4.57906945 12.38633737 5.55245734 4.57007395 6.84607884 0.75705858 4.58713905 11.00366272 7.95900775 4.58113508 4.07550677 0.76128979 4.58389012 13.77587970 7.96434438 4.57523802 9.62604308 5.55569306 4.56156479 8.24285049 3.15185527 4.56575124 6.85011449 5.56034980 4.54770650 11.01158042 3.14514236 4.57475749 8.23202870 7.97790731 4.55698846 1.30403955 0.75900827 4.58671285 5.46098078 7.95960928 4.57993463 9.62100462 0.75482527 4.58865036 6.84667849 3.94638164 6.83428267 5.45545716 1.54428625 6.88898023 4.05125125 3.95207843 6.85442297 8.23352303 1.54882250 6.88397566 5.46023834 6.36342471 6.83030278 15.15674569 8.75754122 6.89031287 13.75851367 6.36383469 6.84345946 12.38727694 8.75713748 6.88752412 2.68258933 1.54946647 6.88917837 12.38317860 3.95289638 6.87971396 11.00273201 1.55047617 6.89318063 9.63664021 3.95127881 6.85462546 9.62008593 8.76314497 6.88203670 8.25311237 6.38342452 6.81367696 6.84906678 8.76262601 6.88390594 11.00626454 6.35882740 6.88013755 8.22891712 3.84247420 9.35211663 8.12470638 5.39357563 8.75839021 5.56407008 4.83017859 9.52668153 4.69586035 6.13995538 9.49609806 7.70737711 4.75668209 9.36503798 4.66544652 5.17885013 9.29238313 8.76496338 3.55232614 10.92245178 6.41375423 4.84879741 11.47854399 7.59475979 4.08798971 11.78354987 -------------------------------------------------------------------------------------------------------- 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 4619 (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) : 0.4222419E+04 (-0.2538125E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.648432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635620 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403528.27760851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37549812 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00215478 eigenvalues EBANDS = 2473.19594003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.41918592 eV energy without entropy = 4222.42134070 energy(sigma->0) = 4222.41990418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325858E+04 (-0.3923608E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.648432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635620 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403528.27760851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37549812 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00111864 eigenvalues EBANDS = -1852.66351981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.43923778 eV energy without entropy = -103.43811914 energy(sigma->0) = -103.43886490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3229510E+03 (-0.3014963E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.648432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635620 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403528.27760851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37549812 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01007083 eigenvalues EBANDS = -2175.62573977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.39026827 eV energy without entropy = -426.40033909 energy(sigma->0) = -426.39362521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8519664E+01 (-0.8419008E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.648432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635620 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403528.27760851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37549812 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01066810 eigenvalues EBANDS = -2184.14600108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90993230 eV energy without entropy = -434.92060040 energy(sigma->0) = -434.91348834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2902161E+00 (-0.2895356E+00) number of electron 674.0000009 magnetization 69.8673828 augmentation part 188.2889378 magnetization 53.6599621 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.648432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98473E+01 rms(broyden)= 0.98469E+01 rms(prec ) = 0.99253E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635620 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403528.27760851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37549812 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01067537 eigenvalues EBANDS = -2184.43622444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.20014840 eV energy without entropy = -435.21082376 energy(sigma->0) = -435.20370685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.4535731E+02 (-0.1116385E+02) number of electron 674.0000009 magnetization 67.3924907 augmentation part 199.6053870 magnetization 50.7362887 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.889056 electrons x Angstroem Tr[quadrupol] -14400.588433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023124 eV added-field ion interaction 10.128886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74154E+01 rms(broyden)= 0.74146E+01 rms(prec ) = 0.80437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.75805407 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -402686.74301581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83495468 PAW double counting = 51973.62793928 -50265.55917554 entropy T*S EENTRO = -0.00223863 eigenvalues EBANDS = -2905.37858466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.84283545 eV energy without entropy = -389.84059682 energy(sigma->0) = -389.84208924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11390 total energy-change (2. order) :-0.4355804E+03 (-0.4439547E+02) number of electron 674.0000008 magnetization 65.9695206 augmentation part 181.4992764 magnetization 46.1760913 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.820777 electrons x Angstroem Tr[quadrupol] -14421.830596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.361057 eV added-field ion interaction -77.708102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15047E+02 rms(broyden)= 0.15047E+02 rms(prec ) = 0.20472E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5647 0.9942 0.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.58313369 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403500.20171078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.78061252 PAW double counting = 55435.97845204 -53756.92091913 entropy T*S EENTRO = 0.00319111 eigenvalues EBANDS = -2401.26526286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -825.42327225 eV energy without entropy = -825.42646336 energy(sigma->0) = -825.42433596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) : 0.3351426E+03 (-0.1056759E+02) number of electron 674.0000009 magnetization 62.8745575 augmentation part 194.8819378 magnetization 51.8639007 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.296112 electrons x Angstroem Tr[quadrupol] -14418.383845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049147 eV added-field ion interaction 30.234912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89817E+01 rms(broyden)= 0.89814E+01 rms(prec ) = 0.10115E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6046 1.3413 0.3160 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.83805838 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403333.45256028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.36763899 PAW double counting = 57226.65422801 -55570.91522741 entropy T*S EENTRO = 0.01442931 eigenvalues EBANDS = -2318.40650457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -490.28070641 eV energy without entropy = -490.29513572 energy(sigma->0) = -490.28551618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.6898075E+02 (-0.6982447E+01) number of electron 674.0000009 magnetization 59.7412587 augmentation part 199.9187130 magnetization 50.2351310 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.737100 electrons x Angstroem Tr[quadrupol] -14395.815611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015895 eV added-field ion interaction -21.593105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61003E+01 rms(broyden)= 0.61001E+01 rms(prec ) = 0.83696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7202 1.7430 0.6782 0.3404 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.04329215 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -402618.69493916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.10023310 PAW double counting = 60150.18373773 -58527.17680128 entropy T*S EENTRO = -0.01089116 eigenvalues EBANDS = -2885.36382303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.29996051 eV energy without entropy = -421.28906935 energy(sigma->0) = -421.29633013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.5251394E+02 (-0.3568453E+01) number of electron 674.0000009 magnetization 57.4115312 augmentation part 200.1771052 magnetization 41.6162685 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.583055 electrons x Angstroem Tr[quadrupol] -14421.084665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.073316 eV added-field ion interaction -55.821599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28363E+01 rms(broyden)= 0.28362E+01 rms(prec ) = 0.37484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 1.8984 0.6577 0.6577 0.3257 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.75737727 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403242.53803068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.23305045 PAW double counting = 61011.25840374 -59384.29646613 entropy T*S EENTRO = 0.01551301 eigenvalues EBANDS = -2183.83509698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.78601815 eV energy without entropy = -368.80153116 energy(sigma->0) = -368.79118916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.1341005E+02 (-0.1607165E+01) number of electron 674.0000009 magnetization 56.0618126 augmentation part 201.0322177 magnetization 39.9092606 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.394575 electrons x Angstroem Tr[quadrupol] -14423.494949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004555 eV added-field ion interaction 13.913476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38146E+01 rms(broyden)= 0.38137E+01 rms(prec ) = 0.51086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7262 2.1888 0.7129 0.5175 0.5175 0.2992 0.1215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.56121345 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403222.92252368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92369892 PAW double counting = 61676.28019449 -60054.87898589 entropy T*S EENTRO = -0.00283131 eigenvalues EBANDS = -2277.77606401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.19606687 eV energy without entropy = -382.19323556 energy(sigma->0) = -382.19512310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9935 total energy-change (2. order) : 0.9763294E+01 (-0.4636630E+00) number of electron 674.0000009 magnetization 54.9570824 augmentation part 201.1111718 magnetization 40.0785376 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.457291 electrons x Angstroem Tr[quadrupol] -14418.296910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006118 eV added-field ion interaction 16.124970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22391E+01 rms(broyden)= 0.22390E+01 rms(prec ) = 0.27256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 2.1033 0.5616 0.5616 0.1215 0.5793 0.5318 0.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.77114478 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403132.25303381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32325725 PAW double counting = 62153.19352540 -60537.47348668 entropy T*S EENTRO = -0.01217278 eigenvalues EBANDS = -2354.60123828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.43277295 eV energy without entropy = -372.42060017 energy(sigma->0) = -372.42871536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10107 total energy-change (2. order) : 0.1822563E+01 (-0.1492283E+00) number of electron 674.0000009 magnetization 54.1755098 augmentation part 201.0491959 magnetization 38.9261549 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.461804 electrons x Angstroem Tr[quadrupol] -14415.714829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006239 eV added-field ion interaction 9.394827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16035E+01 rms(broyden)= 0.16035E+01 rms(prec ) = 0.18828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 2.0815 0.6372 0.6372 0.1215 0.5044 0.5044 0.3093 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.04088039 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403085.23177850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03299563 PAW double counting = 61963.15949142 -60345.04954889 entropy T*S EENTRO = -0.01497535 eigenvalues EBANDS = -2395.16650582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.61020997 eV energy without entropy = -370.59523462 energy(sigma->0) = -370.60521819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) :-0.1825776E+01 (-0.8882789E-01) number of electron 674.0000009 magnetization 51.4850279 augmentation part 200.9752249 magnetization 35.5073150 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.475614 electrons x Angstroem Tr[quadrupol] -14414.358766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006618 eV added-field ion interaction 13.932942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12717E+01 rms(broyden)= 0.12717E+01 rms(prec ) = 0.14287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 2.1086 0.9404 0.9404 0.5793 0.4708 0.4708 0.2964 0.1215 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.57861659 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403059.88507644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.83401536 PAW double counting = 61913.44488266 -60294.46490264 entropy T*S EENTRO = -0.00677999 eigenvalues EBANDS = -2425.55597234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.43598564 eV energy without entropy = -372.42920565 energy(sigma->0) = -372.43372565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11725 total energy-change (2. order) :-0.8408856E+01 (-0.2535389E+00) number of electron 674.0000009 magnetization 48.9273088 augmentation part 201.0075829 magnetization 33.5063481 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.365823 electrons x Angstroem Tr[quadrupol] -14410.585642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003915 eV added-field ion interaction 21.631509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13939E+01 rms(broyden)= 0.13938E+01 rms(prec ) = 0.16869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7112 2.1123 1.0992 1.0992 0.7010 0.5441 0.5441 0.4145 0.1215 0.2837 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.27988617 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -402988.92754272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.89374373 PAW double counting = 62010.61943506 -60392.16582271 entropy T*S EENTRO = -0.01077013 eigenvalues EBANDS = -2506.15300220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.84484164 eV energy without entropy = -380.83407152 energy(sigma->0) = -380.84125160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11527 total energy-change (2. order) :-0.6761975E+01 (-0.2322585E+00) number of electron 674.0000009 magnetization 47.2337291 augmentation part 200.5288814 magnetization 32.0597403 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.218894 electrons x Angstroem Tr[quadrupol] -14411.777226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001402 eV added-field ion interaction 14.902697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14049E+01 rms(broyden)= 0.14049E+01 rms(prec ) = 0.17751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7055 2.0683 1.1331 1.1331 0.9291 0.5840 0.5840 0.1215 0.3570 0.3570 0.3054 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.55358760 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403048.98891157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.83995398 PAW double counting = 62008.74597172 -60388.53441438 entropy T*S EENTRO = -0.00780770 eigenvalues EBANDS = -2443.83442707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.60681625 eV energy without entropy = -387.59900856 energy(sigma->0) = -387.60421369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10819 total energy-change (2. order) :-0.1294860E+01 (-0.1177251E+00) number of electron 674.0000009 magnetization 44.9588887 augmentation part 200.2085449 magnetization 29.9273723 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.189158 electrons x Angstroem Tr[quadrupol] -14413.567308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001047 eV added-field ion interaction 6.670078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91167E+00 rms(broyden)= 0.91164E+00 rms(prec ) = 0.11191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7246 1.8746 1.8746 0.9471 0.9471 0.6278 0.6278 0.4805 0.4805 0.1215 0.2922 0.2356 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.32132410 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403112.23552500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.82959547 PAW double counting = 61949.30501484 -60327.58314037 entropy T*S EENTRO = -0.00777197 eigenvalues EBANDS = -2374.15040409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90167586 eV energy without entropy = -388.89390389 energy(sigma->0) = -388.89908520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10905 total energy-change (2. order) :-0.3434313E+01 (-0.9790117E-01) number of electron 674.0000009 magnetization 43.5514705 augmentation part 200.1664586 magnetization 29.4283389 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.115040 electrons x Angstroem Tr[quadrupol] -14414.483795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction 5.429507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76118E+00 rms(broyden)= 0.76116E+00 rms(prec ) = 0.89759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 2.0408 2.0408 0.9509 0.6835 0.6835 0.7924 0.4926 0.4926 0.1215 0.3304 0.2855 0.2299 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.08141275 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403129.74261201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.29208194 PAW double counting = 61871.18899014 -60249.09180254 entropy T*S EENTRO = -0.00513693 eigenvalues EBANDS = -2356.67815323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.33598872 eV energy without entropy = -392.33085179 energy(sigma->0) = -392.33427641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.1807446E+01 (-0.3105124E-01) number of electron 674.0000009 magnetization 42.0149888 augmentation part 200.2609030 magnetization 28.4746543 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.125264 electrons x Angstroem Tr[quadrupol] -14414.229990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction 6.659531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70783E+00 rms(broyden)= 0.70782E+00 rms(prec ) = 0.83467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 2.0845 2.0845 0.8002 0.8002 0.8686 0.8686 0.5283 0.5283 0.1215 0.3615 0.3027 0.3027 0.2294 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31136399 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403117.02494294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.79367458 PAW double counting = 61826.92270801 -60204.95985321 entropy T*S EENTRO = -0.01111263 eigenvalues EBANDS = -2370.79450407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.14343512 eV energy without entropy = -394.13232248 energy(sigma->0) = -394.13973090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) :-0.1491267E+01 (-0.2413388E-01) number of electron 674.0000009 magnetization 39.4786535 augmentation part 200.3309655 magnetization 26.5219332 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.151294 electrons x Angstroem Tr[quadrupol] -14414.056195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000670 eV added-field ion interaction 8.043340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70966E+00 rms(broyden)= 0.70966E+00 rms(prec ) = 0.83428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7401 2.2317 2.1485 1.0493 1.0493 0.7881 0.7881 0.5630 0.5630 0.4195 0.4195 0.1215 0.2910 0.2664 0.1860 0.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.69496295 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403108.74810719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.62692476 PAW double counting = 61792.29351694 -60170.41920035 entropy T*S EENTRO = -0.01398226 eigenvalues EBANDS = -2380.68804782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.63470182 eV energy without entropy = -395.62071955 energy(sigma->0) = -395.63004106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.2055926E+01 (-0.5377372E-01) number of electron 674.0000009 magnetization 35.5955635 augmentation part 200.3745919 magnetization 23.6247212 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.176236 electrons x Angstroem Tr[quadrupol] -14414.157513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000909 eV added-field ion interaction 8.317738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67769E+00 rms(broyden)= 0.67769E+00 rms(prec ) = 0.77826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8149 2.6078 2.6078 1.3536 1.3536 0.7078 0.7078 0.7235 0.5499 0.5499 0.5011 0.1215 0.3361 0.2915 0.2354 0.1859 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.96912171 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403109.20628835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.14497882 PAW double counting = 61728.52532415 -60106.47777462 entropy T*S EENTRO = -0.01593877 eigenvalues EBANDS = -2381.24928200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.69062790 eV energy without entropy = -397.67468913 energy(sigma->0) = -397.68531497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12569 total energy-change (2. order) :-0.3481846E+01 (-0.1108553E+00) number of electron 674.0000009 magnetization 31.4460292 augmentation part 200.3002447 magnetization 20.8890218 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.074260 electrons x Angstroem Tr[quadrupol] -14415.226363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 3.283240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64872E+00 rms(broyden)= 0.64871E+00 rms(prec ) = 0.74603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8785 3.8424 2.4339 1.5030 1.5030 0.7495 0.7495 0.7691 0.5446 0.5446 0.4711 0.4711 0.1215 0.2915 0.3142 0.2352 0.1860 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93537137 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403136.28488890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.66392880 PAW double counting = 61629.32789940 -60006.44434546 entropy T*S EENTRO = -0.01415906 eigenvalues EBANDS = -2350.97551072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.17247341 eV energy without entropy = -401.15831436 energy(sigma->0) = -401.16775373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12811 total energy-change (2. order) :-0.3456592E+01 (-0.1136046E+00) number of electron 674.0000009 magnetization 30.8844997 augmentation part 199.7682803 magnetization 20.6932020 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.089875 electrons x Angstroem Tr[quadrupol] -14417.108108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -3.973646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76964E+00 rms(broyden)= 0.76792E+00 rms(prec ) = 0.86243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 4.0194 2.4812 1.5285 1.5285 0.7512 0.7512 0.7870 0.5443 0.5443 0.4732 0.4732 0.1215 0.3141 0.2916 0.2354 0.1860 0.2051 0.0792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67841013 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403177.43726765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.14459978 PAW double counting = 61532.96673309 -59909.15336201 entropy T*S EENTRO = -0.01397464 eigenvalues EBANDS = -2304.43343499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.62906513 eV energy without entropy = -404.61509049 energy(sigma->0) = -404.62440691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.3230100E+00 (-0.9584710E-02) number of electron 674.0000009 magnetization 25.3448674 augmentation part 200.1048398 magnetization 16.4123745 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.074545 electrons x Angstroem Tr[quadrupol] -14416.976737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -3.295840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52877E+00 rms(broyden)= 0.52743E+00 rms(prec ) = 0.59307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9149 5.4840 2.3774 1.6269 1.6269 0.7823 0.7823 0.5493 0.5493 0.6994 0.6632 0.1215 0.3970 0.3970 0.2937 0.3056 0.2340 0.1860 0.2032 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35629013 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403170.08209566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.94209935 PAW double counting = 61512.45775448 -59888.53274316 entropy T*S EENTRO = -0.01462375 eigenvalues EBANDS = -2312.69798763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.95207510 eV energy without entropy = -404.93745135 energy(sigma->0) = -404.94720052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14088 total energy-change (2. order) :-0.3677180E+01 (-0.1350969E+00) number of electron 674.0000009 magnetization 23.4525910 augmentation part 199.6153964 magnetization 15.9068855 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.276809 electrons x Angstroem Tr[quadrupol] -14419.491363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002242 eV added-field ion interaction -12.238531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72713E+00 rms(broyden)= 0.72590E+00 rms(prec ) = 0.79318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 5.8568 2.4240 1.6553 1.6553 0.7920 0.7920 0.6647 0.6647 0.5527 0.5527 0.4120 0.4120 0.1215 0.3266 0.2926 0.2333 0.1859 0.2013 0.1920 0.0943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.41151962 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403216.21988522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05140651 PAW double counting = 61442.36644595 -59818.10489825 entropy T*S EENTRO = -0.02703067 eigenvalues EBANDS = -2258.72604415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62925503 eV energy without entropy = -408.60222437 energy(sigma->0) = -408.62024481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11565 total energy-change (2. order) :-0.9908086E+00 (-0.1631192E-01) number of electron 674.0000009 magnetization 23.2786105 augmentation part 199.5919826 magnetization 16.6668427 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.331265 electrons x Angstroem Tr[quadrupol] -14420.131062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003210 eV added-field ion interaction -14.646169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71563E+00 rms(broyden)= 0.71557E+00 rms(prec ) = 0.77812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 5.8095 2.4095 1.6493 1.6493 0.7910 0.7910 0.6723 0.6723 0.5522 0.5522 0.4251 0.4251 0.3254 0.2923 0.1215 0.2333 0.1860 0.2083 0.2045 0.1091 0.0977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.00291357 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403222.70733974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20563356 PAW double counting = 61410.44300095 -59786.08098448 entropy T*S EENTRO = -0.02854533 eigenvalues EBANDS = -2250.07397336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62006367 eV energy without entropy = -409.59151834 energy(sigma->0) = -409.61054856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10829 total energy-change (2. order) :-0.1331261E+00 (-0.1063246E-02) number of electron 674.0000009 magnetization 24.6445568 augmentation part 199.5921420 magnetization 18.1255708 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.336584 electrons x Angstroem Tr[quadrupol] -14420.193778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003314 eV added-field ion interaction -14.881319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71311E+00 rms(broyden)= 0.71311E+00 rms(prec ) = 0.77498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8661 5.7297 2.3573 1.6217 1.6217 0.8111 0.7925 0.7925 0.6857 0.6857 0.5521 0.5521 0.4798 0.4798 0.1215 0.3330 0.2919 0.2498 0.2364 0.1860 0.2040 0.1700 0.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.76765926 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403223.31872463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07597828 PAW double counting = 61406.95907319 -59782.57978060 entropy T*S EENTRO = -0.02882377 eigenvalues EBANDS = -2249.24780269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75318980 eV energy without entropy = -409.72436603 energy(sigma->0) = -409.74358187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) : 0.4602293E+00 (-0.3975433E-02) number of electron 674.0000009 magnetization 28.0138442 augmentation part 199.6177643 magnetization 20.6686187 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.311999 electrons x Angstroem Tr[quadrupol] -14419.821579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002848 eV added-field ion interaction -13.794373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70362E+00 rms(broyden)= 0.70362E+00 rms(prec ) = 0.76929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 5.6368 2.4666 2.2995 1.5856 1.5856 0.8006 0.8006 0.7350 0.7350 0.5487 0.5487 0.6299 0.4862 0.3983 0.1215 0.3191 0.2893 0.2678 0.2344 0.1860 0.2031 0.1625 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.85507159 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403220.78816298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50640274 PAW double counting = 61432.56212127 -59808.34003355 entropy T*S EENTRO = -0.02780735 eigenvalues EBANDS = -2252.67978337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29296049 eV energy without entropy = -409.26515315 energy(sigma->0) = -409.28369138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13899 total energy-change (2. order) : 0.4329166E+00 (-0.1533957E-01) number of electron 674.0000009 magnetization 27.3760163 augmentation part 199.2864306 magnetization 18.6774967 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.308181 electrons x Angstroem Tr[quadrupol] -14419.478409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002779 eV added-field ion interaction -13.625567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87534E+00 rms(broyden)= 0.87380E+00 rms(prec ) = 0.10227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 5.7319 2.3958 2.2866 1.5811 1.5811 0.8004 0.8004 0.7327 0.7327 0.6331 0.5486 0.5486 0.4875 0.3913 0.1215 0.3187 0.2888 0.2672 0.2343 0.1860 0.2031 0.1623 0.0373 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.02394648 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403223.74384633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24715584 PAW double counting = 61470.81669936 -59846.77129223 entropy T*S EENTRO = -0.01415397 eigenvalues EBANDS = -2250.03778424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.86004394 eV energy without entropy = -408.84588997 energy(sigma->0) = -408.85532595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.2376621E-01 (-0.2651400E-02) number of electron 674.0000009 magnetization 28.9164999 augmentation part 199.2574768 magnetization 20.5276909 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.346506 electrons x Angstroem Tr[quadrupol] -14419.914229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003513 eV added-field ion interaction -15.320026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89171E+00 rms(broyden)= 0.89165E+00 rms(prec ) = 0.10388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9347 5.6298 3.6375 2.2412 1.6682 1.6682 0.8039 0.8039 0.7857 0.7857 0.5461 0.5461 0.4843 0.4843 0.5284 0.5284 0.3646 0.1215 0.3157 0.2868 0.2532 0.2339 0.1860 0.2029 0.1602 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.32875382 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403234.82813447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49930586 PAW double counting = 61464.57825187 -59840.44223542 entropy T*S EENTRO = -0.01966056 eigenvalues EBANDS = -2237.61932242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.88381016 eV energy without entropy = -408.86414960 energy(sigma->0) = -408.87725664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13877 total energy-change (2. order) : 0.8359796E+00 (-0.1320475E-01) number of electron 674.0000009 magnetization 31.4018299 augmentation part 200.1021209 magnetization 22.6319246 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.166067 electrons x Angstroem Tr[quadrupol] -14418.134194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000807 eV added-field ion interaction -7.342317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46324E+00 rms(broyden)= 0.45772E+00 rms(prec ) = 0.46659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9555 5.6920 4.8318 2.1834 1.6341 1.6341 0.7922 0.7922 0.8119 0.8119 0.5369 0.5369 0.5414 0.5414 0.4480 0.4480 0.3796 0.3796 0.1215 0.3091 0.2896 0.2451 0.2337 0.1860 0.2029 0.1604 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.30916903 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403185.78452917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91872704 PAW double counting = 61497.25169658 -59873.40978144 entropy T*S EENTRO = -0.01142697 eigenvalues EBANDS = -2293.94091679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.04783057 eV energy without entropy = -408.03640360 energy(sigma->0) = -408.04402158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14450 total energy-change (2. order) :-0.1305974E+01 (-0.1195168E-01) number of electron 674.0000009 magnetization 31.5495901 augmentation part 200.1100443 magnetization 21.8797784 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.123053 electrons x Angstroem Tr[quadrupol] -14417.819012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -5.440518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51359E+00 rms(broyden)= 0.51340E+00 rms(prec ) = 0.52057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 5.6965 4.8043 2.1829 1.6351 1.6351 0.7921 0.7921 0.8129 0.8129 0.5372 0.5372 0.5410 0.5410 0.4480 0.4480 0.3789 0.3789 0.3090 0.2896 0.1215 0.2451 0.2337 0.1860 0.2029 0.1604 0.0071 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.21133146 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403182.02969275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.88749847 PAW double counting = 61537.53472835 -59913.90169614 entropy T*S EENTRO = -0.01062316 eigenvalues EBANDS = -2299.66458175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35380436 eV energy without entropy = -409.34318120 energy(sigma->0) = -409.35026330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10586 total energy-change (2. order) :-0.6493756E+00 (-0.8428915E-03) number of electron 674.0000009 magnetization 23.4827423 augmentation part 200.1094323 magnetization 13.7730558 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.122509 electrons x Angstroem Tr[quadrupol] -14417.803705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -5.416465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51732E+00 rms(broyden)= 0.51731E+00 rms(prec ) = 0.52449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9069 6.8184 2.0887 1.8385 1.8385 1.7308 1.7308 0.8892 0.8892 0.7710 0.7710 0.5409 0.5409 0.5831 0.5831 0.4432 0.4432 0.4631 0.3668 0.1215 0.3136 0.2880 0.2495 0.2338 0.1860 0.2027 0.2089 0.1602 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.23538866 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403182.18878453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24818134 PAW double counting = 61538.77009949 -59915.13344292 entropy T*S EENTRO = -0.01066695 eigenvalues EBANDS = -2299.54318616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00317992 eV energy without entropy = -409.99251297 energy(sigma->0) = -409.99962427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16909 total energy-change (2. order) :-0.1433634E+01 (-0.5825530E-01) number of electron 674.0000009 magnetization 15.1039412 augmentation part 200.0577145 magnetization 8.7302277 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.249012 electrons x Angstroem Tr[quadrupol] -14420.077680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001814 eV added-field ion interaction -9.523624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54614E+00 rms(broyden)= 0.54612E+00 rms(prec ) = 0.56483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 8.8276 2.1924 2.1924 2.0386 1.9026 1.9026 1.0103 1.0103 0.7630 0.7630 0.6259 0.6259 0.5424 0.5424 0.4305 0.4305 0.4841 0.3797 0.1215 0.3187 0.2986 0.2818 0.2477 0.2336 0.2029 0.1860 0.1900 0.1603 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.12685424 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403204.39857426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71699277 PAW double counting = 61480.83456058 -59857.17671202 entropy T*S EENTRO = -0.02933941 eigenvalues EBANDS = -2273.12982690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43681383 eV energy without entropy = -411.40747443 energy(sigma->0) = -411.42703403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17004 total energy-change (2. order) :-0.9317261E+00 (-0.6027428E-01) number of electron 674.0000009 magnetization 6.1319315 augmentation part 199.9980924 magnetization 3.5511276 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.376872 electrons x Angstroem Tr[quadrupol] -14422.458722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004155 eV added-field ion interaction -14.413704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65538E+00 rms(broyden)= 0.65536E+00 rms(prec ) = 0.71049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 12.0652 2.1900 2.1900 2.0789 2.0789 1.9835 1.0826 1.0826 0.7675 0.7675 0.6371 0.6371 0.5455 0.5455 0.4244 0.4244 0.4576 0.3985 0.1215 0.3232 0.3232 0.2899 0.2899 0.2455 0.2338 0.2029 0.1860 0.1603 0.1752 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.23443309 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403221.75575052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98410109 PAW double counting = 61417.85403760 -59794.07590874 entropy T*S EENTRO = -0.00312694 eigenvalues EBANDS = -2251.22555672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36853997 eV energy without entropy = -412.36541303 energy(sigma->0) = -412.36749766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16688 total energy-change (2. order) :-0.1104206E+01 (-0.3733586E-01) number of electron 674.0000009 magnetization 4.2682176 augmentation part 200.0468677 magnetization 3.2810024 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.413940 electrons x Angstroem Tr[quadrupol] -14423.089610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005013 eV added-field ion interaction -25.711756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45514E+00 rms(broyden)= 0.45513E+00 rms(prec ) = 0.52883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 12.9381 2.1353 2.1353 2.1194 2.1194 1.9416 1.0648 1.0648 0.7654 0.7654 0.6586 0.6586 0.5466 0.5466 0.4220 0.4220 0.4817 0.3731 0.3318 0.3318 0.1215 0.3101 0.2898 0.2537 0.2537 0.2334 0.2029 0.1860 0.1602 0.1754 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.93552361 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403210.05005013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96042771 PAW double counting = 61354.85370245 -59731.13058385 entropy T*S EENTRO = 0.01182050 eigenvalues EBANDS = -2251.67281735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47274591 eV energy without entropy = -413.48456641 energy(sigma->0) = -413.47668607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13219 total energy-change (2. order) :-0.3206878E+00 (-0.3310248E-02) number of electron 674.0000009 magnetization 4.5365720 augmentation part 200.0645076 magnetization 3.9242956 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.452333 electrons x Angstroem Tr[quadrupol] -14423.161369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005986 eV added-field ion interaction -32.145328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39803E+00 rms(broyden)= 0.39802E+00 rms(prec ) = 0.45559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1148 13.6694 2.1354 2.1354 2.1411 2.1411 1.9208 1.0268 1.0268 0.7481 0.7481 0.6284 0.6284 0.6446 0.6446 0.5345 0.5345 0.5090 0.4227 0.4227 0.3813 0.1215 0.3405 0.3166 0.2861 0.2623 0.2448 0.2338 0.2029 0.1860 0.1602 0.1745 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.50097831 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403211.07087872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50786212 PAW double counting = 61355.34464590 -59731.88952519 entropy T*S EENTRO = 0.00438626 eigenvalues EBANDS = -2243.81013357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79343371 eV energy without entropy = -413.79781997 energy(sigma->0) = -413.79489580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13027 total energy-change (2. order) :-0.2993323E+00 (-0.2937773E-02) number of electron 674.0000009 magnetization 4.9285858 augmentation part 200.0614213 magnetization 4.3039784 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.498745 electrons x Angstroem Tr[quadrupol] -14423.147770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007277 eV added-field ion interaction -38.419768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38586E+00 rms(broyden)= 0.38586E+00 rms(prec ) = 0.44142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 15.8699 2.2156 2.2156 2.1390 2.1390 1.8090 1.1188 1.1188 0.9177 0.9177 0.7903 0.7903 0.5440 0.5440 0.6147 0.5474 0.5474 0.4230 0.4230 0.4159 0.3640 0.3177 0.1215 0.2872 0.2694 0.2469 0.2337 0.1000 0.2029 0.1860 0.1948 0.1602 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.22524733 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403215.14063766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10879329 PAW double counting = 61367.24214273 -59743.99962346 entropy T*S EENTRO = 0.00440578 eigenvalues EBANDS = -2233.15232521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09276605 eV energy without entropy = -414.09717183 energy(sigma->0) = -414.09423464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14620 total energy-change (2. order) :-0.3005440E+00 (-0.6043422E-02) number of electron 674.0000009 magnetization 4.7319815 augmentation part 200.0698578 magnetization 4.0699151 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.564947 electrons x Angstroem Tr[quadrupol] -14423.166521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009337 eV added-field ion interaction -45.205063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35630E+00 rms(broyden)= 0.35629E+00 rms(prec ) = 0.41124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2173 17.6736 2.2408 2.2408 2.1085 2.1085 1.5418 1.3649 1.3649 0.9924 0.9924 0.7756 0.7756 0.5457 0.5457 0.6362 0.4228 0.4228 0.4984 0.4984 0.4874 0.3806 0.1215 0.3319 0.2990 0.2863 0.2597 0.2468 0.2338 0.2029 0.1860 0.1000 0.1603 0.1742 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.43789174 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403216.18763259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65760142 PAW double counting = 61379.96575101 -59757.05040456 entropy T*S EENTRO = 0.00531133 eigenvalues EBANDS = -2224.84105957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39331006 eV energy without entropy = -414.39862140 energy(sigma->0) = -414.39508051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12904 total energy-change (2. order) :-0.1692368E+00 (-0.2390538E-02) number of electron 674.0000009 magnetization 3.7989436 augmentation part 200.0931349 magnetization 3.1410340 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.584606 electrons x Angstroem Tr[quadrupol] -14422.941334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009999 eV added-field ion interaction -46.778145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27922E+00 rms(broyden)= 0.27922E+00 rms(prec ) = 0.31191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 19.7086 2.0878 2.0878 2.2494 2.2494 1.5056 1.5056 1.5377 1.0413 1.0413 0.7701 0.7701 0.6961 0.5478 0.5478 0.4226 0.4226 0.5228 0.5228 0.4762 0.4762 0.3546 0.1215 0.3244 0.3021 0.2853 0.2509 0.2338 0.2414 0.2029 0.1860 0.1000 0.1602 0.1752 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.86414938 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403206.02767642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30560362 PAW double counting = 61392.50038747 -59769.94231087 entropy T*S EENTRO = 0.00542598 eigenvalues EBANDS = -2232.88735720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56254689 eV energy without entropy = -414.56797287 energy(sigma->0) = -414.56435555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11675 total energy-change (2. order) :-0.2085043E+00 (-0.1266214E-02) number of electron 674.0000009 magnetization 3.0309932 augmentation part 200.1101023 magnetization 2.5204672 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.578312 electrons x Angstroem Tr[quadrupol] -14422.792155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009784 eV added-field ion interaction -44.549015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22838E+00 rms(broyden)= 0.22838E+00 rms(prec ) = 0.25175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 20.7748 2.3185 2.3185 2.0039 2.0039 1.6377 1.5761 1.5761 1.0794 1.0794 0.7718 0.7718 0.6665 0.5490 0.5490 0.4224 0.4224 0.5451 0.5451 0.5118 0.5118 0.3686 0.3686 0.1215 0.3171 0.2881 0.2746 0.2337 0.2484 0.2426 0.2029 0.1860 0.1000 0.1602 0.1747 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.09349355 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403192.09921245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95800603 PAW double counting = 61389.99085024 -59767.63366876 entropy T*S EENTRO = 0.00346115 eigenvalues EBANDS = -2248.70321209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77105119 eV energy without entropy = -414.77451234 energy(sigma->0) = -414.77220491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.1346235E+00 (-0.6563916E-03) number of electron 674.0000009 magnetization 2.7460392 augmentation part 200.1166581 magnetization 2.3735997 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.567887 electrons x Angstroem Tr[quadrupol] -14422.719929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009435 eV added-field ion interaction -42.051612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20641E+00 rms(broyden)= 0.20640E+00 rms(prec ) = 0.23529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 21.0553 2.3350 2.3350 1.9680 1.9680 1.6920 1.6920 1.6187 1.0942 1.0942 0.7776 0.7776 0.6133 0.6133 0.5458 0.5458 0.5694 0.5550 0.5550 0.4224 0.4224 0.3964 0.3964 0.1215 0.3208 0.2896 0.2744 0.2744 0.2487 0.2337 0.2321 0.2029 0.1860 0.1000 0.1602 0.1750 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.59124551 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403181.32558015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73820739 PAW double counting = 61384.28721254 -59762.01503736 entropy T*S EENTRO = 0.00206861 eigenvalues EBANDS = -2261.80302242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90567472 eV energy without entropy = -414.90774333 energy(sigma->0) = -414.90636426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) :-0.4328421E-01 (-0.3940428E-03) number of electron 674.0000009 magnetization 2.3231610 augmentation part 200.1210283 magnetization 2.0020703 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.558346 electrons x Angstroem Tr[quadrupol] -14422.597141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009120 eV added-field ion interaction -39.679162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18712E+00 rms(broyden)= 0.18712E+00 rms(prec ) = 0.21488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 21.2751 2.5078 2.5078 1.9401 1.9401 1.6850 1.6850 1.6162 1.0968 1.0968 0.7989 0.7989 0.7483 0.7483 0.5453 0.5453 0.5572 0.5572 0.4226 0.4226 0.5325 0.4206 0.4206 0.1215 0.3298 0.3123 0.3003 0.2854 0.2489 0.2338 0.2400 0.1000 0.2029 0.1860 0.1602 0.1816 0.1742 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.96401055 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403172.78145122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62514740 PAW double counting = 61385.93435191 -59763.75980619 entropy T*S EENTRO = 0.00096032 eigenvalues EBANDS = -2272.55140285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94895893 eV energy without entropy = -414.94991925 energy(sigma->0) = -414.94927903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.5818761E-01 (-0.7924232E-03) number of electron 674.0000009 magnetization 1.4464294 augmentation part 200.1310224 magnetization 1.2078280 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.539357 electrons x Angstroem Tr[quadrupol] -14422.207211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008511 eV added-field ion interaction -36.720505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14649E+00 rms(broyden)= 0.14649E+00 rms(prec ) = 0.16809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 21.9333 2.8011 2.8011 1.9455 1.9455 2.0536 1.5035 1.5035 1.0976 1.0976 0.9648 0.9648 0.7754 0.7754 0.5467 0.5467 0.6217 0.5529 0.5529 0.4226 0.4226 0.4708 0.4708 0.3474 0.3474 0.1215 0.3125 0.2874 0.2762 0.2470 0.2337 0.2414 0.1000 0.2029 0.1860 0.1602 0.1746 0.1707 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.92327738 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403156.03909802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43688672 PAW double counting = 61389.75896352 -59767.75733092 entropy T*S EENTRO = -0.00011481 eigenvalues EBANDS = -2291.94896158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00714654 eV energy without entropy = -415.00703173 energy(sigma->0) = -415.00710827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12445 total energy-change (2. order) :-0.9712911E-01 (-0.1333652E-02) number of electron 674.0000009 magnetization 0.7784451 augmentation part 200.1510960 magnetization 0.7112769 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.511532 electrons x Angstroem Tr[quadrupol] -14421.581201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007655 eV added-field ion interaction -31.773646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10857E+00 rms(broyden)= 0.10857E+00 rms(prec ) = 0.12452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 22.3247 3.1535 3.1535 2.2405 1.9618 1.9618 1.5608 1.5608 1.1187 1.1187 1.0044 1.0044 0.7752 0.7752 0.6924 0.5469 0.5469 0.4225 0.4225 0.5423 0.5423 0.5372 0.5372 0.3668 0.3668 0.1215 0.3189 0.3005 0.2851 0.2778 0.2476 0.2338 0.2398 0.1000 0.2029 0.1860 0.1602 0.1749 0.1651 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.87099172 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403129.27218035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17923566 PAW double counting = 61387.05647870 -59765.18293714 entropy T*S EENTRO = -0.00108553 eigenvalues EBANDS = -2323.37400985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10427565 eV energy without entropy = -415.10319012 energy(sigma->0) = -415.10391380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12923 total energy-change (2. order) :-0.1248808E+00 (-0.1912868E-02) number of electron 674.0000009 magnetization 0.7429859 augmentation part 200.1699072 magnetization 0.7885350 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.455421 electrons x Angstroem Tr[quadrupol] -14420.447862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006068 eV added-field ion interaction -26.929533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72834E-01 rms(broyden)= 0.72832E-01 rms(prec ) = 0.86078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 22.3451 3.4771 3.4771 1.9627 1.9627 2.0832 1.5871 1.5871 1.4926 0.9968 0.9968 0.9247 0.9247 0.7788 0.7788 0.6691 0.5468 0.5468 0.5519 0.5519 0.4225 0.4225 0.4722 0.4722 0.3618 0.1215 0.3418 0.3156 0.2993 0.2854 0.2719 0.2474 0.2337 0.2400 0.1000 0.2029 0.1860 0.1602 0.1748 0.1693 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.71669176 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403093.91688797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87465246 PAW double counting = 61394.88729293 -59773.17842936 entropy T*S EENTRO = -0.00153720 eigenvalues EBANDS = -2363.23017028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22915649 eV energy without entropy = -415.22761930 energy(sigma->0) = -415.22864409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12582 total energy-change (2. order) :-0.1470532E+00 (-0.1581575E-02) number of electron 674.0000009 magnetization 0.6657223 augmentation part 200.1863802 magnetization 0.6813177 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.399635 electrons x Angstroem Tr[quadrupol] -14419.266677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004672 eV added-field ion interaction -22.438486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56358E-01 rms(broyden)= 0.56355E-01 rms(prec ) = 0.61908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 22.6411 4.9823 1.9638 1.9638 2.2491 2.2491 2.1180 1.5475 1.5475 1.1027 1.1027 0.9871 0.9871 0.7791 0.7791 0.6966 0.5467 0.5467 0.4226 0.4226 0.5519 0.5519 0.5197 0.5197 0.3690 0.3652 0.1215 0.3160 0.3021 0.2890 0.2890 0.2607 0.2473 0.2337 0.2401 0.1000 0.2029 0.1860 0.1602 0.1748 0.1650 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.20913430 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403062.63613965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59313203 PAW double counting = 61411.51276569 -59789.97298123 entropy T*S EENTRO = -0.00216049 eigenvalues EBANDS = -2398.69919148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37620968 eV energy without entropy = -415.37404919 energy(sigma->0) = -415.37548951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12261 total energy-change (2. order) :-0.1687186E+00 (-0.1275181E-02) number of electron 674.0000009 magnetization 0.4248060 augmentation part 200.2058818 magnetization 0.3979421 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.344886 electrons x Angstroem Tr[quadrupol] -14418.009882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003480 eV added-field ion interaction -18.335461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64147E-01 rms(broyden)= 0.64145E-01 rms(prec ) = 0.69093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 23.0071 5.7856 2.4786 2.4786 1.9644 1.9644 1.8972 1.4106 1.4106 1.2971 1.2971 0.9822 0.9822 0.7776 0.7776 0.7249 0.5468 0.5468 0.4226 0.4226 0.5458 0.5458 0.5606 0.5606 0.4351 0.3901 0.1215 0.3360 0.3360 0.3144 0.1000 0.2881 0.2776 0.2560 0.2473 0.2337 0.2399 0.2029 0.1860 0.1602 0.1748 0.1650 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.31335175 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403031.75930444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34539169 PAW double counting = 61422.47674567 -59800.99665644 entropy T*S EENTRO = -0.00208277 eigenvalues EBANDS = -2433.54160490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54492828 eV energy without entropy = -415.54284551 energy(sigma->0) = -415.54423403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11027 total energy-change (2. order) :-0.7125566E-01 (-0.3380599E-03) number of electron 674.0000009 magnetization 0.0338053 augmentation part 200.2136678 magnetization 0.0233526 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.324631 electrons x Angstroem Tr[quadrupol] -14417.546210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003083 eV added-field ion interaction -16.290006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58797E-01 rms(broyden)= 0.58796E-01 rms(prec ) = 0.63832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 23.4396 7.2708 2.6553 2.6553 1.9646 1.9646 2.1267 1.4660 1.4660 1.3527 1.3527 0.9890 0.9890 0.7779 0.7779 0.7124 0.6659 0.6659 0.5467 0.5467 0.4226 0.4226 0.5435 0.5435 0.4519 0.4179 0.1215 0.3522 0.3522 0.3149 0.1000 0.2987 0.2856 0.2771 0.2337 0.2484 0.2463 0.2403 0.2029 0.1860 0.1602 0.1748 0.1650 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.35920337 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403020.77582955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27204580 PAW double counting = 61421.97529558 -59800.45825328 entropy T*S EENTRO = -0.00189147 eigenvalues EBANDS = -2446.60598555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61618394 eV energy without entropy = -415.61429247 energy(sigma->0) = -415.61555345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11753 total energy-change (2. order) :-0.1081306E+00 (-0.6803458E-03) number of electron 674.0000009 magnetization -0.1277504 augmentation part 200.2161080 magnetization -0.0996674 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.300588 electrons x Angstroem Tr[quadrupol] -14416.927537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002643 eV added-field ion interaction -13.289842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57917E-01 rms(broyden)= 0.57917E-01 rms(prec ) = 0.63038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 23.7853 5.3821 2.8549 1.8484 1.8484 1.8384 1.8384 1.5870 1.5870 0.9709 0.9709 0.8888 0.8137 0.8137 0.3745 0.3745 0.5953 0.5953 0.4971 0.4971 0.5451 0.5451 0.0986 0.3598 0.3598 0.3131 0.3017 0.2380 0.2380 0.1602 0.1651 0.1690 0.1748 0.1861 0.2046 0.2747 0.2374 0.2374 0.2439 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.35980753 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403007.36333484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14650999 PAW double counting = 61424.25491963 -59802.74214536 entropy T*S EENTRO = -0.00174175 eigenvalues EBANDS = -2462.99756093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72431458 eV energy without entropy = -415.72257282 energy(sigma->0) = -415.72373399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12343 total energy-change (2. order) : 0.9882765E-02 (-0.7317276E-03) number of electron 674.0000009 magnetization 0.0760907 augmentation part 200.1994211 magnetization 0.1332092 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.346451 electrons x Angstroem Tr[quadrupol] -14417.561750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003511 eV added-field ion interaction -14.283888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42168E-01 rms(broyden)= 0.42165E-01 rms(prec ) = 0.46464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 23.5753 6.2356 2.8752 1.8539 1.8539 1.9686 1.7253 1.7253 1.2477 1.2477 0.9968 0.9968 0.8370 0.8370 0.6088 0.6088 0.3554 0.3554 0.5073 0.5073 0.5384 0.5384 0.1001 0.3904 0.3733 0.3330 0.3131 0.3002 0.2529 0.2529 0.1602 0.1651 0.1690 0.1748 0.1861 0.2045 0.2733 0.2364 0.2364 0.2435 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.36489296 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403026.71747510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26378854 PAW double counting = 61413.99058823 -59792.30968730 entropy T*S EENTRO = -0.00111290 eigenvalues EBANDS = -2442.92465740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71443181 eV energy without entropy = -415.71331892 energy(sigma->0) = -415.71406085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11082 total energy-change (2. order) :-0.3985151E-01 (-0.2167927E-03) number of electron 674.0000009 magnetization 0.0381493 augmentation part 200.1890626 magnetization 0.0435298 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.350608 electrons x Angstroem Tr[quadrupol] -14417.532901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003596 eV added-field ion interaction -12.363135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32843E-01 rms(broyden)= 0.32843E-01 rms(prec ) = 0.37683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 23.5817 7.4393 2.9279 1.8511 1.8511 2.0211 2.0211 1.5617 1.5617 1.0300 1.0300 0.9844 0.9428 0.9428 0.6427 0.6427 0.3731 0.3731 0.5240 0.5240 0.5486 0.5486 0.5061 0.0997 0.3678 0.3474 0.3264 0.1600 0.1651 0.1697 0.1748 0.1856 0.1856 0.1998 0.3137 0.2831 0.2831 0.2732 0.2308 0.2406 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.28556103 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403026.89467357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22099627 PAW double counting = 61417.69202909 -59796.02209402 entropy T*S EENTRO = -0.00132657 eigenvalues EBANDS = -2444.65400671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75428332 eV energy without entropy = -415.75295675 energy(sigma->0) = -415.75384113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10958 total energy-change (2. order) :-0.2626065E-01 (-0.1517394E-03) number of electron 674.0000009 magnetization -0.1112236 augmentation part 200.1799895 magnetization -0.1018101 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.368559 electrons x Angstroem Tr[quadrupol] -14416.831637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003974 eV added-field ion interaction -27.291474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25536E-01 rms(broyden)= 0.25535E-01 rms(prec ) = 0.28694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 23.7346 8.0828 2.9365 1.8551 1.8551 2.1765 2.1765 1.5422 1.5422 1.0112 1.0112 1.0332 0.9769 0.9769 0.3725 0.3725 0.6409 0.6409 0.5069 0.5069 0.5578 0.5578 0.5047 0.5047 0.0994 0.3553 0.3553 0.3137 0.3072 0.2883 0.1599 0.1652 0.1694 0.1748 0.1862 0.2196 0.2196 0.2073 0.2698 0.2352 0.2352 0.2400 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.35684460 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403028.85166994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18694530 PAW double counting = 61417.31344412 -59795.64826330 entropy T*S EENTRO = -0.00155208 eigenvalues EBANDS = -2427.75552383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78054397 eV energy without entropy = -415.77899189 energy(sigma->0) = -415.78002661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.2144178E-01 (-0.9330646E-04) number of electron 674.0000009 magnetization -0.0877818 augmentation part 200.1785740 magnetization -0.0479972 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.384358 electrons x Angstroem Tr[quadrupol] -14416.526105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004322 eV added-field ion interaction -35.342127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21735E-01 rms(broyden)= 0.21734E-01 rms(prec ) = 0.24487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 23.7960 9.1055 2.9184 2.2926 2.2926 1.8319 1.8319 1.8432 1.4454 1.4454 0.9914 0.9914 0.9437 0.9437 0.3679 0.3679 0.6652 0.6652 0.6159 0.6159 0.5228 0.5228 0.5751 0.5751 0.0990 0.3785 0.3639 0.3482 0.3150 0.3003 0.2760 0.2519 0.2519 0.1599 0.1652 0.1694 0.1748 0.1861 0.2100 0.2100 0.2299 0.2556 0.2456 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.30584388 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403030.87356921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15766379 PAW double counting = 61414.33541576 -59792.67245529 entropy T*S EENTRO = -0.00152629 eigenvalues EBANDS = -2417.67258955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80198575 eV energy without entropy = -415.80045945 energy(sigma->0) = -415.80147698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11905 total energy-change (2. order) :-0.4565150E-01 (-0.1443836E-03) number of electron 674.0000009 magnetization -0.0268803 augmentation part 200.1753302 magnetization 0.0061034 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.405347 electrons x Angstroem Tr[quadrupol] -14416.435615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004807 eV added-field ion interaction -39.690874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15643E-01 rms(broyden)= 0.15641E-01 rms(prec ) = 0.18009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 14.4313 5.3241 2.5600 2.5600 2.3839 1.9443 1.9443 1.1062 0.9352 0.9352 0.8349 0.8349 0.7957 0.7957 0.7278 0.7278 0.4358 0.4358 0.5314 0.5035 0.4452 0.0914 0.3796 0.3796 0.1615 0.1649 0.1722 0.1722 0.1746 0.2014 0.3324 0.3243 0.3203 0.3030 0.2737 0.2651 0.2281 0.2462 0.2414 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.95661144 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403034.22321658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10801208 PAW double counting = 61412.14920602 -59790.48359649 entropy T*S EENTRO = -0.00157836 eigenvalues EBANDS = -2409.97230652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84763724 eV energy without entropy = -415.84605889 energy(sigma->0) = -415.84711112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.2584983E-01 (-0.7398963E-04) number of electron 674.0000009 magnetization 0.0185273 augmentation part 200.1681197 magnetization 0.0391195 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.422463 electrons x Angstroem Tr[quadrupol] -14416.667350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005221 eV added-field ion interaction -38.845923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11667E-01 rms(broyden)= 0.11666E-01 rms(prec ) = 0.13704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 14.7713 5.6580 2.7600 2.4092 2.4092 1.9457 1.9457 1.7903 1.0165 1.0165 0.8204 0.8204 0.7366 0.7366 0.7648 0.7648 0.4338 0.4338 0.5311 0.4692 0.0915 0.4485 0.3803 0.3803 0.3667 0.1624 0.1624 0.1642 0.1666 0.1747 0.2020 0.3297 0.3041 0.3041 0.2841 0.2788 0.2277 0.2657 0.2462 0.2407 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.80114836 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403039.29334823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08915244 PAW double counting = 61410.58186550 -59788.90038311 entropy T*S EENTRO = -0.00162160 eigenvalues EBANDS = -2405.76953160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87348707 eV energy without entropy = -415.87186548 energy(sigma->0) = -415.87294654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.3510034E-01 (-0.3546770E-04) number of electron 674.0000009 magnetization 0.0164945 augmentation part 200.1684789 magnetization 0.0190957 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.430497 electrons x Angstroem Tr[quadrupol] -14416.881188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005422 eV added-field ion interaction -35.731299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96324E-02 rms(broyden)= 0.96321E-02 rms(prec ) = 0.11495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 14.8059 6.1951 2.9451 2.4480 2.4480 1.9603 1.9603 2.0352 1.0317 1.0317 0.8299 0.8299 0.7294 0.7294 0.7948 0.7029 0.7029 0.4378 0.4378 0.5244 0.4797 0.0909 0.4315 0.4178 0.3680 0.3680 0.1614 0.1712 0.1712 0.1742 0.1648 0.2016 0.3312 0.3059 0.3059 0.2252 0.2744 0.2679 0.2679 0.2462 0.2393 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.91557212 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403040.97995156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06154761 PAW double counting = 61409.96779012 -59788.27872464 entropy T*S EENTRO = -0.00164644 eigenvalues EBANDS = -2407.21240579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90858742 eV energy without entropy = -415.90694098 energy(sigma->0) = -415.90803860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9737 total energy-change (2. order) :-0.1341046E-01 (-0.1399722E-04) number of electron 674.0000009 magnetization 0.0073682 augmentation part 200.1687681 magnetization 0.0077689 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.437351 electrons x Angstroem Tr[quadrupol] -14417.050961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005596 eV added-field ion interaction -33.690363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97065E-02 rms(broyden)= 0.97063E-02 rms(prec ) = 0.11424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1874 14.9374 6.5878 3.0041 2.5058 2.5058 1.9541 1.9541 2.1939 1.1458 0.9985 0.9985 0.7471 0.7471 0.8182 0.8182 0.7373 0.7373 0.4303 0.4303 0.5178 0.5178 0.4493 0.0905 0.3929 0.3929 0.3506 0.3506 0.1616 0.1649 0.1702 0.1702 0.1746 0.2017 0.3338 0.3157 0.2992 0.2246 0.2745 0.2640 0.2640 0.2462 0.2399 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.95633405 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403042.43276273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.05050965 PAW double counting = 61409.15670300 -59787.46591726 entropy T*S EENTRO = -0.00162285 eigenvalues EBANDS = -2407.80447289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92199788 eV energy without entropy = -415.92037503 energy(sigma->0) = -415.92145693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9840 total energy-change (2. order) :-0.6669911E-02 (-0.1291806E-04) number of electron 674.0000009 magnetization -0.0013716 augmentation part 200.1684631 magnetization -0.0013040 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.445859 electrons x Angstroem Tr[quadrupol] -14417.172585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005816 eV added-field ion interaction -33.015483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92721E-02 rms(broyden)= 0.92719E-02 rms(prec ) = 0.11052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 15.3194 6.7178 3.4003 2.5089 2.5089 1.9621 1.9621 2.2889 1.3538 1.0239 1.0239 0.8495 0.8495 0.7544 0.7544 0.7372 0.7372 0.6370 0.4220 0.4220 0.5586 0.4712 0.0931 0.4008 0.4008 0.3674 0.3674 0.1746 0.1625 0.1664 0.1664 0.1640 0.3323 0.2017 0.3104 0.2220 0.3006 0.2905 0.2691 0.2691 0.2558 0.2461 0.2383 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.63099356 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403044.29762795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04387971 PAW double counting = 61408.39065702 -59786.69923700 entropy T*S EENTRO = -0.00163501 eigenvalues EBANDS = -2406.61492928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92866779 eV energy without entropy = -415.92703278 energy(sigma->0) = -415.92812278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8976 total energy-change (2. order) :-0.2136279E-02 (-0.6712608E-05) number of electron 674.0000009 magnetization 0.0236989 augmentation part 200.1677249 magnetization 0.0248335 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.452345 electrons x Angstroem Tr[quadrupol] -14417.306868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005986 eV added-field ion interaction -32.146160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74466E-02 rms(broyden)= 0.74463E-02 rms(prec ) = 0.88227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 13.3577 7.1400 1.8608 1.8608 2.7465 2.2070 2.0537 2.0537 1.7086 0.7547 0.7547 0.9240 0.8621 0.6644 0.6644 0.6493 0.4140 0.4140 0.5352 0.4584 0.0973 0.3940 0.3843 0.3406 0.3406 0.3380 0.1607 0.1607 0.1648 0.1689 0.1745 0.2914 0.2973 0.2744 0.2271 0.2673 0.2483 0.2483 0.2408 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.50014666 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403046.20374557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04138980 PAW double counting = 61407.97430633 -59786.28424817 entropy T*S EENTRO = -0.00163875 eigenvalues EBANDS = -2405.57624554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93080407 eV energy without entropy = -415.92916532 energy(sigma->0) = -415.93025782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8482 total energy-change (2. order) :-0.9132393E-03 (-0.4888934E-05) number of electron 674.0000009 magnetization 0.0061916 augmentation part 200.1661231 magnetization 0.0004975 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.456936 electrons x Angstroem Tr[quadrupol] -14417.351114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006108 eV added-field ion interaction -32.472414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64776E-02 rms(broyden)= 0.64774E-02 rms(prec ) = 0.77194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 13.3560 7.7197 1.9376 1.9376 2.8851 2.0420 2.0420 2.1998 1.9059 0.9286 0.9286 0.7675 0.7675 0.6600 0.6600 0.6226 0.6226 0.4095 0.4095 0.5063 0.0959 0.4224 0.3793 0.3793 0.3433 0.3433 0.1584 0.1584 0.1648 0.1689 0.1744 0.3225 0.2990 0.2274 0.2742 0.2702 0.2593 0.2523 0.2466 0.2387 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.17377008 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403047.74470601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04259861 PAW double counting = 61408.12984762 -59786.43771020 entropy T*S EENTRO = -0.00166404 eigenvalues EBANDS = -2403.71308452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93171731 eV energy without entropy = -415.93005326 energy(sigma->0) = -415.93116263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8089 total energy-change (2. order) :-0.3824126E-03 (-0.4534667E-05) number of electron 674.0000009 magnetization -0.0072015 augmentation part 200.1652270 magnetization -0.0094612 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.463557 electrons x Angstroem Tr[quadrupol] -14417.416483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006287 eV added-field ion interaction -32.942917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55711E-02 rms(broyden)= 0.55709E-02 rms(prec ) = 0.65615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 13.7149 7.7836 3.3542 1.9268 1.9268 2.2148 2.1946 1.9156 1.9156 1.1337 0.9106 0.7547 0.7547 0.7437 0.6641 0.6641 0.6476 0.4117 0.4117 0.5315 0.4848 0.0945 0.3962 0.3813 0.3493 0.3493 0.1601 0.1601 0.1647 0.1687 0.1744 0.3168 0.3168 0.2983 0.2267 0.2716 0.2716 0.2578 0.2501 0.2468 0.2381 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.70308875 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403049.60710303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04247808 PAW double counting = 61407.68005257 -59785.98867893 entropy T*S EENTRO = -0.00165757 eigenvalues EBANDS = -2401.37951074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93209972 eV energy without entropy = -415.93044215 energy(sigma->0) = -415.93154720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7735 total energy-change (2. order) :-0.1173695E-03 (-0.3495121E-05) number of electron 674.0000009 magnetization -0.0016530 augmentation part 200.1649105 magnetization -0.0007124 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.468919 electrons x Angstroem Tr[quadrupol] -14417.471064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006433 eV added-field ion interaction -33.324011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48468E-02 rms(broyden)= 0.48465E-02 rms(prec ) = 0.57256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 13.7577 7.8811 3.7742 1.9344 1.9344 2.3772 2.1955 1.8046 1.8046 1.2085 0.7430 0.7430 0.9335 0.8804 0.6473 0.6473 0.6432 0.6432 0.4118 0.4118 0.5299 0.4608 0.1013 0.3848 0.3848 0.3443 0.3443 0.1620 0.1639 0.1682 0.1758 0.1758 0.3120 0.2968 0.2968 0.2223 0.2716 0.2716 0.2576 0.2478 0.2478 0.2373 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.32184830 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403051.06497954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04130479 PAW double counting = 61407.23612676 -59785.54562396 entropy T*S EENTRO = -0.00161723 eigenvalues EBANDS = -2399.53850736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93221709 eV energy without entropy = -415.93059986 energy(sigma->0) = -415.93167801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6818 total energy-change (2. order) :-0.7076806E-04 (-0.1751231E-05) number of electron 674.0000009 magnetization 0.0041193 augmentation part 200.1642694 magnetization 0.0042724 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.472588 electrons x Angstroem Tr[quadrupol] -14417.434160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006534 eV added-field ion interaction -34.994778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43735E-02 rms(broyden)= 0.43733E-02 rms(prec ) = 0.51414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 13.7655 7.9032 4.0402 1.9367 1.9367 2.4304 2.1956 1.7823 1.7823 1.1753 1.1753 0.7228 0.7228 0.8558 0.7113 0.7113 0.7116 0.6409 0.4120 0.4120 0.5456 0.4668 0.1066 0.3988 0.3988 0.1611 0.1641 0.1683 0.1765 0.1770 0.3477 0.3477 0.3544 0.3357 0.2972 0.2223 0.2824 0.2716 0.2716 0.2592 0.2463 0.2463 0.2376 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.65098082 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403052.04926641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04110447 PAW double counting = 61407.26544249 -59785.57548960 entropy T*S EENTRO = -0.00156544 eigenvalues EBANDS = -2396.88272534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93228786 eV energy without entropy = -415.93072242 energy(sigma->0) = -415.93176604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6444 total energy-change (2. order) :-0.7159613E-04 (-0.1090806E-05) number of electron 674.0000009 magnetization -0.0126943 augmentation part 200.1637039 magnetization -0.0135117 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.475559 electrons x Angstroem Tr[quadrupol] -14417.390500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006616 eV added-field ion interaction -36.633692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40780E-02 rms(broyden)= 0.40778E-02 rms(prec ) = 0.47723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 8.8438 6.5898 3.4173 2.1570 2.0323 1.7770 1.7770 1.7084 1.7084 1.0403 0.9094 0.7215 0.7215 0.7662 0.7662 0.6490 0.5896 0.5896 0.3268 0.3268 0.1029 0.4058 0.3574 0.3574 0.3464 0.3464 0.1594 0.1725 0.1725 0.1636 0.1671 0.3074 0.2958 0.2805 0.2805 0.2353 0.2512 0.2512 0.2460 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.01198455 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403052.89529467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04125038 PAW double counting = 61407.29579861 -59785.60525309 entropy T*S EENTRO = -0.00149564 eigenvalues EBANDS = -2394.39858074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93235945 eV energy without entropy = -415.93086382 energy(sigma->0) = -415.93186091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6673 total energy-change (2. order) :-0.2435608E-03 (-0.9361710E-06) number of electron 674.0000009 magnetization -0.0015493 augmentation part 200.1637373 magnetization 0.0017709 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.477449 electrons x Angstroem Tr[quadrupol] -14417.340348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006669 eV added-field ion interaction -38.203813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40703E-02 rms(broyden)= 0.40701E-02 rms(prec ) = 0.47529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0792 9.0847 6.9131 3.3492 1.9149 1.9149 2.1534 2.0556 1.8506 1.8506 1.0404 0.9033 0.7460 0.7460 0.8057 0.6999 0.6392 0.6392 0.5880 0.5880 0.3497 0.3497 0.1418 0.1418 0.4088 0.1594 0.1643 0.1678 0.1733 0.3763 0.3278 0.3278 0.3301 0.2948 0.2948 0.2814 0.2353 0.2484 0.2484 0.2498 0.2498 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.44181078 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403053.42107038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04023105 PAW double counting = 61407.06672532 -59785.37505941 entropy T*S EENTRO = -0.00143122 eigenvalues EBANDS = -2392.30304032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93260301 eV energy without entropy = -415.93117180 energy(sigma->0) = -415.93212594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6603 total energy-change (2. order) :-0.6291324E-05 (-0.9749734E-06) number of electron 674.0000009 magnetization -0.0015493 augmentation part 200.1637373 magnetization 0.0017709 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.476286 electrons x Angstroem Tr[quadrupol] -14418.517356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006637 eV added-field ion interaction -15.373701 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.27195514 Ewald energy TEWEN = 353036.66859785 -Hartree energ DENC = -403054.14143597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04006393 PAW double counting = 61407.16258412 -59785.47085279 entropy T*S EENTRO = -0.00133148 eigenvalues EBANDS = -2414.41282342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93260931 eV energy without entropy = -415.93127783 energy(sigma->0) = -415.93216548 -------------------------------------------------------------------------------------------------------- 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 -73.6696 2 -73.6593 3 -73.6644 4 -73.6682 5 -73.6717 6 -73.6709 7 -73.6696 8 -73.6748 9 -73.6739 10 -73.6590 11 -73.6678 12 -73.6561 13 -73.6703 14 -73.6612 15 -73.6750 16 -73.6664 17 -74.1799 18 -74.1934 19 -74.1809 20 -74.1819 21 -74.1754 22 -74.1934 23 -74.1824 24 -74.2028 25 -74.1869 26 -74.1805 27 -74.1829 28 -74.1789 29 -74.1904 30 -74.1852 31 -74.1843 32 -74.1956 33 -74.2151 34 -74.1792 35 -74.2085 36 -74.1873 37 -74.1724 38 -74.1703 39 -74.1786 40 -74.1795 41 -74.1871 42 -74.1824 43 -74.1857 44 -74.1843 45 -74.1728 46 -74.1831 47 -74.2016 48 -74.1720 49 -73.7173 50 -73.6373 51 -73.6943 52 -73.6574 53 -73.7027 54 -73.6481 55 -73.6827 56 -73.6707 57 -73.6611 58 -73.6678 59 -73.6625 60 -73.6679 61 -73.6822 62 -73.6933 63 -73.6584 64 -73.6692 65 -39.0452 66 -39.6845 67 -39.3443 68 -39.7922 69 -75.9783 70 -76.0508 71 -77.0783 72 -77.6866 73 -95.3894 E-fermi : -0.0166 XC(G=0): -5.1550 alpha+bet : -5.4066 Fermi energy: -0.0166378952 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7702 1.00000 2 -21.4122 1.00000 3 -20.5124 1.00000 4 -20.1836 1.00000 5 -11.4204 1.00000 6 -9.6176 1.00000 7 -9.0221 1.00000 8 -8.4472 1.00000 9 -8.2520 1.00000 10 -7.7798 1.00000 11 -7.7789 1.00000 12 -7.7782 1.00000 13 -7.7741 1.00000 14 -7.7719 1.00000 15 -7.7692 1.00000 16 -7.5757 1.00000 17 -7.2949 1.00000 18 -7.1397 1.00000 19 -7.0923 1.00000 20 -6.8767 1.00000 21 -6.8463 1.00000 22 -6.8439 1.00000 23 -6.8410 1.00000 24 -6.7043 1.00000 25 -6.7030 1.00000 26 -6.7020 1.00000 27 -6.6949 1.00000 28 -6.6897 1.00000 29 -6.6838 1.00000 30 -6.6807 1.00000 31 -6.6806 1.00000 32 -6.6762 1.00000 33 -6.2434 1.00000 34 -6.2415 1.00000 35 -6.2398 1.00000 36 -5.9481 1.00000 37 -5.9474 1.00000 38 -5.9438 1.00000 39 -5.9413 1.00000 40 -5.9378 1.00000 41 -5.9349 1.00000 42 -5.9324 1.00000 43 -5.9305 1.00000 44 -5.9288 1.00000 45 -5.9281 1.00000 46 -5.9256 1.00000 47 -5.9251 1.00000 48 -5.9235 1.00000 49 -5.9188 1.00000 50 -5.9178 1.00000 51 -5.8410 1.00000 52 -5.8354 1.00000 53 -5.8324 1.00000 54 -5.7769 1.00000 55 -5.7735 1.00000 56 -5.7717 1.00000 57 -5.7702 1.00000 58 -5.7693 1.00000 59 -5.7654 1.00000 60 -5.5937 1.00000 61 -5.5906 1.00000 62 -5.5789 1.00000 63 -5.5768 1.00000 64 -5.5751 1.00000 65 -5.5702 1.00000 66 -5.4575 1.00000 67 -5.4541 1.00000 68 -5.4496 1.00000 69 -5.4479 1.00000 70 -5.4476 1.00000 71 -5.4440 1.00000 72 -5.1932 1.00000 73 -5.1112 1.00000 74 -5.1048 1.00000 75 -5.1024 1.00000 76 -5.1008 1.00000 77 -5.0990 1.00000 78 -5.0911 1.00000 79 -5.0192 1.00000 80 -5.0075 1.00000 81 -4.9859 1.00000 82 -4.9551 1.00000 83 -4.9479 1.00000 84 -4.9443 1.00000 85 -4.9363 1.00000 86 -4.9333 1.00000 87 -4.9221 1.00000 88 -4.9025 1.00000 89 -4.9013 1.00000 90 -4.8986 1.00000 91 -4.8953 1.00000 92 -4.8947 1.00000 93 -4.8922 1.00000 94 -4.7095 1.00000 95 -4.6048 1.00000 96 -4.5073 1.00000 97 -4.5020 1.00000 98 -4.4880 1.00000 99 -4.4855 1.00000 100 -4.4810 1.00000 101 -4.4708 1.00000 102 -4.4423 1.00000 103 -4.4370 1.00000 104 -4.4356 1.00000 105 -4.4319 1.00000 106 -4.4291 1.00000 107 -4.4275 1.00000 108 -4.4261 1.00000 109 -4.4237 1.00000 110 -4.4224 1.00000 111 -4.4203 1.00000 112 -4.4143 1.00000 113 -4.3830 1.00000 114 -4.3064 1.00000 115 -4.2977 1.00000 116 -4.2947 1.00000 117 -4.2928 1.00000 118 -4.2905 1.00000 119 -4.2863 1.00000 120 -4.1172 1.00000 121 -4.0396 1.00000 122 -4.0123 1.00000 123 -4.0087 1.00000 124 -4.0041 1.00000 125 -3.9970 1.00000 126 -3.9911 1.00000 127 -3.9868 1.00000 128 -3.9859 1.00000 129 -3.9205 1.00000 130 -3.9187 1.00000 131 -3.9151 1.00000 132 -3.9030 1.00000 133 -3.8743 1.00000 134 -3.8569 1.00000 135 -3.8496 1.00000 136 -3.8479 1.00000 137 -3.8465 1.00000 138 -3.8357 1.00000 139 -3.8325 1.00000 140 -3.7281 1.00000 141 -3.7044 1.00000 142 -3.7013 1.00000 143 -3.7000 1.00000 144 -3.6964 1.00000 145 -3.6855 1.00000 146 -3.6820 1.00000 147 -3.6803 1.00000 148 -3.6725 1.00000 149 -3.5701 1.00000 150 -3.5687 1.00000 151 -3.5408 1.00000 152 -3.4728 1.00000 153 -3.4708 1.00000 154 -3.4658 1.00000 155 -3.4632 1.00000 156 -3.4570 1.00000 157 -3.4445 1.00000 158 -3.3767 1.00000 159 -3.3746 1.00000 160 -3.3689 1.00000 161 -3.2599 1.00000 162 -3.2155 1.00000 163 -3.2143 1.00000 164 -3.2124 1.00000 165 -3.2072 1.00000 166 -3.2040 1.00000 167 -3.1911 1.00000 168 -3.1107 1.00000 169 -3.1087 1.00000 170 -3.1044 1.00000 171 -3.1022 1.00000 172 -3.0970 1.00000 173 -3.0939 1.00000 174 -3.0857 1.00000 175 -3.0536 1.00000 176 -3.0494 1.00000 177 -3.0425 1.00000 178 -3.0303 1.00000 179 -3.0251 1.00000 180 -3.0202 1.00000 181 -3.0166 1.00000 182 -3.0156 1.00000 183 -3.0137 1.00000 184 -3.0104 1.00000 185 -3.0069 1.00000 186 -3.0045 1.00000 187 -3.0040 1.00000 188 -3.0006 1.00000 189 -2.9997 1.00000 190 -2.9941 1.00000 191 -2.9925 1.00000 192 -2.9848 1.00000 193 -2.9844 1.00000 194 -2.9800 1.00000 195 -2.9541 1.00000 196 -2.8823 1.00000 197 -2.8790 1.00000 198 -2.8740 1.00000 199 -2.8714 1.00000 200 -2.8675 1.00000 201 -2.8573 1.00000 202 -2.8281 1.00000 203 -2.8184 1.00000 204 -2.8092 1.00000 205 -2.8033 1.00000 206 -2.7996 1.00000 207 -2.7958 1.00000 208 -2.7431 1.00000 209 -2.7248 1.00000 210 -2.7172 1.00000 211 -2.7143 1.00000 212 -2.6983 1.00000 213 -2.6920 1.00000 214 -2.6885 1.00000 215 -2.6842 1.00000 216 -2.6731 1.00000 217 -2.3970 1.00000 218 -2.3182 1.00000 219 -2.3128 1.00000 220 -2.3061 1.00000 221 -2.3027 1.00000 222 -2.2984 1.00000 223 -2.2959 1.00000 224 -2.2848 1.00000 225 -2.2502 1.00000 226 -2.2443 1.00000 227 -2.2425 1.00000 228 -2.2389 1.00000 229 -2.2351 1.00000 230 -2.2158 1.00000 231 -2.1849 1.00000 232 -2.1816 1.00000 233 -2.1748 1.00000 234 -2.1245 1.00000 235 -2.1123 1.00000 236 -2.0744 1.00000 237 -2.0412 1.00000 238 -2.0376 1.00000 239 -2.0362 1.00000 240 -2.0297 1.00000 241 -2.0272 1.00000 242 -2.0216 1.00000 243 -1.9553 1.00000 244 -1.9484 1.00000 245 -1.9464 1.00000 246 -1.9412 1.00000 247 -1.8665 1.00000 248 -1.8026 1.00000 249 -1.6694 1.00000 250 -1.6582 1.00000 251 -1.6474 1.00000 252 -1.6435 1.00000 253 -1.6423 1.00000 254 -1.6367 1.00000 255 -1.6011 1.00000 256 -1.5899 1.00000 257 -1.5709 1.00000 258 -1.5671 1.00000 259 -1.5629 1.00000 260 -1.5592 1.00000 261 -1.5581 1.00000 262 -1.5528 1.00000 263 -1.5326 1.00000 264 -1.5301 1.00000 265 -1.5275 1.00000 266 -1.5252 1.00000 267 -1.5188 1.00000 268 -1.5114 1.00000 269 -1.3634 1.00000 270 -1.3550 1.00000 271 -1.3506 1.00000 272 -1.3447 1.00000 273 -1.3416 1.00000 274 -1.3388 1.00000 275 -1.3061 1.00000 276 -1.2885 1.00000 277 -1.2854 1.00000 278 -1.2843 1.00000 279 -1.2678 1.00000 280 -1.2433 1.00000 281 -1.2361 1.00000 282 -1.2345 1.00000 283 -1.2296 1.00000 284 -1.2275 1.00000 285 -1.2041 1.00000 286 -1.1958 1.00000 287 -1.1267 1.00000 288 -1.0948 1.00000 289 -1.0824 1.00000 290 -1.0759 1.00000 291 -1.0738 1.00000 292 -1.0635 1.00000 293 -1.0615 1.00000 294 -1.0523 1.00000 295 -0.9604 1.00000 296 -0.9591 1.00000 297 -0.9565 1.00000 298 -0.7841 1.00000 299 -0.7772 1.00000 300 -0.7403 1.00000 301 -0.5574 1.00000 302 -0.5549 1.00000 303 -0.5508 1.00000 304 -0.5488 1.00000 305 -0.5453 1.00000 306 -0.5447 1.00000 307 -0.4852 1.00000 308 -0.4819 1.00000 309 -0.4040 1.00000 310 -0.3638 1.00000 311 -0.3528 1.00000 312 -0.3486 1.00000 313 -0.3470 1.00000 314 -0.3153 1.00000 315 -0.3084 1.00000 316 -0.2365 1.00000 317 -0.2128 1.00000 318 -0.2062 1.00000 319 -0.1483 1.00062 320 -0.1476 1.00067 321 -0.1458 1.00079 322 -0.0400 0.85114 323 -0.0325 0.75424 324 0.0134 0.07982 325 0.0140 0.07438 326 0.0183 0.04051 327 0.0219 0.01804 328 0.0228 0.01314 329 0.0246 0.00406 330 0.0290 -0.01338 331 0.0311 -0.01976 332 0.0319 -0.02188 333 0.0396 -0.03372 334 0.0411 -0.03462 335 0.0465 -0.03524 336 0.0846 -0.00737 337 0.0850 -0.00716 338 0.0871 -0.00624 339 0.1052 -0.00154 340 0.2282 -0.00000 341 0.2422 -0.00000 342 0.2455 -0.00000 343 0.2547 -0.00000 344 0.2618 -0.00000 345 0.2639 -0.00000 346 0.2659 -0.00000 347 0.2803 -0.00000 348 0.2821 -0.00000 349 0.2862 -0.00000 350 0.2875 -0.00000 351 0.2898 -0.00000 352 0.2924 -0.00000 353 0.3220 -0.00000 354 0.3641 -0.00000 355 0.5708 -0.00000 356 0.5716 -0.00000 357 0.5719 -0.00000 358 0.5969 -0.00000 359 0.5971 -0.00000 360 0.5981 -0.00000 361 0.6600 -0.00000 362 0.9275 -0.00000 363 0.9396 -0.00000 364 0.9639 -0.00000 365 2.0504 0.00000 366 2.0519 0.00000 367 2.0525 0.00000 368 2.0541 0.00000 369 2.0548 0.00000 370 2.0563 0.00000 371 2.3127 0.00000 372 2.3363 0.00000 373 2.3519 0.00000 374 2.3556 0.00000 375 2.3677 0.00000 376 2.3725 0.00000 377 2.3990 0.00000 378 2.4114 0.00000 379 2.4939 0.00000 380 2.5785 0.00000 381 2.5889 0.00000 382 2.5902 0.00000 383 2.5912 0.00000 384 2.6091 0.00000 385 2.6340 0.00000 386 2.7173 0.00000 387 2.7261 0.00000 388 2.7287 0.00000 389 3.0438 0.00000 390 3.0618 0.00000 391 3.0696 0.00000 392 3.0822 0.00000 393 3.6648 0.00000 394 3.6860 0.00000 395 3.6994 0.00000 396 3.7084 0.00000 397 3.7301 0.00000 398 3.7644 0.00000 399 4.4756 0.00000 400 4.5967 0.00000 401 4.6086 0.00000 402 4.6446 0.00000 403 4.6584 0.00000 404 4.6835 0.00000 405 4.7694 0.00000 406 5.2094 0.00000 407 5.4493 0.00000 408 5.4913 0.00000 409 5.5309 0.00000 410 5.5579 0.00000 411 5.5675 0.00000 412 5.5813 0.00000 413 5.5952 0.00000 414 5.6301 0.00000 415 5.7506 0.00000 416 5.8450 0.00000 417 5.9377 0.00000 418 6.0001 0.00000 419 6.0117 0.00000 420 6.0401 0.00000 421 6.0890 0.00000 422 6.1235 0.00000 423 6.1275 0.00000 424 6.1831 0.00000 425 6.2591 0.00000 426 6.3129 0.00000 427 6.5127 0.00000 428 6.5323 0.00000 429 6.5582 0.00000 430 6.5827 0.00000 431 6.5937 0.00000 432 6.6632 0.00000 433 6.7069 0.00000 434 6.7506 0.00000 435 6.7610 0.00000 436 6.9485 0.00000 437 7.0416 0.00000 438 7.1434 0.00000 439 7.1551 0.00000 440 7.2139 0.00000 441 7.2888 0.00000 442 7.3021 0.00000 443 7.3275 0.00000 444 7.3841 0.00000 445 7.4082 0.00000 446 7.4477 0.00000 447 7.4726 0.00000 448 7.5638 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.7701 1.00000 2 -21.4122 1.00000 3 -20.5123 1.00000 4 -20.1834 1.00000 5 -11.4203 1.00000 6 -9.3749 1.00000 7 -9.0222 1.00000 8 -8.6904 1.00000 9 -8.4466 1.00000 10 -8.0815 1.00000 11 -8.0796 1.00000 12 -8.0140 1.00000 13 -7.5796 1.00000 14 -7.3714 1.00000 15 -7.2939 1.00000 16 -7.1919 1.00000 17 -7.1903 1.00000 18 -7.0625 1.00000 19 -6.8988 1.00000 20 -6.8830 1.00000 21 -6.8628 1.00000 22 -6.8552 1.00000 23 -6.8468 1.00000 24 -6.8257 1.00000 25 -6.6753 1.00000 26 -6.6739 1.00000 27 -6.6194 1.00000 28 -6.5179 1.00000 29 -6.5169 1.00000 30 -6.4802 1.00000 31 -6.4517 1.00000 32 -6.4502 1.00000 33 -6.3496 1.00000 34 -6.3455 1.00000 35 -6.3149 1.00000 36 -6.2363 1.00000 37 -6.2341 1.00000 38 -6.2256 1.00000 39 -6.1284 1.00000 40 -6.1185 1.00000 41 -6.1155 1.00000 42 -6.0908 1.00000 43 -6.0878 1.00000 44 -5.9816 1.00000 45 -5.9768 1.00000 46 -5.9635 1.00000 47 -5.9243 1.00000 48 -5.8763 1.00000 49 -5.8723 1.00000 50 -5.8060 1.00000 51 -5.8041 1.00000 52 -5.7781 1.00000 53 -5.7775 1.00000 54 -5.7577 1.00000 55 -5.7520 1.00000 56 -5.7362 1.00000 57 -5.7281 1.00000 58 -5.7180 1.00000 59 -5.7173 1.00000 60 -5.7087 1.00000 61 -5.7037 1.00000 62 -5.6978 1.00000 63 -5.6935 1.00000 64 -5.6249 1.00000 65 -5.6166 1.00000 66 -5.5466 1.00000 67 -5.5437 1.00000 68 -5.4835 1.00000 69 -5.4562 1.00000 70 -5.4517 1.00000 71 -5.3770 1.00000 72 -5.3711 1.00000 73 -5.3583 1.00000 74 -5.3537 1.00000 75 -5.2891 1.00000 76 -5.2871 1.00000 77 -5.1788 1.00000 78 -5.1682 1.00000 79 -5.1441 1.00000 80 -5.0528 1.00000 81 -5.0453 1.00000 82 -4.9899 1.00000 83 -4.9842 1.00000 84 -4.9537 1.00000 85 -4.9351 1.00000 86 -4.9157 1.00000 87 -4.8479 1.00000 88 -4.8347 1.00000 89 -4.8180 1.00000 90 -4.8088 1.00000 91 -4.7847 1.00000 92 -4.7711 1.00000 93 -4.7598 1.00000 94 -4.7426 1.00000 95 -4.7199 1.00000 96 -4.6675 1.00000 97 -4.6446 1.00000 98 -4.6374 1.00000 99 -4.6045 1.00000 100 -4.5852 1.00000 101 -4.5598 1.00000 102 -4.5398 1.00000 103 -4.5364 1.00000 104 -4.5139 1.00000 105 -4.5077 1.00000 106 -4.4926 1.00000 107 -4.4639 1.00000 108 -4.4612 1.00000 109 -4.3889 1.00000 110 -4.3854 1.00000 111 -4.3618 1.00000 112 -4.3396 1.00000 113 -4.3187 1.00000 114 -4.3143 1.00000 115 -4.2699 1.00000 116 -4.2659 1.00000 117 -4.2336 1.00000 118 -4.1495 1.00000 119 -4.1304 1.00000 120 -4.1231 1.00000 121 -4.0931 1.00000 122 -4.0847 1.00000 123 -4.0565 1.00000 124 -4.0218 1.00000 125 -3.9856 1.00000 126 -3.9412 1.00000 127 -3.9271 1.00000 128 -3.9237 1.00000 129 -3.9119 1.00000 130 -3.8952 1.00000 131 -3.8693 1.00000 132 -3.8380 1.00000 133 -3.8214 1.00000 134 -3.8170 1.00000 135 -3.8096 1.00000 136 -3.8060 1.00000 137 -3.7650 1.00000 138 -3.7491 1.00000 139 -3.7440 1.00000 140 -3.7223 1.00000 141 -3.7108 1.00000 142 -3.6981 1.00000 143 -3.6906 1.00000 144 -3.6644 1.00000 145 -3.6423 1.00000 146 -3.6239 1.00000 147 -3.5467 1.00000 148 -3.5314 1.00000 149 -3.5226 1.00000 150 -3.5155 1.00000 151 -3.5054 1.00000 152 -3.4996 1.00000 153 -3.4930 1.00000 154 -3.4750 1.00000 155 -3.4413 1.00000 156 -3.4288 1.00000 157 -3.4151 1.00000 158 -3.3924 1.00000 159 -3.3860 1.00000 160 -3.3660 1.00000 161 -3.3579 1.00000 162 -3.3168 1.00000 163 -3.3134 1.00000 164 -3.3032 1.00000 165 -3.3008 1.00000 166 -3.2933 1.00000 167 -3.2840 1.00000 168 -3.2575 1.00000 169 -3.2443 1.00000 170 -3.2407 1.00000 171 -3.2178 1.00000 172 -3.1890 1.00000 173 -3.1812 1.00000 174 -3.1747 1.00000 175 -3.1611 1.00000 176 -3.1434 1.00000 177 -3.1416 1.00000 178 -3.1287 1.00000 179 -3.1147 1.00000 180 -3.1054 1.00000 181 -3.1003 1.00000 182 -3.0735 1.00000 183 -3.0495 1.00000 184 -3.0226 1.00000 185 -3.0131 1.00000 186 -2.9999 1.00000 187 -2.9857 1.00000 188 -2.9810 1.00000 189 -2.9730 1.00000 190 -2.9577 1.00000 191 -2.9534 1.00000 192 -2.9467 1.00000 193 -2.9410 1.00000 194 -2.9340 1.00000 195 -2.9141 1.00000 196 -2.9121 1.00000 197 -2.9081 1.00000 198 -2.9001 1.00000 199 -2.8405 1.00000 200 -2.8055 1.00000 201 -2.7614 1.00000 202 -2.7458 1.00000 203 -2.7106 1.00000 204 -2.6651 1.00000 205 -2.6485 1.00000 206 -2.6430 1.00000 207 -2.6359 1.00000 208 -2.6265 1.00000 209 -2.5838 1.00000 210 -2.5298 1.00000 211 -2.5265 1.00000 212 -2.5255 1.00000 213 -2.5157 1.00000 214 -2.4921 1.00000 215 -2.4144 1.00000 216 -2.3671 1.00000 217 -2.3542 1.00000 218 -2.3509 1.00000 219 -2.3359 1.00000 220 -2.3079 1.00000 221 -2.2628 1.00000 222 -2.1939 1.00000 223 -2.1903 1.00000 224 -2.1872 1.00000 225 -2.1854 1.00000 226 -2.1780 1.00000 227 -2.1759 1.00000 228 -2.1703 1.00000 229 -2.1534 1.00000 230 -2.1450 1.00000 231 -2.1346 1.00000 232 -2.1191 1.00000 233 -2.1061 1.00000 234 -2.0884 1.00000 235 -2.0729 1.00000 236 -2.0639 1.00000 237 -2.0379 1.00000 238 -1.9842 1.00000 239 -1.9769 1.00000 240 -1.9642 1.00000 241 -1.9580 1.00000 242 -1.9253 1.00000 243 -1.9128 1.00000 244 -1.8649 1.00000 245 -1.8335 1.00000 246 -1.8002 1.00000 247 -1.7744 1.00000 248 -1.7479 1.00000 249 -1.7328 1.00000 250 -1.7241 1.00000 251 -1.7071 1.00000 252 -1.6876 1.00000 253 -1.6196 1.00000 254 -1.6003 1.00000 255 -1.5922 1.00000 256 -1.5590 1.00000 257 -1.5200 1.00000 258 -1.5163 1.00000 259 -1.4260 1.00000 260 -1.4135 1.00000 261 -1.4047 1.00000 262 -1.3886 1.00000 263 -1.3799 1.00000 264 -1.3696 1.00000 265 -1.3605 1.00000 266 -1.3214 1.00000 267 -1.3081 1.00000 268 -1.2442 1.00000 269 -1.2218 1.00000 270 -1.2057 1.00000 271 -1.2011 1.00000 272 -1.1911 1.00000 273 -1.1854 1.00000 274 -1.1521 1.00000 275 -1.1323 1.00000 276 -1.1242 1.00000 277 -1.1209 1.00000 278 -1.1150 1.00000 279 -1.1106 1.00000 280 -1.0981 1.00000 281 -1.0792 1.00000 282 -1.0731 1.00000 283 -1.0436 1.00000 284 -1.0291 1.00000 285 -1.0181 1.00000 286 -0.9880 1.00000 287 -0.9829 1.00000 288 -0.9619 1.00000 289 -0.9458 1.00000 290 -0.9152 1.00000 291 -0.9068 1.00000 292 -0.8639 1.00000 293 -0.8497 1.00000 294 -0.8488 1.00000 295 -0.8441 1.00000 296 -0.8364 1.00000 297 -0.8001 1.00000 298 -0.6892 1.00000 299 -0.6839 1.00000 300 -0.6406 1.00000 301 -0.6323 1.00000 302 -0.6233 1.00000 303 -0.6201 1.00000 304 -0.5865 1.00000 305 -0.5743 1.00000 306 -0.5561 1.00000 307 -0.5174 1.00000 308 -0.5077 1.00000 309 -0.4903 1.00000 310 -0.4625 1.00000 311 -0.4455 1.00000 312 -0.4402 1.00000 313 -0.4295 1.00000 314 -0.3921 1.00000 315 -0.3812 1.00000 316 -0.3769 1.00000 317 -0.3359 1.00000 318 -0.3286 1.00000 319 -0.3219 1.00000 320 -0.3034 1.00000 321 -0.2661 1.00000 322 -0.2590 1.00000 323 -0.2278 1.00000 324 -0.2229 1.00000 325 -0.2061 1.00000 326 -0.2003 1.00000 327 -0.1933 1.00000 328 -0.1836 1.00001 329 -0.1793 1.00002 330 -0.1493 1.00057 331 -0.1448 1.00087 332 -0.1362 1.00186 333 -0.1316 1.00272 334 -0.1286 1.00343 335 -0.1180 1.00732 336 -0.1067 1.01435 337 -0.0263 0.66047 338 -0.0076 0.34997 339 -0.0048 0.30618 340 -0.0004 0.24124 341 0.0486 -0.03458 342 0.0527 -0.03223 343 0.0611 -0.02513 344 0.0674 -0.01937 345 0.0698 -0.01735 346 0.0727 -0.01495 347 0.0992 -0.00252 348 0.1013 -0.00212 349 0.1073 -0.00128 350 0.2198 -0.00000 351 0.2608 -0.00000 352 0.2622 -0.00000 353 0.2884 -0.00000 354 0.2901 -0.00000 355 0.3180 -0.00000 356 0.3210 -0.00000 357 0.3334 -0.00000 358 0.5305 -0.00000 359 0.6403 -0.00000 360 0.6602 -0.00000 361 0.6633 -0.00000 362 0.7592 -0.00000 363 0.7948 -0.00000 364 0.8415 -0.00000 365 0.8536 -0.00000 366 0.9120 -0.00000 367 1.4740 0.00000 368 1.5986 0.00000 369 1.6050 0.00000 370 1.6906 0.00000 371 1.7651 0.00000 372 1.8656 0.00000 373 1.9123 0.00000 374 1.9690 0.00000 375 1.9720 0.00000 376 2.0725 0.00000 377 2.1252 0.00000 378 2.2972 0.00000 379 2.3059 0.00000 380 2.4792 0.00000 381 2.4904 0.00000 382 2.9365 0.00000 383 2.9532 0.00000 384 2.9846 0.00000 385 2.9983 0.00000 386 3.0489 0.00000 387 3.2120 0.00000 388 3.2569 0.00000 389 3.5150 0.00000 390 3.5178 0.00000 391 3.5468 0.00000 392 3.5654 0.00000 393 3.9594 0.00000 394 4.0006 0.00000 395 4.1492 0.00000 396 4.1730 0.00000 397 4.2277 0.00000 398 4.2921 0.00000 399 4.3100 0.00000 400 4.4383 0.00000 401 4.4588 0.00000 402 4.6640 0.00000 403 5.0276 0.00000 404 5.2423 0.00000 405 5.2479 0.00000 406 5.3580 0.00000 407 5.4175 0.00000 408 5.4414 0.00000 409 5.5488 0.00000 410 5.5616 0.00000 411 5.6083 0.00000 412 5.6373 0.00000 413 5.6938 0.00000 414 5.7513 0.00000 415 5.7741 0.00000 416 5.8720 0.00000 417 5.9131 0.00000 418 5.9465 0.00000 419 5.9923 0.00000 420 6.0576 0.00000 421 6.1267 0.00000 422 6.1630 0.00000 423 6.1798 0.00000 424 6.1831 0.00000 425 6.1973 0.00000 426 6.2476 0.00000 427 6.2573 0.00000 428 6.2764 0.00000 429 6.3364 0.00000 430 6.3658 0.00000 431 6.4464 0.00000 432 6.6418 0.00000 433 6.6827 0.00000 434 6.7450 0.00000 435 6.8117 0.00000 436 6.8420 0.00000 437 6.8848 0.00000 438 6.9268 0.00000 439 6.9602 0.00000 440 6.9810 0.00000 441 7.0167 0.00000 442 7.0519 0.00000 443 7.0623 0.00000 444 7.0949 0.00000 445 7.1276 0.00000 446 7.1449 0.00000 447 7.2305 0.00000 448 7.2880 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.7701 1.00000 2 -21.4122 1.00000 3 -20.5123 1.00000 4 -20.1835 1.00000 5 -11.4203 1.00000 6 -9.3749 1.00000 7 -9.0221 1.00000 8 -8.6905 1.00000 9 -8.4464 1.00000 10 -8.0812 1.00000 11 -8.0801 1.00000 12 -8.0137 1.00000 13 -7.5785 1.00000 14 -7.3737 1.00000 15 -7.2935 1.00000 16 -7.1920 1.00000 17 -7.1900 1.00000 18 -7.0628 1.00000 19 -6.8974 1.00000 20 -6.8858 1.00000 21 -6.8634 1.00000 22 -6.8561 1.00000 23 -6.8437 1.00000 24 -6.8245 1.00000 25 -6.6750 1.00000 26 -6.6738 1.00000 27 -6.6194 1.00000 28 -6.5180 1.00000 29 -6.5168 1.00000 30 -6.4803 1.00000 31 -6.4517 1.00000 32 -6.4504 1.00000 33 -6.3491 1.00000 34 -6.3458 1.00000 35 -6.3147 1.00000 36 -6.2358 1.00000 37 -6.2342 1.00000 38 -6.2258 1.00000 39 -6.1301 1.00000 40 -6.1169 1.00000 41 -6.1157 1.00000 42 -6.0901 1.00000 43 -6.0877 1.00000 44 -5.9813 1.00000 45 -5.9772 1.00000 46 -5.9639 1.00000 47 -5.9261 1.00000 48 -5.8754 1.00000 49 -5.8735 1.00000 50 -5.8072 1.00000 51 -5.8051 1.00000 52 -5.7785 1.00000 53 -5.7769 1.00000 54 -5.7561 1.00000 55 -5.7526 1.00000 56 -5.7383 1.00000 57 -5.7305 1.00000 58 -5.7185 1.00000 59 -5.7153 1.00000 60 -5.7092 1.00000 61 -5.7027 1.00000 62 -5.6980 1.00000 63 -5.6935 1.00000 64 -5.6224 1.00000 65 -5.6164 1.00000 66 -5.5460 1.00000 67 -5.5443 1.00000 68 -5.4832 1.00000 69 -5.4531 1.00000 70 -5.4505 1.00000 71 -5.3745 1.00000 72 -5.3704 1.00000 73 -5.3586 1.00000 74 -5.3536 1.00000 75 -5.2890 1.00000 76 -5.2868 1.00000 77 -5.1864 1.00000 78 -5.1684 1.00000 79 -5.1397 1.00000 80 -5.0596 1.00000 81 -5.0469 1.00000 82 -4.9890 1.00000 83 -4.9829 1.00000 84 -4.9499 1.00000 85 -4.9369 1.00000 86 -4.9210 1.00000 87 -4.8479 1.00000 88 -4.8387 1.00000 89 -4.8222 1.00000 90 -4.8104 1.00000 91 -4.7806 1.00000 92 -4.7669 1.00000 93 -4.7620 1.00000 94 -4.7407 1.00000 95 -4.7204 1.00000 96 -4.6683 1.00000 97 -4.6455 1.00000 98 -4.6312 1.00000 99 -4.6025 1.00000 100 -4.5847 1.00000 101 -4.5604 1.00000 102 -4.5388 1.00000 103 -4.5351 1.00000 104 -4.5130 1.00000 105 -4.5043 1.00000 106 -4.4978 1.00000 107 -4.4657 1.00000 108 -4.4593 1.00000 109 -4.3870 1.00000 110 -4.3848 1.00000 111 -4.3527 1.00000 112 -4.3481 1.00000 113 -4.3232 1.00000 114 -4.3153 1.00000 115 -4.2680 1.00000 116 -4.2661 1.00000 117 -4.2345 1.00000 118 -4.1461 1.00000 119 -4.1310 1.00000 120 -4.1271 1.00000 121 -4.0962 1.00000 122 -4.0853 1.00000 123 -4.0480 1.00000 124 -4.0222 1.00000 125 -3.9909 1.00000 126 -3.9407 1.00000 127 -3.9309 1.00000 128 -3.9264 1.00000 129 -3.9079 1.00000 130 -3.8892 1.00000 131 -3.8721 1.00000 132 -3.8321 1.00000 133 -3.8228 1.00000 134 -3.8165 1.00000 135 -3.8134 1.00000 136 -3.8013 1.00000 137 -3.7743 1.00000 138 -3.7515 1.00000 139 -3.7423 1.00000 140 -3.7264 1.00000 141 -3.7101 1.00000 142 -3.6965 1.00000 143 -3.6921 1.00000 144 -3.6633 1.00000 145 -3.6396 1.00000 146 -3.6164 1.00000 147 -3.5543 1.00000 148 -3.5279 1.00000 149 -3.5212 1.00000 150 -3.5168 1.00000 151 -3.5100 1.00000 152 -3.5003 1.00000 153 -3.4911 1.00000 154 -3.4720 1.00000 155 -3.4297 1.00000 156 -3.4254 1.00000 157 -3.4139 1.00000 158 -3.3877 1.00000 159 -3.3869 1.00000 160 -3.3623 1.00000 161 -3.3555 1.00000 162 -3.3212 1.00000 163 -3.3138 1.00000 164 -3.3042 1.00000 165 -3.2985 1.00000 166 -3.2938 1.00000 167 -3.2793 1.00000 168 -3.2595 1.00000 169 -3.2473 1.00000 170 -3.2433 1.00000 171 -3.2101 1.00000 172 -3.1872 1.00000 173 -3.1804 1.00000 174 -3.1732 1.00000 175 -3.1520 1.00000 176 -3.1417 1.00000 177 -3.1362 1.00000 178 -3.1252 1.00000 179 -3.1186 1.00000 180 -3.1041 1.00000 181 -3.1004 1.00000 182 -3.0774 1.00000 183 -3.0415 1.00000 184 -3.0253 1.00000 185 -3.0182 1.00000 186 -3.0020 1.00000 187 -2.9867 1.00000 188 -2.9830 1.00000 189 -2.9665 1.00000 190 -2.9594 1.00000 191 -2.9505 1.00000 192 -2.9468 1.00000 193 -2.9400 1.00000 194 -2.9387 1.00000 195 -2.9209 1.00000 196 -2.9109 1.00000 197 -2.9060 1.00000 198 -2.8923 1.00000 199 -2.8440 1.00000 200 -2.8377 1.00000 201 -2.7505 1.00000 202 -2.7367 1.00000 203 -2.7267 1.00000 204 -2.6721 1.00000 205 -2.6538 1.00000 206 -2.6475 1.00000 207 -2.6354 1.00000 208 -2.6278 1.00000 209 -2.5863 1.00000 210 -2.5489 1.00000 211 -2.5293 1.00000 212 -2.5251 1.00000 213 -2.5167 1.00000 214 -2.4719 1.00000 215 -2.3943 1.00000 216 -2.3641 1.00000 217 -2.3520 1.00000 218 -2.3465 1.00000 219 -2.3441 1.00000 220 -2.3198 1.00000 221 -2.2859 1.00000 222 -2.1945 1.00000 223 -2.1907 1.00000 224 -2.1874 1.00000 225 -2.1841 1.00000 226 -2.1783 1.00000 227 -2.1741 1.00000 228 -2.1720 1.00000 229 -2.1650 1.00000 230 -2.1460 1.00000 231 -2.1342 1.00000 232 -2.1201 1.00000 233 -2.1051 1.00000 234 -2.0797 1.00000 235 -2.0744 1.00000 236 -2.0515 1.00000 237 -2.0430 1.00000 238 -1.9809 1.00000 239 -1.9772 1.00000 240 -1.9688 1.00000 241 -1.9630 1.00000 242 -1.9223 1.00000 243 -1.9086 1.00000 244 -1.8476 1.00000 245 -1.8149 1.00000 246 -1.7991 1.00000 247 -1.7697 1.00000 248 -1.7589 1.00000 249 -1.7373 1.00000 250 -1.7136 1.00000 251 -1.7051 1.00000 252 -1.6934 1.00000 253 -1.6201 1.00000 254 -1.6107 1.00000 255 -1.5883 1.00000 256 -1.5794 1.00000 257 -1.5190 1.00000 258 -1.5146 1.00000 259 -1.4262 1.00000 260 -1.4166 1.00000 261 -1.4095 1.00000 262 -1.3889 1.00000 263 -1.3760 1.00000 264 -1.3701 1.00000 265 -1.3528 1.00000 266 -1.3213 1.00000 267 -1.3055 1.00000 268 -1.2370 1.00000 269 -1.2242 1.00000 270 -1.2024 1.00000 271 -1.1990 1.00000 272 -1.1873 1.00000 273 -1.1827 1.00000 274 -1.1504 1.00000 275 -1.1470 1.00000 276 -1.1253 1.00000 277 -1.1190 1.00000 278 -1.1164 1.00000 279 -1.1083 1.00000 280 -1.1036 1.00000 281 -1.0785 1.00000 282 -1.0732 1.00000 283 -1.0454 1.00000 284 -1.0430 1.00000 285 -1.0134 1.00000 286 -0.9913 1.00000 287 -0.9864 1.00000 288 -0.9566 1.00000 289 -0.9479 1.00000 290 -0.9137 1.00000 291 -0.9069 1.00000 292 -0.8651 1.00000 293 -0.8514 1.00000 294 -0.8486 1.00000 295 -0.8403 1.00000 296 -0.8328 1.00000 297 -0.8145 1.00000 298 -0.6915 1.00000 299 -0.6829 1.00000 300 -0.6445 1.00000 301 -0.6343 1.00000 302 -0.6249 1.00000 303 -0.6105 1.00000 304 -0.5781 1.00000 305 -0.5746 1.00000 306 -0.5562 1.00000 307 -0.5190 1.00000 308 -0.5083 1.00000 309 -0.4917 1.00000 310 -0.4515 1.00000 311 -0.4461 1.00000 312 -0.4350 1.00000 313 -0.4277 1.00000 314 -0.3931 1.00000 315 -0.3791 1.00000 316 -0.3750 1.00000 317 -0.3387 1.00000 318 -0.3257 1.00000 319 -0.3224 1.00000 320 -0.3041 1.00000 321 -0.2649 1.00000 322 -0.2580 1.00000 323 -0.2303 1.00000 324 -0.2255 1.00000 325 -0.2028 1.00000 326 -0.2014 1.00000 327 -0.1933 1.00000 328 -0.1823 1.00001 329 -0.1775 1.00003 330 -0.1506 1.00050 331 -0.1433 1.00100 332 -0.1376 1.00165 333 -0.1339 1.00225 334 -0.1204 1.00620 335 -0.1143 1.00929 336 -0.1067 1.01436 337 -0.0267 0.66714 338 -0.0090 0.37309 339 -0.0038 0.29052 340 0.0006 0.22641 341 0.0483 -0.03471 342 0.0518 -0.03288 343 0.0599 -0.02629 344 0.0647 -0.02181 345 0.0673 -0.01948 346 0.0766 -0.01204 347 0.0989 -0.00258 348 0.1011 -0.00216 349 0.1069 -0.00132 350 0.2305 -0.00000 351 0.2447 -0.00000 352 0.2627 -0.00000 353 0.2908 -0.00000 354 0.2936 -0.00000 355 0.3188 -0.00000 356 0.3253 -0.00000 357 0.3339 -0.00000 358 0.5262 -0.00000 359 0.6404 -0.00000 360 0.6605 -0.00000 361 0.6635 -0.00000 362 0.7720 -0.00000 363 0.7888 -0.00000 364 0.8447 -0.00000 365 0.8572 -0.00000 366 0.9081 -0.00000 367 1.4740 0.00000 368 1.5984 0.00000 369 1.6017 0.00000 370 1.6868 0.00000 371 1.7650 0.00000 372 1.8772 0.00000 373 1.9024 0.00000 374 1.9689 0.00000 375 1.9698 0.00000 376 2.0832 0.00000 377 2.1272 0.00000 378 2.2937 0.00000 379 2.3026 0.00000 380 2.4750 0.00000 381 2.4856 0.00000 382 2.9403 0.00000 383 2.9474 0.00000 384 2.9774 0.00000 385 3.0057 0.00000 386 3.0470 0.00000 387 3.2055 0.00000 388 3.2589 0.00000 389 3.5151 0.00000 390 3.5174 0.00000 391 3.5357 0.00000 392 3.5684 0.00000 393 3.9716 0.00000 394 3.9891 0.00000 395 4.1494 0.00000 396 4.1670 0.00000 397 4.2323 0.00000 398 4.2913 0.00000 399 4.3069 0.00000 400 4.4474 0.00000 401 4.4573 0.00000 402 4.6833 0.00000 403 5.1562 0.00000 404 5.2439 0.00000 405 5.2494 0.00000 406 5.2756 0.00000 407 5.3902 0.00000 408 5.4175 0.00000 409 5.4616 0.00000 410 5.5511 0.00000 411 5.6022 0.00000 412 5.6509 0.00000 413 5.6731 0.00000 414 5.7142 0.00000 415 5.7926 0.00000 416 5.8807 0.00000 417 5.9273 0.00000 418 5.9477 0.00000 419 5.9969 0.00000 420 6.1227 0.00000 421 6.1382 0.00000 422 6.1569 0.00000 423 6.1802 0.00000 424 6.1866 0.00000 425 6.1948 0.00000 426 6.2427 0.00000 427 6.2674 0.00000 428 6.3003 0.00000 429 6.3265 0.00000 430 6.3889 0.00000 431 6.4579 0.00000 432 6.5964 0.00000 433 6.6693 0.00000 434 6.7644 0.00000 435 6.8278 0.00000 436 6.8520 0.00000 437 6.8991 0.00000 438 6.9154 0.00000 439 6.9477 0.00000 440 6.9747 0.00000 441 6.9986 0.00000 442 7.0300 0.00000 443 7.0729 0.00000 444 7.1033 0.00000 445 7.1226 0.00000 446 7.1833 0.00000 447 7.2412 0.00000 448 7.3108 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.7701 1.00000 2 -21.4122 1.00000 3 -20.5123 1.00000 4 -20.1835 1.00000 5 -11.4203 1.00000 6 -9.3751 1.00000 7 -9.0222 1.00000 8 -8.6911 1.00000 9 -8.4455 1.00000 10 -8.0813 1.00000 11 -8.0801 1.00000 12 -8.0136 1.00000 13 -7.5797 1.00000 14 -7.3707 1.00000 15 -7.2942 1.00000 16 -7.1907 1.00000 17 -7.1897 1.00000 18 -7.0655 1.00000 19 -6.8998 1.00000 20 -6.8695 1.00000 21 -6.8627 1.00000 22 -6.8526 1.00000 23 -6.8481 1.00000 24 -6.8427 1.00000 25 -6.6751 1.00000 26 -6.6734 1.00000 27 -6.6191 1.00000 28 -6.5185 1.00000 29 -6.5168 1.00000 30 -6.4783 1.00000 31 -6.4501 1.00000 32 -6.4496 1.00000 33 -6.3489 1.00000 34 -6.3476 1.00000 35 -6.3151 1.00000 36 -6.2367 1.00000 37 -6.2355 1.00000 38 -6.2267 1.00000 39 -6.1265 1.00000 40 -6.1198 1.00000 41 -6.1160 1.00000 42 -6.0906 1.00000 43 -6.0871 1.00000 44 -5.9810 1.00000 45 -5.9795 1.00000 46 -5.9623 1.00000 47 -5.9221 1.00000 48 -5.8787 1.00000 49 -5.8702 1.00000 50 -5.8027 1.00000 51 -5.8024 1.00000 52 -5.7785 1.00000 53 -5.7750 1.00000 54 -5.7589 1.00000 55 -5.7538 1.00000 56 -5.7343 1.00000 57 -5.7282 1.00000 58 -5.7168 1.00000 59 -5.7130 1.00000 60 -5.7091 1.00000 61 -5.7026 1.00000 62 -5.6983 1.00000 63 -5.6960 1.00000 64 -5.6227 1.00000 65 -5.6197 1.00000 66 -5.5470 1.00000 67 -5.5441 1.00000 68 -5.4845 1.00000 69 -5.4559 1.00000 70 -5.4483 1.00000 71 -5.3767 1.00000 72 -5.3672 1.00000 73 -5.3611 1.00000 74 -5.3550 1.00000 75 -5.2903 1.00000 76 -5.2874 1.00000 77 -5.1787 1.00000 78 -5.1674 1.00000 79 -5.1556 1.00000 80 -5.0579 1.00000 81 -5.0331 1.00000 82 -4.9945 1.00000 83 -4.9869 1.00000 84 -4.9498 1.00000 85 -4.9334 1.00000 86 -4.9122 1.00000 87 -4.8566 1.00000 88 -4.8375 1.00000 89 -4.8216 1.00000 90 -4.8165 1.00000 91 -4.7814 1.00000 92 -4.7733 1.00000 93 -4.7499 1.00000 94 -4.7399 1.00000 95 -4.7084 1.00000 96 -4.6873 1.00000 97 -4.6484 1.00000 98 -4.6314 1.00000 99 -4.6056 1.00000 100 -4.5810 1.00000 101 -4.5608 1.00000 102 -4.5371 1.00000 103 -4.5353 1.00000 104 -4.5140 1.00000 105 -4.5059 1.00000 106 -4.4862 1.00000 107 -4.4663 1.00000 108 -4.4561 1.00000 109 -4.3892 1.00000 110 -4.3811 1.00000 111 -4.3567 1.00000 112 -4.3525 1.00000 113 -4.3221 1.00000 114 -4.3064 1.00000 115 -4.2706 1.00000 116 -4.2651 1.00000 117 -4.2363 1.00000 118 -4.1540 1.00000 119 -4.1335 1.00000 120 -4.1301 1.00000 121 -4.0910 1.00000 122 -4.0855 1.00000 123 -4.0478 1.00000 124 -4.0152 1.00000 125 -3.9944 1.00000 126 -3.9415 1.00000 127 -3.9307 1.00000 128 -3.9218 1.00000 129 -3.9131 1.00000 130 -3.8878 1.00000 131 -3.8699 1.00000 132 -3.8295 1.00000 133 -3.8254 1.00000 134 -3.8163 1.00000 135 -3.8062 1.00000 136 -3.7957 1.00000 137 -3.7708 1.00000 138 -3.7518 1.00000 139 -3.7443 1.00000 140 -3.7326 1.00000 141 -3.7150 1.00000 142 -3.6997 1.00000 143 -3.6921 1.00000 144 -3.6671 1.00000 145 -3.6465 1.00000 146 -3.6114 1.00000 147 -3.5504 1.00000 148 -3.5287 1.00000 149 -3.5173 1.00000 150 -3.5152 1.00000 151 -3.5116 1.00000 152 -3.4996 1.00000 153 -3.4875 1.00000 154 -3.4724 1.00000 155 -3.4307 1.00000 156 -3.4285 1.00000 157 -3.4123 1.00000 158 -3.3947 1.00000 159 -3.3913 1.00000 160 -3.3637 1.00000 161 -3.3594 1.00000 162 -3.3232 1.00000 163 -3.3159 1.00000 164 -3.3074 1.00000 165 -3.3043 1.00000 166 -3.2960 1.00000 167 -3.2867 1.00000 168 -3.2682 1.00000 169 -3.2604 1.00000 170 -3.2432 1.00000 171 -3.2007 1.00000 172 -3.1858 1.00000 173 -3.1757 1.00000 174 -3.1661 1.00000 175 -3.1611 1.00000 176 -3.1474 1.00000 177 -3.1387 1.00000 178 -3.1292 1.00000 179 -3.1130 1.00000 180 -3.1080 1.00000 181 -3.0986 1.00000 182 -3.0722 1.00000 183 -3.0423 1.00000 184 -3.0268 1.00000 185 -3.0209 1.00000 186 -2.9999 1.00000 187 -2.9883 1.00000 188 -2.9850 1.00000 189 -2.9684 1.00000 190 -2.9546 1.00000 191 -2.9465 1.00000 192 -2.9459 1.00000 193 -2.9307 1.00000 194 -2.9249 1.00000 195 -2.9213 1.00000 196 -2.9103 1.00000 197 -2.9059 1.00000 198 -2.8873 1.00000 199 -2.8408 1.00000 200 -2.8149 1.00000 201 -2.7566 1.00000 202 -2.7417 1.00000 203 -2.7219 1.00000 204 -2.6586 1.00000 205 -2.6534 1.00000 206 -2.6497 1.00000 207 -2.6364 1.00000 208 -2.6274 1.00000 209 -2.5851 1.00000 210 -2.5417 1.00000 211 -2.5341 1.00000 212 -2.5283 1.00000 213 -2.5181 1.00000 214 -2.4768 1.00000 215 -2.4168 1.00000 216 -2.3627 1.00000 217 -2.3567 1.00000 218 -2.3516 1.00000 219 -2.3476 1.00000 220 -2.3104 1.00000 221 -2.2828 1.00000 222 -2.1948 1.00000 223 -2.1922 1.00000 224 -2.1875 1.00000 225 -2.1843 1.00000 226 -2.1780 1.00000 227 -2.1727 1.00000 228 -2.1659 1.00000 229 -2.1656 1.00000 230 -2.1525 1.00000 231 -2.1242 1.00000 232 -2.1181 1.00000 233 -2.1089 1.00000 234 -2.0783 1.00000 235 -2.0725 1.00000 236 -2.0529 1.00000 237 -2.0427 1.00000 238 -1.9872 1.00000 239 -1.9793 1.00000 240 -1.9606 1.00000 241 -1.9446 1.00000 242 -1.9230 1.00000 243 -1.9042 1.00000 244 -1.8759 1.00000 245 -1.8118 1.00000 246 -1.7997 1.00000 247 -1.7643 1.00000 248 -1.7589 1.00000 249 -1.7304 1.00000 250 -1.7155 1.00000 251 -1.7086 1.00000 252 -1.6990 1.00000 253 -1.6192 1.00000 254 -1.6104 1.00000 255 -1.5823 1.00000 256 -1.5793 1.00000 257 -1.5176 1.00000 258 -1.5138 1.00000 259 -1.4304 1.00000 260 -1.4165 1.00000 261 -1.4129 1.00000 262 -1.3861 1.00000 263 -1.3833 1.00000 264 -1.3684 1.00000 265 -1.3559 1.00000 266 -1.3225 1.00000 267 -1.2949 1.00000 268 -1.2363 1.00000 269 -1.2165 1.00000 270 -1.2072 1.00000 271 -1.2009 1.00000 272 -1.1951 1.00000 273 -1.1856 1.00000 274 -1.1470 1.00000 275 -1.1449 1.00000 276 -1.1272 1.00000 277 -1.1178 1.00000 278 -1.1150 1.00000 279 -1.1023 1.00000 280 -1.0993 1.00000 281 -1.0757 1.00000 282 -1.0729 1.00000 283 -1.0478 1.00000 284 -1.0396 1.00000 285 -1.0097 1.00000 286 -0.9983 1.00000 287 -0.9824 1.00000 288 -0.9649 1.00000 289 -0.9485 1.00000 290 -0.9117 1.00000 291 -0.9099 1.00000 292 -0.8603 1.00000 293 -0.8509 1.00000 294 -0.8479 1.00000 295 -0.8429 1.00000 296 -0.8308 1.00000 297 -0.8112 1.00000 298 -0.6853 1.00000 299 -0.6773 1.00000 300 -0.6667 1.00000 301 -0.6351 1.00000 302 -0.6273 1.00000 303 -0.6165 1.00000 304 -0.5772 1.00000 305 -0.5730 1.00000 306 -0.5570 1.00000 307 -0.5201 1.00000 308 -0.5079 1.00000 309 -0.4872 1.00000 310 -0.4536 1.00000 311 -0.4455 1.00000 312 -0.4413 1.00000 313 -0.4236 1.00000 314 -0.3926 1.00000 315 -0.3805 1.00000 316 -0.3798 1.00000 317 -0.3363 1.00000 318 -0.3265 1.00000 319 -0.3239 1.00000 320 -0.3042 1.00000 321 -0.2690 1.00000 322 -0.2546 1.00000 323 -0.2263 1.00000 324 -0.2225 1.00000 325 -0.2081 1.00000 326 -0.2019 1.00000 327 -0.1916 1.00000 328 -0.1881 1.00001 329 -0.1800 1.00002 330 -0.1491 1.00058 331 -0.1413 1.00119 332 -0.1366 1.00180 333 -0.1328 1.00246 334 -0.1275 1.00373 335 -0.1083 1.01317 336 -0.1062 1.01480 337 -0.0223 0.59465 338 -0.0073 0.34499 339 -0.0002 0.23821 340 0.0040 0.18161 341 0.0527 -0.03228 342 0.0574 -0.02847 343 0.0650 -0.02160 344 0.0673 -0.01948 345 0.0698 -0.01732 346 0.0714 -0.01598 347 0.1001 -0.00235 348 0.1013 -0.00213 349 0.1077 -0.00123 350 0.2435 -0.00000 351 0.2508 -0.00000 352 0.2627 -0.00000 353 0.2817 -0.00000 354 0.2835 -0.00000 355 0.3171 -0.00000 356 0.3210 -0.00000 357 0.3340 -0.00000 358 0.5212 -0.00000 359 0.6455 -0.00000 360 0.6614 -0.00000 361 0.6619 -0.00000 362 0.7732 -0.00000 363 0.7833 -0.00000 364 0.8479 -0.00000 365 0.8487 -0.00000 366 0.9052 -0.00000 367 1.4718 0.00000 368 1.5997 0.00000 369 1.6066 0.00000 370 1.6771 0.00000 371 1.7732 0.00000 372 1.8774 0.00000 373 1.8994 0.00000 374 1.9681 0.00000 375 1.9705 0.00000 376 2.0841 0.00000 377 2.1337 0.00000 378 2.2926 0.00000 379 2.2984 0.00000 380 2.4774 0.00000 381 2.4825 0.00000 382 2.9410 0.00000 383 2.9628 0.00000 384 2.9844 0.00000 385 2.9944 0.00000 386 3.0383 0.00000 387 3.1948 0.00000 388 3.2739 0.00000 389 3.5158 0.00000 390 3.5189 0.00000 391 3.5368 0.00000 392 3.5678 0.00000 393 3.9745 0.00000 394 3.9905 0.00000 395 4.1337 0.00000 396 4.1711 0.00000 397 4.2203 0.00000 398 4.2839 0.00000 399 4.2991 0.00000 400 4.4467 0.00000 401 4.4606 0.00000 402 4.6859 0.00000 403 5.0810 0.00000 404 5.2380 0.00000 405 5.2499 0.00000 406 5.3474 0.00000 407 5.4017 0.00000 408 5.4522 0.00000 409 5.4637 0.00000 410 5.5674 0.00000 411 5.5964 0.00000 412 5.6301 0.00000 413 5.6732 0.00000 414 5.7580 0.00000 415 5.7997 0.00000 416 5.8618 0.00000 417 5.9221 0.00000 418 5.9470 0.00000 419 6.0243 0.00000 420 6.0785 0.00000 421 6.1399 0.00000 422 6.1588 0.00000 423 6.1744 0.00000 424 6.1832 0.00000 425 6.1936 0.00000 426 6.2294 0.00000 427 6.2630 0.00000 428 6.2734 0.00000 429 6.3283 0.00000 430 6.3610 0.00000 431 6.4270 0.00000 432 6.6315 0.00000 433 6.7055 0.00000 434 6.7597 0.00000 435 6.8004 0.00000 436 6.8682 0.00000 437 6.8886 0.00000 438 6.9194 0.00000 439 6.9615 0.00000 440 6.9673 0.00000 441 6.9829 0.00000 442 7.0362 0.00000 443 7.0611 0.00000 444 7.1177 0.00000 445 7.1502 0.00000 446 7.1865 0.00000 447 7.2644 0.00000 448 7.2939 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.7701 1.00000 2 -21.4122 1.00000 3 -20.5124 1.00000 4 -20.1835 1.00000 5 -11.4204 1.00000 6 -9.0402 1.00000 7 -8.9107 1.00000 8 -8.9029 1.00000 9 -8.8904 1.00000 10 -8.4455 1.00000 11 -7.6214 1.00000 12 -7.5689 1.00000 13 -7.5625 1.00000 14 -7.5238 1.00000 15 -7.2940 1.00000 16 -7.2102 1.00000 17 -7.2074 1.00000 18 -7.2057 1.00000 19 -6.8658 1.00000 20 -6.7461 1.00000 21 -6.7397 1.00000 22 -6.7369 1.00000 23 -6.7290 1.00000 24 -6.7266 1.00000 25 -6.7241 1.00000 26 -6.4647 1.00000 27 -6.4557 1.00000 28 -6.4467 1.00000 29 -6.4366 1.00000 30 -6.4357 1.00000 31 -6.4302 1.00000 32 -6.3768 1.00000 33 -6.3748 1.00000 34 -6.3712 1.00000 35 -6.3677 1.00000 36 -6.3664 1.00000 37 -6.3639 1.00000 38 -6.2355 1.00000 39 -6.2323 1.00000 40 -6.2256 1.00000 41 -6.2224 1.00000 42 -6.2176 1.00000 43 -6.2139 1.00000 44 -6.1744 1.00000 45 -6.1695 1.00000 46 -6.1654 1.00000 47 -5.9293 1.00000 48 -5.9277 1.00000 49 -5.9257 1.00000 50 -5.9227 1.00000 51 -5.9218 1.00000 52 -5.9203 1.00000 53 -5.8071 1.00000 54 -5.7999 1.00000 55 -5.7942 1.00000 56 -5.7410 1.00000 57 -5.7347 1.00000 58 -5.7311 1.00000 59 -5.7285 1.00000 60 -5.7248 1.00000 61 -5.7205 1.00000 62 -5.4483 1.00000 63 -5.4467 1.00000 64 -5.4400 1.00000 65 -5.4336 1.00000 66 -5.4279 1.00000 67 -5.4254 1.00000 68 -5.4225 1.00000 69 -5.4197 1.00000 70 -5.4112 1.00000 71 -5.3934 1.00000 72 -5.3844 1.00000 73 -5.3826 1.00000 74 -5.3015 1.00000 75 -5.2921 1.00000 76 -5.2861 1.00000 77 -5.2793 1.00000 78 -5.2770 1.00000 79 -5.2754 1.00000 80 -5.1993 1.00000 81 -5.1668 1.00000 82 -5.1553 1.00000 83 -5.0906 1.00000 84 -4.9564 1.00000 85 -4.9440 1.00000 86 -4.9377 1.00000 87 -4.8629 1.00000 88 -4.8155 1.00000 89 -4.8127 1.00000 90 -4.8084 1.00000 91 -4.8034 1.00000 92 -4.8000 1.00000 93 -4.7906 1.00000 94 -4.7814 1.00000 95 -4.7760 1.00000 96 -4.7732 1.00000 97 -4.7688 1.00000 98 -4.6666 1.00000 99 -4.6610 1.00000 100 -4.6598 1.00000 101 -4.6457 1.00000 102 -4.5871 1.00000 103 -4.5511 1.00000 104 -4.4765 1.00000 105 -4.4703 1.00000 106 -4.4586 1.00000 107 -4.4558 1.00000 108 -4.4504 1.00000 109 -4.4449 1.00000 110 -4.4250 1.00000 111 -4.3161 1.00000 112 -4.3142 1.00000 113 -4.3092 1.00000 114 -4.2115 1.00000 115 -4.1991 1.00000 116 -4.1902 1.00000 117 -4.1259 1.00000 118 -4.0985 1.00000 119 -4.0938 1.00000 120 -4.0884 1.00000 121 -4.0815 1.00000 122 -4.0762 1.00000 123 -4.0702 1.00000 124 -4.0680 1.00000 125 -4.0641 1.00000 126 -4.0611 1.00000 127 -4.0593 1.00000 128 -4.0535 1.00000 129 -3.9702 1.00000 130 -3.8258 1.00000 131 -3.7896 1.00000 132 -3.7829 1.00000 133 -3.7786 1.00000 134 -3.7586 1.00000 135 -3.7544 1.00000 136 -3.7503 1.00000 137 -3.7455 1.00000 138 -3.7053 1.00000 139 -3.6968 1.00000 140 -3.6861 1.00000 141 -3.6277 1.00000 142 -3.6185 1.00000 143 -3.6161 1.00000 144 -3.6081 1.00000 145 -3.6033 1.00000 146 -3.5935 1.00000 147 -3.5690 1.00000 148 -3.5315 1.00000 149 -3.5176 1.00000 150 -3.5051 1.00000 151 -3.5043 1.00000 152 -3.5004 1.00000 153 -3.4971 1.00000 154 -3.4868 1.00000 155 -3.4693 1.00000 156 -3.4551 1.00000 157 -3.4489 1.00000 158 -3.4389 1.00000 159 -3.4266 1.00000 160 -3.4163 1.00000 161 -3.4033 1.00000 162 -3.3834 1.00000 163 -3.3758 1.00000 164 -3.3529 1.00000 165 -3.3323 1.00000 166 -3.3033 1.00000 167 -3.2972 1.00000 168 -3.2721 1.00000 169 -3.2298 1.00000 170 -3.2258 1.00000 171 -3.2208 1.00000 172 -3.2191 1.00000 173 -3.2112 1.00000 174 -3.2056 1.00000 175 -3.2030 1.00000 176 -3.2014 1.00000 177 -3.1894 1.00000 178 -3.1716 1.00000 179 -3.1625 1.00000 180 -3.1566 1.00000 181 -3.1349 1.00000 182 -3.1261 1.00000 183 -3.1146 1.00000 184 -3.0853 1.00000 185 -3.0770 1.00000 186 -3.0694 1.00000 187 -3.0597 1.00000 188 -3.0401 1.00000 189 -3.0334 1.00000 190 -3.0088 1.00000 191 -2.9723 1.00000 192 -2.9464 1.00000 193 -2.8980 1.00000 194 -2.8970 1.00000 195 -2.8912 1.00000 196 -2.8856 1.00000 197 -2.8536 1.00000 198 -2.7875 1.00000 199 -2.7812 1.00000 200 -2.7760 1.00000 201 -2.7685 1.00000 202 -2.7633 1.00000 203 -2.7360 1.00000 204 -2.7102 1.00000 205 -2.7023 1.00000 206 -2.6243 1.00000 207 -2.6215 1.00000 208 -2.5947 1.00000 209 -2.5880 1.00000 210 -2.5027 1.00000 211 -2.4828 1.00000 212 -2.4693 1.00000 213 -2.3933 1.00000 214 -2.2262 1.00000 215 -2.2228 1.00000 216 -2.2106 1.00000 217 -2.1453 1.00000 218 -2.1380 1.00000 219 -2.1338 1.00000 220 -2.1319 1.00000 221 -2.1288 1.00000 222 -2.1241 1.00000 223 -2.0986 1.00000 224 -2.0930 1.00000 225 -2.0894 1.00000 226 -2.0514 1.00000 227 -2.0427 1.00000 228 -2.0298 1.00000 229 -2.0219 1.00000 230 -1.9935 1.00000 231 -1.9873 1.00000 232 -1.9813 1.00000 233 -1.9768 1.00000 234 -1.9741 1.00000 235 -1.9705 1.00000 236 -1.9504 1.00000 237 -1.9351 1.00000 238 -1.9328 1.00000 239 -1.8712 1.00000 240 -1.8638 1.00000 241 -1.8563 1.00000 242 -1.8499 1.00000 243 -1.8396 1.00000 244 -1.8380 1.00000 245 -1.8278 1.00000 246 -1.7927 1.00000 247 -1.7408 1.00000 248 -1.7192 1.00000 249 -1.7139 1.00000 250 -1.7109 1.00000 251 -1.7048 1.00000 252 -1.6892 1.00000 253 -1.6824 1.00000 254 -1.6799 1.00000 255 -1.6674 1.00000 256 -1.6568 1.00000 257 -1.6244 1.00000 258 -1.6181 1.00000 259 -1.6140 1.00000 260 -1.5911 1.00000 261 -1.5724 1.00000 262 -1.3925 1.00000 263 -1.3642 1.00000 264 -1.3023 1.00000 265 -1.2752 1.00000 266 -1.2634 1.00000 267 -1.2545 1.00000 268 -1.2158 1.00000 269 -1.2111 1.00000 270 -1.2063 1.00000 271 -1.2033 1.00000 272 -1.1883 1.00000 273 -1.1830 1.00000 274 -1.1061 1.00000 275 -1.0963 1.00000 276 -1.0829 1.00000 277 -1.0061 1.00000 278 -0.9977 1.00000 279 -0.9957 1.00000 280 -0.9931 1.00000 281 -0.9904 1.00000 282 -0.9859 1.00000 283 -0.9764 1.00000 284 -0.9577 1.00000 285 -0.9325 1.00000 286 -0.8749 1.00000 287 -0.8616 1.00000 288 -0.8428 1.00000 289 -0.8389 1.00000 290 -0.8369 1.00000 291 -0.8335 1.00000 292 -0.8273 1.00000 293 -0.8231 1.00000 294 -0.8199 1.00000 295 -0.8148 1.00000 296 -0.8039 1.00000 297 -0.7956 1.00000 298 -0.7918 1.00000 299 -0.7844 1.00000 300 -0.7803 1.00000 301 -0.7327 1.00000 302 -0.6993 1.00000 303 -0.6666 1.00000 304 -0.6182 1.00000 305 -0.5420 1.00000 306 -0.5382 1.00000 307 -0.5336 1.00000 308 -0.5280 1.00000 309 -0.5212 1.00000 310 -0.5143 1.00000 311 -0.4267 1.00000 312 -0.4229 1.00000 313 -0.4189 1.00000 314 -0.3517 1.00000 315 -0.3481 1.00000 316 -0.3457 1.00000 317 -0.3440 1.00000 318 -0.3313 1.00000 319 -0.3253 1.00000 320 -0.3138 1.00000 321 -0.3108 1.00000 322 -0.2984 1.00000 323 -0.2581 1.00000 324 -0.2473 1.00000 325 -0.2435 1.00000 326 -0.2416 1.00000 327 -0.2388 1.00000 328 -0.2318 1.00000 329 -0.2024 1.00000 330 -0.1971 1.00000 331 -0.1938 1.00000 332 -0.1876 1.00001 333 -0.1839 1.00001 334 -0.1828 1.00001 335 -0.1782 1.00002 336 -0.1769 1.00003 337 -0.1703 1.00006 338 -0.1652 1.00011 339 -0.1539 1.00036 340 -0.1459 1.00079 341 -0.1420 1.00112 342 -0.1230 1.00519 343 -0.0799 1.03522 344 0.0940 -0.00380 345 0.0988 -0.00260 346 0.0999 -0.00238 347 0.1032 -0.00182 348 0.1081 -0.00118 349 0.1109 -0.00092 350 0.1208 -0.00036 351 0.1483 -0.00002 352 0.1530 -0.00001 353 0.1576 -0.00000 354 0.4347 -0.00000 355 0.4375 -0.00000 356 0.4467 -0.00000 357 0.4495 -0.00000 358 0.4524 -0.00000 359 0.4562 -0.00000 360 0.6654 -0.00000 361 0.6699 -0.00000 362 0.6754 -0.00000 363 0.6789 -0.00000 364 0.6827 -0.00000 365 0.6847 -0.00000 366 0.7838 -0.00000 367 0.8196 -0.00000 368 0.8244 -0.00000 369 1.2052 -0.00000 370 1.2187 -0.00000 371 1.3048 -0.00000 372 1.6912 0.00000 373 1.7123 0.00000 374 1.7191 0.00000 375 1.7268 0.00000 376 1.7666 0.00000 377 1.7956 0.00000 378 2.7295 0.00000 379 2.7468 0.00000 380 2.7961 0.00000 381 2.8712 0.00000 382 2.9094 0.00000 383 2.9496 0.00000 384 3.1227 0.00000 385 3.2858 0.00000 386 3.2896 0.00000 387 3.2964 0.00000 388 3.7569 0.00000 389 3.7662 0.00000 390 3.7721 0.00000 391 3.9364 0.00000 392 3.9863 0.00000 393 3.9999 0.00000 394 4.0062 0.00000 395 4.0322 0.00000 396 4.0724 0.00000 397 4.2246 0.00000 398 4.2348 0.00000 399 4.2564 0.00000 400 4.6331 0.00000 401 4.6377 0.00000 402 4.6537 0.00000 403 4.8517 0.00000 404 4.8887 0.00000 405 4.9336 0.00000 406 4.9401 0.00000 407 4.9574 0.00000 408 5.1188 0.00000 409 5.3758 0.00000 410 5.4544 0.00000 411 5.5359 0.00000 412 5.5845 0.00000 413 5.6859 0.00000 414 5.7389 0.00000 415 5.7946 0.00000 416 5.9709 0.00000 417 6.0477 0.00000 418 6.0607 0.00000 419 6.0868 0.00000 420 6.1127 0.00000 421 6.1348 0.00000 422 6.1635 0.00000 423 6.1813 0.00000 424 6.2209 0.00000 425 6.2515 0.00000 426 6.3663 0.00000 427 6.3951 0.00000 428 6.5306 0.00000 429 6.5492 0.00000 430 6.5935 0.00000 431 6.6129 0.00000 432 6.6388 0.00000 433 6.6444 0.00000 434 6.6630 0.00000 435 6.7134 0.00000 436 6.7871 0.00000 437 6.8280 0.00000 438 6.8466 0.00000 439 7.0323 0.00000 440 7.0490 0.00000 441 7.1076 0.00000 442 7.1456 0.00000 443 7.1876 0.00000 444 7.2090 0.00000 445 7.2349 0.00000 446 7.3756 0.00000 447 7.4796 0.00000 448 7.5245 0.00000 Fermi energy: -0.0166378952 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7697 1.00000 2 -21.4117 1.00000 3 -20.5125 1.00000 4 -20.1835 1.00000 5 -11.4193 1.00000 6 -9.6175 1.00000 7 -9.0220 1.00000 8 -8.4471 1.00000 9 -8.2519 1.00000 10 -7.7797 1.00000 11 -7.7789 1.00000 12 -7.7781 1.00000 13 -7.7740 1.00000 14 -7.7718 1.00000 15 -7.7691 1.00000 16 -7.5754 1.00000 17 -7.2933 1.00000 18 -7.1396 1.00000 19 -7.0923 1.00000 20 -6.8764 1.00000 21 -6.8463 1.00000 22 -6.8439 1.00000 23 -6.8409 1.00000 24 -6.7043 1.00000 25 -6.7029 1.00000 26 -6.7020 1.00000 27 -6.6949 1.00000 28 -6.6896 1.00000 29 -6.6838 1.00000 30 -6.6807 1.00000 31 -6.6805 1.00000 32 -6.6761 1.00000 33 -6.2435 1.00000 34 -6.2415 1.00000 35 -6.2398 1.00000 36 -5.9481 1.00000 37 -5.9474 1.00000 38 -5.9438 1.00000 39 -5.9413 1.00000 40 -5.9378 1.00000 41 -5.9349 1.00000 42 -5.9324 1.00000 43 -5.9305 1.00000 44 -5.9288 1.00000 45 -5.9281 1.00000 46 -5.9256 1.00000 47 -5.9251 1.00000 48 -5.9235 1.00000 49 -5.9188 1.00000 50 -5.9178 1.00000 51 -5.8410 1.00000 52 -5.8354 1.00000 53 -5.8324 1.00000 54 -5.7769 1.00000 55 -5.7735 1.00000 56 -5.7717 1.00000 57 -5.7702 1.00000 58 -5.7693 1.00000 59 -5.7654 1.00000 60 -5.5937 1.00000 61 -5.5906 1.00000 62 -5.5789 1.00000 63 -5.5768 1.00000 64 -5.5751 1.00000 65 -5.5702 1.00000 66 -5.4575 1.00000 67 -5.4540 1.00000 68 -5.4496 1.00000 69 -5.4479 1.00000 70 -5.4476 1.00000 71 -5.4440 1.00000 72 -5.1932 1.00000 73 -5.1112 1.00000 74 -5.1049 1.00000 75 -5.1024 1.00000 76 -5.1009 1.00000 77 -5.0991 1.00000 78 -5.0911 1.00000 79 -5.0192 1.00000 80 -5.0075 1.00000 81 -4.9859 1.00000 82 -4.9552 1.00000 83 -4.9479 1.00000 84 -4.9444 1.00000 85 -4.9363 1.00000 86 -4.9333 1.00000 87 -4.9221 1.00000 88 -4.9025 1.00000 89 -4.9013 1.00000 90 -4.8986 1.00000 91 -4.8953 1.00000 92 -4.8948 1.00000 93 -4.8922 1.00000 94 -4.7094 1.00000 95 -4.6036 1.00000 96 -4.5073 1.00000 97 -4.5020 1.00000 98 -4.4881 1.00000 99 -4.4855 1.00000 100 -4.4811 1.00000 101 -4.4709 1.00000 102 -4.4423 1.00000 103 -4.4370 1.00000 104 -4.4356 1.00000 105 -4.4319 1.00000 106 -4.4291 1.00000 107 -4.4275 1.00000 108 -4.4261 1.00000 109 -4.4237 1.00000 110 -4.4224 1.00000 111 -4.4203 1.00000 112 -4.4143 1.00000 113 -4.3830 1.00000 114 -4.3065 1.00000 115 -4.2977 1.00000 116 -4.2947 1.00000 117 -4.2928 1.00000 118 -4.2905 1.00000 119 -4.2863 1.00000 120 -4.1172 1.00000 121 -4.0396 1.00000 122 -4.0123 1.00000 123 -4.0087 1.00000 124 -4.0041 1.00000 125 -3.9970 1.00000 126 -3.9911 1.00000 127 -3.9868 1.00000 128 -3.9859 1.00000 129 -3.9205 1.00000 130 -3.9187 1.00000 131 -3.9151 1.00000 132 -3.9030 1.00000 133 -3.8743 1.00000 134 -3.8569 1.00000 135 -3.8496 1.00000 136 -3.8479 1.00000 137 -3.8465 1.00000 138 -3.8357 1.00000 139 -3.8326 1.00000 140 -3.7281 1.00000 141 -3.7044 1.00000 142 -3.7013 1.00000 143 -3.7000 1.00000 144 -3.6964 1.00000 145 -3.6855 1.00000 146 -3.6821 1.00000 147 -3.6804 1.00000 148 -3.6725 1.00000 149 -3.5702 1.00000 150 -3.5688 1.00000 151 -3.5408 1.00000 152 -3.4728 1.00000 153 -3.4708 1.00000 154 -3.4659 1.00000 155 -3.4633 1.00000 156 -3.4570 1.00000 157 -3.4445 1.00000 158 -3.3767 1.00000 159 -3.3746 1.00000 160 -3.3690 1.00000 161 -3.2598 1.00000 162 -3.2155 1.00000 163 -3.2143 1.00000 164 -3.2124 1.00000 165 -3.2072 1.00000 166 -3.2040 1.00000 167 -3.1911 1.00000 168 -3.1108 1.00000 169 -3.1087 1.00000 170 -3.1045 1.00000 171 -3.1023 1.00000 172 -3.0970 1.00000 173 -3.0939 1.00000 174 -3.0857 1.00000 175 -3.0536 1.00000 176 -3.0494 1.00000 177 -3.0425 1.00000 178 -3.0304 1.00000 179 -3.0251 1.00000 180 -3.0203 1.00000 181 -3.0167 1.00000 182 -3.0156 1.00000 183 -3.0137 1.00000 184 -3.0104 1.00000 185 -3.0069 1.00000 186 -3.0046 1.00000 187 -3.0040 1.00000 188 -3.0006 1.00000 189 -2.9997 1.00000 190 -2.9942 1.00000 191 -2.9925 1.00000 192 -2.9848 1.00000 193 -2.9845 1.00000 194 -2.9800 1.00000 195 -2.9541 1.00000 196 -2.8823 1.00000 197 -2.8790 1.00000 198 -2.8740 1.00000 199 -2.8714 1.00000 200 -2.8675 1.00000 201 -2.8573 1.00000 202 -2.8281 1.00000 203 -2.8184 1.00000 204 -2.8092 1.00000 205 -2.8033 1.00000 206 -2.7996 1.00000 207 -2.7958 1.00000 208 -2.7431 1.00000 209 -2.7247 1.00000 210 -2.7172 1.00000 211 -2.7143 1.00000 212 -2.6983 1.00000 213 -2.6920 1.00000 214 -2.6885 1.00000 215 -2.6842 1.00000 216 -2.6731 1.00000 217 -2.3970 1.00000 218 -2.3182 1.00000 219 -2.3128 1.00000 220 -2.3062 1.00000 221 -2.3027 1.00000 222 -2.2985 1.00000 223 -2.2960 1.00000 224 -2.2847 1.00000 225 -2.2502 1.00000 226 -2.2443 1.00000 227 -2.2425 1.00000 228 -2.2389 1.00000 229 -2.2352 1.00000 230 -2.2158 1.00000 231 -2.1849 1.00000 232 -2.1817 1.00000 233 -2.1748 1.00000 234 -2.1245 1.00000 235 -2.1123 1.00000 236 -2.0744 1.00000 237 -2.0413 1.00000 238 -2.0377 1.00000 239 -2.0363 1.00000 240 -2.0298 1.00000 241 -2.0273 1.00000 242 -2.0217 1.00000 243 -1.9553 1.00000 244 -1.9485 1.00000 245 -1.9465 1.00000 246 -1.9412 1.00000 247 -1.8665 1.00000 248 -1.8026 1.00000 249 -1.6695 1.00000 250 -1.6583 1.00000 251 -1.6474 1.00000 252 -1.6436 1.00000 253 -1.6424 1.00000 254 -1.6368 1.00000 255 -1.6011 1.00000 256 -1.5900 1.00000 257 -1.5710 1.00000 258 -1.5671 1.00000 259 -1.5629 1.00000 260 -1.5592 1.00000 261 -1.5581 1.00000 262 -1.5528 1.00000 263 -1.5326 1.00000 264 -1.5301 1.00000 265 -1.5275 1.00000 266 -1.5252 1.00000 267 -1.5188 1.00000 268 -1.5115 1.00000 269 -1.3635 1.00000 270 -1.3551 1.00000 271 -1.3506 1.00000 272 -1.3448 1.00000 273 -1.3417 1.00000 274 -1.3389 1.00000 275 -1.3061 1.00000 276 -1.2885 1.00000 277 -1.2854 1.00000 278 -1.2843 1.00000 279 -1.2678 1.00000 280 -1.2433 1.00000 281 -1.2361 1.00000 282 -1.2346 1.00000 283 -1.2296 1.00000 284 -1.2276 1.00000 285 -1.2041 1.00000 286 -1.1958 1.00000 287 -1.1267 1.00000 288 -1.0948 1.00000 289 -1.0825 1.00000 290 -1.0760 1.00000 291 -1.0739 1.00000 292 -1.0636 1.00000 293 -1.0615 1.00000 294 -1.0524 1.00000 295 -0.9604 1.00000 296 -0.9591 1.00000 297 -0.9565 1.00000 298 -0.7842 1.00000 299 -0.7773 1.00000 300 -0.7403 1.00000 301 -0.5574 1.00000 302 -0.5550 1.00000 303 -0.5509 1.00000 304 -0.5488 1.00000 305 -0.5454 1.00000 306 -0.5448 1.00000 307 -0.4852 1.00000 308 -0.4820 1.00000 309 -0.4040 1.00000 310 -0.3638 1.00000 311 -0.3528 1.00000 312 -0.3487 1.00000 313 -0.3470 1.00000 314 -0.3153 1.00000 315 -0.3084 1.00000 316 -0.2365 1.00000 317 -0.2128 1.00000 318 -0.2063 1.00000 319 -0.1484 1.00062 320 -0.1477 1.00066 321 -0.1459 1.00079 322 -0.0400 0.85191 323 -0.0326 0.75522 324 0.0133 0.08039 325 0.0139 0.07492 326 0.0183 0.04086 327 0.0218 0.01839 328 0.0227 0.01349 329 0.0245 0.00439 330 0.0289 -0.01318 331 0.0310 -0.01959 332 0.0319 -0.02171 333 0.0396 -0.03368 334 0.0410 -0.03458 335 0.0465 -0.03525 336 0.0845 -0.00743 337 0.0849 -0.00722 338 0.0869 -0.00630 339 0.1076 -0.00124 340 0.2282 -0.00000 341 0.2422 -0.00000 342 0.2455 -0.00000 343 0.2546 -0.00000 344 0.2617 -0.00000 345 0.2638 -0.00000 346 0.2658 -0.00000 347 0.2802 -0.00000 348 0.2820 -0.00000 349 0.2861 -0.00000 350 0.2874 -0.00000 351 0.2897 -0.00000 352 0.2923 -0.00000 353 0.3220 -0.00000 354 0.3641 -0.00000 355 0.5708 -0.00000 356 0.5715 -0.00000 357 0.5718 -0.00000 358 0.5968 -0.00000 359 0.5971 -0.00000 360 0.5980 -0.00000 361 0.6600 -0.00000 362 0.9276 -0.00000 363 0.9397 -0.00000 364 0.9639 -0.00000 365 2.0504 0.00000 366 2.0519 0.00000 367 2.0524 0.00000 368 2.0540 0.00000 369 2.0547 0.00000 370 2.0563 0.00000 371 2.3127 0.00000 372 2.3363 0.00000 373 2.3518 0.00000 374 2.3556 0.00000 375 2.3677 0.00000 376 2.3725 0.00000 377 2.3990 0.00000 378 2.4114 0.00000 379 2.4939 0.00000 380 2.5785 0.00000 381 2.5889 0.00000 382 2.5902 0.00000 383 2.5912 0.00000 384 2.6091 0.00000 385 2.6340 0.00000 386 2.7173 0.00000 387 2.7261 0.00000 388 2.7287 0.00000 389 3.0441 0.00000 390 3.0618 0.00000 391 3.0696 0.00000 392 3.0823 0.00000 393 3.6648 0.00000 394 3.6860 0.00000 395 3.6994 0.00000 396 3.7084 0.00000 397 3.7301 0.00000 398 3.7644 0.00000 399 4.4680 0.00000 400 4.5927 0.00000 401 4.6080 0.00000 402 4.6431 0.00000 403 4.6571 0.00000 404 4.6824 0.00000 405 4.7684 0.00000 406 5.1664 0.00000 407 5.4427 0.00000 408 5.4897 0.00000 409 5.5086 0.00000 410 5.5392 0.00000 411 5.5581 0.00000 412 5.5679 0.00000 413 5.5945 0.00000 414 5.6262 0.00000 415 5.7206 0.00000 416 5.8262 0.00000 417 5.9320 0.00000 418 5.9866 0.00000 419 6.0111 0.00000 420 6.0200 0.00000 421 6.0885 0.00000 422 6.1221 0.00000 423 6.1252 0.00000 424 6.1651 0.00000 425 6.2316 0.00000 426 6.2806 0.00000 427 6.4899 0.00000 428 6.5211 0.00000 429 6.5284 0.00000 430 6.5723 0.00000 431 6.5907 0.00000 432 6.6489 0.00000 433 6.6632 0.00000 434 6.7053 0.00000 435 6.7169 0.00000 436 6.8654 0.00000 437 6.9949 0.00000 438 7.1110 0.00000 439 7.1435 0.00000 440 7.1897 0.00000 441 7.2278 0.00000 442 7.2633 0.00000 443 7.3290 0.00000 444 7.3662 0.00000 445 7.3985 0.00000 446 7.4376 0.00000 447 7.4774 0.00000 448 8.7265 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.7696 1.00000 2 -21.4117 1.00000 3 -20.5123 1.00000 4 -20.1834 1.00000 5 -11.4193 1.00000 6 -9.3748 1.00000 7 -9.0222 1.00000 8 -8.6903 1.00000 9 -8.4466 1.00000 10 -8.0814 1.00000 11 -8.0795 1.00000 12 -8.0139 1.00000 13 -7.5793 1.00000 14 -7.3713 1.00000 15 -7.2923 1.00000 16 -7.1919 1.00000 17 -7.1902 1.00000 18 -7.0625 1.00000 19 -6.8988 1.00000 20 -6.8828 1.00000 21 -6.8627 1.00000 22 -6.8552 1.00000 23 -6.8467 1.00000 24 -6.8255 1.00000 25 -6.6753 1.00000 26 -6.6739 1.00000 27 -6.6194 1.00000 28 -6.5178 1.00000 29 -6.5168 1.00000 30 -6.4802 1.00000 31 -6.4517 1.00000 32 -6.4502 1.00000 33 -6.3496 1.00000 34 -6.3455 1.00000 35 -6.3149 1.00000 36 -6.2363 1.00000 37 -6.2341 1.00000 38 -6.2256 1.00000 39 -6.1285 1.00000 40 -6.1185 1.00000 41 -6.1156 1.00000 42 -6.0908 1.00000 43 -6.0878 1.00000 44 -5.9815 1.00000 45 -5.9768 1.00000 46 -5.9635 1.00000 47 -5.9243 1.00000 48 -5.8763 1.00000 49 -5.8723 1.00000 50 -5.8060 1.00000 51 -5.8041 1.00000 52 -5.7781 1.00000 53 -5.7775 1.00000 54 -5.7577 1.00000 55 -5.7520 1.00000 56 -5.7362 1.00000 57 -5.7281 1.00000 58 -5.7181 1.00000 59 -5.7173 1.00000 60 -5.7087 1.00000 61 -5.7037 1.00000 62 -5.6978 1.00000 63 -5.6935 1.00000 64 -5.6249 1.00000 65 -5.6166 1.00000 66 -5.5465 1.00000 67 -5.5437 1.00000 68 -5.4836 1.00000 69 -5.4562 1.00000 70 -5.4517 1.00000 71 -5.3770 1.00000 72 -5.3711 1.00000 73 -5.3583 1.00000 74 -5.3537 1.00000 75 -5.2891 1.00000 76 -5.2871 1.00000 77 -5.1788 1.00000 78 -5.1683 1.00000 79 -5.1441 1.00000 80 -5.0528 1.00000 81 -5.0453 1.00000 82 -4.9899 1.00000 83 -4.9842 1.00000 84 -4.9537 1.00000 85 -4.9351 1.00000 86 -4.9157 1.00000 87 -4.8479 1.00000 88 -4.8347 1.00000 89 -4.8180 1.00000 90 -4.8088 1.00000 91 -4.7848 1.00000 92 -4.7712 1.00000 93 -4.7598 1.00000 94 -4.7426 1.00000 95 -4.7199 1.00000 96 -4.6675 1.00000 97 -4.6446 1.00000 98 -4.6372 1.00000 99 -4.6039 1.00000 100 -4.5852 1.00000 101 -4.5596 1.00000 102 -4.5398 1.00000 103 -4.5364 1.00000 104 -4.5139 1.00000 105 -4.5077 1.00000 106 -4.4926 1.00000 107 -4.4639 1.00000 108 -4.4612 1.00000 109 -4.3889 1.00000 110 -4.3854 1.00000 111 -4.3618 1.00000 112 -4.3396 1.00000 113 -4.3187 1.00000 114 -4.3143 1.00000 115 -4.2699 1.00000 116 -4.2659 1.00000 117 -4.2337 1.00000 118 -4.1495 1.00000 119 -4.1305 1.00000 120 -4.1231 1.00000 121 -4.0931 1.00000 122 -4.0847 1.00000 123 -4.0565 1.00000 124 -4.0218 1.00000 125 -3.9856 1.00000 126 -3.9412 1.00000 127 -3.9271 1.00000 128 -3.9237 1.00000 129 -3.9119 1.00000 130 -3.8952 1.00000 131 -3.8693 1.00000 132 -3.8380 1.00000 133 -3.8214 1.00000 134 -3.8171 1.00000 135 -3.8096 1.00000 136 -3.8061 1.00000 137 -3.7651 1.00000 138 -3.7492 1.00000 139 -3.7440 1.00000 140 -3.7223 1.00000 141 -3.7108 1.00000 142 -3.6981 1.00000 143 -3.6906 1.00000 144 -3.6644 1.00000 145 -3.6424 1.00000 146 -3.6239 1.00000 147 -3.5467 1.00000 148 -3.5314 1.00000 149 -3.5226 1.00000 150 -3.5155 1.00000 151 -3.5054 1.00000 152 -3.4997 1.00000 153 -3.4930 1.00000 154 -3.4750 1.00000 155 -3.4413 1.00000 156 -3.4289 1.00000 157 -3.4151 1.00000 158 -3.3924 1.00000 159 -3.3860 1.00000 160 -3.3661 1.00000 161 -3.3579 1.00000 162 -3.3169 1.00000 163 -3.3134 1.00000 164 -3.3033 1.00000 165 -3.3008 1.00000 166 -3.2933 1.00000 167 -3.2840 1.00000 168 -3.2575 1.00000 169 -3.2443 1.00000 170 -3.2407 1.00000 171 -3.2178 1.00000 172 -3.1890 1.00000 173 -3.1812 1.00000 174 -3.1748 1.00000 175 -3.1611 1.00000 176 -3.1434 1.00000 177 -3.1417 1.00000 178 -3.1287 1.00000 179 -3.1147 1.00000 180 -3.1055 1.00000 181 -3.1003 1.00000 182 -3.0735 1.00000 183 -3.0495 1.00000 184 -3.0226 1.00000 185 -3.0131 1.00000 186 -2.9999 1.00000 187 -2.9858 1.00000 188 -2.9810 1.00000 189 -2.9729 1.00000 190 -2.9577 1.00000 191 -2.9534 1.00000 192 -2.9467 1.00000 193 -2.9410 1.00000 194 -2.9340 1.00000 195 -2.9141 1.00000 196 -2.9121 1.00000 197 -2.9081 1.00000 198 -2.9001 1.00000 199 -2.8405 1.00000 200 -2.8055 1.00000 201 -2.7614 1.00000 202 -2.7458 1.00000 203 -2.7106 1.00000 204 -2.6651 1.00000 205 -2.6485 1.00000 206 -2.6431 1.00000 207 -2.6359 1.00000 208 -2.6265 1.00000 209 -2.5838 1.00000 210 -2.5299 1.00000 211 -2.5265 1.00000 212 -2.5255 1.00000 213 -2.5158 1.00000 214 -2.4921 1.00000 215 -2.4144 1.00000 216 -2.3671 1.00000 217 -2.3542 1.00000 218 -2.3509 1.00000 219 -2.3359 1.00000 220 -2.3079 1.00000 221 -2.2627 1.00000 222 -2.1940 1.00000 223 -2.1903 1.00000 224 -2.1872 1.00000 225 -2.1854 1.00000 226 -2.1780 1.00000 227 -2.1759 1.00000 228 -2.1703 1.00000 229 -2.1534 1.00000 230 -2.1451 1.00000 231 -2.1347 1.00000 232 -2.1191 1.00000 233 -2.1061 1.00000 234 -2.0885 1.00000 235 -2.0729 1.00000 236 -2.0639 1.00000 237 -2.0380 1.00000 238 -1.9842 1.00000 239 -1.9769 1.00000 240 -1.9643 1.00000 241 -1.9580 1.00000 242 -1.9254 1.00000 243 -1.9128 1.00000 244 -1.8650 1.00000 245 -1.8335 1.00000 246 -1.8003 1.00000 247 -1.7745 1.00000 248 -1.7479 1.00000 249 -1.7329 1.00000 250 -1.7242 1.00000 251 -1.7071 1.00000 252 -1.6876 1.00000 253 -1.6196 1.00000 254 -1.6003 1.00000 255 -1.5922 1.00000 256 -1.5590 1.00000 257 -1.5201 1.00000 258 -1.5163 1.00000 259 -1.4260 1.00000 260 -1.4135 1.00000 261 -1.4047 1.00000 262 -1.3886 1.00000 263 -1.3799 1.00000 264 -1.3696 1.00000 265 -1.3605 1.00000 266 -1.3214 1.00000 267 -1.3082 1.00000 268 -1.2442 1.00000 269 -1.2218 1.00000 270 -1.2058 1.00000 271 -1.2011 1.00000 272 -1.1911 1.00000 273 -1.1855 1.00000 274 -1.1521 1.00000 275 -1.1324 1.00000 276 -1.1243 1.00000 277 -1.1209 1.00000 278 -1.1151 1.00000 279 -1.1106 1.00000 280 -1.0981 1.00000 281 -1.0792 1.00000 282 -1.0731 1.00000 283 -1.0437 1.00000 284 -1.0292 1.00000 285 -1.0181 1.00000 286 -0.9881 1.00000 287 -0.9829 1.00000 288 -0.9619 1.00000 289 -0.9458 1.00000 290 -0.9152 1.00000 291 -0.9069 1.00000 292 -0.8639 1.00000 293 -0.8498 1.00000 294 -0.8489 1.00000 295 -0.8441 1.00000 296 -0.8364 1.00000 297 -0.8001 1.00000 298 -0.6892 1.00000 299 -0.6839 1.00000 300 -0.6406 1.00000 301 -0.6324 1.00000 302 -0.6233 1.00000 303 -0.6201 1.00000 304 -0.5865 1.00000 305 -0.5743 1.00000 306 -0.5561 1.00000 307 -0.5174 1.00000 308 -0.5077 1.00000 309 -0.4904 1.00000 310 -0.4625 1.00000 311 -0.4455 1.00000 312 -0.4403 1.00000 313 -0.4296 1.00000 314 -0.3922 1.00000 315 -0.3813 1.00000 316 -0.3770 1.00000 317 -0.3360 1.00000 318 -0.3286 1.00000 319 -0.3220 1.00000 320 -0.3035 1.00000 321 -0.2661 1.00000 322 -0.2590 1.00000 323 -0.2279 1.00000 324 -0.2230 1.00000 325 -0.2061 1.00000 326 -0.2004 1.00000 327 -0.1934 1.00000 328 -0.1837 1.00001 329 -0.1794 1.00002 330 -0.1493 1.00057 331 -0.1449 1.00086 332 -0.1362 1.00185 333 -0.1316 1.00271 334 -0.1286 1.00341 335 -0.1181 1.00728 336 -0.1068 1.01428 337 -0.0264 0.66153 338 -0.0077 0.35094 339 -0.0049 0.30716 340 -0.0005 0.24223 341 0.0485 -0.03461 342 0.0526 -0.03228 343 0.0610 -0.02522 344 0.0674 -0.01943 345 0.0697 -0.01740 346 0.0726 -0.01501 347 0.0993 -0.00251 348 0.1013 -0.00213 349 0.1096 -0.00104 350 0.2197 -0.00000 351 0.2608 -0.00000 352 0.2621 -0.00000 353 0.2883 -0.00000 354 0.2900 -0.00000 355 0.3179 -0.00000 356 0.3209 -0.00000 357 0.3333 -0.00000 358 0.5305 -0.00000 359 0.6403 -0.00000 360 0.6602 -0.00000 361 0.6632 -0.00000 362 0.7592 -0.00000 363 0.7947 -0.00000 364 0.8415 -0.00000 365 0.8536 -0.00000 366 0.9120 -0.00000 367 1.4740 0.00000 368 1.5986 0.00000 369 1.6050 0.00000 370 1.6905 0.00000 371 1.7652 0.00000 372 1.8656 0.00000 373 1.9123 0.00000 374 1.9689 0.00000 375 1.9719 0.00000 376 2.0724 0.00000 377 2.1252 0.00000 378 2.2972 0.00000 379 2.3059 0.00000 380 2.4792 0.00000 381 2.4904 0.00000 382 2.9365 0.00000 383 2.9533 0.00000 384 2.9846 0.00000 385 2.9985 0.00000 386 3.0492 0.00000 387 3.2119 0.00000 388 3.2569 0.00000 389 3.5149 0.00000 390 3.5177 0.00000 391 3.5468 0.00000 392 3.5654 0.00000 393 3.9594 0.00000 394 4.0005 0.00000 395 4.1488 0.00000 396 4.1727 0.00000 397 4.2274 0.00000 398 4.2921 0.00000 399 4.3099 0.00000 400 4.4383 0.00000 401 4.4587 0.00000 402 4.6535 0.00000 403 5.0205 0.00000 404 5.2422 0.00000 405 5.2478 0.00000 406 5.3236 0.00000 407 5.4123 0.00000 408 5.4410 0.00000 409 5.5438 0.00000 410 5.5476 0.00000 411 5.6015 0.00000 412 5.6345 0.00000 413 5.6891 0.00000 414 5.7031 0.00000 415 5.7488 0.00000 416 5.8417 0.00000 417 5.9028 0.00000 418 5.9374 0.00000 419 5.9534 0.00000 420 6.0297 0.00000 421 6.1254 0.00000 422 6.1623 0.00000 423 6.1790 0.00000 424 6.1821 0.00000 425 6.1936 0.00000 426 6.2195 0.00000 427 6.2453 0.00000 428 6.2628 0.00000 429 6.2920 0.00000 430 6.3179 0.00000 431 6.4131 0.00000 432 6.5785 0.00000 433 6.6474 0.00000 434 6.7268 0.00000 435 6.7967 0.00000 436 6.8421 0.00000 437 6.8905 0.00000 438 6.9280 0.00000 439 6.9572 0.00000 440 6.9709 0.00000 441 6.9933 0.00000 442 7.0367 0.00000 443 7.0455 0.00000 444 7.0588 0.00000 445 7.1257 0.00000 446 7.1458 0.00000 447 7.1677 0.00000 448 8.1638 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.7696 1.00000 2 -21.4117 1.00000 3 -20.5124 1.00000 4 -20.1835 1.00000 5 -11.4193 1.00000 6 -9.3748 1.00000 7 -9.0221 1.00000 8 -8.6904 1.00000 9 -8.4464 1.00000 10 -8.0812 1.00000 11 -8.0800 1.00000 12 -8.0136 1.00000 13 -7.5781 1.00000 14 -7.3736 1.00000 15 -7.2920 1.00000 16 -7.1920 1.00000 17 -7.1899 1.00000 18 -7.0628 1.00000 19 -6.8974 1.00000 20 -6.8855 1.00000 21 -6.8633 1.00000 22 -6.8561 1.00000 23 -6.8437 1.00000 24 -6.8243 1.00000 25 -6.6750 1.00000 26 -6.6738 1.00000 27 -6.6194 1.00000 28 -6.5179 1.00000 29 -6.5167 1.00000 30 -6.4803 1.00000 31 -6.4516 1.00000 32 -6.4504 1.00000 33 -6.3490 1.00000 34 -6.3457 1.00000 35 -6.3147 1.00000 36 -6.2358 1.00000 37 -6.2342 1.00000 38 -6.2258 1.00000 39 -6.1302 1.00000 40 -6.1170 1.00000 41 -6.1157 1.00000 42 -6.0901 1.00000 43 -6.0877 1.00000 44 -5.9813 1.00000 45 -5.9772 1.00000 46 -5.9639 1.00000 47 -5.9261 1.00000 48 -5.8754 1.00000 49 -5.8735 1.00000 50 -5.8072 1.00000 51 -5.8050 1.00000 52 -5.7785 1.00000 53 -5.7769 1.00000 54 -5.7561 1.00000 55 -5.7526 1.00000 56 -5.7383 1.00000 57 -5.7305 1.00000 58 -5.7186 1.00000 59 -5.7153 1.00000 60 -5.7092 1.00000 61 -5.7026 1.00000 62 -5.6980 1.00000 63 -5.6935 1.00000 64 -5.6224 1.00000 65 -5.6165 1.00000 66 -5.5459 1.00000 67 -5.5443 1.00000 68 -5.4832 1.00000 69 -5.4531 1.00000 70 -5.4505 1.00000 71 -5.3746 1.00000 72 -5.3705 1.00000 73 -5.3586 1.00000 74 -5.3536 1.00000 75 -5.2890 1.00000 76 -5.2868 1.00000 77 -5.1864 1.00000 78 -5.1684 1.00000 79 -5.1397 1.00000 80 -5.0596 1.00000 81 -5.0469 1.00000 82 -4.9890 1.00000 83 -4.9829 1.00000 84 -4.9499 1.00000 85 -4.9369 1.00000 86 -4.9210 1.00000 87 -4.8479 1.00000 88 -4.8387 1.00000 89 -4.8222 1.00000 90 -4.8104 1.00000 91 -4.7807 1.00000 92 -4.7669 1.00000 93 -4.7620 1.00000 94 -4.7407 1.00000 95 -4.7204 1.00000 96 -4.6682 1.00000 97 -4.6456 1.00000 98 -4.6309 1.00000 99 -4.6020 1.00000 100 -4.5847 1.00000 101 -4.5602 1.00000 102 -4.5388 1.00000 103 -4.5351 1.00000 104 -4.5130 1.00000 105 -4.5043 1.00000 106 -4.4978 1.00000 107 -4.4657 1.00000 108 -4.4593 1.00000 109 -4.3870 1.00000 110 -4.3848 1.00000 111 -4.3527 1.00000 112 -4.3481 1.00000 113 -4.3232 1.00000 114 -4.3153 1.00000 115 -4.2680 1.00000 116 -4.2661 1.00000 117 -4.2345 1.00000 118 -4.1461 1.00000 119 -4.1310 1.00000 120 -4.1271 1.00000 121 -4.0962 1.00000 122 -4.0854 1.00000 123 -4.0480 1.00000 124 -4.0222 1.00000 125 -3.9909 1.00000 126 -3.9407 1.00000 127 -3.9309 1.00000 128 -3.9264 1.00000 129 -3.9079 1.00000 130 -3.8892 1.00000 131 -3.8721 1.00000 132 -3.8321 1.00000 133 -3.8228 1.00000 134 -3.8165 1.00000 135 -3.8134 1.00000 136 -3.8013 1.00000 137 -3.7743 1.00000 138 -3.7515 1.00000 139 -3.7423 1.00000 140 -3.7264 1.00000 141 -3.7102 1.00000 142 -3.6965 1.00000 143 -3.6921 1.00000 144 -3.6633 1.00000 145 -3.6396 1.00000 146 -3.6164 1.00000 147 -3.5543 1.00000 148 -3.5279 1.00000 149 -3.5212 1.00000 150 -3.5168 1.00000 151 -3.5100 1.00000 152 -3.5003 1.00000 153 -3.4911 1.00000 154 -3.4720 1.00000 155 -3.4298 1.00000 156 -3.4254 1.00000 157 -3.4139 1.00000 158 -3.3878 1.00000 159 -3.3869 1.00000 160 -3.3623 1.00000 161 -3.3555 1.00000 162 -3.3212 1.00000 163 -3.3138 1.00000 164 -3.3042 1.00000 165 -3.2985 1.00000 166 -3.2938 1.00000 167 -3.2793 1.00000 168 -3.2596 1.00000 169 -3.2473 1.00000 170 -3.2434 1.00000 171 -3.2101 1.00000 172 -3.1872 1.00000 173 -3.1805 1.00000 174 -3.1732 1.00000 175 -3.1520 1.00000 176 -3.1417 1.00000 177 -3.1363 1.00000 178 -3.1252 1.00000 179 -3.1186 1.00000 180 -3.1041 1.00000 181 -3.1004 1.00000 182 -3.0774 1.00000 183 -3.0415 1.00000 184 -3.0253 1.00000 185 -3.0183 1.00000 186 -3.0020 1.00000 187 -2.9868 1.00000 188 -2.9830 1.00000 189 -2.9665 1.00000 190 -2.9595 1.00000 191 -2.9505 1.00000 192 -2.9468 1.00000 193 -2.9400 1.00000 194 -2.9387 1.00000 195 -2.9209 1.00000 196 -2.9109 1.00000 197 -2.9060 1.00000 198 -2.8923 1.00000 199 -2.8441 1.00000 200 -2.8378 1.00000 201 -2.7505 1.00000 202 -2.7367 1.00000 203 -2.7267 1.00000 204 -2.6720 1.00000 205 -2.6538 1.00000 206 -2.6475 1.00000 207 -2.6354 1.00000 208 -2.6278 1.00000 209 -2.5863 1.00000 210 -2.5489 1.00000 211 -2.5294 1.00000 212 -2.5252 1.00000 213 -2.5168 1.00000 214 -2.4719 1.00000 215 -2.3943 1.00000 216 -2.3642 1.00000 217 -2.3521 1.00000 218 -2.3466 1.00000 219 -2.3441 1.00000 220 -2.3198 1.00000 221 -2.2859 1.00000 222 -2.1945 1.00000 223 -2.1907 1.00000 224 -2.1875 1.00000 225 -2.1841 1.00000 226 -2.1784 1.00000 227 -2.1741 1.00000 228 -2.1720 1.00000 229 -2.1651 1.00000 230 -2.1460 1.00000 231 -2.1342 1.00000 232 -2.1201 1.00000 233 -2.1051 1.00000 234 -2.0797 1.00000 235 -2.0744 1.00000 236 -2.0515 1.00000 237 -2.0430 1.00000 238 -1.9810 1.00000 239 -1.9773 1.00000 240 -1.9688 1.00000 241 -1.9630 1.00000 242 -1.9223 1.00000 243 -1.9087 1.00000 244 -1.8476 1.00000 245 -1.8149 1.00000 246 -1.7991 1.00000 247 -1.7697 1.00000 248 -1.7589 1.00000 249 -1.7373 1.00000 250 -1.7136 1.00000 251 -1.7052 1.00000 252 -1.6934 1.00000 253 -1.6201 1.00000 254 -1.6107 1.00000 255 -1.5883 1.00000 256 -1.5794 1.00000 257 -1.5190 1.00000 258 -1.5146 1.00000 259 -1.4262 1.00000 260 -1.4166 1.00000 261 -1.4096 1.00000 262 -1.3889 1.00000 263 -1.3760 1.00000 264 -1.3701 1.00000 265 -1.3528 1.00000 266 -1.3214 1.00000 267 -1.3055 1.00000 268 -1.2371 1.00000 269 -1.2242 1.00000 270 -1.2024 1.00000 271 -1.1990 1.00000 272 -1.1873 1.00000 273 -1.1827 1.00000 274 -1.1504 1.00000 275 -1.1470 1.00000 276 -1.1253 1.00000 277 -1.1190 1.00000 278 -1.1164 1.00000 279 -1.1083 1.00000 280 -1.1036 1.00000 281 -1.0786 1.00000 282 -1.0732 1.00000 283 -1.0454 1.00000 284 -1.0430 1.00000 285 -1.0134 1.00000 286 -0.9914 1.00000 287 -0.9865 1.00000 288 -0.9567 1.00000 289 -0.9479 1.00000 290 -0.9138 1.00000 291 -0.9070 1.00000 292 -0.8652 1.00000 293 -0.8514 1.00000 294 -0.8487 1.00000 295 -0.8403 1.00000 296 -0.8328 1.00000 297 -0.8145 1.00000 298 -0.6915 1.00000 299 -0.6830 1.00000 300 -0.6446 1.00000 301 -0.6344 1.00000 302 -0.6249 1.00000 303 -0.6106 1.00000 304 -0.5781 1.00000 305 -0.5746 1.00000 306 -0.5562 1.00000 307 -0.5190 1.00000 308 -0.5084 1.00000 309 -0.4917 1.00000 310 -0.4516 1.00000 311 -0.4462 1.00000 312 -0.4350 1.00000 313 -0.4278 1.00000 314 -0.3931 1.00000 315 -0.3791 1.00000 316 -0.3750 1.00000 317 -0.3388 1.00000 318 -0.3258 1.00000 319 -0.3224 1.00000 320 -0.3041 1.00000 321 -0.2650 1.00000 322 -0.2580 1.00000 323 -0.2303 1.00000 324 -0.2256 1.00000 325 -0.2029 1.00000 326 -0.2015 1.00000 327 -0.1934 1.00000 328 -0.1824 1.00001 329 -0.1775 1.00003 330 -0.1507 1.00050 331 -0.1433 1.00100 332 -0.1376 1.00165 333 -0.1339 1.00224 334 -0.1205 1.00617 335 -0.1143 1.00925 336 -0.1068 1.01431 337 -0.0268 0.66821 338 -0.0091 0.37409 339 -0.0039 0.29147 340 0.0006 0.22726 341 0.0482 -0.03474 342 0.0517 -0.03294 343 0.0598 -0.02638 344 0.0646 -0.02191 345 0.0672 -0.01957 346 0.0766 -0.01210 347 0.0992 -0.00253 348 0.1012 -0.00215 349 0.1089 -0.00110 350 0.2305 -0.00000 351 0.2447 -0.00000 352 0.2626 -0.00000 353 0.2907 -0.00000 354 0.2935 -0.00000 355 0.3187 -0.00000 356 0.3252 -0.00000 357 0.3338 -0.00000 358 0.5262 -0.00000 359 0.6404 -0.00000 360 0.6605 -0.00000 361 0.6634 -0.00000 362 0.7720 -0.00000 363 0.7887 -0.00000 364 0.8447 -0.00000 365 0.8572 -0.00000 366 0.9081 -0.00000 367 1.4740 0.00000 368 1.5984 0.00000 369 1.6017 0.00000 370 1.6867 0.00000 371 1.7650 0.00000 372 1.8772 0.00000 373 1.9024 0.00000 374 1.9688 0.00000 375 1.9697 0.00000 376 2.0832 0.00000 377 2.1272 0.00000 378 2.2937 0.00000 379 2.3026 0.00000 380 2.4750 0.00000 381 2.4856 0.00000 382 2.9403 0.00000 383 2.9475 0.00000 384 2.9774 0.00000 385 3.0057 0.00000 386 3.0473 0.00000 387 3.2055 0.00000 388 3.2589 0.00000 389 3.5151 0.00000 390 3.5174 0.00000 391 3.5357 0.00000 392 3.5684 0.00000 393 3.9716 0.00000 394 3.9891 0.00000 395 4.1489 0.00000 396 4.1668 0.00000 397 4.2320 0.00000 398 4.2913 0.00000 399 4.3069 0.00000 400 4.4474 0.00000 401 4.4573 0.00000 402 4.6732 0.00000 403 5.1448 0.00000 404 5.2434 0.00000 405 5.2484 0.00000 406 5.2591 0.00000 407 5.3794 0.00000 408 5.4135 0.00000 409 5.4589 0.00000 410 5.5307 0.00000 411 5.5968 0.00000 412 5.6326 0.00000 413 5.6638 0.00000 414 5.7018 0.00000 415 5.7454 0.00000 416 5.8464 0.00000 417 5.9225 0.00000 418 5.9372 0.00000 419 5.9927 0.00000 420 6.0647 0.00000 421 6.1235 0.00000 422 6.1556 0.00000 423 6.1795 0.00000 424 6.1847 0.00000 425 6.1917 0.00000 426 6.2289 0.00000 427 6.2524 0.00000 428 6.2653 0.00000 429 6.2983 0.00000 430 6.3438 0.00000 431 6.4248 0.00000 432 6.5317 0.00000 433 6.6371 0.00000 434 6.7344 0.00000 435 6.8111 0.00000 436 6.8529 0.00000 437 6.8974 0.00000 438 6.9272 0.00000 439 6.9432 0.00000 440 6.9755 0.00000 441 6.9919 0.00000 442 7.0068 0.00000 443 7.0418 0.00000 444 7.0755 0.00000 445 7.1319 0.00000 446 7.1475 0.00000 447 7.2595 0.00000 448 8.2511 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.7696 1.00000 2 -21.4117 1.00000 3 -20.5124 1.00000 4 -20.1834 1.00000 5 -11.4193 1.00000 6 -9.3750 1.00000 7 -9.0221 1.00000 8 -8.6910 1.00000 9 -8.4455 1.00000 10 -8.0812 1.00000 11 -8.0800 1.00000 12 -8.0135 1.00000 13 -7.5794 1.00000 14 -7.3706 1.00000 15 -7.2926 1.00000 16 -7.1906 1.00000 17 -7.1897 1.00000 18 -7.0655 1.00000 19 -6.8998 1.00000 20 -6.8693 1.00000 21 -6.8627 1.00000 22 -6.8526 1.00000 23 -6.8481 1.00000 24 -6.8426 1.00000 25 -6.6751 1.00000 26 -6.6734 1.00000 27 -6.6190 1.00000 28 -6.5185 1.00000 29 -6.5167 1.00000 30 -6.4783 1.00000 31 -6.4501 1.00000 32 -6.4496 1.00000 33 -6.3488 1.00000 34 -6.3476 1.00000 35 -6.3151 1.00000 36 -6.2367 1.00000 37 -6.2355 1.00000 38 -6.2267 1.00000 39 -6.1265 1.00000 40 -6.1198 1.00000 41 -6.1160 1.00000 42 -6.0906 1.00000 43 -6.0871 1.00000 44 -5.9810 1.00000 45 -5.9795 1.00000 46 -5.9623 1.00000 47 -5.9221 1.00000 48 -5.8787 1.00000 49 -5.8702 1.00000 50 -5.8027 1.00000 51 -5.8024 1.00000 52 -5.7785 1.00000 53 -5.7750 1.00000 54 -5.7589 1.00000 55 -5.7538 1.00000 56 -5.7343 1.00000 57 -5.7282 1.00000 58 -5.7168 1.00000 59 -5.7131 1.00000 60 -5.7091 1.00000 61 -5.7026 1.00000 62 -5.6983 1.00000 63 -5.6960 1.00000 64 -5.6227 1.00000 65 -5.6198 1.00000 66 -5.5470 1.00000 67 -5.5441 1.00000 68 -5.4845 1.00000 69 -5.4559 1.00000 70 -5.4483 1.00000 71 -5.3767 1.00000 72 -5.3672 1.00000 73 -5.3610 1.00000 74 -5.3550 1.00000 75 -5.2903 1.00000 76 -5.2874 1.00000 77 -5.1786 1.00000 78 -5.1674 1.00000 79 -5.1556 1.00000 80 -5.0579 1.00000 81 -5.0331 1.00000 82 -4.9945 1.00000 83 -4.9869 1.00000 84 -4.9498 1.00000 85 -4.9334 1.00000 86 -4.9122 1.00000 87 -4.8566 1.00000 88 -4.8375 1.00000 89 -4.8216 1.00000 90 -4.8165 1.00000 91 -4.7814 1.00000 92 -4.7733 1.00000 93 -4.7499 1.00000 94 -4.7399 1.00000 95 -4.7084 1.00000 96 -4.6872 1.00000 97 -4.6484 1.00000 98 -4.6313 1.00000 99 -4.6050 1.00000 100 -4.5807 1.00000 101 -4.5608 1.00000 102 -4.5371 1.00000 103 -4.5353 1.00000 104 -4.5141 1.00000 105 -4.5059 1.00000 106 -4.4862 1.00000 107 -4.4663 1.00000 108 -4.4561 1.00000 109 -4.3892 1.00000 110 -4.3811 1.00000 111 -4.3567 1.00000 112 -4.3525 1.00000 113 -4.3221 1.00000 114 -4.3064 1.00000 115 -4.2706 1.00000 116 -4.2651 1.00000 117 -4.2363 1.00000 118 -4.1539 1.00000 119 -4.1335 1.00000 120 -4.1301 1.00000 121 -4.0910 1.00000 122 -4.0856 1.00000 123 -4.0478 1.00000 124 -4.0152 1.00000 125 -3.9943 1.00000 126 -3.9415 1.00000 127 -3.9307 1.00000 128 -3.9218 1.00000 129 -3.9131 1.00000 130 -3.8878 1.00000 131 -3.8699 1.00000 132 -3.8295 1.00000 133 -3.8254 1.00000 134 -3.8164 1.00000 135 -3.8062 1.00000 136 -3.7958 1.00000 137 -3.7708 1.00000 138 -3.7519 1.00000 139 -3.7443 1.00000 140 -3.7326 1.00000 141 -3.7151 1.00000 142 -3.6997 1.00000 143 -3.6921 1.00000 144 -3.6671 1.00000 145 -3.6465 1.00000 146 -3.6114 1.00000 147 -3.5504 1.00000 148 -3.5287 1.00000 149 -3.5173 1.00000 150 -3.5152 1.00000 151 -3.5117 1.00000 152 -3.4997 1.00000 153 -3.4875 1.00000 154 -3.4724 1.00000 155 -3.4307 1.00000 156 -3.4286 1.00000 157 -3.4123 1.00000 158 -3.3948 1.00000 159 -3.3913 1.00000 160 -3.3637 1.00000 161 -3.3594 1.00000 162 -3.3232 1.00000 163 -3.3159 1.00000 164 -3.3075 1.00000 165 -3.3043 1.00000 166 -3.2960 1.00000 167 -3.2867 1.00000 168 -3.2683 1.00000 169 -3.2604 1.00000 170 -3.2433 1.00000 171 -3.2007 1.00000 172 -3.1858 1.00000 173 -3.1757 1.00000 174 -3.1661 1.00000 175 -3.1611 1.00000 176 -3.1473 1.00000 177 -3.1388 1.00000 178 -3.1293 1.00000 179 -3.1130 1.00000 180 -3.1081 1.00000 181 -3.0986 1.00000 182 -3.0722 1.00000 183 -3.0423 1.00000 184 -3.0268 1.00000 185 -3.0210 1.00000 186 -2.9999 1.00000 187 -2.9883 1.00000 188 -2.9850 1.00000 189 -2.9684 1.00000 190 -2.9546 1.00000 191 -2.9466 1.00000 192 -2.9459 1.00000 193 -2.9307 1.00000 194 -2.9249 1.00000 195 -2.9213 1.00000 196 -2.9103 1.00000 197 -2.9058 1.00000 198 -2.8873 1.00000 199 -2.8408 1.00000 200 -2.8148 1.00000 201 -2.7566 1.00000 202 -2.7418 1.00000 203 -2.7219 1.00000 204 -2.6586 1.00000 205 -2.6534 1.00000 206 -2.6497 1.00000 207 -2.6365 1.00000 208 -2.6274 1.00000 209 -2.5851 1.00000 210 -2.5417 1.00000 211 -2.5342 1.00000 212 -2.5283 1.00000 213 -2.5181 1.00000 214 -2.4769 1.00000 215 -2.4167 1.00000 216 -2.3628 1.00000 217 -2.3567 1.00000 218 -2.3516 1.00000 219 -2.3476 1.00000 220 -2.3104 1.00000 221 -2.2827 1.00000 222 -2.1948 1.00000 223 -2.1922 1.00000 224 -2.1875 1.00000 225 -2.1843 1.00000 226 -2.1780 1.00000 227 -2.1728 1.00000 228 -2.1659 1.00000 229 -2.1656 1.00000 230 -2.1526 1.00000 231 -2.1242 1.00000 232 -2.1181 1.00000 233 -2.1089 1.00000 234 -2.0784 1.00000 235 -2.0725 1.00000 236 -2.0529 1.00000 237 -2.0428 1.00000 238 -1.9873 1.00000 239 -1.9793 1.00000 240 -1.9606 1.00000 241 -1.9447 1.00000 242 -1.9230 1.00000 243 -1.9043 1.00000 244 -1.8759 1.00000 245 -1.8119 1.00000 246 -1.7998 1.00000 247 -1.7644 1.00000 248 -1.7590 1.00000 249 -1.7304 1.00000 250 -1.7155 1.00000 251 -1.7086 1.00000 252 -1.6990 1.00000 253 -1.6193 1.00000 254 -1.6105 1.00000 255 -1.5823 1.00000 256 -1.5793 1.00000 257 -1.5176 1.00000 258 -1.5139 1.00000 259 -1.4305 1.00000 260 -1.4166 1.00000 261 -1.4129 1.00000 262 -1.3862 1.00000 263 -1.3833 1.00000 264 -1.3684 1.00000 265 -1.3559 1.00000 266 -1.3226 1.00000 267 -1.2949 1.00000 268 -1.2364 1.00000 269 -1.2166 1.00000 270 -1.2073 1.00000 271 -1.2009 1.00000 272 -1.1951 1.00000 273 -1.1857 1.00000 274 -1.1470 1.00000 275 -1.1449 1.00000 276 -1.1272 1.00000 277 -1.1179 1.00000 278 -1.1150 1.00000 279 -1.1023 1.00000 280 -1.0993 1.00000 281 -1.0757 1.00000 282 -1.0729 1.00000 283 -1.0478 1.00000 284 -1.0397 1.00000 285 -1.0097 1.00000 286 -0.9983 1.00000 287 -0.9824 1.00000 288 -0.9649 1.00000 289 -0.9485 1.00000 290 -0.9118 1.00000 291 -0.9099 1.00000 292 -0.8603 1.00000 293 -0.8509 1.00000 294 -0.8479 1.00000 295 -0.8430 1.00000 296 -0.8308 1.00000 297 -0.8112 1.00000 298 -0.6853 1.00000 299 -0.6773 1.00000 300 -0.6667 1.00000 301 -0.6351 1.00000 302 -0.6273 1.00000 303 -0.6165 1.00000 304 -0.5773 1.00000 305 -0.5730 1.00000 306 -0.5570 1.00000 307 -0.5202 1.00000 308 -0.5080 1.00000 309 -0.4873 1.00000 310 -0.4536 1.00000 311 -0.4456 1.00000 312 -0.4414 1.00000 313 -0.4237 1.00000 314 -0.3927 1.00000 315 -0.3806 1.00000 316 -0.3798 1.00000 317 -0.3364 1.00000 318 -0.3265 1.00000 319 -0.3239 1.00000 320 -0.3042 1.00000 321 -0.2690 1.00000 322 -0.2546 1.00000 323 -0.2263 1.00000 324 -0.2226 1.00000 325 -0.2082 1.00000 326 -0.2020 1.00000 327 -0.1917 1.00000 328 -0.1881 1.00001 329 -0.1801 1.00002 330 -0.1492 1.00058 331 -0.1414 1.00118 332 -0.1366 1.00179 333 -0.1329 1.00244 334 -0.1275 1.00372 335 -0.1084 1.01312 336 -0.1062 1.01474 337 -0.0223 0.59579 338 -0.0074 0.34598 339 -0.0003 0.23912 340 0.0039 0.18250 341 0.0526 -0.03232 342 0.0574 -0.02852 343 0.0649 -0.02168 344 0.0672 -0.01957 345 0.0697 -0.01739 346 0.0713 -0.01605 347 0.1002 -0.00233 348 0.1013 -0.00213 349 0.1099 -0.00101 350 0.2435 -0.00000 351 0.2508 -0.00000 352 0.2626 -0.00000 353 0.2817 -0.00000 354 0.2834 -0.00000 355 0.3170 -0.00000 356 0.3209 -0.00000 357 0.3340 -0.00000 358 0.5211 -0.00000 359 0.6455 -0.00000 360 0.6613 -0.00000 361 0.6619 -0.00000 362 0.7731 -0.00000 363 0.7833 -0.00000 364 0.8478 -0.00000 365 0.8487 -0.00000 366 0.9052 -0.00000 367 1.4718 0.00000 368 1.5997 0.00000 369 1.6066 0.00000 370 1.6770 0.00000 371 1.7732 0.00000 372 1.8774 0.00000 373 1.8994 0.00000 374 1.9681 0.00000 375 1.9705 0.00000 376 2.0840 0.00000 377 2.1337 0.00000 378 2.2926 0.00000 379 2.2984 0.00000 380 2.4774 0.00000 381 2.4825 0.00000 382 2.9411 0.00000 383 2.9628 0.00000 384 2.9844 0.00000 385 2.9945 0.00000 386 3.0387 0.00000 387 3.1948 0.00000 388 3.2739 0.00000 389 3.5158 0.00000 390 3.5188 0.00000 391 3.5368 0.00000 392 3.5678 0.00000 393 3.9745 0.00000 394 3.9905 0.00000 395 4.1333 0.00000 396 4.1708 0.00000 397 4.2200 0.00000 398 4.2839 0.00000 399 4.2991 0.00000 400 4.4467 0.00000 401 4.4606 0.00000 402 4.6748 0.00000 403 5.0721 0.00000 404 5.2379 0.00000 405 5.2497 0.00000 406 5.3272 0.00000 407 5.3927 0.00000 408 5.4456 0.00000 409 5.4519 0.00000 410 5.5505 0.00000 411 5.5945 0.00000 412 5.6275 0.00000 413 5.6715 0.00000 414 5.7097 0.00000 415 5.7666 0.00000 416 5.8288 0.00000 417 5.9196 0.00000 418 5.9448 0.00000 419 5.9948 0.00000 420 6.0368 0.00000 421 6.1356 0.00000 422 6.1577 0.00000 423 6.1711 0.00000 424 6.1823 0.00000 425 6.1893 0.00000 426 6.2202 0.00000 427 6.2348 0.00000 428 6.2626 0.00000 429 6.2861 0.00000 430 6.3226 0.00000 431 6.3770 0.00000 432 6.5636 0.00000 433 6.6753 0.00000 434 6.7247 0.00000 435 6.7865 0.00000 436 6.8246 0.00000 437 6.8703 0.00000 438 6.8980 0.00000 439 6.9394 0.00000 440 6.9528 0.00000 441 6.9649 0.00000 442 7.0093 0.00000 443 7.0292 0.00000 444 7.1130 0.00000 445 7.1311 0.00000 446 7.1445 0.00000 447 7.1911 0.00000 448 7.3119 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.7696 1.00000 2 -21.4117 1.00000 3 -20.5124 1.00000 4 -20.1835 1.00000 5 -11.4193 1.00000 6 -9.0402 1.00000 7 -8.9106 1.00000 8 -8.9028 1.00000 9 -8.8903 1.00000 10 -8.4455 1.00000 11 -7.6212 1.00000 12 -7.5688 1.00000 13 -7.5624 1.00000 14 -7.5237 1.00000 15 -7.2924 1.00000 16 -7.2101 1.00000 17 -7.2073 1.00000 18 -7.2056 1.00000 19 -6.8654 1.00000 20 -6.7461 1.00000 21 -6.7397 1.00000 22 -6.7368 1.00000 23 -6.7290 1.00000 24 -6.7266 1.00000 25 -6.7241 1.00000 26 -6.4647 1.00000 27 -6.4557 1.00000 28 -6.4467 1.00000 29 -6.4366 1.00000 30 -6.4356 1.00000 31 -6.4302 1.00000 32 -6.3768 1.00000 33 -6.3748 1.00000 34 -6.3712 1.00000 35 -6.3677 1.00000 36 -6.3663 1.00000 37 -6.3639 1.00000 38 -6.2355 1.00000 39 -6.2322 1.00000 40 -6.2256 1.00000 41 -6.2224 1.00000 42 -6.2176 1.00000 43 -6.2139 1.00000 44 -6.1744 1.00000 45 -6.1695 1.00000 46 -6.1654 1.00000 47 -5.9294 1.00000 48 -5.9277 1.00000 49 -5.9257 1.00000 50 -5.9227 1.00000 51 -5.9218 1.00000 52 -5.9203 1.00000 53 -5.8071 1.00000 54 -5.7999 1.00000 55 -5.7942 1.00000 56 -5.7410 1.00000 57 -5.7347 1.00000 58 -5.7311 1.00000 59 -5.7285 1.00000 60 -5.7248 1.00000 61 -5.7205 1.00000 62 -5.4483 1.00000 63 -5.4467 1.00000 64 -5.4400 1.00000 65 -5.4336 1.00000 66 -5.4279 1.00000 67 -5.4255 1.00000 68 -5.4225 1.00000 69 -5.4197 1.00000 70 -5.4112 1.00000 71 -5.3934 1.00000 72 -5.3843 1.00000 73 -5.3826 1.00000 74 -5.3015 1.00000 75 -5.2921 1.00000 76 -5.2861 1.00000 77 -5.2793 1.00000 78 -5.2770 1.00000 79 -5.2754 1.00000 80 -5.1993 1.00000 81 -5.1668 1.00000 82 -5.1553 1.00000 83 -5.0905 1.00000 84 -4.9564 1.00000 85 -4.9441 1.00000 86 -4.9378 1.00000 87 -4.8629 1.00000 88 -4.8155 1.00000 89 -4.8127 1.00000 90 -4.8084 1.00000 91 -4.8034 1.00000 92 -4.8000 1.00000 93 -4.7906 1.00000 94 -4.7815 1.00000 95 -4.7761 1.00000 96 -4.7732 1.00000 97 -4.7688 1.00000 98 -4.6666 1.00000 99 -4.6610 1.00000 100 -4.6599 1.00000 101 -4.6455 1.00000 102 -4.5861 1.00000 103 -4.5511 1.00000 104 -4.4765 1.00000 105 -4.4703 1.00000 106 -4.4586 1.00000 107 -4.4558 1.00000 108 -4.4504 1.00000 109 -4.4450 1.00000 110 -4.4250 1.00000 111 -4.3161 1.00000 112 -4.3143 1.00000 113 -4.3092 1.00000 114 -4.2115 1.00000 115 -4.1992 1.00000 116 -4.1902 1.00000 117 -4.1259 1.00000 118 -4.0985 1.00000 119 -4.0938 1.00000 120 -4.0884 1.00000 121 -4.0815 1.00000 122 -4.0762 1.00000 123 -4.0703 1.00000 124 -4.0680 1.00000 125 -4.0641 1.00000 126 -4.0611 1.00000 127 -4.0593 1.00000 128 -4.0535 1.00000 129 -3.9701 1.00000 130 -3.8258 1.00000 131 -3.7896 1.00000 132 -3.7829 1.00000 133 -3.7786 1.00000 134 -3.7586 1.00000 135 -3.7544 1.00000 136 -3.7503 1.00000 137 -3.7455 1.00000 138 -3.7053 1.00000 139 -3.6968 1.00000 140 -3.6862 1.00000 141 -3.6277 1.00000 142 -3.6185 1.00000 143 -3.6161 1.00000 144 -3.6081 1.00000 145 -3.6034 1.00000 146 -3.5936 1.00000 147 -3.5690 1.00000 148 -3.5315 1.00000 149 -3.5176 1.00000 150 -3.5051 1.00000 151 -3.5043 1.00000 152 -3.5004 1.00000 153 -3.4971 1.00000 154 -3.4868 1.00000 155 -3.4693 1.00000 156 -3.4551 1.00000 157 -3.4489 1.00000 158 -3.4390 1.00000 159 -3.4266 1.00000 160 -3.4163 1.00000 161 -3.4033 1.00000 162 -3.3834 1.00000 163 -3.3758 1.00000 164 -3.3529 1.00000 165 -3.3322 1.00000 166 -3.3033 1.00000 167 -3.2972 1.00000 168 -3.2721 1.00000 169 -3.2298 1.00000 170 -3.2258 1.00000 171 -3.2209 1.00000 172 -3.2192 1.00000 173 -3.2112 1.00000 174 -3.2056 1.00000 175 -3.2031 1.00000 176 -3.2015 1.00000 177 -3.1894 1.00000 178 -3.1716 1.00000 179 -3.1625 1.00000 180 -3.1566 1.00000 181 -3.1350 1.00000 182 -3.1262 1.00000 183 -3.1147 1.00000 184 -3.0853 1.00000 185 -3.0771 1.00000 186 -3.0695 1.00000 187 -3.0598 1.00000 188 -3.0401 1.00000 189 -3.0334 1.00000 190 -3.0088 1.00000 191 -2.9723 1.00000 192 -2.9465 1.00000 193 -2.8980 1.00000 194 -2.8970 1.00000 195 -2.8912 1.00000 196 -2.8857 1.00000 197 -2.8536 1.00000 198 -2.7875 1.00000 199 -2.7812 1.00000 200 -2.7760 1.00000 201 -2.7685 1.00000 202 -2.7633 1.00000 203 -2.7360 1.00000 204 -2.7102 1.00000 205 -2.7023 1.00000 206 -2.6243 1.00000 207 -2.6215 1.00000 208 -2.5948 1.00000 209 -2.5881 1.00000 210 -2.5028 1.00000 211 -2.4828 1.00000 212 -2.4694 1.00000 213 -2.3931 1.00000 214 -2.2263 1.00000 215 -2.2228 1.00000 216 -2.2106 1.00000 217 -2.1453 1.00000 218 -2.1380 1.00000 219 -2.1338 1.00000 220 -2.1319 1.00000 221 -2.1289 1.00000 222 -2.1241 1.00000 223 -2.0987 1.00000 224 -2.0930 1.00000 225 -2.0894 1.00000 226 -2.0514 1.00000 227 -2.0428 1.00000 228 -2.0298 1.00000 229 -2.0219 1.00000 230 -1.9935 1.00000 231 -1.9873 1.00000 232 -1.9813 1.00000 233 -1.9768 1.00000 234 -1.9741 1.00000 235 -1.9705 1.00000 236 -1.9504 1.00000 237 -1.9351 1.00000 238 -1.9328 1.00000 239 -1.8713 1.00000 240 -1.8639 1.00000 241 -1.8564 1.00000 242 -1.8499 1.00000 243 -1.8396 1.00000 244 -1.8380 1.00000 245 -1.8278 1.00000 246 -1.7927 1.00000 247 -1.7408 1.00000 248 -1.7192 1.00000 249 -1.7139 1.00000 250 -1.7109 1.00000 251 -1.7049 1.00000 252 -1.6893 1.00000 253 -1.6824 1.00000 254 -1.6799 1.00000 255 -1.6674 1.00000 256 -1.6568 1.00000 257 -1.6244 1.00000 258 -1.6181 1.00000 259 -1.6141 1.00000 260 -1.5912 1.00000 261 -1.5725 1.00000 262 -1.3925 1.00000 263 -1.3642 1.00000 264 -1.3023 1.00000 265 -1.2752 1.00000 266 -1.2635 1.00000 267 -1.2545 1.00000 268 -1.2158 1.00000 269 -1.2112 1.00000 270 -1.2064 1.00000 271 -1.2034 1.00000 272 -1.1883 1.00000 273 -1.1830 1.00000 274 -1.1062 1.00000 275 -1.0964 1.00000 276 -1.0829 1.00000 277 -1.0061 1.00000 278 -0.9978 1.00000 279 -0.9958 1.00000 280 -0.9931 1.00000 281 -0.9904 1.00000 282 -0.9859 1.00000 283 -0.9764 1.00000 284 -0.9577 1.00000 285 -0.9326 1.00000 286 -0.8749 1.00000 287 -0.8616 1.00000 288 -0.8429 1.00000 289 -0.8390 1.00000 290 -0.8370 1.00000 291 -0.8335 1.00000 292 -0.8273 1.00000 293 -0.8232 1.00000 294 -0.8200 1.00000 295 -0.8148 1.00000 296 -0.8040 1.00000 297 -0.7956 1.00000 298 -0.7919 1.00000 299 -0.7844 1.00000 300 -0.7803 1.00000 301 -0.7328 1.00000 302 -0.6993 1.00000 303 -0.6666 1.00000 304 -0.6182 1.00000 305 -0.5421 1.00000 306 -0.5383 1.00000 307 -0.5337 1.00000 308 -0.5280 1.00000 309 -0.5213 1.00000 310 -0.5143 1.00000 311 -0.4267 1.00000 312 -0.4229 1.00000 313 -0.4189 1.00000 314 -0.3518 1.00000 315 -0.3482 1.00000 316 -0.3458 1.00000 317 -0.3440 1.00000 318 -0.3314 1.00000 319 -0.3253 1.00000 320 -0.3139 1.00000 321 -0.3108 1.00000 322 -0.2985 1.00000 323 -0.2582 1.00000 324 -0.2473 1.00000 325 -0.2435 1.00000 326 -0.2417 1.00000 327 -0.2389 1.00000 328 -0.2319 1.00000 329 -0.2024 1.00000 330 -0.1972 1.00000 331 -0.1939 1.00000 332 -0.1877 1.00001 333 -0.1840 1.00001 334 -0.1828 1.00001 335 -0.1782 1.00002 336 -0.1769 1.00003 337 -0.1704 1.00006 338 -0.1653 1.00011 339 -0.1539 1.00036 340 -0.1459 1.00078 341 -0.1421 1.00111 342 -0.1231 1.00516 343 -0.0800 1.03520 344 0.0940 -0.00379 345 0.0993 -0.00251 346 0.1006 -0.00224 347 0.1032 -0.00182 348 0.1085 -0.00114 349 0.1109 -0.00092 350 0.1211 -0.00034 351 0.1482 -0.00002 352 0.1529 -0.00001 353 0.1575 -0.00000 354 0.4346 -0.00000 355 0.4374 -0.00000 356 0.4467 -0.00000 357 0.4494 -0.00000 358 0.4524 -0.00000 359 0.4561 -0.00000 360 0.6654 -0.00000 361 0.6698 -0.00000 362 0.6754 -0.00000 363 0.6789 -0.00000 364 0.6826 -0.00000 365 0.6847 -0.00000 366 0.7837 -0.00000 367 0.8195 -0.00000 368 0.8244 -0.00000 369 1.2051 -0.00000 370 1.2186 -0.00000 371 1.3048 -0.00000 372 1.6912 0.00000 373 1.7123 0.00000 374 1.7191 0.00000 375 1.7268 0.00000 376 1.7666 0.00000 377 1.7956 0.00000 378 2.7294 0.00000 379 2.7465 0.00000 380 2.7959 0.00000 381 2.8711 0.00000 382 2.9093 0.00000 383 2.9496 0.00000 384 3.1233 0.00000 385 3.2859 0.00000 386 3.2896 0.00000 387 3.2964 0.00000 388 3.7569 0.00000 389 3.7662 0.00000 390 3.7721 0.00000 391 3.9364 0.00000 392 3.9863 0.00000 393 3.9999 0.00000 394 4.0062 0.00000 395 4.0322 0.00000 396 4.0724 0.00000 397 4.2246 0.00000 398 4.2348 0.00000 399 4.2564 0.00000 400 4.6331 0.00000 401 4.6377 0.00000 402 4.6537 0.00000 403 4.8480 0.00000 404 4.8887 0.00000 405 4.9330 0.00000 406 4.9397 0.00000 407 4.9500 0.00000 408 5.0991 0.00000 409 5.3705 0.00000 410 5.4516 0.00000 411 5.5309 0.00000 412 5.5672 0.00000 413 5.6796 0.00000 414 5.6896 0.00000 415 5.7320 0.00000 416 5.9589 0.00000 417 6.0060 0.00000 418 6.0523 0.00000 419 6.0597 0.00000 420 6.0758 0.00000 421 6.0886 0.00000 422 6.1194 0.00000 423 6.1787 0.00000 424 6.2170 0.00000 425 6.2488 0.00000 426 6.3024 0.00000 427 6.3501 0.00000 428 6.4700 0.00000 429 6.4996 0.00000 430 6.5696 0.00000 431 6.5977 0.00000 432 6.6277 0.00000 433 6.6373 0.00000 434 6.6542 0.00000 435 6.7076 0.00000 436 6.7637 0.00000 437 6.8252 0.00000 438 6.8450 0.00000 439 7.0224 0.00000 440 7.0725 0.00000 441 7.1223 0.00000 442 7.1770 0.00000 443 7.2023 0.00000 444 7.2254 0.00000 445 7.3528 0.00000 446 7.4370 0.00000 447 7.5832 0.00000 448 8.0893 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 -6.617 0.000 0.000 -0.012 -0.000 -6.716 0.000 0.000 0.000 -6.498 -0.001 0.000 -0.011 0.000 -6.600 -0.001 0.000 -0.001 -6.490 0.001 0.000 0.000 -0.001 -6.593 -0.012 0.000 0.001 -6.499 0.000 -0.012 0.000 0.001 -0.000 -0.011 0.000 0.000 -6.617 -0.000 -0.011 0.000 -6.716 0.000 0.000 -0.012 -0.000 -6.799 0.000 0.000 0.000 -6.600 -0.001 0.000 -0.011 0.000 -6.687 -0.001 0.000 -0.001 -6.593 0.001 0.000 0.000 -0.001 -6.680 -0.012 0.000 0.001 -6.602 0.000 -0.012 0.000 0.001 -0.000 -0.011 0.000 0.000 -6.716 -0.000 -0.010 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.617 0.000 0.000 -0.012 -0.000 -6.716 0.000 0.000 0.000 -6.498 -0.001 0.000 -0.011 0.000 -6.600 -0.001 0.000 -0.001 -6.490 0.001 0.000 0.000 -0.001 -6.593 -0.012 0.000 0.001 -6.500 0.000 -0.012 0.000 0.001 -0.000 -0.011 0.000 0.000 -6.617 -0.000 -0.011 0.000 -6.716 0.000 0.000 -0.012 -0.000 -6.799 0.000 0.000 0.000 -6.600 -0.001 0.000 -0.011 0.000 -6.687 -0.001 0.000 -0.001 -6.593 0.001 0.000 0.000 -0.001 -6.680 -0.012 0.000 0.001 -6.602 0.000 -0.012 0.000 0.001 -0.000 -0.011 0.000 0.000 -6.716 -0.000 -0.010 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.144 -0.001 0.005 -0.230 -0.001 -2.112 0.001 -0.003 0.050 0.001 0.002 -0.000 0.000 0.000 -0.051 0.000 -0.001 4.045 -0.011 0.006 -0.223 0.001 -2.229 0.005 -0.002 0.054 -0.007 0.002 -0.264 -0.001 -0.000 0.015 0.005 -0.011 4.334 0.011 -0.012 -0.003 0.005 -2.755 -0.006 0.009 0.862 -0.143 0.001 -0.326 0.000 0.000 -0.230 0.006 0.011 4.016 0.002 0.058 -0.002 -0.006 -2.214 -0.000 0.006 -0.001 0.000 -0.001 -0.265 -0.000 -0.001 -0.223 -0.012 0.002 3.147 0.001 0.046 0.009 -0.000 -2.117 -0.005 0.000 -0.050 0.001 0.000 0.003 -2.112 0.001 -0.003 0.058 0.001 2.711 -0.001 0.001 0.071 -0.001 -0.001 0.000 -0.000 -0.000 0.051 0.000 0.001 -2.229 0.005 -0.002 0.046 -0.001 2.247 0.000 -0.000 0.074 0.005 -0.001 0.250 0.002 0.000 -0.017 -0.003 0.005 -2.755 -0.006 0.009 0.001 0.000 2.950 0.003 -0.007 -0.749 0.099 -0.000 0.380 -0.000 0.000 0.050 -0.002 -0.006 -2.214 -0.000 0.071 -0.000 0.003 2.242 -0.001 -0.004 0.001 -0.000 -0.000 0.251 0.000 0.001 0.054 0.009 -0.000 -2.117 -0.001 0.074 -0.007 -0.001 2.718 0.004 -0.000 0.049 -0.000 -0.000 -0.003 0.002 -0.007 0.862 0.006 -0.005 -0.001 0.005 -0.749 -0.004 0.004 2.317 -0.469 0.002 0.188 -0.001 -0.000 -0.000 0.002 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.001 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.264 0.001 0.000 -0.050 -0.000 0.250 -0.000 -0.000 0.049 0.002 -0.000 0.279 0.000 -0.000 -0.014 0.000 -0.001 -0.326 -0.001 0.001 -0.000 0.002 0.380 -0.000 -0.000 0.188 -0.068 0.000 0.154 -0.000 -0.000 -0.051 -0.000 0.000 -0.265 0.000 0.051 0.000 -0.000 0.251 -0.000 -0.001 0.000 -0.000 -0.000 0.280 0.000 0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.008 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 0.000 -0.009 0.000 -0.000 0.003 -0.000 0.000 0.015 -0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70218 E6 (eV) : -19.9352 E8 (eV) : -17.7670 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388660.40523387870.90513************ -535.46459 -178.62724 42.18907 Hartree399001.60969398378.48164************ -329.29728 -138.13891 65.25626 E(xc) -2990.14384 -2990.75336 -3009.29990 -0.88075 -0.19090 -0.12620 Local ************************805609.35229 844.41746 317.32482 -112.53541 n-local 307.23504 307.58327 242.11772 -0.48861 0.09870 0.55752 augment 3335.54598 3335.34190 3452.14022 0.78189 -0.47621 0.13444 Kinetic 9847.45724 9840.80756 10191.51110 22.41754 -4.73869 7.23162 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67375 -39.61199 -26.68571 0.02387 0.01851 -0.01584 ------------------------------------------------------------------------------------- Total -69.76321 -68.23250 5.07319 1.50953 -4.72992 2.69147 in kB -36.14132 -35.34832 2.62820 0.78202 -2.45037 1.39433 external pressure = -22.95 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.714E+00 0.313E+00 0.287E+04 0.702E+00 -.275E+00 -.287E+04 0.158E-01 -.389E-01 -.100E+01 -.202E-03 -.189E-02 0.271E-01 0.166E+00 -.130E+01 0.287E+04 -.155E+00 0.130E+01 -.287E+04 -.827E-02 0.261E-02 -.100E+01 -.363E-03 -.157E-03 0.274E-01 -.196E-01 -.527E+00 0.287E+04 0.396E-01 0.545E+00 -.287E+04 -.171E-01 -.169E-01 -.104E+01 -.528E-02 -.494E-02 0.295E-01 0.730E+00 -.215E+01 0.287E+04 -.721E+00 0.215E+01 -.287E+04 -.468E-02 -.365E-03 -.104E+01 -.539E-02 -.230E-02 0.294E-01 0.371E+00 0.185E+01 0.287E+04 -.381E+00 -.183E+01 -.287E+04 0.172E-01 -.213E-01 -.104E+01 -.573E-03 -.778E-03 0.278E-01 0.722E-01 0.622E+00 0.287E+04 -.649E-01 -.623E+00 -.286E+04 -.224E-02 -.239E-03 -.109E+01 -.527E-02 -.151E-02 0.310E-01 -.899E+00 0.234E+01 0.287E+04 0.900E+00 -.231E+01 -.287E+04 0.386E-02 -.329E-01 -.106E+01 -.558E-02 -.367E-02 0.301E-01 0.986E+00 0.436E-01 0.287E+04 -.979E+00 -.574E-01 -.287E+04 -.559E-02 0.159E-01 -.107E+01 -.142E-02 0.133E-02 0.291E-01 -.150E+00 -.204E+01 0.287E+04 0.139E+00 0.204E+01 -.287E+04 0.136E-01 -.171E-02 -.102E+01 0.290E-03 0.134E-02 0.313E-01 0.275E-01 -.496E+00 0.287E+04 -.551E-01 0.525E+00 -.287E+04 0.258E-01 -.317E-01 -.101E+01 0.479E-02 0.139E-02 0.278E-01 -.100E+01 -.121E+01 0.287E+04 0.977E+00 0.119E+01 -.287E+04 0.203E-01 0.506E-02 -.990E+00 0.548E-02 0.360E-02 0.294E-01 0.536E+00 -.923E+00 0.288E+04 -.543E+00 0.956E+00 -.288E+04 0.757E-02 -.363E-01 -.104E+01 0.698E-03 -.143E-02 0.307E-01 -.999E+00 0.815E+00 0.287E+04 0.100E+01 -.841E+00 -.287E+04 -.232E-02 0.246E-01 -.106E+01 0.713E-03 0.174E-02 0.323E-01 -.352E+00 0.168E+01 0.287E+04 0.358E+00 -.167E+01 -.287E+04 -.108E-01 -.149E-01 -.103E+01 0.139E-02 0.179E-03 0.333E-01 -.145E+00 0.758E+00 0.287E+04 0.144E+00 -.775E+00 -.287E+04 -.353E-02 0.129E-01 -.988E+00 0.601E-02 0.392E-02 0.321E-01 0.957E+00 0.123E+01 0.287E+04 -.966E+00 -.122E+01 -.287E+04 0.658E-02 -.954E-02 -.102E+01 0.474E-02 0.323E-02 0.310E-01 0.276E+00 -.214E+01 0.106E+04 -.286E+00 0.215E+01 -.106E+04 0.106E-01 -.164E-01 -.370E+00 0.351E-02 0.234E-02 0.203E+00 -.220E+01 0.372E+00 0.107E+04 0.221E+01 -.331E+00 -.107E+04 -.730E-02 -.374E-01 -.427E+00 -.446E-02 -.459E-02 0.206E+00 -.259E+01 -.314E+01 0.107E+04 0.261E+01 0.316E+01 -.107E+04 -.170E-01 -.203E-01 -.383E+00 -.347E-02 -.371E-02 0.205E+00 0.349E+01 0.852E+00 0.107E+04 -.349E+01 -.815E+00 -.107E+04 -.271E-03 -.338E-01 -.326E+00 0.541E-02 -.158E-02 0.204E+00 0.105E-01 0.112E+01 0.106E+04 -.825E-02 -.113E+01 -.106E+04 -.632E-02 0.869E-02 -.382E+00 0.482E-02 0.606E-02 0.205E+00 0.337E+01 0.440E+01 0.106E+04 -.328E+01 -.438E+01 -.106E+04 -.921E-01 -.190E-01 -.469E+00 0.570E-02 0.443E-02 0.208E+00 0.112E+00 -.215E+01 0.106E+04 -.799E-01 0.216E+01 -.106E+04 -.321E-01 -.171E-01 -.358E+00 -.294E-02 0.153E-02 0.204E+00 0.427E+00 0.246E+01 0.106E+04 -.355E+00 -.244E+01 -.106E+04 -.696E-01 -.106E-01 -.459E+00 -.284E-02 -.109E-02 0.207E+00 -.342E+01 0.206E+00 0.108E+04 0.341E+01 -.167E+00 -.108E+04 0.110E-01 -.287E-01 -.378E+00 -.590E-02 -.505E-02 0.205E+00 -.496E+00 -.568E+01 0.107E+04 0.493E+00 0.566E+01 -.107E+04 0.122E-01 0.224E-01 -.348E+00 -.409E-02 -.553E-02 0.202E+00 0.213E+01 0.765E+00 0.108E+04 -.214E+01 -.767E+00 -.108E+04 0.853E-02 0.143E-01 -.308E+00 0.494E-02 -.242E-02 0.204E+00 0.261E+01 -.468E+01 0.107E+04 -.263E+01 0.466E+01 -.107E+04 0.192E-01 0.154E-01 -.349E+00 0.407E-02 0.492E-03 0.200E+00 -.298E+01 0.387E+01 0.106E+04 0.295E+01 -.387E+01 -.106E+04 0.342E-01 0.904E-02 -.406E+00 -.500E-02 -.167E-02 0.205E+00 -.213E-01 0.591E+00 0.106E+04 -.118E-01 -.616E+00 -.106E+04 0.369E-01 0.199E-01 -.420E+00 0.269E-02 0.587E-02 0.203E+00 -.267E+00 0.580E+01 0.106E+04 0.225E+00 -.581E+01 -.106E+04 0.441E-01 0.152E-01 -.403E+00 0.217E-02 0.411E-02 0.206E+00 -.992E-01 -.269E+01 0.105E+04 0.975E-01 0.261E+01 -.105E+04 0.857E-02 0.761E-01 -.485E+00 -.454E-02 0.108E-02 0.204E+00 0.103E+02 0.174E+02 -.753E+03 -.103E+02 -.173E+02 0.753E+03 -.771E-01 -.151E-01 0.190E+00 0.456E-02 0.224E-02 0.249E+00 0.143E+02 -.556E+01 -.736E+03 -.143E+02 0.555E+01 0.735E+03 0.297E-01 0.193E-01 0.372E+00 0.538E-02 -.552E-02 0.250E+00 0.901E+01 0.919E+01 -.773E+03 -.901E+01 -.918E+01 0.773E+03 0.191E-01 0.312E-02 0.357E+00 0.107E-02 -.193E-03 0.252E+00 0.210E+01 -.441E+01 -.768E+03 -.213E+01 0.439E+01 0.768E+03 0.305E-01 0.307E-01 0.409E+00 -.194E-02 -.555E-02 0.254E+00 0.229E+01 0.139E+02 -.782E+03 -.229E+01 -.140E+02 0.781E+03 -.172E-02 0.288E-01 0.367E+00 0.293E-02 0.838E-02 0.247E+00 -.398E+01 -.548E+01 -.784E+03 0.398E+01 0.549E+01 0.784E+03 0.224E-02 0.692E-02 0.404E+00 -.727E-03 -.312E-03 0.251E+00 0.248E+01 0.624E+01 -.785E+03 -.248E+01 -.627E+01 0.785E+03 0.513E-02 0.284E-01 0.384E+00 0.207E-02 0.638E-02 0.249E+00 0.684E+01 -.587E+01 -.776E+03 -.682E+01 0.594E+01 0.775E+03 -.185E-01 -.693E-01 0.415E+00 0.200E-02 0.356E-02 0.247E+00 -.154E+02 -.838E+01 -.745E+03 0.154E+02 0.837E+01 0.745E+03 -.675E-02 0.200E-01 0.345E+00 -.548E-02 -.692E-02 0.257E+00 -.812E+01 0.143E+02 -.741E+03 0.819E+01 -.143E+02 0.741E+03 -.861E-01 0.348E-01 0.387E+00 -.135E-02 0.153E-02 0.253E+00 -.173E+01 -.908E+01 -.717E+03 0.175E+01 0.909E+01 0.716E+03 -.158E-01 -.190E-01 0.288E+00 0.194E-02 -.708E-02 0.253E+00 -.957E+01 0.552E+01 -.770E+03 0.960E+01 -.563E+01 0.769E+03 -.316E-01 0.128E+00 0.447E+00 -.430E-02 -.115E-02 0.255E+00 -.654E+01 -.150E+02 -.755E+03 0.653E+01 0.151E+02 0.754E+03 0.230E-01 -.130E+00 0.507E+00 -.219E-02 -.511E-02 0.253E+00 -.170E+01 -.941E+00 -.789E+03 0.170E+01 0.944E+00 0.789E+03 0.110E-01 -.500E-02 0.349E+00 -.398E-02 0.422E-02 0.249E+00 0.378E+01 -.179E+02 -.768E+03 -.379E+01 0.179E+02 0.768E+03 0.120E-01 0.165E-01 0.309E+00 0.884E-03 -.379E-03 0.247E+00 -.301E+01 0.658E+01 -.785E+03 0.302E+01 -.658E+01 0.784E+03 -.167E-01 0.712E-02 0.369E+00 -.101E-02 0.630E-02 0.248E+00 0.144E+02 0.565E+02 -.241E+04 -.148E+02 -.572E+02 0.241E+04 0.325E+00 0.726E+00 0.216E+01 0.906E-02 0.272E-02 0.171E+00 0.243E+02 0.591E+02 -.261E+04 -.243E+02 -.593E+02 0.261E+04 0.370E-01 0.258E+00 0.902E+00 0.761E-02 0.112E-01 0.150E+00 0.656E+02 0.541E+02 -.251E+04 -.662E+02 -.548E+02 0.251E+04 0.595E+00 0.776E+00 0.226E+01 0.761E-02 0.566E-03 0.152E+00 -.121E+02 0.661E+02 -.258E+04 0.121E+02 -.662E+02 0.258E+04 -.280E-01 0.126E+00 0.793E+00 0.817E-03 0.164E-01 0.157E+00 0.205E+02 -.798E+02 -.246E+04 -.203E+02 0.806E+02 0.246E+04 -.267E+00 -.800E+00 0.187E+01 0.987E-02 -.109E-01 0.158E+00 0.102E+02 -.230E+02 -.263E+04 -.102E+02 0.230E+02 0.263E+04 0.670E-01 -.513E-01 0.822E+00 0.144E-02 0.457E-02 0.145E+00 0.492E+02 -.299E+02 -.257E+04 -.496E+02 0.302E+02 0.257E+04 0.349E+00 -.230E+00 0.114E+01 0.890E-03 -.666E-02 0.149E+00 0.771E+01 0.729E+01 -.264E+04 -.773E+01 -.728E+01 0.264E+04 0.190E-01 -.201E-02 0.915E+00 0.190E-03 0.458E-02 0.145E+00 0.122E+02 0.196E+02 -.264E+04 -.123E+02 -.197E+02 0.264E+04 0.488E-01 0.120E+00 0.909E+00 -.130E-02 0.611E-02 0.143E+00 0.651E+00 0.116E+02 -.262E+04 -.713E+00 -.116E+02 0.262E+04 0.670E-01 0.239E-01 0.945E+00 -.719E-02 -.119E-02 0.147E+00 -.251E+02 0.202E+02 -.263E+04 0.251E+02 -.202E+02 0.263E+04 0.544E-02 0.706E-01 0.877E+00 -.717E-02 0.102E-01 0.147E+00 -.764E+02 0.220E+02 -.251E+04 0.769E+02 -.222E+02 0.251E+04 -.409E+00 0.174E+00 0.845E+00 -.100E-01 0.902E-03 0.167E+00 -.112E+02 -.196E+02 -.264E+04 0.112E+02 0.196E+02 0.264E+04 -.536E-01 -.687E-01 0.883E+00 -.181E-02 -.525E-02 0.146E+00 -.415E+02 -.833E+02 -.247E+04 0.419E+02 0.837E+02 0.247E+04 -.363E+00 -.324E+00 0.259E+00 -.158E-02 -.162E-01 0.165E+00 -.643E+01 -.471E+02 -.262E+04 0.647E+01 0.472E+02 0.262E+04 -.367E-01 -.121E+00 0.857E+00 0.149E-03 -.533E-02 0.147E+00 -.331E+02 -.298E+02 -.262E+04 0.331E+02 0.299E+02 0.261E+04 -.311E-01 -.419E-01 0.894E+00 -.959E-02 -.111E-01 0.150E+00 -.414E+02 0.701E+02 -.272E+03 0.436E+02 -.731E+02 0.272E+03 -.294E+01 0.546E+01 -.725E-01 -.839E-03 0.312E-03 0.194E-01 -.447E+02 -.662E+02 -.262E+03 0.485E+02 0.719E+02 0.257E+03 -.333E+01 -.536E+01 0.479E+01 -.126E-02 -.446E-02 0.119E-01 -.383E+02 0.285E+02 -.308E+03 0.450E+02 -.311E+02 0.310E+03 -.706E+01 0.296E+01 -.181E+01 0.660E-02 -.184E-02 0.115E-01 0.169E+02 -.937E+02 -.321E+03 -.169E+02 0.101E+03 0.323E+03 -.173E-01 -.785E+01 -.161E+01 0.413E-02 -.361E-02 0.552E-02 -.196E+02 -.694E+02 -.172E+04 -.826E+01 0.726E+02 0.175E+04 0.275E+02 -.486E+01 -.249E+02 0.218E-02 -.282E-01 0.990E-01 0.169E+03 0.365E+01 -.182E+04 -.203E+03 -.279E+02 0.181E+04 0.344E+02 0.243E+02 0.134E+02 0.300E-01 -.101E-01 0.416E-01 -.259E+03 0.160E+03 -.159E+04 0.290E+03 -.174E+03 0.158E+04 -.330E+02 0.146E+02 0.183E+02 -.791E-01 0.388E-01 0.543E-01 0.217E+03 -.128E+03 -.160E+04 -.258E+03 0.155E+03 0.159E+04 0.411E+02 -.267E+02 0.740E+01 0.906E-01 -.594E-01 0.126E-01 -.602E+02 0.872E+02 -.169E+04 0.602E+02 -.892E+02 0.171E+04 0.339E+01 0.717E-01 -.129E+02 -.782E-03 0.261E-02 -.332E-01 ----------------------------------------------------------------------------------------------- -.604E+02 -.302E+01 -.136E+02 0.540E-12 -.171E-12 0.114E-11 0.603E+02 0.309E+01 0.315E+01 0.505E-01 -.645E-01 0.104E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00271 6.36682 0.01935 0.003694 -0.002406 -0.006895 9.61911 8.76683 0.01437 0.002551 -0.003562 0.003623 8.23343 6.36727 0.01872 -0.002278 -0.003619 -0.023721 6.84518 8.76772 0.02376 -0.001162 -0.002858 -0.012934 12.38790 3.96493 0.02082 0.006111 -0.002414 -0.009551 11.00488 1.56272 0.02949 -0.000169 -0.002270 -0.003947 9.61900 3.96474 0.02180 -0.000512 -0.004066 -0.017266 2.69047 1.56581 0.02245 -0.000104 0.003327 0.006228 15.16014 8.76679 0.02770 0.003568 -0.002391 -0.005864 13.77217 6.36773 0.01577 0.002954 -0.001304 -0.006241 12.38792 8.76577 0.02095 0.003265 -0.003150 0.002541 5.45902 6.36713 0.01441 0.001235 -0.004578 -0.011317 8.23152 1.56191 0.02568 0.000662 0.000381 -0.003692 6.84750 3.96343 0.01852 -0.002700 -0.000338 -0.012344 5.46044 1.56361 0.02707 0.001639 -0.001131 -0.003052 4.07384 3.96374 0.01866 0.002543 0.001028 -0.014246 12.38886 7.16201 2.31757 0.003779 -0.003086 -0.002431 11.00607 4.75880 2.31599 0.001142 -0.000082 -0.020186 9.62039 7.16500 2.31299 -0.000767 -0.002692 -0.010523 13.77510 4.76106 2.30850 0.008435 0.001887 0.003827 11.00520 9.56127 2.32230 0.000727 0.000752 0.000358 4.08152 2.36399 2.32546 0.001842 0.006814 -0.008331 8.23682 9.56768 2.31297 -0.003188 -0.002392 -0.002959 12.39636 2.35959 2.32237 0.000119 0.012042 0.004193 8.23421 4.76015 2.30860 -0.003703 0.005114 -0.018906 6.84477 7.16274 2.30844 0.005181 0.000236 -0.006051 5.46073 4.75923 2.30578 0.001397 0.010228 -0.003516 15.16034 7.16039 2.31318 0.002641 -0.000978 -0.003919 9.62039 2.35662 2.31935 -0.002340 0.006997 -0.005082 13.77381 9.56160 2.32518 0.006470 0.000197 -0.005484 6.84695 2.36040 2.32210 0.004394 0.003706 -0.010380 16.54837 9.55875 2.33023 0.002267 0.000629 -0.006991 5.46520 3.15688 4.58066 -0.003437 0.002685 -0.017503 4.07037 5.55511 4.55296 0.008590 0.006969 0.002154 2.68899 3.15508 4.57907 0.018772 0.008946 0.014719 12.38634 5.55246 4.57007 0.004076 0.005072 -0.012126 6.84608 0.75706 4.58714 0.004789 0.006537 -0.007989 11.00366 7.95901 4.58114 0.003011 0.009216 -0.016078 4.07551 0.76129 4.58389 0.001021 -0.000118 -0.008567 13.77588 7.96434 4.57524 0.000313 -0.003244 -0.005168 9.62604 5.55569 4.56156 -0.004534 0.004332 -0.021235 8.24285 3.15186 4.56575 -0.023610 0.014906 -0.001647 6.85011 5.56035 4.54771 0.005246 -0.012835 -0.006851 11.01158 3.14514 4.57476 -0.005880 0.016918 -0.014352 8.23203 7.97791 4.55699 0.005663 -0.005326 -0.011716 1.30404 0.75901 4.58671 0.002780 0.001475 -0.016667 5.46098 7.95961 4.57993 0.002314 0.002855 -0.025361 9.62100 0.75483 4.58865 -0.005906 0.008493 -0.011626 6.84668 3.94638 6.83428 -0.013534 0.033589 0.000453 5.45546 1.54429 6.88898 0.016305 0.022148 -0.009770 4.05125 3.95208 6.85442 0.045315 0.020152 0.000489 8.23352 1.54882 6.88398 0.004031 0.023504 -0.006932 5.46024 6.36342 6.83030 0.010534 0.017740 -0.051120 15.15675 8.75754 6.89031 0.006992 0.001004 -0.011326 13.75851 6.36383 6.84346 0.004482 0.007746 0.002664 12.38728 8.75714 6.88752 0.002678 0.011972 -0.011965 2.68259 1.54947 6.88918 0.008410 0.004661 -0.016453 12.38318 3.95290 6.87971 -0.000844 0.008801 -0.021046 11.00273 1.55048 6.89318 -0.003425 0.011284 -0.028142 9.63664 3.95128 6.85463 0.005049 -0.004547 -0.091066 9.62009 8.76314 6.88204 -0.006767 -0.011197 -0.023628 8.25311 6.38342 6.81368 -0.007110 0.053964 -0.136754 6.84907 8.76263 6.88391 0.002986 -0.013483 -0.024661 11.00626 6.35883 6.88014 -0.010907 -0.003069 -0.036769 8.22892 3.84247 9.35212 -0.775573 2.484990 -0.364394 8.12471 5.39358 8.75839 0.500392 0.331662 -0.581903 5.56407 4.83018 9.52668 -0.282446 0.384759 -0.125147 4.69586 6.13996 9.49610 -0.008379 -0.323226 -0.022311 7.70738 4.75668 9.36504 -0.420715 -1.724024 -1.124548 4.66545 5.17885 9.29238 0.250205 0.008588 0.208568 8.76496 3.55233 10.92245 -2.462339 0.315896 2.594339 6.41375 4.84880 11.47854 -0.299594 0.125584 -0.557936 7.59476 4.08799 11.78355 3.371355 -1.865402 0.814427 ----------------------------------------------------------------------------------- total drift: -0.000633 0.001456 -0.005672 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.6347908740 eV energy without entropy= -453.6334593974 energy(sigma->0) = -453.63434705 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.203 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.792 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.365 0.273 7.199 7.837 27 0.366 0.274 7.199 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.836 31 0.366 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.192 7.833 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.198 7.836 49 0.366 0.216 7.213 7.795 50 0.374 0.213 7.206 7.794 51 0.364 0.212 7.208 7.785 52 0.375 0.214 7.204 7.794 53 0.368 0.216 7.213 7.797 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.202 7.792 58 0.376 0.215 7.203 7.793 59 0.375 0.215 7.202 7.792 60 0.376 0.216 7.213 7.805 61 0.376 0.216 7.200 7.793 62 0.383 0.225 7.221 7.829 63 0.375 0.214 7.203 7.793 64 0.376 0.215 7.202 7.793 65 1.073 0.600 0.320 1.993 66 1.195 0.709 0.362 2.265 67 1.146 0.631 0.340 2.117 68 1.169 0.617 0.344 2.130 69 0.149 0.639 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.157 0.613 0.000 0.770 72 0.156 0.622 0.000 0.778 73 0.530 0.676 0.101 1.307 -------------------------------------------------- tot 29.41 21.36 462.34 513.11 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 0.000 0.000 -0.000 -0.000 68 -0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 -0.000 -0.000 70 -0.000 -0.000 -0.000 -0.000 71 0.000 -0.000 -0.000 -0.000 72 0.000 -0.000 -0.000 -0.000 73 0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6007.560 User time (sec): 4833.741 System time (sec): 1173.818 Elapsed time (sec): 6011.335 Maximum memory used (kb): 204748. Average memory used (kb): N/A Minor page faults: 601122 Major page faults: 6 Voluntary context switches: 3324