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 2024.09.25 20:33:49 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 0.665 0.666 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.81 2 0.415 0.916 0.999- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.81 19 2.81 3 0.415 0.666 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.81 4 0.165 0.916 0.999- 6 2.77 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 32 2.80 26 2.80 23 2.81 5 0.915 0.416 1.000- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.80 24 2.81 20 2.82 6 0.915 0.166 0.999- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.83 7 0.665 0.416 0.999- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.81 18 2.81 8 0.165 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.80 24 2.80 22 2.82 9 0.915 0.916 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.81 32 2.81 28 2.81 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.80 17 2.80 20 2.82 11 0.665 0.916 0.999- 10 2.77 15 2.77 9 2.77 2 2.77 1 2.77 13 2.77 30 2.81 21 2.81 17 2.81 12 0.165 0.666 0.999- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.81 13 0.665 0.166 0.999- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.81 31 2.81 14 0.415 0.416 0.999- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.80 31 2.80 27 2.81 15 0.415 0.166 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.82 16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.81 22 2.81 17 0.749 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.81 18 0.749 0.499 0.079- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.80 1 2.80 7 2.81 19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.76 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 23 2.77 1 2.81 3 2.81 2 2.81 20 0.999 0.499 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78 35 2.78 16 2.81 5 2.82 10 2.82 21 0.499 0.999 0.079- 38 2.76 37 2.76 39 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.81 11 2.81 22 0.248 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77 21 2.78 16 2.81 8 2.82 15 2.82 23 0.249 0.999 0.079- 45 2.76 46 2.76 39 2.76 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.80 2 2.80 4 2.81 24 0.999 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.81 6 2.83 25 0.499 0.499 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 29 2.77 31 2.77 27 2.78 14 2.80 3 2.80 7 2.80 26 0.249 0.749 0.079- 43 2.75 47 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.80 27 0.248 0.499 0.079- 43 2.75 20 2.76 22 2.76 34 2.76 31 2.77 33 2.77 28 2.77 25 2.78 26 2.78 16 2.80 14 2.81 12 2.81 28 0.999 0.748 0.079- 47 2.75 40 2.76 27 2.77 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78 32 2.78 10 2.80 12 2.80 9 2.81 29 0.749 0.249 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.80 13 2.81 7 2.81 30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.78 17 2.78 28 2.78 13 2.80 9 2.81 11 2.81 31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 33 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.999 0.999 0.079- 47 2.75 46 2.77 29 2.77 48 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 4 2.80 9 2.81 33 0.331 0.332 0.157- 35 2.74 49 2.75 22 2.75 34 2.76 27 2.77 39 2.77 31 2.77 37 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.76 28 2.77 36 2.77 43 2.78 40 2.78 53 2.78 47 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78 58 2.79 24 2.79 57 2.79 51 2.80 36 0.832 0.582 0.156- 20 2.76 18 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.082 0.156- 22 2.76 21 2.76 23 2.76 45 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.80 56 2.81 41 0.583 0.582 0.156- 18 2.76 19 2.76 25 2.77 36 2.77 43 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 64 2.80 62 2.80 42 0.583 0.331 0.156- 29 2.75 49 2.75 31 2.75 25 2.76 48 2.76 37 2.76 41 2.77 44 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.583 0.156- 27 2.75 26 2.75 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.76 48 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 23 2.76 26 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.082 0.083 0.156- 24 2.75 44 2.76 23 2.76 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77 35 2.78 57 2.80 63 2.80 59 2.80 47 0.082 0.833 0.156- 32 2.75 28 2.75 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.75 60 2.76 43 2.76 52 2.77 62 2.77 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 35 2.80 49 2.80 53 2.81 33 2.84 34 2.84 52 0.666 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.166 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 55 2.80 49 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.79 34 2.80 53 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.76 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.75 64 2.76 59 2.77 51 2.78 35 2.79 55 2.79 44 2.79 57 2.80 36 2.80 59 0.916 0.165 0.236- 54 2.76 58 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.416 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.80 62 0.416 0.665 0.236- 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 49 2.77 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.498 0.359 0.323- 69 0.99 66 1.57 67 2.41 49 2.73 66 0.411 0.521 0.315- 69 0.99 65 1.57 67 2.32 49 2.65 67 0.252 0.444 0.322- 70 1.01 68 1.58 66 2.32 65 2.41 51 2.71 68 0.088 0.540 0.320- 70 0.98 67 1.58 51 2.67 69 0.406 0.441 0.329- 65 0.99 66 0.99 70 0.163 0.443 0.316- 68 0.98 67 1.01 71 0.549 0.458 0.406- 72 0.297 0.586 0.421- 73 0.423 0.455 0.414- 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 : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665063410 0.665805970 0.999517850 0.415277470 0.915593050 0.999472550 0.415241630 0.665832390 0.999462700 0.165127640 0.915833500 0.999288270 0.915206630 0.415659820 0.999745280 0.915068990 0.165768290 0.999433940 0.665297400 0.415612670 0.999363740 0.165155680 0.165819150 0.999779930 0.914969170 0.915978810 0.999319130 0.915024440 0.665814900 0.999582810 0.665180310 0.915710540 0.999375410 0.165106840 0.665845300 0.999464740 0.665433250 0.165572060 0.999403120 0.415302110 0.415610600 0.999483840 0.415269150 0.165576940 0.999684020 0.165136240 0.415632590 0.999665980 0.748709150 0.748695300 0.078790090 0.748803460 0.499043960 0.078776770 0.498741580 0.748893030 0.078921490 0.999320210 0.498565040 0.079389840 0.498500210 0.998864590 0.078808300 0.248286500 0.249567010 0.079451870 0.248863210 0.999113100 0.078716990 0.999453250 0.249628600 0.079249770 0.498731420 0.499028070 0.078544800 0.248702730 0.749118700 0.078562790 0.248370560 0.498729030 0.078947370 0.998883200 0.748368280 0.078685140 0.749023650 0.248841580 0.078749960 0.748592450 0.999204750 0.078708140 0.497889430 0.249199920 0.078805900 0.998539970 0.999466020 0.078568750 0.330915200 0.332309330 0.156689740 0.082404490 0.581791170 0.156713980 0.083135890 0.332928840 0.157776870 0.832082960 0.581941930 0.156446260 0.582293070 0.082279920 0.156198170 0.582490470 0.832034830 0.156254980 0.332276340 0.081666940 0.156474380 0.832343990 0.832390200 0.155989360 0.582600450 0.581517090 0.156238820 0.582926590 0.331349470 0.155782270 0.332277220 0.582670580 0.155798060 0.832905890 0.331676190 0.156220920 0.331937620 0.832327780 0.156133610 0.082052320 0.082539920 0.156216190 0.081504280 0.832951910 0.155712330 0.832337520 0.082213350 0.156357060 0.417134380 0.414753680 0.233067470 0.417017790 0.163095340 0.235255150 0.164422670 0.415119930 0.237538030 0.666160550 0.164657790 0.235663420 0.165516730 0.667470130 0.234436440 0.915583260 0.915482060 0.235321840 0.913611260 0.666962970 0.235098970 0.665870740 0.914933440 0.235368460 0.166020060 0.163143440 0.235653890 0.913766090 0.415163140 0.235615150 0.915681330 0.164808800 0.235529850 0.666025150 0.414917540 0.235403380 0.416083370 0.914413070 0.235443280 0.416212490 0.665199010 0.235585120 0.165919870 0.915010720 0.235212290 0.665353780 0.665153040 0.235504510 0.498287290 0.358753250 0.322938720 0.411060330 0.520721020 0.315481750 0.251762460 0.443670570 0.321668460 0.088436660 0.539605540 0.319623400 0.405680280 0.440858130 0.328748410 0.162637780 0.442647420 0.315811190 0.549359440 0.458329990 0.405583790 0.297178360 0.586317560 0.421033760 0.422626450 0.454548800 0.414470360 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 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 13.205630 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66506341 0.66580597 0.99951785 0.41527747 0.91559305 0.99947255 0.41524163 0.66583239 0.99946270 0.16512764 0.91583350 0.99928827 0.91520663 0.41565982 0.99974528 0.91506899 0.16576829 0.99943394 0.66529740 0.41561267 0.99936374 0.16515568 0.16581915 0.99977993 0.91496917 0.91597881 0.99931913 0.91502444 0.66581490 0.99958281 0.66518031 0.91571054 0.99937541 0.16510684 0.66584530 0.99946474 0.66543325 0.16557206 0.99940312 0.41530211 0.41561060 0.99948384 0.41526915 0.16557694 0.99968402 0.16513624 0.41563259 0.99966598 0.74870915 0.74869530 0.07879009 0.74880346 0.49904396 0.07877677 0.49874158 0.74889303 0.07892149 0.99932021 0.49856504 0.07938984 0.49850021 0.99886459 0.07880830 0.24828650 0.24956701 0.07945187 0.24886321 0.99911310 0.07871699 0.99945325 0.24962860 0.07924977 0.49873142 0.49902807 0.07854480 0.24870273 0.74911870 0.07856279 0.24837056 0.49872903 0.07894737 0.99888320 0.74836828 0.07868514 0.74902365 0.24884158 0.07874996 0.74859245 0.99920475 0.07870814 0.49788943 0.24919992 0.07880590 0.99853997 0.99946602 0.07856875 0.33091520 0.33230933 0.15668974 0.08240449 0.58179117 0.15671398 0.08313589 0.33292884 0.15777687 0.83208296 0.58194193 0.15644626 0.58229307 0.08227992 0.15619817 0.58249047 0.83203483 0.15625498 0.33227634 0.08166694 0.15647438 0.83234399 0.83239020 0.15598936 0.58260045 0.58151709 0.15623882 0.58292659 0.33134947 0.15578227 0.33227722 0.58267058 0.15579806 0.83290589 0.33167619 0.15622092 0.33193762 0.83232778 0.15613361 0.08205232 0.08253992 0.15621619 0.08150428 0.83295191 0.15571233 0.83233752 0.08221335 0.15635706 0.41713438 0.41475368 0.23306747 0.41701779 0.16309534 0.23525515 0.16442267 0.41511993 0.23753803 0.66616055 0.16465779 0.23566342 0.16551673 0.66747013 0.23443644 0.91558326 0.91548206 0.23532184 0.91361126 0.66696297 0.23509897 0.66587074 0.91493344 0.23536846 0.16602006 0.16314344 0.23565389 0.91376609 0.41516314 0.23561515 0.91568133 0.16480880 0.23552985 0.66602515 0.41491754 0.23540338 0.41608337 0.91441307 0.23544328 0.41621249 0.66519901 0.23558512 0.16591987 0.91501072 0.23521229 0.66535378 0.66515304 0.23550451 0.49828729 0.35875325 0.32293872 0.41106033 0.52072102 0.31548175 0.25176246 0.44367057 0.32166846 0.08843666 0.53960554 0.31962340 0.40568028 0.44085813 0.32874841 0.16263778 0.44264742 0.31581119 0.54935944 0.45832999 0.40558379 0.29717836 0.58631756 0.42103376 0.42262645 0.45454880 0.41447036 position of ions in cartesian coordinates (Angst): 11.06435341 6.39276061 29.03840274 9.67968386 8.79110048 29.03708667 8.29475082 6.39301428 29.03680050 6.90763068 8.79340917 29.03173289 12.45099359 3.99097311 29.04501013 11.06420642 1.59163036 29.03596495 9.68001362 3.99052040 29.03392547 2.75027462 1.59211869 29.04601680 15.22185412 8.79480437 29.03262945 13.83569581 6.39284635 29.04028998 12.45098291 8.79222857 29.03426452 5.52160302 6.39313824 29.03685977 8.29543219 1.58974625 29.03506956 6.90832941 3.99050052 29.03741467 5.52191493 1.58979310 29.04323038 4.13488737 3.99071166 29.04270627 12.45121819 7.18862557 2.28904203 11.06833411 4.79158901 2.28865505 9.68094889 7.19052408 2.29285951 13.84313335 4.78699064 2.30646621 11.06397765 9.59063525 2.28957107 4.13618976 2.39622686 2.30826833 8.29765484 9.59302133 2.28691830 12.46464168 2.39681822 2.30239684 8.29572237 4.79143644 2.28191576 6.91004420 7.19269086 2.28243841 5.51833888 4.78856520 2.29361139 15.22306000 7.18548568 2.28599298 9.68379099 2.38926162 2.28787615 13.83861092 9.59390131 2.28666118 6.90147749 2.39270223 2.28950135 16.61120237 9.59640990 2.28261157 5.51096378 3.19068030 4.55221463 4.13874050 5.58608940 4.55291886 2.76729361 3.19662855 4.58379837 12.45118632 5.58753693 4.54514094 6.91193954 0.79001369 4.53793333 11.07035684 7.98881315 4.53958380 4.13663108 0.78412814 4.54595790 13.84242776 7.99222525 4.53186690 9.68284365 5.58345782 4.53911431 8.29966788 3.18146417 4.52585043 6.91392939 5.59453309 4.52630917 11.07297449 3.18460119 4.53859427 8.29412645 7.99162592 4.53605771 1.36726176 0.79251009 4.53845686 5.52105693 7.99761852 4.52381851 9.68378828 0.78937452 4.54254947 6.92389331 3.98227278 6.77117178 5.52754530 1.56596593 6.83472916 4.12413418 3.98578934 6.90105232 8.29842748 1.58096785 6.84659038 5.53515460 6.40873910 6.81094366 15.22590877 8.79003481 6.83666666 13.82639229 6.40386959 6.83019175 12.45432983 8.78476721 6.83802109 2.74502525 1.56642776 6.84631352 12.43226914 3.98620422 6.84518802 11.06567649 1.58241778 6.84270985 9.68422869 3.98384608 6.83903560 9.68207764 8.77977086 6.84019479 8.30200353 6.38693286 6.84431558 6.91185302 8.78550922 6.83348397 11.06395322 6.38649148 6.84197367 7.51319192 3.44458258 9.38214821 7.44397556 4.99972210 9.16550526 5.25073073 4.25991936 9.34524410 3.97176464 5.18104252 9.28583018 6.94161156 4.23291562 9.55093371 4.25694255 4.25009555 9.17507629 8.63142239 4.40067233 11.78318670 6.54500870 5.62954971 12.23204557 7.20538559 4.36436709 12.04136298 -------------------------------------------------------------------------------------------------------- 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 4718 (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 : 9008 total energy-change (2. order) : 0.4214595E+04 (-0.2538101E+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 261, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14404.194453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009969 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64223332 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -400170.33916570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38158185 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00196866 eigenvalues EBANDS = 2459.97420118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4214.59508983 eV energy without entropy = 4214.59312118 energy(sigma->0) = 4214.59443361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4320507E+04 (-0.3926213E+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 261, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14404.194453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009969 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64223332 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -400170.33916570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38158185 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00119985 eigenvalues EBANDS = -1860.53199710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.91187725 eV energy without entropy = -105.91307710 energy(sigma->0) = -105.91227720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3215073E+03 (-0.3006771E+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 261, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14404.194453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009969 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64223332 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -400170.33916570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38158185 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01399833 eigenvalues EBANDS = -2182.05212341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.41920508 eV energy without entropy = -427.43320341 energy(sigma->0) = -427.42387119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8431872E+01 (-0.8334728E+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 261, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14404.194453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009969 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64223332 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -400170.33916570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38158185 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01419174 eigenvalues EBANDS = -2190.48418924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.85107750 eV energy without entropy = -435.86526924 energy(sigma->0) = -435.85580808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2809287E+00 (-0.2801989E+00) number of electron 674.0000008 magnetization 69.8752167 augmentation part 188.3530460 magnetization 53.6331423 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14404.194453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99808E+01 rms(broyden)= 0.99804E+01 rms(prec ) = 0.10056E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64223332 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -400170.33916570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38158185 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01430950 eigenvalues EBANDS = -2190.76523573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.13200623 eV energy without entropy = -436.14631573 energy(sigma->0) = -436.13677606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4871748E+02 (-0.1097854E+02) number of electron 674.0000009 magnetization 66.9540188 augmentation part 199.4025634 magnetization 50.3061364 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.728049 electrons x Angstroem Tr[quadrupol] -14390.558861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015507 eV added-field ion interaction 30.364993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71192E+01 rms(broyden)= 0.71185E+01 rms(prec ) = 0.75367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.00168861 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399307.77724035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16342221 PAW double counting = 52093.45184836 -50385.34488608 entropy T*S EENTRO = 0.01871857 eigenvalues EBANDS = -2950.01042308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.41452494 eV energy without entropy = -387.43324351 energy(sigma->0) = -387.42076447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10954 total energy-change (2. order) :-0.3246636E+03 (-0.3449890E+02) number of electron 674.0000008 magnetization 65.2896479 augmentation part 183.5504998 magnetization 46.7843847 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -5.679409 electrons x Angstroem Tr[quadrupol] -14407.528595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.943658 eV added-field ion interaction -202.982439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13592E+02 rms(broyden)= 0.13592E+02 rms(prec ) = 0.17959E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6540 1.1263 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1149.72610439 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -400222.45552285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.92743656 PAW double counting = 56298.78062307 -54626.00562741 entropy T*S EENTRO = -0.00476785 eigenvalues EBANDS = -2082.12869235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -712.07809960 eV energy without entropy = -712.07333175 energy(sigma->0) = -712.07651032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.2049688E+03 (-0.1154911E+02) number of electron 674.0000009 magnetization 62.5847102 augmentation part 196.5902583 magnetization 49.8099174 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.128361 electrons x Angstroem Tr[quadrupol] -14409.141228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.286314 eV added-field ion interaction 111.807819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91353E+01 rms(broyden)= 0.91350E+01 rms(prec ) = 0.10662E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6625 1.4714 0.3592 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1465.17370723 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399882.56484137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36968967 PAW double counting = 58364.11432493 -56716.79198435 entropy T*S EENTRO = -0.02693010 eigenvalues EBANDS = -2507.46556637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -507.10925353 eV energy without entropy = -507.08232343 energy(sigma->0) = -507.10027683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) : 0.1112591E+03 (-0.6864985E+01) number of electron 674.0000009 magnetization 60.4039198 augmentation part 201.9100083 magnetization 47.6957316 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.552055 electrons x Angstroem Tr[quadrupol] -14385.541075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008916 eV added-field ion interaction 23.024738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48502E+01 rms(broyden)= 0.48500E+01 rms(prec ) = 0.60002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 1.7651 0.5708 0.4118 0.1264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.66802465 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399235.07358780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.15157617 PAW double counting = 61039.24280223 -59420.84481850 entropy T*S EENTRO = 0.00706803 eigenvalues EBANDS = -2930.08352872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.85011713 eV energy without entropy = -395.85718516 energy(sigma->0) = -395.85247314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.1358973E+01 (-0.4232679E+01) number of electron 674.0000009 magnetization 58.7889625 augmentation part 200.5201347 magnetization 44.0451812 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.545642 electrons x Angstroem Tr[quadrupol] -14399.096626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069892 eV added-field ion interaction -64.464602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47948E+01 rms(broyden)= 0.47943E+01 rms(prec ) = 0.66483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6908 1.9352 0.6960 0.1308 0.3459 0.3459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.11770893 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399637.58048162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83046726 PAW double counting = 61477.39087994 -59851.93949658 entropy T*S EENTRO = -0.02732133 eigenvalues EBANDS = -2449.08319368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.20909026 eV energy without entropy = -397.18176893 energy(sigma->0) = -397.19998315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.4467708E+01 (-0.2349683E+01) number of electron 674.0000009 magnetization 56.6953808 augmentation part 200.2257668 magnetization 40.8973871 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.320741 electrons x Angstroem Tr[quadrupol] -14411.908195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003010 eV added-field ion interaction 13.377245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48071E+01 rms(broyden)= 0.48066E+01 rms(prec ) = 0.64324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 2.2765 0.7803 0.4035 0.4035 0.1367 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.02643743 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399877.90767334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30587375 PAW double counting = 61948.39882780 -60324.05786677 entropy T*S EENTRO = 0.01375019 eigenvalues EBANDS = -2283.60307846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.74138258 eV energy without entropy = -392.75513276 energy(sigma->0) = -392.74596597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) : 0.1521266E+02 (-0.8020177E+00) number of electron 674.0000009 magnetization 56.0256026 augmentation part 200.4649114 magnetization 41.5924475 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.760392 electrons x Angstroem Tr[quadrupol] -14404.790183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016915 eV added-field ion interaction 27.176449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29167E+01 rms(broyden)= 0.29166E+01 rms(prec ) = 0.35623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6424 2.0129 0.7293 0.7293 0.3409 0.3409 0.1343 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.81173640 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399745.95110517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.10518128 PAW double counting = 62855.89218200 -61242.09458458 entropy T*S EENTRO = -0.00017777 eigenvalues EBANDS = -2401.37429687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.52871787 eV energy without entropy = -377.52854011 energy(sigma->0) = -377.52865862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10024 total energy-change (2. order) : 0.2298193E+01 (-0.2527781E+00) number of electron 674.0000009 magnetization 55.4359222 augmentation part 200.8909649 magnetization 39.5972985 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.797117 electrons x Angstroem Tr[quadrupol] -14401.732794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018589 eV added-field ion interaction 21.354101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24018E+01 rms(broyden)= 0.24017E+01 rms(prec ) = 0.31014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5907 2.0034 0.6731 0.6731 0.3779 0.3779 0.3016 0.1354 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.98771490 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399671.53409430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.78776525 PAW double counting = 62290.67896885 -60671.71009467 entropy T*S EENTRO = -0.00457016 eigenvalues EBANDS = -2473.51856205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.23052537 eV energy without entropy = -375.22595520 energy(sigma->0) = -375.22900198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.5340568E+00 (-0.1265105E+00) number of electron 674.0000009 magnetization 54.3563573 augmentation part 200.9594251 magnetization 38.6571360 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.746401 electrons x Angstroem Tr[quadrupol] -14399.256426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016299 eV added-field ion interaction 17.768469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15967E+01 rms(broyden)= 0.15967E+01 rms(prec ) = 0.19202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5646 2.0420 0.6271 0.6271 0.5102 0.3576 0.3576 0.1347 0.2125 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.40437227 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399619.14799174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.82303014 PAW double counting = 62217.38692481 -60597.60380275 entropy T*S EENTRO = -0.01612885 eigenvalues EBANDS = -2520.62521925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.69646854 eV energy without entropy = -374.68033970 energy(sigma->0) = -374.69109226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.2369945E+01 (-0.9551917E-01) number of electron 674.0000009 magnetization 52.2792571 augmentation part 200.9997681 magnetization 36.3683929 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.702494 electrons x Angstroem Tr[quadrupol] -14396.276104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014438 eV added-field ion interaction 14.627256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10966E+01 rms(broyden)= 0.10965E+01 rms(prec ) = 0.11399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6034 2.0452 0.6785 0.6785 0.7029 0.7029 0.3465 0.3465 0.1349 0.2086 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.26502104 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399564.85261021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.86233772 PAW double counting = 62343.38107521 -60724.92247411 entropy T*S EENTRO = -0.01020601 eigenvalues EBANDS = -2569.87190449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.06641403 eV energy without entropy = -377.05620802 energy(sigma->0) = -377.06301203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.6390821E+01 (-0.1346071E+00) number of electron 674.0000009 magnetization 49.9601466 augmentation part 200.8827303 magnetization 34.9785849 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.694835 electrons x Angstroem Tr[quadrupol] -14395.368505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014124 eV added-field ion interaction 14.467777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16039E+01 rms(broyden)= 0.16038E+01 rms(prec ) = 0.19498E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 1.8356 0.9992 0.9992 0.7654 0.7654 0.3412 0.3412 0.3416 0.1349 0.2081 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.10585507 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399567.98582101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50688315 PAW double counting = 62388.48341324 -60770.13433414 entropy T*S EENTRO = -0.01969141 eigenvalues EBANDS = -2569.49588685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45723512 eV energy without entropy = -383.43754371 energy(sigma->0) = -383.45067132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.3436933E+01 (-0.1311693E+00) number of electron 674.0000009 magnetization 47.9697060 augmentation part 200.5095972 magnetization 32.6919099 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.491499 electrons x Angstroem Tr[quadrupol] -14397.513695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007067 eV added-field ion interaction 10.233941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14313E+01 rms(broyden)= 0.14313E+01 rms(prec ) = 0.18345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 1.7007 1.7007 0.7424 0.7424 0.7995 0.6460 0.3450 0.3450 0.1349 0.2437 0.1977 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87907638 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399639.47049590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88774939 PAW double counting = 62236.85962643 -60615.79253475 entropy T*S EENTRO = -0.01132904 eigenvalues EBANDS = -2498.32860749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.89416815 eV energy without entropy = -386.88283911 energy(sigma->0) = -386.89039180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10778 total energy-change (2. order) :-0.2726957E+01 (-0.9669150E-01) number of electron 674.0000009 magnetization 44.9814690 augmentation part 200.2721715 magnetization 29.7530082 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.367274 electrons x Angstroem Tr[quadrupol] -14399.635599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003946 eV added-field ion interaction 7.647337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10918E+01 rms(broyden)= 0.10918E+01 rms(prec ) = 0.14090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6785 1.9683 1.9683 0.9510 0.7187 0.7187 0.7173 0.3487 0.3487 0.3349 0.1349 0.2283 0.2004 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.29559332 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399696.47576106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.82860813 PAW double counting = 62210.08940353 -60588.01397011 entropy T*S EENTRO = -0.01361693 eigenvalues EBANDS = -2440.41372927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.62112557 eV energy without entropy = -389.60750863 energy(sigma->0) = -389.61658659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.4471244E+01 (-0.1447748E+00) number of electron 674.0000009 magnetization 42.3537640 augmentation part 200.1761876 magnetization 28.0982386 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.303676 electrons x Angstroem Tr[quadrupol] -14401.537387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002698 eV added-field ion interaction 7.229169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75351E+00 rms(broyden)= 0.75349E+00 rms(prec ) = 0.92139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6930 2.1205 2.1205 1.0422 0.7345 0.7345 0.7134 0.4571 0.3515 0.3515 0.3338 0.1349 0.2248 0.1995 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.87867305 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399734.43667363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.49202838 PAW double counting = 62205.29652834 -60583.18641896 entropy T*S EENTRO = -0.01169982 eigenvalues EBANDS = -2403.20715425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.09237006 eV energy without entropy = -394.08067024 energy(sigma->0) = -394.08847012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11034 total energy-change (2. order) :-0.3237887E+01 (-0.8137816E-01) number of electron 674.0000009 magnetization 39.7477306 augmentation part 200.3138734 magnetization 26.5721241 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.374820 electrons x Angstroem Tr[quadrupol] -14401.862412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004110 eV added-field ion interaction 16.751074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67706E+00 rms(broyden)= 0.67705E+00 rms(prec ) = 0.78193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 2.1843 2.1843 0.7715 0.7715 0.9244 0.9244 0.4442 0.4442 0.3467 0.3467 0.1349 0.2938 0.2235 0.1999 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.39916625 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399723.09682270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.08239509 PAW double counting = 62190.57771174 -60569.12319810 entropy T*S EENTRO = -0.01983479 eigenvalues EBANDS = -2424.23202090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.33025659 eV energy without entropy = -397.31042180 energy(sigma->0) = -397.32364499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.2504027E+01 (-0.7169727E-01) number of electron 674.0000009 magnetization 37.0109226 augmentation part 200.4377324 magnetization 24.8577337 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.404716 electrons x Angstroem Tr[quadrupol] -14401.796729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004792 eV added-field ion interaction 20.502178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69622E+00 rms(broyden)= 0.69621E+00 rms(prec ) = 0.81440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7095 2.4922 2.0827 0.9643 0.9643 0.8270 0.8270 0.5827 0.5827 0.3475 0.3475 0.3423 0.1349 0.2516 0.2235 0.1827 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.14958873 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399707.09238176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.42603229 PAW double counting = 62157.72011969 -60536.60123583 entropy T*S EENTRO = -0.02012759 eigenvalues EBANDS = -2444.49862558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.83428322 eV energy without entropy = -399.81415563 energy(sigma->0) = -399.82757402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11513 total energy-change (2. order) :-0.2375503E+01 (-0.7449882E-01) number of electron 674.0000009 magnetization 32.6537574 augmentation part 200.4312410 magnetization 21.6099286 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.400068 electrons x Angstroem Tr[quadrupol] -14401.969688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004682 eV added-field ion interaction 21.460385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74491E+00 rms(broyden)= 0.74490E+00 rms(prec ) = 0.89014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7638 3.1104 2.1683 1.2181 1.2181 0.7502 0.7502 0.7071 0.7071 0.3489 0.3489 0.4179 0.1349 0.2928 0.2285 0.1822 0.2002 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.10790467 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399703.00643198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.91990088 PAW double counting = 62110.31209643 -60489.03968389 entropy T*S EENTRO = -0.01757433 eigenvalues EBANDS = -2450.56834470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.20978609 eV energy without entropy = -402.19221176 energy(sigma->0) = -402.20392798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12347 total energy-change (2. order) :-0.3216735E+01 (-0.1400595E+00) number of electron 674.0000009 magnetization 28.3006045 augmentation part 200.3091778 magnetization 18.8213163 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.325656 electrons x Angstroem Tr[quadrupol] -14402.527487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003103 eV added-field ion interaction 15.525515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81483E+00 rms(broyden)= 0.81482E+00 rms(prec ) = 0.10160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 4.5631 2.2107 1.4102 1.4102 0.7439 0.7439 0.6714 0.6714 0.6179 0.3486 0.3486 0.3502 0.1349 0.2928 0.2233 0.1826 0.2012 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.17461446 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399713.50619186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.85735888 PAW double counting = 62014.83114701 -60392.87994436 entropy T*S EENTRO = -0.01993823 eigenvalues EBANDS = -2435.96591373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.42652101 eV energy without entropy = -405.40658278 energy(sigma->0) = -405.41987494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12300 total energy-change (2. order) :-0.2455960E+01 (-0.1132778E+00) number of electron 674.0000009 magnetization 23.8887592 augmentation part 200.1446718 magnetization 16.5108687 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.202971 electrons x Angstroem Tr[quadrupol] -14404.317216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001205 eV added-field ion interaction 9.070968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78498E+00 rms(broyden)= 0.78497E+00 rms(prec ) = 0.95010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 5.5286 2.2817 1.4993 1.4993 0.7531 0.7531 0.6954 0.6954 0.6368 0.3483 0.3483 0.3572 0.3118 0.1349 0.2357 0.2274 0.1985 0.1823 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.72196499 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399744.68207929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.02024905 PAW double counting = 61932.95073175 -60310.59679862 entropy T*S EENTRO = -0.02516441 eigenvalues EBANDS = -2399.35373091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.88248062 eV energy without entropy = -407.85731620 energy(sigma->0) = -407.87409248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11982 total energy-change (2. order) :-0.2055241E+01 (-0.8241327E-01) number of electron 674.0000009 magnetization 23.4818449 augmentation part 200.0257672 magnetization 18.1780663 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.053420 electrons x Angstroem Tr[quadrupol] -14406.782423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 4.459436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65164E+00 rms(broyden)= 0.65163E+00 rms(prec ) = 0.74642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 5.5787 2.2906 1.5077 1.5077 0.7535 0.7535 0.7096 0.7096 0.6111 0.3483 0.3483 0.3503 0.3126 0.1349 0.2278 0.2278 0.1981 0.1813 0.1848 0.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.11155486 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399781.78186705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20979577 PAW double counting = 61847.85392596 -60225.14188050 entropy T*S EENTRO = -0.02292095 eigenvalues EBANDS = -2358.24867621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93772130 eV energy without entropy = -409.91480035 energy(sigma->0) = -409.93008098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.3485886E+00 (-0.3142611E-02) number of electron 674.0000009 magnetization 23.2235509 augmentation part 200.0137288 magnetization 18.1125849 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.053649 electrons x Angstroem Tr[quadrupol] -14407.120247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 5.438900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63108E+00 rms(broyden)= 0.63108E+00 rms(prec ) = 0.71672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 5.6261 2.2969 1.5121 1.5121 0.7531 0.7531 0.7109 0.7109 0.6155 0.3483 0.3483 0.3553 0.2189 0.2189 0.3053 0.1349 0.2268 0.2268 0.1987 0.1823 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.09101779 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399785.19040582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.86820768 PAW double counting = 61840.33405815 -60217.59542904 entropy T*S EENTRO = -0.02258666 eigenvalues EBANDS = -2355.85351878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28630985 eV energy without entropy = -410.26372319 energy(sigma->0) = -410.27878096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) :-0.1391326E+00 (-0.1019425E-02) number of electron 674.0000009 magnetization 21.7899935 augmentation part 200.0111497 magnetization 16.8120226 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.057120 electrons x Angstroem Tr[quadrupol] -14407.152186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 6.302145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62701E+00 rms(broyden)= 0.62701E+00 rms(prec ) = 0.70786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 5.6940 2.3064 1.5156 1.5156 0.7523 0.7523 0.7049 0.7049 0.6308 0.3644 0.3644 0.3484 0.3484 0.3594 0.3053 0.1349 0.2318 0.2278 0.1987 0.1823 0.1877 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.95425224 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399786.76907704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73166137 PAW double counting = 61835.54816468 -60212.79797464 entropy T*S EENTRO = -0.02202082 eigenvalues EBANDS = -2355.15279503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.42544242 eV energy without entropy = -410.40342161 energy(sigma->0) = -410.41810215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11719 total energy-change (2. order) :-0.5427678E+00 (-0.4000194E-02) number of electron 674.0000009 magnetization 19.1580746 augmentation part 200.0133321 magnetization 14.8144049 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.050584 electrons x Angstroem Tr[quadrupol] -14407.431134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.618973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69664E+00 rms(broyden)= 0.69664E+00 rms(prec ) = 0.81875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 5.8625 2.3155 1.5256 1.5256 0.7515 0.7515 0.6300 0.6300 0.7047 0.7047 0.6280 0.3484 0.3484 0.3540 0.3117 0.1349 0.2226 0.2226 0.2186 0.2186 0.1975 0.1832 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03315470 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399790.77545265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29779986 PAW double counting = 61805.03999825 -60182.21516902 entropy T*S EENTRO = -0.01453434 eigenvalues EBANDS = -2341.41635387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96821024 eV energy without entropy = -410.95367590 energy(sigma->0) = -410.96336546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13118 total energy-change (2. order) :-0.5088890E+00 (-0.1047027E-01) number of electron 674.0000009 magnetization 17.5229508 augmentation part 200.0009372 magnetization 14.2758575 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.127214 electrons x Angstroem Tr[quadrupol] -14408.436502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000473 eV added-field ion interaction -6.444430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67400E+00 rms(broyden)= 0.67400E+00 rms(prec ) = 0.78346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 6.2989 2.2438 1.5379 1.5379 1.3765 1.3765 0.7550 0.7550 0.6905 0.6905 0.6564 0.4473 0.4473 0.3486 0.3486 0.3680 0.2958 0.1349 0.2465 0.2238 0.1996 0.1826 0.1911 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20729906 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399801.00580513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83251342 PAW double counting = 61767.62677236 -60144.74513713 entropy T*S EENTRO = -0.00456525 eigenvalues EBANDS = -2328.47052344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47709928 eV energy without entropy = -411.47253403 energy(sigma->0) = -411.47557753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11847 total energy-change (2. order) :-0.4894877E+00 (-0.3926269E-02) number of electron 674.0000009 magnetization 14.4080624 augmentation part 199.9741462 magnetization 11.7405874 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.156823 electrons x Angstroem Tr[quadrupol] -14409.012781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000719 eV added-field ion interaction -6.540680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61949E+00 rms(broyden)= 0.61949E+00 rms(prec ) = 0.70922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 7.0483 2.1580 2.0039 2.0039 1.4626 1.4626 0.7567 0.7567 0.7317 0.6582 0.6582 0.5347 0.5347 0.3486 0.3486 0.3741 0.1349 0.2984 0.2605 0.2489 0.2235 0.1997 0.1826 0.1914 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.11080299 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399808.49037402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33781033 PAW double counting = 61767.47663344 -60144.66451434 entropy T*S EENTRO = 0.00526622 eigenvalues EBANDS = -2320.82455844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.96658699 eV energy without entropy = -411.97185321 energy(sigma->0) = -411.96834240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13429 total energy-change (2. order) :-0.9391236E+00 (-0.1026558E-01) number of electron 674.0000009 magnetization 6.0744138 augmentation part 199.9595655 magnetization 4.0359407 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.219014 electrons x Angstroem Tr[quadrupol] -14410.283465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001403 eV added-field ion interaction -6.520644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52735E+00 rms(broyden)= 0.52735E+00 rms(prec ) = 0.60737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 10.7663 2.5420 2.5420 2.0088 1.2815 1.2815 0.7578 0.7578 0.8117 0.6465 0.6465 0.6122 0.6122 0.3486 0.3486 0.4220 0.3659 0.2927 0.1349 0.2488 0.2238 0.1826 0.1910 0.1996 0.2016 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.13015550 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399819.14864391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38476509 PAW double counting = 61761.96646192 -60139.29074657 entropy T*S EENTRO = 0.01859391 eigenvalues EBANDS = -2310.04864336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90571060 eV energy without entropy = -412.92430451 energy(sigma->0) = -412.91190857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15604 total energy-change (2. order) :-0.1392501E+01 (-0.3609186E-01) number of electron 674.0000009 magnetization 3.0250208 augmentation part 200.0048058 magnetization 2.3762293 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.410134 electrons x Angstroem Tr[quadrupol] -14413.379082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004921 eV added-field ion interaction -9.763447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40261E+00 rms(broyden)= 0.40260E+00 rms(prec ) = 0.43908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 14.1335 2.3019 2.3019 1.9818 1.3408 1.3408 0.7601 0.7601 0.8441 0.8441 0.7726 0.5766 0.5415 0.5415 0.3486 0.3486 0.3878 0.1349 0.3137 0.2920 0.2459 0.2237 0.1997 0.1826 0.1913 0.1663 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.88383417 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399844.78735916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88755200 PAW double counting = 61715.41866093 -60093.06894517 entropy T*S EENTRO = 0.00420294 eigenvalues EBANDS = -2280.71850405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29821152 eV energy without entropy = -414.30241446 energy(sigma->0) = -414.29961250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14880 total energy-change (2. order) :-0.7756406E+00 (-0.1768960E-01) number of electron 674.0000009 magnetization 3.7567030 augmentation part 200.0455181 magnetization 3.6491410 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.514856 electrons x Angstroem Tr[quadrupol] -14414.839615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007755 eV added-field ion interaction -12.256419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33535E+00 rms(broyden)= 0.33534E+00 rms(prec ) = 0.36209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 15.6440 1.9885 1.9885 1.9907 1.7024 1.7024 0.9655 0.9655 0.7594 0.7594 0.6100 0.6100 0.5752 0.5752 0.5159 0.3486 0.3486 0.3772 0.1349 0.2961 0.2909 0.2460 0.2237 0.1997 0.1826 0.1913 0.1661 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.38802875 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399856.34332224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12630540 PAW double counting = 61680.56169667 -60058.24090540 entropy T*S EENTRO = 0.00349824 eigenvalues EBANDS = -2266.65150038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07385214 eV energy without entropy = -415.07735038 energy(sigma->0) = -415.07501822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14126 total energy-change (2. order) :-0.3578122E+00 (-0.1169718E-01) number of electron 674.0000009 magnetization 3.5558942 augmentation part 200.0090841 magnetization 3.1566161 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.535554 electrons x Angstroem Tr[quadrupol] -14414.846893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008391 eV added-field ion interaction -12.749151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31041E+00 rms(broyden)= 0.31040E+00 rms(prec ) = 0.35353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 17.6241 2.1662 2.1662 1.9846 1.6991 1.6991 1.0942 1.0942 0.7586 0.7586 0.6642 0.6642 0.5953 0.5510 0.5510 0.3486 0.3486 0.3786 0.3409 0.1349 0.2910 0.2581 0.2435 0.2237 0.1997 0.1826 0.1914 0.1660 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.89466053 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399856.50988868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83064140 PAW double counting = 61696.55582763 -60074.20018012 entropy T*S EENTRO = 0.00643783 eigenvalues EBANDS = -2266.09150974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43166432 eV energy without entropy = -415.43810214 energy(sigma->0) = -415.43381026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12849 total energy-change (2. order) :-0.4710050E+00 (-0.5938762E-02) number of electron 674.0000009 magnetization 3.0389649 augmentation part 200.0044611 magnetization 2.6241922 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.552970 electrons x Angstroem Tr[quadrupol] -14414.825691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008946 eV added-field ion interaction -13.163736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31374E+00 rms(broyden)= 0.31374E+00 rms(prec ) = 0.36390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 19.1259 2.2562 2.2562 1.9287 1.6492 1.6492 1.2264 1.2264 0.7587 0.7587 0.6997 0.6997 0.6171 0.5459 0.5459 0.3486 0.3486 0.4140 0.3968 0.2922 0.2922 0.1349 0.2456 0.2237 0.1826 0.1997 0.1914 0.1978 0.1657 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.47952065 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399850.22165573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31873129 PAW double counting = 61706.51992137 -60084.21870574 entropy T*S EENTRO = 0.00715928 eigenvalues EBANDS = -2271.86998728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90266933 eV energy without entropy = -415.90982862 energy(sigma->0) = -415.90505576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) :-0.3429498E+00 (-0.3466171E-02) number of electron 674.0000009 magnetization 2.5768404 augmentation part 200.0257256 magnetization 2.2313304 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.548451 electrons x Angstroem Tr[quadrupol] -14414.633199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008800 eV added-field ion interaction -13.056149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27476E+00 rms(broyden)= 0.27476E+00 rms(prec ) = 0.32702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 20.4078 2.2898 2.2898 1.8404 1.8404 1.5363 1.3622 1.3622 0.7594 0.7594 0.7840 0.7840 0.6314 0.5524 0.5524 0.5468 0.3486 0.3486 0.3872 0.3247 0.1349 0.2923 0.2674 0.2440 0.2237 0.1997 0.1826 0.1913 0.1724 0.1676 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.58725362 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399838.27438866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86733156 PAW double counting = 61716.53249775 -60094.38061868 entropy T*S EENTRO = 0.00490510 eigenvalues EBANDS = -2283.66494662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24561911 eV energy without entropy = -416.25052421 energy(sigma->0) = -416.24725414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.3844014E+00 (-0.2738661E-02) number of electron 674.0000009 magnetization 2.5303342 augmentation part 200.0621856 magnetization 2.2709667 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.507872 electrons x Angstroem Tr[quadrupol] -14413.450333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007546 eV added-field ion interaction -28.758484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23715E+00 rms(broyden)= 0.23714E+00 rms(prec ) = 0.29424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 20.9952 2.2432 2.2432 2.0885 2.0885 1.4265 1.4265 1.3860 0.7596 0.7596 0.8308 0.8308 0.5701 0.5701 0.5897 0.5897 0.3486 0.3486 0.4085 0.3716 0.1349 0.3056 0.2907 0.2521 0.2435 0.2237 0.1997 0.1826 0.1913 0.1709 0.1666 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.88617191 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399817.05358214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32976371 PAW double counting = 61739.63637997 -60117.77075285 entropy T*S EENTRO = 0.00477411 eigenvalues EBANDS = -2288.74512201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63002048 eV energy without entropy = -416.63479459 energy(sigma->0) = -416.63161185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.2639725E+00 (-0.1536474E-02) number of electron 674.0000009 magnetization 2.2576622 augmentation part 200.0831522 magnetization 1.9957298 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.462598 electrons x Angstroem Tr[quadrupol] -14413.027150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006261 eV added-field ion interaction -17.913493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18874E+00 rms(broyden)= 0.18874E+00 rms(prec ) = 0.23870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 21.7764 2.0957 2.0957 2.2580 2.2580 1.5162 1.5162 1.3741 0.7593 0.7593 0.8994 0.8994 0.6245 0.6245 0.5828 0.5511 0.5511 0.3486 0.3486 0.3717 0.3595 0.1349 0.2920 0.2920 0.2472 0.2237 0.2382 0.1997 0.1826 0.1913 0.1705 0.1663 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.73244909 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399794.43206425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93432438 PAW double counting = 61763.20835546 -60141.55562424 entropy T*S EENTRO = 0.00403733 eigenvalues EBANDS = -2321.86781759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89399299 eV energy without entropy = -416.89803032 energy(sigma->0) = -416.89533877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) :-0.1567353E+00 (-0.8724586E-03) number of electron 674.0000009 magnetization 1.8509112 augmentation part 200.1012685 magnetization 1.6335581 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.408751 electrons x Angstroem Tr[quadrupol] -14411.932700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004888 eV added-field ion interaction -24.365305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17417E+00 rms(broyden)= 0.17417E+00 rms(prec ) = 0.22421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 22.2771 2.3968 2.3968 2.0311 2.0311 1.5192 1.5192 1.3903 0.9696 0.9696 0.7590 0.7590 0.6785 0.6785 0.5749 0.5422 0.5422 0.3486 0.3486 0.3853 0.3853 0.3092 0.2926 0.1349 0.2593 0.2434 0.2235 0.2284 0.1997 0.1826 0.1913 0.1704 0.1663 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.28200953 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399774.24231637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68255870 PAW double counting = 61773.63291788 -60152.06906204 entropy T*S EENTRO = 0.00275484 eigenvalues EBANDS = -2335.42193770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05072833 eV energy without entropy = -417.05348317 energy(sigma->0) = -417.05164661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) :-0.1392270E-01 (-0.6150201E-03) number of electron 674.0000009 magnetization 1.4418871 augmentation part 200.1165980 magnetization 1.2970411 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.368301 electrons x Angstroem Tr[quadrupol] -14411.149793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003968 eV added-field ion interaction -25.250752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15561E+00 rms(broyden)= 0.15561E+00 rms(prec ) = 0.20157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 22.6453 2.5200 2.5200 2.0229 2.0229 1.4856 1.4856 1.4478 1.0509 1.0509 0.7589 0.7589 0.7297 0.7297 0.5439 0.5439 0.5360 0.5244 0.3486 0.3486 0.3793 0.3382 0.2899 0.2899 0.1349 0.2473 0.2398 0.2237 0.1997 0.1914 0.1826 0.1849 0.1703 0.1662 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.39748218 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399756.02506527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58176615 PAW double counting = 61778.06777872 -60156.54728349 entropy T*S EENTRO = 0.00218122 eigenvalues EBANDS = -2352.62385738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06465103 eV energy without entropy = -417.06683225 energy(sigma->0) = -417.06537810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) :-0.1978981E-01 (-0.5822313E-03) number of electron 674.0000009 magnetization 1.3822559 augmentation part 200.1298311 magnetization 1.3026084 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.350693 electrons x Angstroem Tr[quadrupol] -14410.822434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003598 eV added-field ion interaction -15.672813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11536E+00 rms(broyden)= 0.11536E+00 rms(prec ) = 0.14268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 22.6235 2.5427 2.5427 2.0151 2.0151 1.5360 1.5360 1.5710 1.1815 1.1815 0.7592 0.7592 0.7839 0.7839 0.5538 0.5538 0.5803 0.5803 0.3486 0.3486 0.3784 0.3711 0.3206 0.1349 0.2914 0.2779 0.2451 0.2237 0.2376 0.1997 0.1913 0.1826 0.1709 0.1633 0.1661 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.97579179 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399736.05759706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46990010 PAW double counting = 61779.99502166 -60158.48622910 entropy T*S EENTRO = 0.00193823 eigenvalues EBANDS = -2382.06561329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08444084 eV energy without entropy = -417.08637908 energy(sigma->0) = -417.08508692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.1592434E+00 (-0.7595464E-03) number of electron 674.0000009 magnetization 1.5132874 augmentation part 200.1437079 magnetization 1.4094587 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.285171 electrons x Angstroem Tr[quadrupol] -14409.457286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002379 eV added-field ion interaction -15.297117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88858E-01 rms(broyden)= 0.88856E-01 rms(prec ) = 0.10476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 22.5695 2.5764 2.5764 2.0055 2.0055 1.5709 1.5709 1.6398 1.3378 1.3378 0.7593 0.7593 0.8224 0.8224 0.5624 0.5624 0.5800 0.5800 0.5398 0.3486 0.3486 0.3783 0.3520 0.1349 0.3103 0.2889 0.2722 0.2461 0.2237 0.2366 0.1997 0.1913 0.1826 0.1710 0.1633 0.1660 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.35270647 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399706.25266585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21686126 PAW double counting = 61784.03862328 -60162.50334894 entropy T*S EENTRO = 0.00127562 eigenvalues EBANDS = -2412.17948294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24368427 eV energy without entropy = -417.24495989 energy(sigma->0) = -417.24410947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.1091382E+00 (-0.6356281E-03) number of electron 674.0000009 magnetization 1.5370482 augmentation part 200.1582343 magnetization 1.3685344 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.216092 electrons x Angstroem Tr[quadrupol] -14408.251012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001366 eV added-field ion interaction -11.591607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70080E-01 rms(broyden)= 0.70078E-01 rms(prec ) = 0.78514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 22.7264 2.8051 2.8051 2.0349 2.0349 1.5399 1.5399 1.6098 1.6098 1.3086 0.7593 0.7593 0.8881 0.8881 0.6550 0.6550 0.5548 0.5548 0.5636 0.3486 0.3486 0.3868 0.3654 0.3483 0.1349 0.2929 0.2929 0.2571 0.2237 0.2437 0.2363 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.05922962 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399678.11706288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03228530 PAW double counting = 61790.50642837 -60168.96983254 entropy T*S EENTRO = 0.00141785 eigenvalues EBANDS = -2443.94763504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35282250 eV energy without entropy = -417.35424035 energy(sigma->0) = -417.35329512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11571 total energy-change (2. order) :-0.6429831E-01 (-0.6412397E-03) number of electron 674.0000009 magnetization 1.4040695 augmentation part 200.1792010 magnetization 1.1874543 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.135123 electrons x Angstroem Tr[quadrupol] -14406.924235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction -6.845090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55667E-01 rms(broyden)= 0.55665E-01 rms(prec ) = 0.59190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 22.8476 3.3366 2.7499 2.0587 2.0587 1.8596 1.5568 1.5568 1.3045 1.3045 0.9613 0.9613 0.7592 0.7592 0.6877 0.6877 0.5476 0.5476 0.5394 0.5394 0.3486 0.3486 0.3813 0.3813 0.1349 0.3209 0.2921 0.2921 0.2545 0.2453 0.2237 0.2351 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80657771 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399646.60051451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88932892 PAW double counting = 61797.27129916 -60175.75440317 entropy T*S EENTRO = 0.00134710 eigenvalues EBANDS = -2480.11310283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41712080 eV energy without entropy = -417.41846790 energy(sigma->0) = -417.41756984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.3572000E-01 (-0.3349672E-03) number of electron 674.0000009 magnetization 1.1406462 augmentation part 200.1914043 magnetization 0.9248152 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.080290 electrons x Angstroem Tr[quadrupol] -14405.963747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -3.827797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45729E-01 rms(broyden)= 0.45728E-01 rms(prec ) = 0.46726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 22.8737 4.0966 2.6481 2.0744 2.0744 2.0035 1.5167 1.5167 1.2657 1.2657 1.0721 1.0721 0.7592 0.7592 0.7865 0.7865 0.6031 0.6031 0.5534 0.5534 0.3486 0.3486 0.4290 0.3755 0.3517 0.1349 0.3096 0.2904 0.2832 0.2237 0.2511 0.2440 0.2355 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82421643 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399624.07452990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79841643 PAW double counting = 61802.04476531 -60180.55143884 entropy T*S EENTRO = 0.00137263 eigenvalues EBANDS = -2505.57798968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45284080 eV energy without entropy = -417.45421343 energy(sigma->0) = -417.45329835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.4663233E-01 (-0.4960059E-03) number of electron 674.0000009 magnetization 0.7938470 augmentation part 200.2055489 magnetization 0.5977921 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.011373 electrons x Angstroem Tr[quadrupol] -14404.668382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.474322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38010E-01 rms(broyden)= 0.38008E-01 rms(prec ) = 0.39440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 22.9451 5.6665 2.4008 2.4008 2.0864 2.0864 1.6646 1.6646 1.4202 1.4202 1.0627 0.9461 0.9461 0.7592 0.7592 0.7346 0.7346 0.5542 0.5542 0.5962 0.5962 0.3486 0.3486 0.3913 0.3713 0.3402 0.1349 0.3008 0.2912 0.2740 0.2237 0.2490 0.2430 0.2351 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17787690 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399595.44252927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69366652 PAW double counting = 61809.29779383 -60187.85652882 entropy T*S EENTRO = 0.00107394 eigenvalues EBANDS = -2537.45317305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49947313 eV energy without entropy = -417.50054707 energy(sigma->0) = -417.49983111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11867 total energy-change (2. order) :-0.8632550E-01 (-0.5860451E-03) number of electron 674.0000009 magnetization 0.3893964 augmentation part 200.2129021 magnetization 0.2418651 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.044378 electrons x Angstroem Tr[quadrupol] -14403.571645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 3.439743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37915E-01 rms(broyden)= 0.37913E-01 rms(prec ) = 0.40508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 23.1845 7.0923 2.5641 2.5641 2.0886 2.0886 1.6578 1.6578 1.4823 1.4823 1.1081 1.0219 1.0219 0.7592 0.7592 0.7459 0.7459 0.5990 0.5990 0.5539 0.5539 0.3486 0.3486 0.4254 0.3763 0.3567 0.3299 0.1349 0.2939 0.2939 0.2689 0.2237 0.2485 0.2435 0.2351 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09188754 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399571.64804700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56568843 PAW double counting = 61816.82786801 -60195.45590862 entropy T*S EENTRO = 0.00084792 eigenvalues EBANDS = -2565.05048174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58579863 eV energy without entropy = -417.58664655 energy(sigma->0) = -417.58608127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.1059953E+00 (-0.4404494E-03) number of electron 674.0000009 magnetization 0.0882059 augmentation part 200.2159791 magnetization 0.0197433 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.069943 electrons x Angstroem Tr[quadrupol] -14403.003999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 3.751871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31214E-01 rms(broyden)= 0.31214E-01 rms(prec ) = 0.33404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 23.5469 8.2117 2.6614 2.6614 2.0843 2.0843 2.0257 1.5297 1.5297 1.2156 1.2156 1.1445 1.1445 0.7592 0.7592 0.7873 0.7873 0.6419 0.6419 0.5538 0.5538 0.5630 0.3486 0.3486 0.3935 0.3745 0.3494 0.1349 0.3093 0.2937 0.2937 0.2655 0.2237 0.2483 0.2424 0.2352 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40393000 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399560.60388329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44387818 PAW double counting = 61820.14036191 -60198.82746402 entropy T*S EENTRO = 0.00049123 eigenvalues EBANDS = -2576.33145479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69179395 eV energy without entropy = -417.69228519 energy(sigma->0) = -417.69195770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) :-0.5739353E-01 (-0.2916718E-03) number of electron 674.0000009 magnetization -0.0466901 augmentation part 200.2138402 magnetization -0.0453101 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.062216 electrons x Angstroem Tr[quadrupol] -14402.850664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 2.594880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30052E-01 rms(broyden)= 0.30051E-01 rms(prec ) = 0.32504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 23.6415 8.7150 2.6458 2.6458 2.0823 2.0823 2.1585 1.4980 1.4980 1.4538 1.4538 1.0656 1.0656 0.7592 0.7592 0.8192 0.8192 0.6679 0.6679 0.5539 0.5539 0.5622 0.3486 0.3486 0.4061 0.3722 0.3722 0.3339 0.1349 0.3036 0.2921 0.2835 0.2612 0.2237 0.2482 0.2426 0.2351 0.1997 0.1913 0.1826 0.1708 0.1632 0.1660 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24696879 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399558.95378817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39034421 PAW double counting = 61819.88944475 -60198.59920916 entropy T*S EENTRO = 0.00039155 eigenvalues EBANDS = -2576.80568628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74918748 eV energy without entropy = -417.74957903 energy(sigma->0) = -417.74931800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.3479199E-01 (-0.1662463E-03) number of electron 674.0000009 magnetization -0.1094225 augmentation part 200.2102337 magnetization -0.0744030 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.048791 electrons x Angstroem Tr[quadrupol] -14402.831280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.743802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27228E-01 rms(broyden)= 0.27228E-01 rms(prec ) = 0.30229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 23.7237 7.1215 2.8987 2.0475 2.0475 2.0802 1.6861 1.6861 1.3041 1.3041 0.8811 0.8811 0.8118 0.8118 0.4878 0.4878 0.5642 0.5642 0.5819 0.5819 0.3871 0.3871 0.1328 0.3538 0.3320 0.3320 0.1633 0.1696 0.1696 0.1667 0.1873 0.1911 0.2949 0.2853 0.2761 0.2222 0.2582 0.2357 0.2430 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39593507 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399560.05048082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36827756 PAW double counting = 61818.94108144 -60197.65459364 entropy T*S EENTRO = 0.00032603 eigenvalues EBANDS = -2574.86687193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78397947 eV energy without entropy = -417.78430549 energy(sigma->0) = -417.78408814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11887 total energy-change (2. order) : 0.2612971E-01 (-0.2261420E-03) number of electron 674.0000009 magnetization 0.0346868 augmentation part 200.1963381 magnetization 0.0907478 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.000173 electrons x Angstroem Tr[quadrupol] -14403.433788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15398E-01 rms(broyden)= 0.15396E-01 rms(prec ) = 0.16348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 23.4828 8.2766 2.9290 2.0583 2.0583 1.8765 1.8765 1.7690 1.3342 1.3342 0.9927 0.9927 0.8169 0.8169 0.6019 0.6019 0.5686 0.5686 0.4946 0.4946 0.4621 0.3895 0.3648 0.3648 0.1346 0.3329 0.3152 0.1633 0.1698 0.1698 0.1668 0.1874 0.1910 0.2972 0.2860 0.2222 0.2698 0.2357 0.2439 0.2491 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65839013 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399575.55528527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44413877 PAW double counting = 61810.62589570 -60189.27719159 entropy T*S EENTRO = 0.00070471 eigenvalues EBANDS = -2557.73684903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75784976 eV energy without entropy = -417.75855446 energy(sigma->0) = -417.75808466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.3145329E-01 (-0.7836915E-04) number of electron 674.0000009 magnetization -0.0090787 augmentation part 200.1920244 magnetization 0.0084654 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.001850 electrons x Angstroem Tr[quadrupol] -14403.303629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.126810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10379E-01 rms(broyden)= 0.10379E-01 rms(prec ) = 0.12158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 23.6216 9.1157 2.8971 2.0541 2.0541 1.8197 1.8197 1.7665 1.4292 1.4292 1.3209 0.8851 0.8226 0.8226 0.6575 0.6575 0.5006 0.5006 0.5682 0.5682 0.5535 0.4057 0.1328 0.3678 0.3678 0.3456 0.3302 0.3148 0.1633 0.1697 0.1697 0.1667 0.1873 0.1910 0.2916 0.2859 0.2222 0.2684 0.2357 0.2427 0.2518 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77901216 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399574.80639262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42393004 PAW double counting = 61810.41519804 -60189.04284511 entropy T*S EENTRO = 0.00073746 eigenvalues EBANDS = -2558.64128984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78930305 eV energy without entropy = -417.79004051 energy(sigma->0) = -417.78954887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.3253761E-01 (-0.4266321E-04) number of electron 674.0000009 magnetization -0.0563042 augmentation part 200.1909475 magnetization -0.0350598 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.006521 electrons x Angstroem Tr[quadrupol] -14403.288560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.330328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79795E-02 rms(broyden)= 0.79792E-02 rms(prec ) = 0.86940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 23.7282 9.8509 2.8641 2.0580 2.0580 1.8337 1.8337 1.7837 1.5274 1.5274 1.3803 0.9184 0.9184 0.8212 0.8212 0.4966 0.4966 0.5621 0.5621 0.6048 0.6048 0.5585 0.3909 0.3742 0.3642 0.1392 0.3380 0.1633 0.1699 0.1699 0.1667 0.1874 0.1909 0.3106 0.3072 0.2916 0.2839 0.2222 0.2679 0.2358 0.2430 0.2517 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32187344 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399574.71655238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39071108 PAW double counting = 61809.36005289 -60187.97919590 entropy T*S EENTRO = 0.00069604 eigenvalues EBANDS = -2558.28177266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82184066 eV energy without entropy = -417.82253670 energy(sigma->0) = -417.82207268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10316 total energy-change (2. order) :-0.3162501E-01 (-0.2390769E-04) number of electron 674.0000009 magnetization -0.0108672 augmentation part 200.1913393 magnetization 0.0155449 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.015739 electrons x Angstroem Tr[quadrupol] -14403.295914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.656432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80070E-02 rms(broyden)= 0.80065E-02 rms(prec ) = 0.95747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 23.5721 10.6414 2.8634 2.0550 2.0550 2.1573 2.1573 1.6541 1.5347 1.5347 1.1870 1.1870 1.0096 0.8151 0.8151 0.4971 0.4971 0.6280 0.6280 0.5606 0.5606 0.5436 0.4232 0.1398 0.3791 0.3791 0.3592 0.1633 0.1700 0.1700 0.1667 0.1874 0.1909 0.3218 0.3063 0.3063 0.2222 0.2846 0.2846 0.2666 0.2358 0.2527 0.2430 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99576360 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399574.86203097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35602865 PAW double counting = 61807.86830076 -60186.48133313 entropy T*S EENTRO = 0.00072775 eigenvalues EBANDS = -2557.81326916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85346567 eV energy without entropy = -417.85419342 energy(sigma->0) = -417.85370826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10665 total energy-change (2. order) :-0.2313291E-01 (-0.2272750E-04) number of electron 674.0000009 magnetization -0.0159294 augmentation part 200.1907195 magnetization -0.0042107 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.024361 electrons x Angstroem Tr[quadrupol] -14403.315351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.870669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81814E-02 rms(broyden)= 0.81811E-02 rms(prec ) = 0.11867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 20.2625 8.3907 1.9817 1.9817 2.2508 2.2508 2.1544 1.3897 1.1884 1.0561 1.0561 0.8467 0.8467 0.7498 0.6737 0.6737 0.6471 0.5435 0.5435 0.4008 0.3765 0.3608 0.3608 0.1453 0.2210 0.2210 0.1632 0.1670 0.1694 0.1883 0.2026 0.3177 0.2949 0.2949 0.2820 0.2629 0.2629 0.2487 0.2450 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78151612 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399575.73248842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33540906 PAW double counting = 61806.77533893 -60185.37897163 entropy T*S EENTRO = 0.00073331 eigenvalues EBANDS = -2556.74048279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87659858 eV energy without entropy = -417.87733189 energy(sigma->0) = -417.87684302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8934 total energy-change (2. order) :-0.3892811E-02 (-0.5967152E-05) number of electron 674.0000009 magnetization -0.0296895 augmentation part 200.1915417 magnetization -0.0179617 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.030028 electrons x Angstroem Tr[quadrupol] -14403.381932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.073217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47641E-02 rms(broyden)= 0.47639E-02 rms(prec ) = 0.63608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 20.3079 8.8899 2.3617 2.3617 2.3387 1.9629 1.9629 1.4753 1.4753 1.0438 1.0438 0.8629 0.8629 0.8655 0.7464 0.5715 0.5715 0.6374 0.6018 0.4880 0.3960 0.3623 0.3623 0.1409 0.3413 0.2128 0.2128 0.1633 0.1669 0.1697 0.1890 0.2037 0.3182 0.2955 0.2879 0.2815 0.2682 0.2682 0.2361 0.2437 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57895875 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399577.39831826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33553308 PAW double counting = 61806.24809955 -60184.85658264 entropy T*S EENTRO = 0.00077637 eigenvalues EBANDS = -2554.87130507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88049140 eV energy without entropy = -417.88126777 energy(sigma->0) = -417.88075019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9128 total energy-change (2. order) :-0.8154386E-02 (-0.8978819E-05) number of electron 674.0000009 magnetization -0.0547841 augmentation part 200.1912671 magnetization -0.0426748 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.037830 electrons x Angstroem Tr[quadrupol] -14403.447991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.239182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33107E-02 rms(broyden)= 0.33103E-02 rms(prec ) = 0.38563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 20.2758 9.6655 2.0322 2.0322 2.5308 2.5308 2.3928 1.6318 1.6318 1.0185 1.0185 0.8631 0.8631 0.8993 0.7755 0.6282 0.6221 0.6221 0.5719 0.5719 0.4036 0.1385 0.3830 0.3583 0.3583 0.2092 0.2092 0.1633 0.1669 0.1697 0.1890 0.2049 0.3304 0.3081 0.2987 0.2830 0.2754 0.2672 0.2672 0.2360 0.2437 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41297855 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399578.89619181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32845844 PAW double counting = 61805.50726647 -60184.11645881 entropy T*S EENTRO = 0.00081479 eigenvalues EBANDS = -2553.20786024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88864578 eV energy without entropy = -417.88946057 energy(sigma->0) = -417.88891738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8490 total energy-change (2. order) :-0.2909426E-02 (-0.5560682E-05) number of electron 674.0000009 magnetization -0.0365234 augmentation part 200.1915728 magnetization -0.0204142 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.043697 electrons x Angstroem Tr[quadrupol] -14403.470122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -1.952845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31314E-02 rms(broyden)= 0.31312E-02 rms(prec ) = 0.32970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 20.2566 10.0018 2.9102 2.5472 2.3142 1.8853 1.8853 1.8138 1.3907 1.1443 1.1443 0.9691 0.8501 0.8501 0.8766 0.7247 0.7247 0.5627 0.5627 0.6069 0.4879 0.4009 0.3689 0.3689 0.3560 0.1415 0.2107 0.2107 0.1633 0.1669 0.1698 0.1893 0.2045 0.3238 0.3019 0.2942 0.2828 0.2650 0.2650 0.2704 0.2360 0.2435 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69930157 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399579.97882266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32624533 PAW double counting = 61804.69545906 -60183.30356508 entropy T*S EENTRO = 0.00081619 eigenvalues EBANDS = -2551.41333645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89155521 eV energy without entropy = -417.89237140 energy(sigma->0) = -417.89182727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7320 total energy-change (2. order) :-0.4835358E-03 (-0.2330876E-05) number of electron 674.0000009 magnetization -0.0072816 augmentation part 200.1914289 magnetization 0.0042958 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.046691 electrons x Angstroem Tr[quadrupol] -14403.498161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -2.225992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19781E-02 rms(broyden)= 0.19778E-02 rms(prec ) = 0.20761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 20.1726 10.4122 3.2816 2.5201 1.8262 1.8262 2.2710 1.8140 1.4776 1.4776 1.0519 1.0519 0.8518 0.8518 0.8983 0.7426 0.7426 0.5868 0.5868 0.6019 0.5393 0.4193 0.3952 0.1338 0.3610 0.3610 0.3408 0.1633 0.1669 0.1697 0.1878 0.2092 0.2092 0.2086 0.3150 0.2982 0.2907 0.2770 0.2770 0.2703 0.2703 0.2363 0.2436 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42614648 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399580.82841404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32749891 PAW double counting = 61804.44709108 -60183.05236087 entropy T*S EENTRO = 0.00082898 eigenvalues EBANDS = -2550.29517611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89203874 eV energy without entropy = -417.89286772 energy(sigma->0) = -417.89231507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6973 total energy-change (2. order) :-0.1560572E-03 (-0.1665556E-05) number of electron 674.0000009 magnetization 0.0025932 augmentation part 200.1911236 magnetization 0.0070553 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.048912 electrons x Angstroem Tr[quadrupol] -14403.528530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -2.331874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10894E-02 rms(broyden)= 0.10890E-02 rms(prec ) = 0.12097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 11.5189 10.2395 2.9838 2.7154 1.6761 1.6761 2.0397 1.7441 1.2722 1.2722 0.9723 0.9723 0.7327 0.6595 0.6595 0.6551 0.5784 0.5784 0.4451 0.4326 0.1264 0.3878 0.3716 0.3667 0.1632 0.1695 0.1667 0.1861 0.2001 0.3263 0.3165 0.2863 0.2863 0.2925 0.2274 0.2739 0.2685 0.2443 0.2443 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32025816 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399581.60756267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32939897 PAW double counting = 61804.47052948 -60183.07304406 entropy T*S EENTRO = 0.00082126 eigenvalues EBANDS = -2549.41494277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89219480 eV energy without entropy = -417.89301606 energy(sigma->0) = -417.89246856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6296 total energy-change (2. order) :-0.2868345E-03 (-0.5035202E-06) number of electron 674.0000009 magnetization 0.0002233 augmentation part 200.1909767 magnetization 0.0017738 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.050107 electrons x Angstroem Tr[quadrupol] -14403.536339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -2.538319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78196E-03 rms(broyden)= 0.78151E-03 rms(prec ) = 0.88417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 11.8613 10.1278 3.1654 2.6602 1.6884 1.6884 1.9798 1.8493 1.3632 1.3632 0.9843 0.9173 0.9073 0.6686 0.6686 0.6803 0.5748 0.5748 0.4733 0.4312 0.4312 0.1252 0.3865 0.3724 0.3579 0.1632 0.1667 0.1695 0.1854 0.2018 0.3249 0.3075 0.2844 0.2844 0.2268 0.2744 0.2744 0.2544 0.2444 0.2444 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11380962 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399581.96962062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32985395 PAW double counting = 61804.50062060 -60183.10193828 entropy T*S EENTRO = 0.00082366 eigenvalues EBANDS = -2548.84837738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89248163 eV energy without entropy = -417.89330530 energy(sigma->0) = -417.89275619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5749 total energy-change (2. order) :-0.4165330E-03 (-0.4199461E-06) number of electron 674.0000009 magnetization 0.0031403 augmentation part 200.1910896 magnetization 0.0045878 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.050747 electrons x Angstroem Tr[quadrupol] -14403.543432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -2.570737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64730E-03 rms(broyden)= 0.64680E-03 rms(prec ) = 0.76229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2257 11.8748 10.2299 3.2042 2.6499 1.7176 1.7176 1.9674 1.9674 1.5561 1.5561 1.0142 0.9531 0.9531 0.7220 0.6836 0.6836 0.5819 0.5819 0.5931 0.1250 0.4321 0.4177 0.3877 0.3725 0.3658 0.1632 0.1667 0.1695 0.1861 0.1972 0.3422 0.3246 0.3030 0.2849 0.2849 0.2729 0.2729 0.2295 0.2443 0.2443 0.2430 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08139016 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399582.14228445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32959466 PAW double counting = 61804.47450222 -60183.07534632 entropy T*S EENTRO = 0.00082132 eigenvalues EBANDS = -2548.64392257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89289817 eV energy without entropy = -417.89371949 energy(sigma->0) = -417.89317194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5150 total energy-change (2. order) :-0.3314035E-03 (-0.3586193E-06) number of electron 674.0000009 magnetization 0.0007621 augmentation part 200.1910840 magnetization 0.0008223 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.051190 electrons x Angstroem Tr[quadrupol] -14403.541868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.745949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55239E-03 rms(broyden)= 0.55182E-03 rms(prec ) = 0.72988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 12.4056 10.2355 3.3546 2.5569 1.7185 1.7185 2.0643 2.0643 1.5956 1.5956 1.2667 1.0005 0.8904 0.8904 0.6775 0.6775 0.6015 0.6015 0.5907 0.4959 0.1283 0.4247 0.4053 0.3872 0.3705 0.1632 0.1666 0.1695 0.1854 0.1944 0.3518 0.3268 0.3268 0.3029 0.2921 0.2921 0.2298 0.2721 0.2721 0.2474 0.2474 0.2422 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90617711 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399582.31795189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32989452 PAW double counting = 61804.60131358 -60183.20198023 entropy T*S EENTRO = 0.00082228 eigenvalues EBANDS = -2548.29385177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89322957 eV energy without entropy = -417.89405185 energy(sigma->0) = -417.89350366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4290 total energy-change (2. order) :-0.2235741E-03 (-0.2170370E-06) number of electron 674.0000009 magnetization -0.0013681 augmentation part 200.1911179 magnetization -0.0010836 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.052119 electrons x Angstroem Tr[quadrupol] -14403.546334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -2.951270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46409E-03 rms(broyden)= 0.46343E-03 rms(prec ) = 0.63304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2441 12.6101 10.2610 3.4883 1.7164 1.7164 2.3500 2.3500 2.2441 1.8886 1.3925 1.3925 0.9971 0.9187 0.9187 0.6944 0.6944 0.6935 0.5842 0.5842 0.6103 0.1294 0.4246 0.4080 0.4080 0.3885 0.3777 0.1632 0.1666 0.1695 0.1851 0.1944 0.3506 0.3234 0.3188 0.2872 0.2872 0.2938 0.2293 0.2751 0.2716 0.2485 0.2485 0.2418 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70085270 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399582.60252342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33009683 PAW double counting = 61804.61687695 -60183.21779890 entropy T*S EENTRO = 0.00082398 eigenvalues EBANDS = -2547.80412811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89345315 eV energy without entropy = -417.89427713 energy(sigma->0) = -417.89372781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1018090E-03 (-0.1048608E-06) number of electron 674.0000009 magnetization -0.0023777 augmentation part 200.1910975 magnetization -0.0015809 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.052763 electrons x Angstroem Tr[quadrupol] -14403.546518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -3.145158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42205E-03 rms(broyden)= 0.42132E-03 rms(prec ) = 0.58355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 10.8161 5.8956 3.3123 2.2926 2.2926 1.7765 1.7765 1.7599 1.3493 1.0342 1.0342 0.9789 0.9789 0.7359 0.7359 0.6782 0.6385 0.0633 0.5713 0.4706 0.4292 0.1759 0.1632 0.1690 0.1667 0.4104 0.3823 0.3823 0.3623 0.3551 0.3149 0.3258 0.2961 0.2775 0.2680 0.2707 0.2345 0.2462 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50696277 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399582.79171922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33024089 PAW double counting = 61804.60564228 -60183.20676138 entropy T*S EENTRO = 0.00082381 eigenvalues EBANDS = -2547.42109094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89355495 eV energy without entropy = -417.89437877 energy(sigma->0) = -417.89382956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3626 total energy-change (2. order) :-0.6658825E-04 (-0.8265637E-07) number of electron 674.0000009 magnetization -0.0015160 augmentation part 200.1911076 magnetization -0.0005905 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.053206 electrons x Angstroem Tr[quadrupol] -14403.554255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -3.171549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32548E-03 rms(broyden)= 0.32455E-03 rms(prec ) = 0.42472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 10.8280 5.8058 3.5929 2.3432 2.3432 1.7721 1.7721 1.7645 1.5435 1.2025 1.0443 1.0443 0.9233 0.7334 0.7334 0.6629 0.6629 0.6494 0.0633 0.4824 0.4639 0.4070 0.3999 0.3753 0.3753 0.1756 0.1632 0.1690 0.1667 0.3522 0.3257 0.3206 0.3070 0.2961 0.2726 0.2686 0.2686 0.2344 0.2428 0.2428 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48057058 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399582.97112827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33042268 PAW double counting = 61804.59929929 -60183.20049794 entropy T*S EENTRO = 0.00082187 eigenvalues EBANDS = -2547.21545659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89362154 eV energy without entropy = -417.89444341 energy(sigma->0) = -417.89389550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.4175832E-04 (-0.3839913E-07) number of electron 674.0000009 magnetization -0.0005548 augmentation part 200.1910742 magnetization 0.0000807 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.053686 electrons x Angstroem Tr[quadrupol] -14403.553281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -3.360361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28414E-03 rms(broyden)= 0.28307E-03 rms(prec ) = 0.38069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1302 10.8482 5.5182 4.0782 2.3744 2.3744 1.8394 1.8394 1.7878 1.7878 1.2724 1.0195 1.0195 0.9531 0.8612 0.7402 0.7402 0.6723 0.6455 0.0620 0.5589 0.5189 0.4131 0.4131 0.1755 0.1632 0.1689 0.1667 0.4001 0.3646 0.3646 0.3441 0.3255 0.3112 0.2971 0.2916 0.2325 0.2452 0.2430 0.2390 0.2608 0.2671 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29175752 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399583.14355106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33069689 PAW double counting = 61804.59548394 -60183.19671113 entropy T*S EENTRO = 0.00082600 eigenvalues EBANDS = -2546.85451229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89366330 eV energy without entropy = -417.89448930 energy(sigma->0) = -417.89393864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3100 total energy-change (2. order) :-0.4513200E-04 (-0.4528118E-07) number of electron 674.0000009 magnetization 0.0006831 augmentation part 200.1910375 magnetization 0.0010645 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.054086 electrons x Angstroem Tr[quadrupol] -14403.551196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -3.546786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23894E-03 rms(broyden)= 0.23767E-03 rms(prec ) = 0.31682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 10.8404 5.2482 5.2482 2.4806 2.4806 1.8406 1.8406 1.9263 1.7638 1.3217 1.0802 1.0100 1.0100 0.9303 0.7323 0.7323 0.6770 0.6440 0.6242 0.0630 0.4964 0.4964 0.4193 0.3918 0.3830 0.3830 0.1747 0.1632 0.1689 0.1667 0.2040 0.3491 0.3324 0.3257 0.3075 0.2974 0.2349 0.2430 0.2449 0.2520 0.2815 0.2673 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10533114 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399583.29704045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33095939 PAW double counting = 61804.59020783 -60183.19153138 entropy T*S EENTRO = 0.00082212 eigenvalues EBANDS = -2546.51480391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89370843 eV energy without entropy = -417.89453055 energy(sigma->0) = -417.89398247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3485 total energy-change (2. order) :-0.2920500E-04 (-0.6319369E-07) number of electron 674.0000009 magnetization 0.0005398 augmentation part 200.1910161 magnetization 0.0005791 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.053543 electrons x Angstroem Tr[quadrupol] -14403.653520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -1.594122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58881E-03 rms(broyden)= 0.58825E-03 rms(prec ) = 0.85769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1585 11.0761 5.2717 5.2717 2.7006 2.5057 1.8023 1.8023 2.0505 1.8440 1.4608 1.2624 1.0252 1.0252 0.9596 0.7348 0.7348 0.6992 0.6992 0.6459 0.6129 0.0280 0.4766 0.4766 0.4237 0.3964 0.3772 0.3772 0.1634 0.1706 0.1658 0.1670 0.1920 0.3434 0.3297 0.3142 0.3053 0.2967 0.2350 0.2425 0.2454 0.2488 0.2732 0.2732 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05799627 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399583.41181031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33119387 PAW double counting = 61804.59278875 -60183.19420524 entropy T*S EENTRO = 0.00082923 eigenvalues EBANDS = -2548.35287703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89373764 eV energy without entropy = -417.89456686 energy(sigma->0) = -417.89401405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2345 total energy-change (2. order) :-0.2328752E-04 (-0.1000143E-07) number of electron 674.0000009 magnetization 0.0000253 augmentation part 200.1910084 magnetization 0.0001052 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.053601 electrons x Angstroem Tr[quadrupol] -14403.694866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -0.796219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31906E-03 rms(broyden)= 0.31811E-03 rms(prec ) = 0.46527E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 11.0773 5.4869 3.7291 2.7737 2.3628 2.2316 1.6476 1.6476 1.4707 1.0496 1.0111 0.9155 0.8716 0.7473 0.7473 0.0267 0.6547 0.5951 0.5951 0.5727 0.5169 0.1633 0.1736 0.1672 0.4112 0.4006 0.4006 0.3733 0.1934 0.3343 0.3251 0.3143 0.3085 0.2905 0.2339 0.2692 0.2736 0.2425 0.2513 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85589970 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399583.41765627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33115765 PAW double counting = 61804.58817159 -60183.18962608 entropy T*S EENTRO = 0.00082577 eigenvalues EBANDS = -2549.14488011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89376093 eV energy without entropy = -417.89458670 energy(sigma->0) = -417.89403618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2249 total energy-change (2. order) :-0.1471827E-04 (-0.4771534E-08) number of electron 674.0000009 magnetization -0.0000470 augmentation part 200.1910109 magnetization 0.0001189 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.053822 electrons x Angstroem Tr[quadrupol] -14403.711146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -0.478337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10149E-03 rms(broyden)= 0.98395E-04 rms(prec ) = 0.12947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 11.0827 5.7273 3.8281 2.9931 2.2995 2.2995 1.7014 1.6470 1.5016 1.1365 0.9978 0.9172 0.8545 0.7448 0.7448 0.0134 0.6766 0.6309 0.5954 0.5756 0.5756 0.4879 0.4199 0.4000 0.3803 0.1633 0.1673 0.1736 0.1772 0.3342 0.3259 0.3141 0.3084 0.2934 0.2338 0.2771 0.2771 0.2692 0.2425 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17378095 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399583.40882000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33109504 PAW double counting = 61804.58047514 -60183.18193979 entropy T*S EENTRO = 0.00082476 eigenvalues EBANDS = -2549.47153855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89377564 eV energy without entropy = -417.89460040 energy(sigma->0) = -417.89405056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2429 total energy-change (2. order) :-0.1074349E-04 (-0.1072998E-07) number of electron 674.0000009 magnetization 0.0000091 augmentation part 200.1910073 magnetization 0.0001405 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.054151 electrons x Angstroem Tr[quadrupol] -14403.713219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -0.481258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27196E-03 rms(broyden)= 0.27083E-03 rms(prec ) = 0.39868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 11.1174 5.9495 3.8281 3.2276 2.2822 2.2822 1.7430 1.5795 1.5795 1.2869 0.9947 0.9206 0.8665 0.8665 0.0082 0.7220 0.7220 0.6465 0.6111 0.6111 0.5713 0.4914 0.4199 0.4041 0.3867 0.3737 0.1633 0.1673 0.1735 0.1777 0.3318 0.3216 0.3171 0.3087 0.2916 0.2337 0.2751 0.2751 0.2693 0.2429 0.2470 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17085831 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399583.44327040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33112882 PAW double counting = 61804.57059016 -60183.17210377 entropy T*S EENTRO = 0.00082261 eigenvalues EBANDS = -2549.43415894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89378639 eV energy without entropy = -417.89460899 energy(sigma->0) = -417.89406059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2239 total energy-change (2. order) :-0.5679387E-05 (-0.5598910E-08) number of electron 674.0000009 magnetization 0.0000091 augmentation part 200.1910073 magnetization 0.0001405 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.054316 electrons x Angstroem Tr[quadrupol] -14403.714202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -0.482728 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16938812 Ewald energy TEWEN = 349684.13171351 -Hartree energ DENC = -399583.45852251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33114673 PAW double counting = 61804.56448035 -60183.16602395 entropy T*S EENTRO = 0.00082286 eigenvalues EBANDS = -2549.41743049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89379207 eV energy without entropy = -417.89461492 energy(sigma->0) = -417.89406635 -------------------------------------------------------------------------------------------------------- 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 -73.8625 2 -73.8601 3 -73.8651 4 -73.8510 5 -73.8622 6 -73.8376 7 -73.8563 8 -73.8614 9 -73.8371 10 -73.8531 11 -73.8520 12 -73.8534 13 -73.8395 14 -73.8494 15 -73.8554 16 -73.8397 17 -74.3842 18 -74.3810 19 -74.3945 20 -74.3837 21 -74.3809 22 -74.3880 23 -74.3807 24 -74.3587 25 -74.3860 26 -74.3926 27 -74.3800 28 -74.3601 29 -74.3986 30 -74.3859 31 -74.3540 32 -74.3907 33 -74.3969 34 -74.3736 35 -74.4102 36 -74.3861 37 -74.3757 38 -74.3865 39 -74.3859 40 -74.3793 41 -74.3867 42 -74.4008 43 -74.3975 44 -74.3853 45 -74.3841 46 -74.3897 47 -74.3874 48 -74.3758 49 -73.9813 50 -73.8457 51 -74.1405 52 -73.8580 53 -73.8658 54 -73.8860 55 -73.8615 56 -73.8942 57 -73.8511 58 -73.8615 59 -73.8775 60 -73.8878 61 -73.8951 62 -73.8710 63 -73.9030 64 -73.8915 65 -40.8674 66 -40.6804 67 -39.8339 68 -40.5504 69 -77.5094 70 -77.0849 71 -76.2814 72 -76.3962 73 -94.6571 E-fermi : -0.2158 XC(G=0): -5.1680 alpha+bet : -5.3845 Fermi energy: -0.2158472727 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2915 1.00000 2 -21.9930 1.00000 3 -21.4032 1.00000 4 -20.7549 1.00000 5 -10.3351 1.00000 6 -9.8187 1.00000 7 -9.6208 1.00000 8 -9.3277 1.00000 9 -8.4484 1.00000 10 -7.9901 1.00000 11 -7.9844 1.00000 12 -7.9792 1.00000 13 -7.9764 1.00000 14 -7.9735 1.00000 15 -7.9699 1.00000 16 -7.3696 1.00000 17 -7.2889 1.00000 18 -7.2401 1.00000 19 -7.0564 1.00000 20 -7.0488 1.00000 21 -7.0456 1.00000 22 -6.9204 1.00000 23 -6.9085 1.00000 24 -6.9049 1.00000 25 -6.9029 1.00000 26 -6.8820 1.00000 27 -6.8774 1.00000 28 -6.8748 1.00000 29 -6.8727 1.00000 30 -6.8705 1.00000 31 -6.6414 1.00000 32 -6.4543 1.00000 33 -6.4446 1.00000 34 -6.4412 1.00000 35 -6.4225 1.00000 36 -6.4111 1.00000 37 -6.1597 1.00000 38 -6.1474 1.00000 39 -6.1438 1.00000 40 -6.1431 1.00000 41 -6.1361 1.00000 42 -6.1353 1.00000 43 -6.1344 1.00000 44 -6.1326 1.00000 45 -6.1316 1.00000 46 -6.1288 1.00000 47 -6.1281 1.00000 48 -6.1269 1.00000 49 -6.1236 1.00000 50 -6.1233 1.00000 51 -6.1200 1.00000 52 -6.0306 1.00000 53 -6.0245 1.00000 54 -6.0241 1.00000 55 -5.9909 1.00000 56 -5.9787 1.00000 57 -5.9724 1.00000 58 -5.9668 1.00000 59 -5.9661 1.00000 60 -5.9637 1.00000 61 -5.8396 1.00000 62 -5.7859 1.00000 63 -5.7778 1.00000 64 -5.7764 1.00000 65 -5.7723 1.00000 66 -5.7687 1.00000 67 -5.6842 1.00000 68 -5.6550 1.00000 69 -5.6500 1.00000 70 -5.6477 1.00000 71 -5.6443 1.00000 72 -5.6429 1.00000 73 -5.6106 1.00000 74 -5.3068 1.00000 75 -5.3015 1.00000 76 -5.2987 1.00000 77 -5.2957 1.00000 78 -5.2941 1.00000 79 -5.2921 1.00000 80 -5.2121 1.00000 81 -5.1950 1.00000 82 -5.1910 1.00000 83 -5.1578 1.00000 84 -5.1356 1.00000 85 -5.1349 1.00000 86 -5.1314 1.00000 87 -5.1284 1.00000 88 -5.1109 1.00000 89 -5.0990 1.00000 90 -5.0981 1.00000 91 -5.0933 1.00000 92 -5.0917 1.00000 93 -5.0861 1.00000 94 -5.0830 1.00000 95 -4.8408 1.00000 96 -4.7011 1.00000 97 -4.6826 1.00000 98 -4.6791 1.00000 99 -4.6706 1.00000 100 -4.6663 1.00000 101 -4.6548 1.00000 102 -4.6413 1.00000 103 -4.6367 1.00000 104 -4.6355 1.00000 105 -4.6291 1.00000 106 -4.6267 1.00000 107 -4.6234 1.00000 108 -4.6204 1.00000 109 -4.6184 1.00000 110 -4.6178 1.00000 111 -4.6114 1.00000 112 -4.6027 1.00000 113 -4.5527 1.00000 114 -4.4992 1.00000 115 -4.4951 1.00000 116 -4.4909 1.00000 117 -4.4854 1.00000 118 -4.4834 1.00000 119 -4.4289 1.00000 120 -4.2620 1.00000 121 -4.2171 1.00000 122 -4.2111 1.00000 123 -4.2056 1.00000 124 -4.1983 1.00000 125 -4.1943 1.00000 126 -4.1929 1.00000 127 -4.1886 1.00000 128 -4.1851 1.00000 129 -4.1434 1.00000 130 -4.1209 1.00000 131 -4.1166 1.00000 132 -4.1070 1.00000 133 -4.0686 1.00000 134 -4.0524 1.00000 135 -4.0465 1.00000 136 -4.0408 1.00000 137 -4.0374 1.00000 138 -4.0343 1.00000 139 -4.0010 1.00000 140 -3.9152 1.00000 141 -3.9058 1.00000 142 -3.8976 1.00000 143 -3.8963 1.00000 144 -3.8946 1.00000 145 -3.8843 1.00000 146 -3.8821 1.00000 147 -3.8791 1.00000 148 -3.8712 1.00000 149 -3.7717 1.00000 150 -3.7708 1.00000 151 -3.6705 1.00000 152 -3.6652 1.00000 153 -3.6613 1.00000 154 -3.6607 1.00000 155 -3.6574 1.00000 156 -3.6442 1.00000 157 -3.5988 1.00000 158 -3.5811 1.00000 159 -3.5743 1.00000 160 -3.5693 1.00000 161 -3.4318 1.00000 162 -3.4140 1.00000 163 -3.4132 1.00000 164 -3.4092 1.00000 165 -3.4079 1.00000 166 -3.4001 1.00000 167 -3.3478 1.00000 168 -3.3361 1.00000 169 -3.3136 1.00000 170 -3.3114 1.00000 171 -3.3011 1.00000 172 -3.2946 1.00000 173 -3.2915 1.00000 174 -3.2890 1.00000 175 -3.2461 1.00000 176 -3.2420 1.00000 177 -3.2276 1.00000 178 -3.2212 1.00000 179 -3.2179 1.00000 180 -3.2148 1.00000 181 -3.2114 1.00000 182 -3.2108 1.00000 183 -3.2089 1.00000 184 -3.2065 1.00000 185 -3.2050 1.00000 186 -3.2032 1.00000 187 -3.2026 1.00000 188 -3.2008 1.00000 189 -3.1983 1.00000 190 -3.1961 1.00000 191 -3.1927 1.00000 192 -3.1911 1.00000 193 -3.1877 1.00000 194 -3.1703 1.00000 195 -3.0838 1.00000 196 -3.0814 1.00000 197 -3.0764 1.00000 198 -3.0731 1.00000 199 -3.0692 1.00000 200 -3.0661 1.00000 201 -3.0331 1.00000 202 -3.0242 1.00000 203 -3.0151 1.00000 204 -3.0028 1.00000 205 -2.9986 1.00000 206 -2.9906 1.00000 207 -2.9772 1.00000 208 -2.9528 1.00000 209 -2.9218 1.00000 210 -2.9211 1.00000 211 -2.9095 1.00000 212 -2.8921 1.00000 213 -2.8887 1.00000 214 -2.8832 1.00000 215 -2.8769 1.00000 216 -2.8685 1.00000 217 -2.7931 1.00000 218 -2.5153 1.00000 219 -2.5108 1.00000 220 -2.5067 1.00000 221 -2.5018 1.00000 222 -2.4979 1.00000 223 -2.4917 1.00000 224 -2.4503 1.00000 225 -2.4404 1.00000 226 -2.4385 1.00000 227 -2.4371 1.00000 228 -2.4344 1.00000 229 -2.4324 1.00000 230 -2.4123 1.00000 231 -2.3715 1.00000 232 -2.3698 1.00000 233 -2.3635 1.00000 234 -2.3275 1.00000 235 -2.3162 1.00000 236 -2.3002 1.00000 237 -2.2359 1.00000 238 -2.2318 1.00000 239 -2.2272 1.00000 240 -2.2218 1.00000 241 -2.2208 1.00000 242 -2.2038 1.00000 243 -2.1555 1.00000 244 -2.1533 1.00000 245 -2.1494 1.00000 246 -2.1457 1.00000 247 -2.1246 1.00000 248 -2.0513 1.00000 249 -1.8673 1.00000 250 -1.8594 1.00000 251 -1.8533 1.00000 252 -1.8349 1.00000 253 -1.8330 1.00000 254 -1.8297 1.00000 255 -1.8030 1.00000 256 -1.7955 1.00000 257 -1.7932 1.00000 258 -1.7756 1.00000 259 -1.7678 1.00000 260 -1.7645 1.00000 261 -1.7615 1.00000 262 -1.7560 1.00000 263 -1.7404 1.00000 264 -1.7373 1.00000 265 -1.7325 1.00000 266 -1.7302 1.00000 267 -1.7242 1.00000 268 -1.7210 1.00000 269 -1.5663 1.00000 270 -1.5624 1.00000 271 -1.5589 1.00000 272 -1.5462 1.00000 273 -1.5372 1.00000 274 -1.5334 1.00000 275 -1.5141 1.00000 276 -1.5098 1.00000 277 -1.4964 1.00000 278 -1.4911 1.00000 279 -1.4808 1.00000 280 -1.4634 1.00000 281 -1.4459 1.00000 282 -1.4420 1.00000 283 -1.4375 1.00000 284 -1.4322 1.00000 285 -1.4139 1.00000 286 -1.3983 1.00000 287 -1.3923 1.00000 288 -1.2881 1.00000 289 -1.2827 1.00000 290 -1.2715 1.00000 291 -1.2678 1.00000 292 -1.2661 1.00000 293 -1.2595 1.00000 294 -1.2550 1.00000 295 -1.1744 1.00000 296 -1.1693 1.00000 297 -1.1607 1.00000 298 -0.9816 1.00000 299 -0.9779 1.00000 300 -0.9457 1.00000 301 -0.7829 1.00000 302 -0.7742 1.00000 303 -0.7565 1.00000 304 -0.7525 1.00000 305 -0.7489 1.00000 306 -0.7463 1.00000 307 -0.6917 1.00000 308 -0.6886 1.00000 309 -0.6597 1.00000 310 -0.5609 1.00000 311 -0.5544 1.00000 312 -0.5516 1.00000 313 -0.5431 1.00000 314 -0.5346 1.00000 315 -0.4808 1.00000 316 -0.4375 1.00000 317 -0.4273 1.00000 318 -0.3779 1.00002 319 -0.3548 1.00030 320 -0.3517 1.00042 321 -0.3455 1.00075 322 -0.2440 0.90322 323 -0.2403 0.86406 324 -0.1967 0.20100 325 -0.1922 0.14564 326 -0.1826 0.05318 327 -0.1774 0.01813 328 -0.1750 0.00597 329 -0.1715 -0.00896 330 -0.1700 -0.01427 331 -0.1687 -0.01824 332 -0.1673 -0.02185 333 -0.1649 -0.02706 334 -0.1601 -0.03333 335 -0.1433 -0.02973 336 -0.1181 -0.00921 337 -0.1163 -0.00824 338 -0.1149 -0.00754 339 0.0241 -0.00000 340 0.0404 -0.00000 341 0.0438 -0.00000 342 0.0493 -0.00000 343 0.0639 -0.00000 344 0.0661 -0.00000 345 0.0674 -0.00000 346 0.0702 -0.00000 347 0.0818 -0.00000 348 0.0831 -0.00000 349 0.0843 -0.00000 350 0.0885 -0.00000 351 0.0916 -0.00000 352 0.0960 -0.00000 353 0.2107 -0.00000 354 0.3522 -0.00000 355 0.3594 -0.00000 356 0.3696 -0.00000 357 0.4050 -0.00000 358 0.4054 -0.00000 359 0.4058 -0.00000 360 0.4791 -0.00000 361 0.7264 -0.00000 362 0.7323 -0.00000 363 0.7731 -0.00000 364 1.3121 0.00000 365 1.8456 0.00000 366 1.8482 0.00000 367 1.8517 0.00000 368 1.8529 0.00000 369 1.8545 0.00000 370 1.8547 0.00000 371 2.1077 0.00000 372 2.1166 0.00000 373 2.1455 0.00000 374 2.1478 0.00000 375 2.1615 0.00000 376 2.1769 0.00000 377 2.1824 0.00000 378 2.1907 0.00000 379 2.3237 0.00000 380 2.3756 0.00000 381 2.3783 0.00000 382 2.3890 0.00000 383 2.3921 0.00000 384 2.4031 0.00000 385 2.4301 0.00000 386 2.5220 0.00000 387 2.5250 0.00000 388 2.5510 0.00000 389 2.8543 0.00000 390 2.8590 0.00000 391 2.8670 0.00000 392 3.4546 0.00000 393 3.4811 0.00000 394 3.4890 0.00000 395 3.4957 0.00000 396 3.5236 0.00000 397 3.5845 0.00000 398 4.1990 0.00000 399 4.2911 0.00000 400 4.3552 0.00000 401 4.4584 0.00000 402 4.4728 0.00000 403 4.5576 0.00000 404 4.7517 0.00000 405 5.1428 0.00000 406 5.2577 0.00000 407 5.2756 0.00000 408 5.3141 0.00000 409 5.3281 0.00000 410 5.3608 0.00000 411 5.3938 0.00000 412 5.4163 0.00000 413 5.4775 0.00000 414 5.5085 0.00000 415 5.6651 0.00000 416 5.7899 0.00000 417 5.8493 0.00000 418 5.8693 0.00000 419 5.8789 0.00000 420 5.9240 0.00000 421 5.9844 0.00000 422 6.0173 0.00000 423 6.1225 0.00000 424 6.2651 0.00000 425 6.3148 0.00000 426 6.3836 0.00000 427 6.4065 0.00000 428 6.4345 0.00000 429 6.4636 0.00000 430 6.5387 0.00000 431 6.6613 0.00000 432 6.7869 0.00000 433 6.8071 0.00000 434 6.8516 0.00000 435 6.8894 0.00000 436 7.0170 0.00000 437 7.0349 0.00000 438 7.0615 0.00000 439 7.0759 0.00000 440 7.1563 0.00000 441 7.1713 0.00000 442 7.1964 0.00000 443 7.2174 0.00000 444 7.2681 0.00000 445 7.3116 0.00000 446 7.3707 0.00000 447 7.3872 0.00000 448 7.4825 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2914 1.00000 2 -21.9928 1.00000 3 -21.4031 1.00000 4 -20.7548 1.00000 5 -10.3351 1.00000 6 -9.6222 1.00000 7 -9.5737 1.00000 8 -9.3275 1.00000 9 -8.8949 1.00000 10 -8.2879 1.00000 11 -8.2821 1.00000 12 -8.2081 1.00000 13 -7.5752 1.00000 14 -7.4003 1.00000 15 -7.3937 1.00000 16 -7.2764 1.00000 17 -7.2545 1.00000 18 -7.0944 1.00000 19 -7.0612 1.00000 20 -7.0572 1.00000 21 -7.0429 1.00000 22 -7.0316 1.00000 23 -6.8852 1.00000 24 -6.8781 1.00000 25 -6.8223 1.00000 26 -6.7262 1.00000 27 -6.7196 1.00000 28 -6.7011 1.00000 29 -6.6662 1.00000 30 -6.6542 1.00000 31 -6.6377 1.00000 32 -6.5432 1.00000 33 -6.5322 1.00000 34 -6.5141 1.00000 35 -6.4491 1.00000 36 -6.4390 1.00000 37 -6.4278 1.00000 38 -6.4173 1.00000 39 -6.4109 1.00000 40 -6.3312 1.00000 41 -6.3198 1.00000 42 -6.3151 1.00000 43 -6.2922 1.00000 44 -6.2882 1.00000 45 -6.1837 1.00000 46 -6.1745 1.00000 47 -6.1618 1.00000 48 -6.1193 1.00000 49 -6.0804 1.00000 50 -6.0761 1.00000 51 -6.0152 1.00000 52 -6.0081 1.00000 53 -5.9886 1.00000 54 -5.9762 1.00000 55 -5.9557 1.00000 56 -5.9467 1.00000 57 -5.9401 1.00000 58 -5.9214 1.00000 59 -5.9175 1.00000 60 -5.9158 1.00000 61 -5.9099 1.00000 62 -5.9032 1.00000 63 -5.9010 1.00000 64 -5.8977 1.00000 65 -5.8147 1.00000 66 -5.8094 1.00000 67 -5.7638 1.00000 68 -5.7420 1.00000 69 -5.7222 1.00000 70 -5.6748 1.00000 71 -5.6463 1.00000 72 -5.6184 1.00000 73 -5.5634 1.00000 74 -5.5499 1.00000 75 -5.5454 1.00000 76 -5.5091 1.00000 77 -5.4941 1.00000 78 -5.4886 1.00000 79 -5.3599 1.00000 80 -5.3568 1.00000 81 -5.2478 1.00000 82 -5.2398 1.00000 83 -5.1813 1.00000 84 -5.1749 1.00000 85 -5.1426 1.00000 86 -5.1233 1.00000 87 -5.1113 1.00000 88 -5.0361 1.00000 89 -5.0298 1.00000 90 -5.0088 1.00000 91 -5.0032 1.00000 92 -4.9847 1.00000 93 -4.9635 1.00000 94 -4.9451 1.00000 95 -4.9326 1.00000 96 -4.8965 1.00000 97 -4.8525 1.00000 98 -4.8372 1.00000 99 -4.8175 1.00000 100 -4.7795 1.00000 101 -4.7606 1.00000 102 -4.7353 1.00000 103 -4.7298 1.00000 104 -4.7108 1.00000 105 -4.7024 1.00000 106 -4.6628 1.00000 107 -4.6542 1.00000 108 -4.6311 1.00000 109 -4.5877 1.00000 110 -4.5751 1.00000 111 -4.5514 1.00000 112 -4.5270 1.00000 113 -4.5132 1.00000 114 -4.5046 1.00000 115 -4.4661 1.00000 116 -4.4587 1.00000 117 -4.4201 1.00000 118 -4.3345 1.00000 119 -4.3278 1.00000 120 -4.3164 1.00000 121 -4.2933 1.00000 122 -4.2838 1.00000 123 -4.2246 1.00000 124 -4.2115 1.00000 125 -4.1986 1.00000 126 -4.1339 1.00000 127 -4.1241 1.00000 128 -4.1219 1.00000 129 -4.1147 1.00000 130 -4.0880 1.00000 131 -4.0605 1.00000 132 -4.0226 1.00000 133 -4.0194 1.00000 134 -4.0154 1.00000 135 -4.0076 1.00000 136 -3.9975 1.00000 137 -3.9694 1.00000 138 -3.9477 1.00000 139 -3.9346 1.00000 140 -3.9181 1.00000 141 -3.9108 1.00000 142 -3.8920 1.00000 143 -3.8900 1.00000 144 -3.8530 1.00000 145 -3.8395 1.00000 146 -3.8079 1.00000 147 -3.7341 1.00000 148 -3.7253 1.00000 149 -3.7176 1.00000 150 -3.7118 1.00000 151 -3.7043 1.00000 152 -3.6992 1.00000 153 -3.6752 1.00000 154 -3.6415 1.00000 155 -3.6316 1.00000 156 -3.6200 1.00000 157 -3.6014 1.00000 158 -3.5853 1.00000 159 -3.5782 1.00000 160 -3.5629 1.00000 161 -3.5499 1.00000 162 -3.5195 1.00000 163 -3.5145 1.00000 164 -3.5084 1.00000 165 -3.4995 1.00000 166 -3.4931 1.00000 167 -3.4857 1.00000 168 -3.4573 1.00000 169 -3.4461 1.00000 170 -3.4400 1.00000 171 -3.3908 1.00000 172 -3.3854 1.00000 173 -3.3813 1.00000 174 -3.3602 1.00000 175 -3.3534 1.00000 176 -3.3439 1.00000 177 -3.3309 1.00000 178 -3.3205 1.00000 179 -3.3120 1.00000 180 -3.3022 1.00000 181 -3.2913 1.00000 182 -3.2520 1.00000 183 -3.2323 1.00000 184 -3.2220 1.00000 185 -3.2049 1.00000 186 -3.1924 1.00000 187 -3.1865 1.00000 188 -3.1684 1.00000 189 -3.1646 1.00000 190 -3.1515 1.00000 191 -3.1445 1.00000 192 -3.1400 1.00000 193 -3.1370 1.00000 194 -3.1197 1.00000 195 -3.1118 1.00000 196 -3.1061 1.00000 197 -3.0933 1.00000 198 -3.0562 1.00000 199 -3.0338 1.00000 200 -2.9944 1.00000 201 -2.9655 1.00000 202 -2.9483 1.00000 203 -2.9213 1.00000 204 -2.8719 1.00000 205 -2.8618 1.00000 206 -2.8430 1.00000 207 -2.8370 1.00000 208 -2.8219 1.00000 209 -2.8026 1.00000 210 -2.7349 1.00000 211 -2.7220 1.00000 212 -2.7178 1.00000 213 -2.7133 1.00000 214 -2.7055 1.00000 215 -2.5799 1.00000 216 -2.5700 1.00000 217 -2.5519 1.00000 218 -2.5475 1.00000 219 -2.5257 1.00000 220 -2.5166 1.00000 221 -2.4456 1.00000 222 -2.3982 1.00000 223 -2.3917 1.00000 224 -2.3875 1.00000 225 -2.3759 1.00000 226 -2.3750 1.00000 227 -2.3686 1.00000 228 -2.3661 1.00000 229 -2.3617 1.00000 230 -2.3468 1.00000 231 -2.3429 1.00000 232 -2.3332 1.00000 233 -2.2962 1.00000 234 -2.2820 1.00000 235 -2.2740 1.00000 236 -2.2593 1.00000 237 -2.2584 1.00000 238 -2.1839 1.00000 239 -2.1816 1.00000 240 -2.1662 1.00000 241 -2.1571 1.00000 242 -2.1279 1.00000 243 -2.1135 1.00000 244 -2.0958 1.00000 245 -2.0486 1.00000 246 -2.0029 1.00000 247 -1.9735 1.00000 248 -1.9637 1.00000 249 -1.9392 1.00000 250 -1.9280 1.00000 251 -1.9096 1.00000 252 -1.9032 1.00000 253 -1.8349 1.00000 254 -1.8188 1.00000 255 -1.7964 1.00000 256 -1.7809 1.00000 257 -1.7256 1.00000 258 -1.7143 1.00000 259 -1.6468 1.00000 260 -1.6209 1.00000 261 -1.6157 1.00000 262 -1.6027 1.00000 263 -1.5926 1.00000 264 -1.5814 1.00000 265 -1.5762 1.00000 266 -1.5320 1.00000 267 -1.5212 1.00000 268 -1.4448 1.00000 269 -1.4342 1.00000 270 -1.4093 1.00000 271 -1.4076 1.00000 272 -1.3971 1.00000 273 -1.3759 1.00000 274 -1.3598 1.00000 275 -1.3494 1.00000 276 -1.3313 1.00000 277 -1.3241 1.00000 278 -1.3185 1.00000 279 -1.3121 1.00000 280 -1.3082 1.00000 281 -1.2820 1.00000 282 -1.2678 1.00000 283 -1.2611 1.00000 284 -1.2392 1.00000 285 -1.2142 1.00000 286 -1.2130 1.00000 287 -1.1946 1.00000 288 -1.1701 1.00000 289 -1.1525 1.00000 290 -1.1113 1.00000 291 -1.1055 1.00000 292 -1.0719 1.00000 293 -1.0530 1.00000 294 -1.0514 1.00000 295 -1.0465 1.00000 296 -1.0380 1.00000 297 -1.0047 1.00000 298 -0.8981 1.00000 299 -0.8855 1.00000 300 -0.8583 1.00000 301 -0.8432 1.00000 302 -0.8332 1.00000 303 -0.8265 1.00000 304 -0.8091 1.00000 305 -0.7821 1.00000 306 -0.7660 1.00000 307 -0.7261 1.00000 308 -0.7091 1.00000 309 -0.6971 1.00000 310 -0.6615 1.00000 311 -0.6476 1.00000 312 -0.6435 1.00000 313 -0.6311 1.00000 314 -0.5950 1.00000 315 -0.5826 1.00000 316 -0.5809 1.00000 317 -0.5360 1.00000 318 -0.5301 1.00000 319 -0.5213 1.00000 320 -0.5042 1.00000 321 -0.4715 1.00000 322 -0.4639 1.00000 323 -0.4297 1.00000 324 -0.4215 1.00000 325 -0.4075 1.00000 326 -0.4021 1.00000 327 -0.3953 1.00000 328 -0.3831 1.00001 329 -0.3800 1.00002 330 -0.3520 1.00040 331 -0.3482 1.00058 332 -0.3360 1.00177 333 -0.3313 1.00261 334 -0.3225 1.00507 335 -0.3206 1.00582 336 -0.2737 1.03467 337 -0.2333 0.77614 338 -0.2096 0.39590 339 -0.2029 0.28842 340 -0.1898 0.11848 341 -0.1533 -0.03536 342 -0.1433 -0.02980 343 -0.1388 -0.02576 344 -0.1351 -0.02237 345 -0.1290 -0.01693 346 -0.1235 -0.01267 347 -0.0994 -0.00241 348 -0.0982 -0.00217 349 0.0199 -0.00000 350 0.0502 -0.00000 351 0.0581 -0.00000 352 0.0894 -0.00000 353 0.0979 -0.00000 354 0.1188 -0.00000 355 0.1276 -0.00000 356 0.1354 -0.00000 357 0.3223 -0.00000 358 0.4411 -0.00000 359 0.4590 -0.00000 360 0.4611 -0.00000 361 0.5561 -0.00000 362 0.5981 -0.00000 363 0.6420 -0.00000 364 0.6493 -0.00000 365 0.7214 -0.00000 366 1.2416 0.00000 367 1.3208 0.00000 368 1.3946 0.00000 369 1.4027 0.00000 370 1.4746 0.00000 371 1.5634 0.00000 372 1.6659 0.00000 373 1.7087 0.00000 374 1.7666 0.00000 375 1.7694 0.00000 376 1.8546 0.00000 377 1.9626 0.00000 378 2.0901 0.00000 379 2.1014 0.00000 380 2.2747 0.00000 381 2.2834 0.00000 382 2.7292 0.00000 383 2.7557 0.00000 384 2.7764 0.00000 385 2.8048 0.00000 386 2.9525 0.00000 387 3.0663 0.00000 388 3.3117 0.00000 389 3.3139 0.00000 390 3.3406 0.00000 391 3.3652 0.00000 392 3.7553 0.00000 393 3.7908 0.00000 394 3.8834 0.00000 395 3.9560 0.00000 396 4.0303 0.00000 397 4.0818 0.00000 398 4.1120 0.00000 399 4.2383 0.00000 400 4.2562 0.00000 401 4.7009 0.00000 402 5.0028 0.00000 403 5.0448 0.00000 404 5.0522 0.00000 405 5.1728 0.00000 406 5.2012 0.00000 407 5.2622 0.00000 408 5.3097 0.00000 409 5.3805 0.00000 410 5.4090 0.00000 411 5.4524 0.00000 412 5.5168 0.00000 413 5.5732 0.00000 414 5.6735 0.00000 415 5.7402 0.00000 416 5.7698 0.00000 417 5.8670 0.00000 418 5.8877 0.00000 419 5.9311 0.00000 420 5.9659 0.00000 421 5.9795 0.00000 422 5.9826 0.00000 423 5.9938 0.00000 424 6.0277 0.00000 425 6.0600 0.00000 426 6.1195 0.00000 427 6.1515 0.00000 428 6.2414 0.00000 429 6.3089 0.00000 430 6.4277 0.00000 431 6.4902 0.00000 432 6.5185 0.00000 433 6.6170 0.00000 434 6.6810 0.00000 435 6.7113 0.00000 436 6.7546 0.00000 437 6.7749 0.00000 438 6.7905 0.00000 439 6.8049 0.00000 440 6.8452 0.00000 441 6.8703 0.00000 442 6.9003 0.00000 443 6.9159 0.00000 444 6.9478 0.00000 445 7.0588 0.00000 446 7.1757 0.00000 447 7.2538 0.00000 448 7.3039 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2914 1.00000 2 -21.9928 1.00000 3 -21.4031 1.00000 4 -20.7549 1.00000 5 -10.3350 1.00000 6 -9.6222 1.00000 7 -9.5736 1.00000 8 -9.3274 1.00000 9 -8.8952 1.00000 10 -8.2880 1.00000 11 -8.2817 1.00000 12 -8.2082 1.00000 13 -7.5744 1.00000 14 -7.4011 1.00000 15 -7.3929 1.00000 16 -7.2723 1.00000 17 -7.2643 1.00000 18 -7.0958 1.00000 19 -7.0623 1.00000 20 -7.0579 1.00000 21 -7.0391 1.00000 22 -7.0292 1.00000 23 -6.8817 1.00000 24 -6.8779 1.00000 25 -6.8223 1.00000 26 -6.7279 1.00000 27 -6.7171 1.00000 28 -6.7001 1.00000 29 -6.6655 1.00000 30 -6.6540 1.00000 31 -6.6363 1.00000 32 -6.5436 1.00000 33 -6.5336 1.00000 34 -6.5178 1.00000 35 -6.4479 1.00000 36 -6.4395 1.00000 37 -6.4274 1.00000 38 -6.4235 1.00000 39 -6.4118 1.00000 40 -6.3330 1.00000 41 -6.3203 1.00000 42 -6.3129 1.00000 43 -6.2921 1.00000 44 -6.2867 1.00000 45 -6.1844 1.00000 46 -6.1747 1.00000 47 -6.1636 1.00000 48 -6.1177 1.00000 49 -6.0755 1.00000 50 -6.0741 1.00000 51 -6.0206 1.00000 52 -6.0073 1.00000 53 -5.9851 1.00000 54 -5.9766 1.00000 55 -5.9558 1.00000 56 -5.9463 1.00000 57 -5.9410 1.00000 58 -5.9225 1.00000 59 -5.9165 1.00000 60 -5.9146 1.00000 61 -5.9065 1.00000 62 -5.9036 1.00000 63 -5.9012 1.00000 64 -5.8953 1.00000 65 -5.8170 1.00000 66 -5.8071 1.00000 67 -5.7676 1.00000 68 -5.7429 1.00000 69 -5.7245 1.00000 70 -5.6744 1.00000 71 -5.6457 1.00000 72 -5.6192 1.00000 73 -5.5631 1.00000 74 -5.5464 1.00000 75 -5.5453 1.00000 76 -5.5077 1.00000 77 -5.4944 1.00000 78 -5.4908 1.00000 79 -5.3615 1.00000 80 -5.3579 1.00000 81 -5.2477 1.00000 82 -5.2411 1.00000 83 -5.1800 1.00000 84 -5.1722 1.00000 85 -5.1372 1.00000 86 -5.1225 1.00000 87 -5.1181 1.00000 88 -5.0382 1.00000 89 -5.0309 1.00000 90 -5.0135 1.00000 91 -5.0028 1.00000 92 -4.9717 1.00000 93 -4.9642 1.00000 94 -4.9358 1.00000 95 -4.9301 1.00000 96 -4.9190 1.00000 97 -4.8462 1.00000 98 -4.8379 1.00000 99 -4.8079 1.00000 100 -4.7801 1.00000 101 -4.7656 1.00000 102 -4.7376 1.00000 103 -4.7284 1.00000 104 -4.7089 1.00000 105 -4.7051 1.00000 106 -4.6781 1.00000 107 -4.6559 1.00000 108 -4.6120 1.00000 109 -4.5850 1.00000 110 -4.5770 1.00000 111 -4.5526 1.00000 112 -4.5430 1.00000 113 -4.5159 1.00000 114 -4.5002 1.00000 115 -4.4667 1.00000 116 -4.4582 1.00000 117 -4.4189 1.00000 118 -4.3373 1.00000 119 -4.3279 1.00000 120 -4.3162 1.00000 121 -4.2970 1.00000 122 -4.2793 1.00000 123 -4.2303 1.00000 124 -4.2087 1.00000 125 -4.1846 1.00000 126 -4.1335 1.00000 127 -4.1236 1.00000 128 -4.1187 1.00000 129 -4.1022 1.00000 130 -4.0850 1.00000 131 -4.0759 1.00000 132 -4.0253 1.00000 133 -4.0164 1.00000 134 -4.0157 1.00000 135 -4.0113 1.00000 136 -4.0004 1.00000 137 -3.9669 1.00000 138 -3.9465 1.00000 139 -3.9343 1.00000 140 -3.9211 1.00000 141 -3.9074 1.00000 142 -3.8936 1.00000 143 -3.8841 1.00000 144 -3.8459 1.00000 145 -3.8277 1.00000 146 -3.8209 1.00000 147 -3.7304 1.00000 148 -3.7257 1.00000 149 -3.7170 1.00000 150 -3.7133 1.00000 151 -3.7035 1.00000 152 -3.7007 1.00000 153 -3.6733 1.00000 154 -3.6414 1.00000 155 -3.6322 1.00000 156 -3.6166 1.00000 157 -3.6080 1.00000 158 -3.5850 1.00000 159 -3.5785 1.00000 160 -3.5599 1.00000 161 -3.5513 1.00000 162 -3.5218 1.00000 163 -3.5163 1.00000 164 -3.5080 1.00000 165 -3.4989 1.00000 166 -3.4946 1.00000 167 -3.4845 1.00000 168 -3.4615 1.00000 169 -3.4519 1.00000 170 -3.4402 1.00000 171 -3.3923 1.00000 172 -3.3869 1.00000 173 -3.3715 1.00000 174 -3.3613 1.00000 175 -3.3566 1.00000 176 -3.3451 1.00000 177 -3.3324 1.00000 178 -3.3276 1.00000 179 -3.3131 1.00000 180 -3.3023 1.00000 181 -3.2969 1.00000 182 -3.2456 1.00000 183 -3.2362 1.00000 184 -3.2231 1.00000 185 -3.2024 1.00000 186 -3.1976 1.00000 187 -3.1888 1.00000 188 -3.1664 1.00000 189 -3.1654 1.00000 190 -3.1486 1.00000 191 -3.1438 1.00000 192 -3.1391 1.00000 193 -3.1333 1.00000 194 -3.1184 1.00000 195 -3.1153 1.00000 196 -3.1059 1.00000 197 -3.0934 1.00000 198 -3.0567 1.00000 199 -3.0336 1.00000 200 -2.9947 1.00000 201 -2.9607 1.00000 202 -2.9436 1.00000 203 -2.9350 1.00000 204 -2.8724 1.00000 205 -2.8566 1.00000 206 -2.8492 1.00000 207 -2.8286 1.00000 208 -2.8246 1.00000 209 -2.7918 1.00000 210 -2.7339 1.00000 211 -2.7201 1.00000 212 -2.7147 1.00000 213 -2.7124 1.00000 214 -2.7053 1.00000 215 -2.5793 1.00000 216 -2.5705 1.00000 217 -2.5550 1.00000 218 -2.5475 1.00000 219 -2.5325 1.00000 220 -2.5186 1.00000 221 -2.4496 1.00000 222 -2.3978 1.00000 223 -2.3942 1.00000 224 -2.3845 1.00000 225 -2.3808 1.00000 226 -2.3759 1.00000 227 -2.3713 1.00000 228 -2.3670 1.00000 229 -2.3615 1.00000 230 -2.3500 1.00000 231 -2.3364 1.00000 232 -2.3308 1.00000 233 -2.2974 1.00000 234 -2.2826 1.00000 235 -2.2702 1.00000 236 -2.2618 1.00000 237 -2.2557 1.00000 238 -2.1808 1.00000 239 -2.1761 1.00000 240 -2.1680 1.00000 241 -2.1652 1.00000 242 -2.1244 1.00000 243 -2.1116 1.00000 244 -2.0929 1.00000 245 -2.0430 1.00000 246 -2.0054 1.00000 247 -1.9729 1.00000 248 -1.9693 1.00000 249 -1.9381 1.00000 250 -1.9264 1.00000 251 -1.9103 1.00000 252 -1.9013 1.00000 253 -1.8305 1.00000 254 -1.8253 1.00000 255 -1.7971 1.00000 256 -1.7830 1.00000 257 -1.7214 1.00000 258 -1.7167 1.00000 259 -1.6420 1.00000 260 -1.6260 1.00000 261 -1.6168 1.00000 262 -1.6000 1.00000 263 -1.5886 1.00000 264 -1.5794 1.00000 265 -1.5768 1.00000 266 -1.5343 1.00000 267 -1.5221 1.00000 268 -1.4460 1.00000 269 -1.4319 1.00000 270 -1.4106 1.00000 271 -1.4033 1.00000 272 -1.3991 1.00000 273 -1.3771 1.00000 274 -1.3576 1.00000 275 -1.3536 1.00000 276 -1.3342 1.00000 277 -1.3284 1.00000 278 -1.3184 1.00000 279 -1.3122 1.00000 280 -1.3055 1.00000 281 -1.2817 1.00000 282 -1.2701 1.00000 283 -1.2635 1.00000 284 -1.2394 1.00000 285 -1.2148 1.00000 286 -1.2110 1.00000 287 -1.1968 1.00000 288 -1.1724 1.00000 289 -1.1439 1.00000 290 -1.1099 1.00000 291 -1.1074 1.00000 292 -1.0718 1.00000 293 -1.0520 1.00000 294 -1.0496 1.00000 295 -1.0459 1.00000 296 -1.0387 1.00000 297 -1.0112 1.00000 298 -0.8995 1.00000 299 -0.8860 1.00000 300 -0.8556 1.00000 301 -0.8431 1.00000 302 -0.8302 1.00000 303 -0.8266 1.00000 304 -0.8092 1.00000 305 -0.7832 1.00000 306 -0.7639 1.00000 307 -0.7303 1.00000 308 -0.7117 1.00000 309 -0.6962 1.00000 310 -0.6616 1.00000 311 -0.6456 1.00000 312 -0.6446 1.00000 313 -0.6290 1.00000 314 -0.5958 1.00000 315 -0.5830 1.00000 316 -0.5778 1.00000 317 -0.5347 1.00000 318 -0.5286 1.00000 319 -0.5220 1.00000 320 -0.5069 1.00000 321 -0.4711 1.00000 322 -0.4645 1.00000 323 -0.4302 1.00000 324 -0.4263 1.00000 325 -0.4057 1.00000 326 -0.4025 1.00000 327 -0.3937 1.00000 328 -0.3829 1.00001 329 -0.3808 1.00002 330 -0.3517 1.00042 331 -0.3471 1.00065 332 -0.3348 1.00195 333 -0.3342 1.00206 334 -0.3215 1.00546 335 -0.3164 1.00774 336 -0.2703 1.03210 337 -0.2323 0.76316 338 -0.2071 0.35418 339 -0.2014 0.26672 340 -0.1881 0.10139 341 -0.1518 -0.03500 342 -0.1429 -0.02946 343 -0.1390 -0.02595 344 -0.1340 -0.02135 345 -0.1300 -0.01785 346 -0.1274 -0.01567 347 -0.1002 -0.00256 348 -0.0978 -0.00211 349 0.0180 -0.00000 350 0.0477 -0.00000 351 0.0582 -0.00000 352 0.0888 -0.00000 353 0.0983 -0.00000 354 0.1186 -0.00000 355 0.1275 -0.00000 356 0.1353 -0.00000 357 0.3252 -0.00000 358 0.4407 -0.00000 359 0.4588 -0.00000 360 0.4604 -0.00000 361 0.5551 -0.00000 362 0.5992 -0.00000 363 0.6417 -0.00000 364 0.6515 -0.00000 365 0.7251 -0.00000 366 1.2415 0.00000 367 1.3210 0.00000 368 1.3935 0.00000 369 1.4019 0.00000 370 1.4782 0.00000 371 1.5595 0.00000 372 1.6633 0.00000 373 1.7093 0.00000 374 1.7666 0.00000 375 1.7691 0.00000 376 1.8511 0.00000 377 1.9687 0.00000 378 2.0923 0.00000 379 2.0974 0.00000 380 2.2757 0.00000 381 2.2800 0.00000 382 2.7270 0.00000 383 2.7620 0.00000 384 2.7710 0.00000 385 2.8077 0.00000 386 2.9571 0.00000 387 3.0509 0.00000 388 3.3126 0.00000 389 3.3142 0.00000 390 3.3429 0.00000 391 3.3610 0.00000 392 3.7499 0.00000 393 3.7907 0.00000 394 3.9128 0.00000 395 3.9459 0.00000 396 4.0184 0.00000 397 4.0828 0.00000 398 4.1249 0.00000 399 4.2398 0.00000 400 4.2551 0.00000 401 4.6795 0.00000 402 5.0363 0.00000 403 5.0453 0.00000 404 5.0607 0.00000 405 5.1212 0.00000 406 5.1974 0.00000 407 5.2501 0.00000 408 5.3454 0.00000 409 5.3930 0.00000 410 5.4282 0.00000 411 5.4514 0.00000 412 5.5156 0.00000 413 5.5854 0.00000 414 5.7072 0.00000 415 5.7273 0.00000 416 5.7754 0.00000 417 5.8364 0.00000 418 5.9050 0.00000 419 5.9442 0.00000 420 5.9698 0.00000 421 5.9765 0.00000 422 5.9865 0.00000 423 5.9960 0.00000 424 6.0180 0.00000 425 6.0532 0.00000 426 6.0745 0.00000 427 6.1197 0.00000 428 6.2026 0.00000 429 6.3221 0.00000 430 6.4485 0.00000 431 6.4745 0.00000 432 6.5211 0.00000 433 6.5753 0.00000 434 6.6474 0.00000 435 6.7083 0.00000 436 6.7466 0.00000 437 6.7695 0.00000 438 6.7885 0.00000 439 6.8158 0.00000 440 6.8539 0.00000 441 6.8870 0.00000 442 6.9154 0.00000 443 6.9335 0.00000 444 6.9862 0.00000 445 6.9963 0.00000 446 7.0900 0.00000 447 7.2069 0.00000 448 7.2363 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2914 1.00000 2 -21.9928 1.00000 3 -21.4031 1.00000 4 -20.7549 1.00000 5 -10.3351 1.00000 6 -9.6228 1.00000 7 -9.5733 1.00000 8 -9.3276 1.00000 9 -8.8952 1.00000 10 -8.2856 1.00000 11 -8.2831 1.00000 12 -8.2084 1.00000 13 -7.5763 1.00000 14 -7.3975 1.00000 15 -7.3944 1.00000 16 -7.2831 1.00000 17 -7.2475 1.00000 18 -7.0933 1.00000 19 -7.0629 1.00000 20 -7.0574 1.00000 21 -7.0453 1.00000 22 -7.0312 1.00000 23 -6.8874 1.00000 24 -6.8752 1.00000 25 -6.8229 1.00000 26 -6.7261 1.00000 27 -6.7200 1.00000 28 -6.7052 1.00000 29 -6.6653 1.00000 30 -6.6532 1.00000 31 -6.6332 1.00000 32 -6.5434 1.00000 33 -6.5393 1.00000 34 -6.5109 1.00000 35 -6.4499 1.00000 36 -6.4377 1.00000 37 -6.4277 1.00000 38 -6.4172 1.00000 39 -6.4108 1.00000 40 -6.3283 1.00000 41 -6.3216 1.00000 42 -6.3154 1.00000 43 -6.2937 1.00000 44 -6.2909 1.00000 45 -6.1803 1.00000 46 -6.1772 1.00000 47 -6.1601 1.00000 48 -6.1150 1.00000 49 -6.0827 1.00000 50 -6.0750 1.00000 51 -6.0095 1.00000 52 -6.0058 1.00000 53 -5.9896 1.00000 54 -5.9756 1.00000 55 -5.9551 1.00000 56 -5.9484 1.00000 57 -5.9324 1.00000 58 -5.9252 1.00000 59 -5.9203 1.00000 60 -5.9148 1.00000 61 -5.9107 1.00000 62 -5.9021 1.00000 63 -5.8996 1.00000 64 -5.8977 1.00000 65 -5.8153 1.00000 66 -5.8104 1.00000 67 -5.7651 1.00000 68 -5.7413 1.00000 69 -5.7292 1.00000 70 -5.6762 1.00000 71 -5.6494 1.00000 72 -5.6125 1.00000 73 -5.5652 1.00000 74 -5.5495 1.00000 75 -5.5445 1.00000 76 -5.5049 1.00000 77 -5.4949 1.00000 78 -5.4907 1.00000 79 -5.3587 1.00000 80 -5.3564 1.00000 81 -5.2462 1.00000 82 -5.2400 1.00000 83 -5.1914 1.00000 84 -5.1796 1.00000 85 -5.1378 1.00000 86 -5.1233 1.00000 87 -5.1123 1.00000 88 -5.0408 1.00000 89 -5.0305 1.00000 90 -5.0136 1.00000 91 -5.0033 1.00000 92 -4.9775 1.00000 93 -4.9640 1.00000 94 -4.9396 1.00000 95 -4.9303 1.00000 96 -4.8977 1.00000 97 -4.8674 1.00000 98 -4.8369 1.00000 99 -4.8103 1.00000 100 -4.7799 1.00000 101 -4.7439 1.00000 102 -4.7362 1.00000 103 -4.7252 1.00000 104 -4.7090 1.00000 105 -4.7033 1.00000 106 -4.6649 1.00000 107 -4.6521 1.00000 108 -4.6250 1.00000 109 -4.5878 1.00000 110 -4.5744 1.00000 111 -4.5555 1.00000 112 -4.5506 1.00000 113 -4.5158 1.00000 114 -4.5016 1.00000 115 -4.4682 1.00000 116 -4.4545 1.00000 117 -4.4156 1.00000 118 -4.3418 1.00000 119 -4.3290 1.00000 120 -4.3218 1.00000 121 -4.2953 1.00000 122 -4.2784 1.00000 123 -4.2307 1.00000 124 -4.2082 1.00000 125 -4.1772 1.00000 126 -4.1340 1.00000 127 -4.1204 1.00000 128 -4.1189 1.00000 129 -4.1072 1.00000 130 -4.0856 1.00000 131 -4.0746 1.00000 132 -4.0253 1.00000 133 -4.0196 1.00000 134 -4.0154 1.00000 135 -4.0064 1.00000 136 -3.9968 1.00000 137 -3.9595 1.00000 138 -3.9427 1.00000 139 -3.9392 1.00000 140 -3.9189 1.00000 141 -3.9124 1.00000 142 -3.8956 1.00000 143 -3.8920 1.00000 144 -3.8552 1.00000 145 -3.8421 1.00000 146 -3.8124 1.00000 147 -3.7329 1.00000 148 -3.7225 1.00000 149 -3.7173 1.00000 150 -3.7104 1.00000 151 -3.7042 1.00000 152 -3.7009 1.00000 153 -3.6736 1.00000 154 -3.6350 1.00000 155 -3.6314 1.00000 156 -3.6165 1.00000 157 -3.6055 1.00000 158 -3.5877 1.00000 159 -3.5836 1.00000 160 -3.5634 1.00000 161 -3.5462 1.00000 162 -3.5241 1.00000 163 -3.5183 1.00000 164 -3.5131 1.00000 165 -3.4959 1.00000 166 -3.4943 1.00000 167 -3.4879 1.00000 168 -3.4646 1.00000 169 -3.4494 1.00000 170 -3.4413 1.00000 171 -3.3933 1.00000 172 -3.3899 1.00000 173 -3.3725 1.00000 174 -3.3582 1.00000 175 -3.3543 1.00000 176 -3.3416 1.00000 177 -3.3351 1.00000 178 -3.3271 1.00000 179 -3.3147 1.00000 180 -3.3002 1.00000 181 -3.2935 1.00000 182 -3.2480 1.00000 183 -3.2381 1.00000 184 -3.2233 1.00000 185 -3.1999 1.00000 186 -3.1907 1.00000 187 -3.1878 1.00000 188 -3.1711 1.00000 189 -3.1589 1.00000 190 -3.1527 1.00000 191 -3.1439 1.00000 192 -3.1378 1.00000 193 -3.1321 1.00000 194 -3.1138 1.00000 195 -3.1077 1.00000 196 -3.1053 1.00000 197 -3.0895 1.00000 198 -3.0692 1.00000 199 -3.0335 1.00000 200 -2.9944 1.00000 201 -2.9528 1.00000 202 -2.9500 1.00000 203 -2.9288 1.00000 204 -2.8714 1.00000 205 -2.8630 1.00000 206 -2.8478 1.00000 207 -2.8277 1.00000 208 -2.8202 1.00000 209 -2.8063 1.00000 210 -2.7350 1.00000 211 -2.7226 1.00000 212 -2.7204 1.00000 213 -2.7117 1.00000 214 -2.7052 1.00000 215 -2.5815 1.00000 216 -2.5734 1.00000 217 -2.5482 1.00000 218 -2.5474 1.00000 219 -2.5381 1.00000 220 -2.5092 1.00000 221 -2.4520 1.00000 222 -2.3973 1.00000 223 -2.3894 1.00000 224 -2.3858 1.00000 225 -2.3787 1.00000 226 -2.3723 1.00000 227 -2.3715 1.00000 228 -2.3664 1.00000 229 -2.3622 1.00000 230 -2.3471 1.00000 231 -2.3385 1.00000 232 -2.3281 1.00000 233 -2.2973 1.00000 234 -2.2778 1.00000 235 -2.2751 1.00000 236 -2.2596 1.00000 237 -2.2540 1.00000 238 -2.1829 1.00000 239 -2.1784 1.00000 240 -2.1654 1.00000 241 -2.1627 1.00000 242 -2.1221 1.00000 243 -2.1115 1.00000 244 -2.1039 1.00000 245 -2.0387 1.00000 246 -2.0044 1.00000 247 -1.9732 1.00000 248 -1.9657 1.00000 249 -1.9348 1.00000 250 -1.9235 1.00000 251 -1.9155 1.00000 252 -1.9065 1.00000 253 -1.8322 1.00000 254 -1.8223 1.00000 255 -1.7944 1.00000 256 -1.7867 1.00000 257 -1.7231 1.00000 258 -1.7127 1.00000 259 -1.6476 1.00000 260 -1.6234 1.00000 261 -1.6188 1.00000 262 -1.5990 1.00000 263 -1.5908 1.00000 264 -1.5795 1.00000 265 -1.5751 1.00000 266 -1.5333 1.00000 267 -1.5220 1.00000 268 -1.4439 1.00000 269 -1.4348 1.00000 270 -1.4109 1.00000 271 -1.4060 1.00000 272 -1.3998 1.00000 273 -1.3785 1.00000 274 -1.3559 1.00000 275 -1.3503 1.00000 276 -1.3331 1.00000 277 -1.3205 1.00000 278 -1.3148 1.00000 279 -1.3122 1.00000 280 -1.3050 1.00000 281 -1.2782 1.00000 282 -1.2715 1.00000 283 -1.2645 1.00000 284 -1.2404 1.00000 285 -1.2159 1.00000 286 -1.2091 1.00000 287 -1.1965 1.00000 288 -1.1727 1.00000 289 -1.1567 1.00000 290 -1.1102 1.00000 291 -1.1065 1.00000 292 -1.0718 1.00000 293 -1.0533 1.00000 294 -1.0480 1.00000 295 -1.0455 1.00000 296 -1.0369 1.00000 297 -1.0093 1.00000 298 -0.8973 1.00000 299 -0.8859 1.00000 300 -0.8668 1.00000 301 -0.8423 1.00000 302 -0.8314 1.00000 303 -0.8281 1.00000 304 -0.7960 1.00000 305 -0.7819 1.00000 306 -0.7667 1.00000 307 -0.7269 1.00000 308 -0.7097 1.00000 309 -0.6958 1.00000 310 -0.6588 1.00000 311 -0.6465 1.00000 312 -0.6431 1.00000 313 -0.6328 1.00000 314 -0.5959 1.00000 315 -0.5840 1.00000 316 -0.5833 1.00000 317 -0.5337 1.00000 318 -0.5288 1.00000 319 -0.5236 1.00000 320 -0.5068 1.00000 321 -0.4708 1.00000 322 -0.4642 1.00000 323 -0.4319 1.00000 324 -0.4218 1.00000 325 -0.4110 1.00000 326 -0.4028 1.00000 327 -0.3965 1.00000 328 -0.3810 1.00002 329 -0.3790 1.00002 330 -0.3497 1.00051 331 -0.3484 1.00058 332 -0.3357 1.00180 333 -0.3323 1.00241 334 -0.3236 1.00469 335 -0.3157 1.00808 336 -0.2785 1.03534 337 -0.2317 0.75328 338 -0.2079 0.36778 339 -0.1998 0.24293 340 -0.1896 0.11637 341 -0.1516 -0.03495 342 -0.1416 -0.02830 343 -0.1349 -0.02215 344 -0.1329 -0.02032 345 -0.1279 -0.01607 346 -0.1236 -0.01277 347 -0.1009 -0.00271 348 -0.0969 -0.00195 349 0.0307 -0.00000 350 0.0538 -0.00000 351 0.0584 -0.00000 352 0.0829 -0.00000 353 0.0955 -0.00000 354 0.1138 -0.00000 355 0.1268 -0.00000 356 0.1352 -0.00000 357 0.3187 -0.00000 358 0.4455 -0.00000 359 0.4594 -0.00000 360 0.4608 -0.00000 361 0.5604 -0.00000 362 0.5888 -0.00000 363 0.6433 -0.00000 364 0.6485 -0.00000 365 0.7166 -0.00000 366 1.2438 0.00000 367 1.3175 0.00000 368 1.3989 0.00000 369 1.4023 0.00000 370 1.4557 0.00000 371 1.5713 0.00000 372 1.6724 0.00000 373 1.7123 0.00000 374 1.7650 0.00000 375 1.7690 0.00000 376 1.8663 0.00000 377 1.9550 0.00000 378 2.0892 0.00000 379 2.0965 0.00000 380 2.2733 0.00000 381 2.2804 0.00000 382 2.7337 0.00000 383 2.7564 0.00000 384 2.7734 0.00000 385 2.8008 0.00000 386 2.9392 0.00000 387 3.0823 0.00000 388 3.3114 0.00000 389 3.3163 0.00000 390 3.3325 0.00000 391 3.3633 0.00000 392 3.7617 0.00000 393 3.8050 0.00000 394 3.8830 0.00000 395 3.9312 0.00000 396 4.0421 0.00000 397 4.0806 0.00000 398 4.1015 0.00000 399 4.2415 0.00000 400 4.2640 0.00000 401 4.6899 0.00000 402 4.9956 0.00000 403 5.0432 0.00000 404 5.0510 0.00000 405 5.1541 0.00000 406 5.2284 0.00000 407 5.2706 0.00000 408 5.3467 0.00000 409 5.3959 0.00000 410 5.4207 0.00000 411 5.4646 0.00000 412 5.4846 0.00000 413 5.5636 0.00000 414 5.6829 0.00000 415 5.7473 0.00000 416 5.7856 0.00000 417 5.8467 0.00000 418 5.8805 0.00000 419 5.9223 0.00000 420 5.9611 0.00000 421 5.9795 0.00000 422 5.9832 0.00000 423 5.9960 0.00000 424 6.0055 0.00000 425 6.0218 0.00000 426 6.1034 0.00000 427 6.1507 0.00000 428 6.1951 0.00000 429 6.3041 0.00000 430 6.4327 0.00000 431 6.4683 0.00000 432 6.5638 0.00000 433 6.6325 0.00000 434 6.6490 0.00000 435 6.6977 0.00000 436 6.7218 0.00000 437 6.7756 0.00000 438 6.7910 0.00000 439 6.8110 0.00000 440 6.8465 0.00000 441 6.9005 0.00000 442 6.9170 0.00000 443 6.9335 0.00000 444 6.9725 0.00000 445 7.1177 0.00000 446 7.1293 0.00000 447 7.2275 0.00000 448 7.2960 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2914 1.00000 2 -21.9929 1.00000 3 -21.4031 1.00000 4 -20.7549 1.00000 5 -10.3351 1.00000 6 -9.6214 1.00000 7 -9.3284 1.00000 8 -9.1161 1.00000 9 -9.1084 1.00000 10 -9.1044 1.00000 11 -7.7823 1.00000 12 -7.7593 1.00000 13 -7.7522 1.00000 14 -7.4203 1.00000 15 -7.4139 1.00000 16 -7.4054 1.00000 17 -7.2427 1.00000 18 -6.9577 1.00000 19 -6.9428 1.00000 20 -6.9390 1.00000 21 -6.9362 1.00000 22 -6.9341 1.00000 23 -6.9276 1.00000 24 -6.7082 1.00000 25 -6.6734 1.00000 26 -6.6593 1.00000 27 -6.6504 1.00000 28 -6.6283 1.00000 29 -6.6208 1.00000 30 -6.6183 1.00000 31 -6.5788 1.00000 32 -6.5753 1.00000 33 -6.5717 1.00000 34 -6.5666 1.00000 35 -6.5605 1.00000 36 -6.5590 1.00000 37 -6.4574 1.00000 38 -6.4295 1.00000 39 -6.4261 1.00000 40 -6.4229 1.00000 41 -6.4167 1.00000 42 -6.4130 1.00000 43 -6.4116 1.00000 44 -6.3921 1.00000 45 -6.3748 1.00000 46 -6.3726 1.00000 47 -6.3662 1.00000 48 -6.1402 1.00000 49 -6.1307 1.00000 50 -6.1274 1.00000 51 -6.1259 1.00000 52 -6.1226 1.00000 53 -6.1200 1.00000 54 -6.0148 1.00000 55 -6.0050 1.00000 56 -5.9974 1.00000 57 -5.9605 1.00000 58 -5.9241 1.00000 59 -5.9207 1.00000 60 -5.9166 1.00000 61 -5.9160 1.00000 62 -5.9140 1.00000 63 -5.7281 1.00000 64 -5.6511 1.00000 65 -5.6449 1.00000 66 -5.6251 1.00000 67 -5.6227 1.00000 68 -5.6188 1.00000 69 -5.6157 1.00000 70 -5.6147 1.00000 71 -5.6139 1.00000 72 -5.6081 1.00000 73 -5.5859 1.00000 74 -5.5812 1.00000 75 -5.5422 1.00000 76 -5.4884 1.00000 77 -5.4840 1.00000 78 -5.4825 1.00000 79 -5.4806 1.00000 80 -5.4779 1.00000 81 -5.4706 1.00000 82 -5.3558 1.00000 83 -5.3490 1.00000 84 -5.3344 1.00000 85 -5.1543 1.00000 86 -5.1303 1.00000 87 -5.1242 1.00000 88 -5.0400 1.00000 89 -5.0039 1.00000 90 -5.0011 1.00000 91 -4.9971 1.00000 92 -4.9941 1.00000 93 -4.9891 1.00000 94 -4.9804 1.00000 95 -4.9759 1.00000 96 -4.9680 1.00000 97 -4.9660 1.00000 98 -4.9447 1.00000 99 -4.8613 1.00000 100 -4.8531 1.00000 101 -4.8505 1.00000 102 -4.7871 1.00000 103 -4.7374 1.00000 104 -4.6721 1.00000 105 -4.6653 1.00000 106 -4.6612 1.00000 107 -4.6551 1.00000 108 -4.6504 1.00000 109 -4.6354 1.00000 110 -4.6090 1.00000 111 -4.5178 1.00000 112 -4.5152 1.00000 113 -4.4928 1.00000 114 -4.3885 1.00000 115 -4.3867 1.00000 116 -4.3636 1.00000 117 -4.3067 1.00000 118 -4.2902 1.00000 119 -4.2847 1.00000 120 -4.2807 1.00000 121 -4.2785 1.00000 122 -4.2750 1.00000 123 -4.2726 1.00000 124 -4.2704 1.00000 125 -4.2605 1.00000 126 -4.2565 1.00000 127 -4.2526 1.00000 128 -4.2380 1.00000 129 -4.1798 1.00000 130 -4.0157 1.00000 131 -3.9926 1.00000 132 -3.9853 1.00000 133 -3.9607 1.00000 134 -3.9569 1.00000 135 -3.9493 1.00000 136 -3.9455 1.00000 137 -3.9307 1.00000 138 -3.9151 1.00000 139 -3.8947 1.00000 140 -3.8774 1.00000 141 -3.8182 1.00000 142 -3.8145 1.00000 143 -3.8102 1.00000 144 -3.8067 1.00000 145 -3.7997 1.00000 146 -3.7973 1.00000 147 -3.7206 1.00000 148 -3.7149 1.00000 149 -3.7091 1.00000 150 -3.7039 1.00000 151 -3.7011 1.00000 152 -3.6976 1.00000 153 -3.6930 1.00000 154 -3.6806 1.00000 155 -3.6666 1.00000 156 -3.6432 1.00000 157 -3.6387 1.00000 158 -3.6257 1.00000 159 -3.6219 1.00000 160 -3.6108 1.00000 161 -3.6049 1.00000 162 -3.5984 1.00000 163 -3.5702 1.00000 164 -3.5605 1.00000 165 -3.5343 1.00000 166 -3.4984 1.00000 167 -3.4870 1.00000 168 -3.4544 1.00000 169 -3.4303 1.00000 170 -3.4258 1.00000 171 -3.4182 1.00000 172 -3.4137 1.00000 173 -3.4077 1.00000 174 -3.4048 1.00000 175 -3.3995 1.00000 176 -3.3964 1.00000 177 -3.3855 1.00000 178 -3.3719 1.00000 179 -3.3674 1.00000 180 -3.3560 1.00000 181 -3.3332 1.00000 182 -3.3293 1.00000 183 -3.3174 1.00000 184 -3.2749 1.00000 185 -3.2708 1.00000 186 -3.2597 1.00000 187 -3.2377 1.00000 188 -3.2348 1.00000 189 -3.2222 1.00000 190 -3.1965 1.00000 191 -3.1604 1.00000 192 -3.1208 1.00000 193 -3.0967 1.00000 194 -3.0907 1.00000 195 -3.0849 1.00000 196 -3.0781 1.00000 197 -2.9961 1.00000 198 -2.9807 1.00000 199 -2.9774 1.00000 200 -2.9720 1.00000 201 -2.9699 1.00000 202 -2.9620 1.00000 203 -2.9404 1.00000 204 -2.9055 1.00000 205 -2.8991 1.00000 206 -2.8688 1.00000 207 -2.8204 1.00000 208 -2.7922 1.00000 209 -2.7849 1.00000 210 -2.6892 1.00000 211 -2.6730 1.00000 212 -2.6696 1.00000 213 -2.4607 1.00000 214 -2.4291 1.00000 215 -2.4149 1.00000 216 -2.4029 1.00000 217 -2.3475 1.00000 218 -2.3378 1.00000 219 -2.3308 1.00000 220 -2.3264 1.00000 221 -2.3209 1.00000 222 -2.3158 1.00000 223 -2.3018 1.00000 224 -2.2924 1.00000 225 -2.2864 1.00000 226 -2.2557 1.00000 227 -2.2392 1.00000 228 -2.2284 1.00000 229 -2.2188 1.00000 230 -2.2054 1.00000 231 -2.1930 1.00000 232 -2.1823 1.00000 233 -2.1776 1.00000 234 -2.1741 1.00000 235 -2.1674 1.00000 236 -2.1585 1.00000 237 -2.1500 1.00000 238 -2.1457 1.00000 239 -2.0792 1.00000 240 -2.0659 1.00000 241 -2.0594 1.00000 242 -2.0545 1.00000 243 -2.0484 1.00000 244 -2.0403 1.00000 245 -2.0198 1.00000 246 -2.0152 1.00000 247 -1.9585 1.00000 248 -1.9267 1.00000 249 -1.9185 1.00000 250 -1.9133 1.00000 251 -1.9097 1.00000 252 -1.9045 1.00000 253 -1.8938 1.00000 254 -1.8908 1.00000 255 -1.8836 1.00000 256 -1.8586 1.00000 257 -1.8541 1.00000 258 -1.8371 1.00000 259 -1.8187 1.00000 260 -1.8145 1.00000 261 -1.8079 1.00000 262 -1.6021 1.00000 263 -1.5814 1.00000 264 -1.5580 1.00000 265 -1.4812 1.00000 266 -1.4743 1.00000 267 -1.4715 1.00000 268 -1.4253 1.00000 269 -1.4168 1.00000 270 -1.4110 1.00000 271 -1.4074 1.00000 272 -1.4047 1.00000 273 -1.3843 1.00000 274 -1.3139 1.00000 275 -1.3094 1.00000 276 -1.2904 1.00000 277 -1.2142 1.00000 278 -1.2031 1.00000 279 -1.2009 1.00000 280 -1.1954 1.00000 281 -1.1912 1.00000 282 -1.1872 1.00000 283 -1.1733 1.00000 284 -1.1653 1.00000 285 -1.1470 1.00000 286 -1.0823 1.00000 287 -1.0602 1.00000 288 -1.0509 1.00000 289 -1.0420 1.00000 290 -1.0394 1.00000 291 -1.0366 1.00000 292 -1.0326 1.00000 293 -1.0289 1.00000 294 -1.0260 1.00000 295 -1.0245 1.00000 296 -1.0191 1.00000 297 -0.9971 1.00000 298 -0.9905 1.00000 299 -0.9859 1.00000 300 -0.9787 1.00000 301 -0.9354 1.00000 302 -0.9186 1.00000 303 -0.8937 1.00000 304 -0.8268 1.00000 305 -0.7531 1.00000 306 -0.7451 1.00000 307 -0.7365 1.00000 308 -0.7290 1.00000 309 -0.7283 1.00000 310 -0.6900 1.00000 311 -0.6296 1.00000 312 -0.6254 1.00000 313 -0.6152 1.00000 314 -0.5637 1.00000 315 -0.5548 1.00000 316 -0.5502 1.00000 317 -0.5478 1.00000 318 -0.5405 1.00000 319 -0.5262 1.00000 320 -0.5164 1.00000 321 -0.5137 1.00000 322 -0.4932 1.00000 323 -0.4581 1.00000 324 -0.4522 1.00000 325 -0.4482 1.00000 326 -0.4440 1.00000 327 -0.4361 1.00000 328 -0.4235 1.00000 329 -0.4068 1.00000 330 -0.3986 1.00000 331 -0.3918 1.00000 332 -0.3859 1.00001 333 -0.3828 1.00001 334 -0.3814 1.00001 335 -0.3775 1.00002 336 -0.3754 1.00003 337 -0.3710 1.00005 338 -0.3666 1.00009 339 -0.3657 1.00009 340 -0.3487 1.00056 341 -0.3427 1.00098 342 -0.3320 1.00246 343 -0.2306 0.73781 344 -0.1078 -0.00460 345 -0.1044 -0.00356 346 -0.0967 -0.00192 347 -0.0925 -0.00134 348 -0.0906 -0.00113 349 -0.0719 -0.00018 350 -0.0502 -0.00001 351 -0.0462 -0.00001 352 -0.0216 -0.00000 353 0.2284 -0.00000 354 0.2327 -0.00000 355 0.2453 -0.00000 356 0.2498 -0.00000 357 0.2519 -0.00000 358 0.2572 -0.00000 359 0.4594 -0.00000 360 0.4685 -0.00000 361 0.4742 -0.00000 362 0.4809 -0.00000 363 0.4841 -0.00000 364 0.4851 -0.00000 365 0.5699 -0.00000 366 0.5981 -0.00000 367 0.6473 -0.00000 368 0.9811 -0.00000 369 0.9942 -0.00000 370 1.1001 -0.00000 371 1.3064 0.00000 372 1.4845 0.00000 373 1.5046 0.00000 374 1.5116 0.00000 375 1.5154 0.00000 376 1.5619 0.00000 377 1.6539 0.00000 378 2.4958 0.00000 379 2.5391 0.00000 380 2.5848 0.00000 381 2.6596 0.00000 382 2.6944 0.00000 383 2.8187 0.00000 384 3.0836 0.00000 385 3.0878 0.00000 386 3.0888 0.00000 387 3.5549 0.00000 388 3.5614 0.00000 389 3.5690 0.00000 390 3.7435 0.00000 391 3.7683 0.00000 392 3.7823 0.00000 393 3.8040 0.00000 394 3.8153 0.00000 395 3.9362 0.00000 396 4.0183 0.00000 397 4.0291 0.00000 398 4.0387 0.00000 399 4.4289 0.00000 400 4.4365 0.00000 401 4.4430 0.00000 402 4.6846 0.00000 403 4.7254 0.00000 404 4.7362 0.00000 405 4.7687 0.00000 406 4.9015 0.00000 407 5.0576 0.00000 408 5.2125 0.00000 409 5.3196 0.00000 410 5.3741 0.00000 411 5.4998 0.00000 412 5.5251 0.00000 413 5.6990 0.00000 414 5.7321 0.00000 415 5.7835 0.00000 416 5.8308 0.00000 417 5.8663 0.00000 418 5.8946 0.00000 419 5.9407 0.00000 420 5.9851 0.00000 421 6.0073 0.00000 422 6.0454 0.00000 423 6.0939 0.00000 424 6.1300 0.00000 425 6.1866 0.00000 426 6.2650 0.00000 427 6.3219 0.00000 428 6.3897 0.00000 429 6.4245 0.00000 430 6.4360 0.00000 431 6.4780 0.00000 432 6.5330 0.00000 433 6.5617 0.00000 434 6.5932 0.00000 435 6.6226 0.00000 436 6.6266 0.00000 437 6.6719 0.00000 438 6.7617 0.00000 439 6.8542 0.00000 440 6.9501 0.00000 441 6.9804 0.00000 442 7.0599 0.00000 443 7.2467 0.00000 444 7.2969 0.00000 445 7.3415 0.00000 446 7.3812 0.00000 447 7.4131 0.00000 448 7.5139 0.00000 Fermi energy: -0.2158472727 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2915 1.00000 2 -21.9930 1.00000 3 -21.4032 1.00000 4 -20.7549 1.00000 5 -10.3351 1.00000 6 -9.8187 1.00000 7 -9.6208 1.00000 8 -9.3277 1.00000 9 -8.4484 1.00000 10 -7.9901 1.00000 11 -7.9844 1.00000 12 -7.9792 1.00000 13 -7.9764 1.00000 14 -7.9735 1.00000 15 -7.9699 1.00000 16 -7.3696 1.00000 17 -7.2889 1.00000 18 -7.2401 1.00000 19 -7.0564 1.00000 20 -7.0488 1.00000 21 -7.0456 1.00000 22 -6.9204 1.00000 23 -6.9085 1.00000 24 -6.9049 1.00000 25 -6.9029 1.00000 26 -6.8820 1.00000 27 -6.8774 1.00000 28 -6.8748 1.00000 29 -6.8728 1.00000 30 -6.8705 1.00000 31 -6.6414 1.00000 32 -6.4543 1.00000 33 -6.4446 1.00000 34 -6.4413 1.00000 35 -6.4225 1.00000 36 -6.4111 1.00000 37 -6.1597 1.00000 38 -6.1474 1.00000 39 -6.1439 1.00000 40 -6.1431 1.00000 41 -6.1361 1.00000 42 -6.1353 1.00000 43 -6.1344 1.00000 44 -6.1326 1.00000 45 -6.1316 1.00000 46 -6.1288 1.00000 47 -6.1281 1.00000 48 -6.1269 1.00000 49 -6.1236 1.00000 50 -6.1233 1.00000 51 -6.1200 1.00000 52 -6.0306 1.00000 53 -6.0245 1.00000 54 -6.0241 1.00000 55 -5.9909 1.00000 56 -5.9787 1.00000 57 -5.9724 1.00000 58 -5.9668 1.00000 59 -5.9661 1.00000 60 -5.9637 1.00000 61 -5.8396 1.00000 62 -5.7859 1.00000 63 -5.7778 1.00000 64 -5.7764 1.00000 65 -5.7723 1.00000 66 -5.7687 1.00000 67 -5.6842 1.00000 68 -5.6551 1.00000 69 -5.6500 1.00000 70 -5.6477 1.00000 71 -5.6443 1.00000 72 -5.6429 1.00000 73 -5.6106 1.00000 74 -5.3068 1.00000 75 -5.3015 1.00000 76 -5.2987 1.00000 77 -5.2957 1.00000 78 -5.2941 1.00000 79 -5.2921 1.00000 80 -5.2121 1.00000 81 -5.1950 1.00000 82 -5.1910 1.00000 83 -5.1578 1.00000 84 -5.1356 1.00000 85 -5.1349 1.00000 86 -5.1314 1.00000 87 -5.1284 1.00000 88 -5.1109 1.00000 89 -5.0990 1.00000 90 -5.0981 1.00000 91 -5.0933 1.00000 92 -5.0917 1.00000 93 -5.0861 1.00000 94 -5.0830 1.00000 95 -4.8408 1.00000 96 -4.7011 1.00000 97 -4.6826 1.00000 98 -4.6791 1.00000 99 -4.6706 1.00000 100 -4.6663 1.00000 101 -4.6548 1.00000 102 -4.6413 1.00000 103 -4.6368 1.00000 104 -4.6355 1.00000 105 -4.6291 1.00000 106 -4.6267 1.00000 107 -4.6234 1.00000 108 -4.6204 1.00000 109 -4.6184 1.00000 110 -4.6178 1.00000 111 -4.6114 1.00000 112 -4.6027 1.00000 113 -4.5527 1.00000 114 -4.4992 1.00000 115 -4.4951 1.00000 116 -4.4909 1.00000 117 -4.4854 1.00000 118 -4.4834 1.00000 119 -4.4289 1.00000 120 -4.2620 1.00000 121 -4.2171 1.00000 122 -4.2111 1.00000 123 -4.2056 1.00000 124 -4.1983 1.00000 125 -4.1943 1.00000 126 -4.1929 1.00000 127 -4.1886 1.00000 128 -4.1851 1.00000 129 -4.1434 1.00000 130 -4.1209 1.00000 131 -4.1166 1.00000 132 -4.1070 1.00000 133 -4.0686 1.00000 134 -4.0524 1.00000 135 -4.0465 1.00000 136 -4.0408 1.00000 137 -4.0374 1.00000 138 -4.0343 1.00000 139 -4.0010 1.00000 140 -3.9152 1.00000 141 -3.9058 1.00000 142 -3.8976 1.00000 143 -3.8963 1.00000 144 -3.8946 1.00000 145 -3.8843 1.00000 146 -3.8821 1.00000 147 -3.8791 1.00000 148 -3.8712 1.00000 149 -3.7717 1.00000 150 -3.7708 1.00000 151 -3.6705 1.00000 152 -3.6652 1.00000 153 -3.6613 1.00000 154 -3.6607 1.00000 155 -3.6574 1.00000 156 -3.6442 1.00000 157 -3.5988 1.00000 158 -3.5811 1.00000 159 -3.5743 1.00000 160 -3.5693 1.00000 161 -3.4318 1.00000 162 -3.4140 1.00000 163 -3.4132 1.00000 164 -3.4092 1.00000 165 -3.4079 1.00000 166 -3.4001 1.00000 167 -3.3478 1.00000 168 -3.3361 1.00000 169 -3.3136 1.00000 170 -3.3114 1.00000 171 -3.3011 1.00000 172 -3.2946 1.00000 173 -3.2915 1.00000 174 -3.2890 1.00000 175 -3.2461 1.00000 176 -3.2420 1.00000 177 -3.2276 1.00000 178 -3.2212 1.00000 179 -3.2179 1.00000 180 -3.2148 1.00000 181 -3.2114 1.00000 182 -3.2109 1.00000 183 -3.2089 1.00000 184 -3.2065 1.00000 185 -3.2050 1.00000 186 -3.2032 1.00000 187 -3.2027 1.00000 188 -3.2008 1.00000 189 -3.1983 1.00000 190 -3.1961 1.00000 191 -3.1927 1.00000 192 -3.1911 1.00000 193 -3.1877 1.00000 194 -3.1703 1.00000 195 -3.0838 1.00000 196 -3.0814 1.00000 197 -3.0764 1.00000 198 -3.0731 1.00000 199 -3.0692 1.00000 200 -3.0661 1.00000 201 -3.0331 1.00000 202 -3.0242 1.00000 203 -3.0151 1.00000 204 -3.0028 1.00000 205 -2.9986 1.00000 206 -2.9906 1.00000 207 -2.9772 1.00000 208 -2.9528 1.00000 209 -2.9218 1.00000 210 -2.9211 1.00000 211 -2.9095 1.00000 212 -2.8921 1.00000 213 -2.8887 1.00000 214 -2.8832 1.00000 215 -2.8769 1.00000 216 -2.8685 1.00000 217 -2.7931 1.00000 218 -2.5153 1.00000 219 -2.5108 1.00000 220 -2.5067 1.00000 221 -2.5018 1.00000 222 -2.4979 1.00000 223 -2.4917 1.00000 224 -2.4503 1.00000 225 -2.4404 1.00000 226 -2.4385 1.00000 227 -2.4371 1.00000 228 -2.4344 1.00000 229 -2.4324 1.00000 230 -2.4123 1.00000 231 -2.3715 1.00000 232 -2.3698 1.00000 233 -2.3635 1.00000 234 -2.3275 1.00000 235 -2.3162 1.00000 236 -2.3002 1.00000 237 -2.2359 1.00000 238 -2.2318 1.00000 239 -2.2272 1.00000 240 -2.2219 1.00000 241 -2.2208 1.00000 242 -2.2038 1.00000 243 -2.1555 1.00000 244 -2.1534 1.00000 245 -2.1494 1.00000 246 -2.1457 1.00000 247 -2.1246 1.00000 248 -2.0513 1.00000 249 -1.8673 1.00000 250 -1.8594 1.00000 251 -1.8533 1.00000 252 -1.8349 1.00000 253 -1.8330 1.00000 254 -1.8297 1.00000 255 -1.8030 1.00000 256 -1.7955 1.00000 257 -1.7932 1.00000 258 -1.7756 1.00000 259 -1.7678 1.00000 260 -1.7645 1.00000 261 -1.7615 1.00000 262 -1.7560 1.00000 263 -1.7404 1.00000 264 -1.7373 1.00000 265 -1.7325 1.00000 266 -1.7302 1.00000 267 -1.7242 1.00000 268 -1.7210 1.00000 269 -1.5663 1.00000 270 -1.5624 1.00000 271 -1.5589 1.00000 272 -1.5462 1.00000 273 -1.5372 1.00000 274 -1.5335 1.00000 275 -1.5142 1.00000 276 -1.5098 1.00000 277 -1.4964 1.00000 278 -1.4911 1.00000 279 -1.4809 1.00000 280 -1.4634 1.00000 281 -1.4459 1.00000 282 -1.4420 1.00000 283 -1.4375 1.00000 284 -1.4323 1.00000 285 -1.4139 1.00000 286 -1.3983 1.00000 287 -1.3923 1.00000 288 -1.2881 1.00000 289 -1.2827 1.00000 290 -1.2715 1.00000 291 -1.2678 1.00000 292 -1.2661 1.00000 293 -1.2595 1.00000 294 -1.2550 1.00000 295 -1.1744 1.00000 296 -1.1693 1.00000 297 -1.1607 1.00000 298 -0.9816 1.00000 299 -0.9779 1.00000 300 -0.9457 1.00000 301 -0.7829 1.00000 302 -0.7742 1.00000 303 -0.7565 1.00000 304 -0.7525 1.00000 305 -0.7489 1.00000 306 -0.7463 1.00000 307 -0.6917 1.00000 308 -0.6886 1.00000 309 -0.6597 1.00000 310 -0.5609 1.00000 311 -0.5544 1.00000 312 -0.5516 1.00000 313 -0.5431 1.00000 314 -0.5346 1.00000 315 -0.4808 1.00000 316 -0.4375 1.00000 317 -0.4273 1.00000 318 -0.3779 1.00002 319 -0.3548 1.00030 320 -0.3517 1.00042 321 -0.3455 1.00075 322 -0.2441 0.90328 323 -0.2403 0.86413 324 -0.1967 0.20110 325 -0.1923 0.14572 326 -0.1826 0.05323 327 -0.1774 0.01816 328 -0.1751 0.00599 329 -0.1715 -0.00894 330 -0.1700 -0.01426 331 -0.1687 -0.01823 332 -0.1673 -0.02183 333 -0.1649 -0.02705 334 -0.1601 -0.03333 335 -0.1433 -0.02974 336 -0.1181 -0.00921 337 -0.1163 -0.00824 338 -0.1149 -0.00754 339 0.0241 -0.00000 340 0.0404 -0.00000 341 0.0438 -0.00000 342 0.0493 -0.00000 343 0.0639 -0.00000 344 0.0661 -0.00000 345 0.0674 -0.00000 346 0.0702 -0.00000 347 0.0818 -0.00000 348 0.0831 -0.00000 349 0.0842 -0.00000 350 0.0885 -0.00000 351 0.0916 -0.00000 352 0.0960 -0.00000 353 0.2107 -0.00000 354 0.3522 -0.00000 355 0.3594 -0.00000 356 0.3696 -0.00000 357 0.4050 -0.00000 358 0.4054 -0.00000 359 0.4057 -0.00000 360 0.4791 -0.00000 361 0.7264 -0.00000 362 0.7323 -0.00000 363 0.7731 -0.00000 364 1.3122 0.00000 365 1.8456 0.00000 366 1.8482 0.00000 367 1.8517 0.00000 368 1.8529 0.00000 369 1.8545 0.00000 370 1.8547 0.00000 371 2.1077 0.00000 372 2.1166 0.00000 373 2.1455 0.00000 374 2.1478 0.00000 375 2.1615 0.00000 376 2.1769 0.00000 377 2.1824 0.00000 378 2.1907 0.00000 379 2.3237 0.00000 380 2.3756 0.00000 381 2.3783 0.00000 382 2.3890 0.00000 383 2.3921 0.00000 384 2.4031 0.00000 385 2.4301 0.00000 386 2.5220 0.00000 387 2.5250 0.00000 388 2.5510 0.00000 389 2.8543 0.00000 390 2.8590 0.00000 391 2.8670 0.00000 392 3.4546 0.00000 393 3.4811 0.00000 394 3.4890 0.00000 395 3.4956 0.00000 396 3.5236 0.00000 397 3.5845 0.00000 398 4.1993 0.00000 399 4.2918 0.00000 400 4.3555 0.00000 401 4.4584 0.00000 402 4.4729 0.00000 403 4.5584 0.00000 404 4.7618 0.00000 405 5.1658 0.00000 406 5.2606 0.00000 407 5.2749 0.00000 408 5.3153 0.00000 409 5.3284 0.00000 410 5.3613 0.00000 411 5.3950 0.00000 412 5.4172 0.00000 413 5.4990 0.00000 414 5.5329 0.00000 415 5.6681 0.00000 416 5.7982 0.00000 417 5.8496 0.00000 418 5.8742 0.00000 419 5.8883 0.00000 420 5.9276 0.00000 421 6.0103 0.00000 422 6.0248 0.00000 423 6.1295 0.00000 424 6.2685 0.00000 425 6.3230 0.00000 426 6.3856 0.00000 427 6.4126 0.00000 428 6.4356 0.00000 429 6.4686 0.00000 430 6.5481 0.00000 431 6.7181 0.00000 432 6.8933 0.00000 433 6.9501 0.00000 434 7.0434 0.00000 435 7.0633 0.00000 436 7.1060 0.00000 437 7.1535 0.00000 438 7.2270 0.00000 439 7.2731 0.00000 440 7.3361 0.00000 441 7.3831 0.00000 442 7.4328 0.00000 443 7.4693 0.00000 444 7.4897 0.00000 445 7.5505 0.00000 446 8.7855 0.00000 447 8.8106 0.00000 448 8.8727 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2914 1.00000 2 -21.9928 1.00000 3 -21.4031 1.00000 4 -20.7548 1.00000 5 -10.3351 1.00000 6 -9.6222 1.00000 7 -9.5737 1.00000 8 -9.3275 1.00000 9 -8.8949 1.00000 10 -8.2879 1.00000 11 -8.2821 1.00000 12 -8.2081 1.00000 13 -7.5752 1.00000 14 -7.4003 1.00000 15 -7.3937 1.00000 16 -7.2764 1.00000 17 -7.2545 1.00000 18 -7.0944 1.00000 19 -7.0612 1.00000 20 -7.0572 1.00000 21 -7.0429 1.00000 22 -7.0316 1.00000 23 -6.8852 1.00000 24 -6.8781 1.00000 25 -6.8223 1.00000 26 -6.7262 1.00000 27 -6.7196 1.00000 28 -6.7011 1.00000 29 -6.6662 1.00000 30 -6.6542 1.00000 31 -6.6377 1.00000 32 -6.5432 1.00000 33 -6.5322 1.00000 34 -6.5141 1.00000 35 -6.4491 1.00000 36 -6.4390 1.00000 37 -6.4278 1.00000 38 -6.4173 1.00000 39 -6.4109 1.00000 40 -6.3312 1.00000 41 -6.3198 1.00000 42 -6.3151 1.00000 43 -6.2922 1.00000 44 -6.2882 1.00000 45 -6.1837 1.00000 46 -6.1745 1.00000 47 -6.1618 1.00000 48 -6.1193 1.00000 49 -6.0804 1.00000 50 -6.0761 1.00000 51 -6.0152 1.00000 52 -6.0081 1.00000 53 -5.9886 1.00000 54 -5.9762 1.00000 55 -5.9557 1.00000 56 -5.9467 1.00000 57 -5.9401 1.00000 58 -5.9214 1.00000 59 -5.9175 1.00000 60 -5.9158 1.00000 61 -5.9099 1.00000 62 -5.9032 1.00000 63 -5.9010 1.00000 64 -5.8977 1.00000 65 -5.8147 1.00000 66 -5.8094 1.00000 67 -5.7638 1.00000 68 -5.7420 1.00000 69 -5.7222 1.00000 70 -5.6748 1.00000 71 -5.6463 1.00000 72 -5.6184 1.00000 73 -5.5634 1.00000 74 -5.5499 1.00000 75 -5.5454 1.00000 76 -5.5091 1.00000 77 -5.4941 1.00000 78 -5.4886 1.00000 79 -5.3599 1.00000 80 -5.3568 1.00000 81 -5.2478 1.00000 82 -5.2398 1.00000 83 -5.1813 1.00000 84 -5.1749 1.00000 85 -5.1426 1.00000 86 -5.1233 1.00000 87 -5.1113 1.00000 88 -5.0361 1.00000 89 -5.0298 1.00000 90 -5.0088 1.00000 91 -5.0032 1.00000 92 -4.9847 1.00000 93 -4.9635 1.00000 94 -4.9451 1.00000 95 -4.9326 1.00000 96 -4.8965 1.00000 97 -4.8525 1.00000 98 -4.8372 1.00000 99 -4.8175 1.00000 100 -4.7795 1.00000 101 -4.7606 1.00000 102 -4.7353 1.00000 103 -4.7298 1.00000 104 -4.7108 1.00000 105 -4.7024 1.00000 106 -4.6628 1.00000 107 -4.6542 1.00000 108 -4.6311 1.00000 109 -4.5877 1.00000 110 -4.5751 1.00000 111 -4.5514 1.00000 112 -4.5270 1.00000 113 -4.5132 1.00000 114 -4.5046 1.00000 115 -4.4662 1.00000 116 -4.4587 1.00000 117 -4.4201 1.00000 118 -4.3345 1.00000 119 -4.3278 1.00000 120 -4.3164 1.00000 121 -4.2933 1.00000 122 -4.2838 1.00000 123 -4.2246 1.00000 124 -4.2116 1.00000 125 -4.1986 1.00000 126 -4.1339 1.00000 127 -4.1241 1.00000 128 -4.1219 1.00000 129 -4.1147 1.00000 130 -4.0880 1.00000 131 -4.0605 1.00000 132 -4.0226 1.00000 133 -4.0194 1.00000 134 -4.0154 1.00000 135 -4.0076 1.00000 136 -3.9975 1.00000 137 -3.9694 1.00000 138 -3.9477 1.00000 139 -3.9346 1.00000 140 -3.9181 1.00000 141 -3.9108 1.00000 142 -3.8920 1.00000 143 -3.8900 1.00000 144 -3.8530 1.00000 145 -3.8395 1.00000 146 -3.8079 1.00000 147 -3.7341 1.00000 148 -3.7253 1.00000 149 -3.7176 1.00000 150 -3.7118 1.00000 151 -3.7043 1.00000 152 -3.6992 1.00000 153 -3.6752 1.00000 154 -3.6415 1.00000 155 -3.6316 1.00000 156 -3.6200 1.00000 157 -3.6014 1.00000 158 -3.5853 1.00000 159 -3.5782 1.00000 160 -3.5629 1.00000 161 -3.5499 1.00000 162 -3.5195 1.00000 163 -3.5145 1.00000 164 -3.5084 1.00000 165 -3.4995 1.00000 166 -3.4931 1.00000 167 -3.4857 1.00000 168 -3.4573 1.00000 169 -3.4461 1.00000 170 -3.4401 1.00000 171 -3.3908 1.00000 172 -3.3854 1.00000 173 -3.3813 1.00000 174 -3.3602 1.00000 175 -3.3534 1.00000 176 -3.3439 1.00000 177 -3.3309 1.00000 178 -3.3205 1.00000 179 -3.3120 1.00000 180 -3.3022 1.00000 181 -3.2913 1.00000 182 -3.2520 1.00000 183 -3.2323 1.00000 184 -3.2220 1.00000 185 -3.2049 1.00000 186 -3.1924 1.00000 187 -3.1865 1.00000 188 -3.1684 1.00000 189 -3.1646 1.00000 190 -3.1515 1.00000 191 -3.1445 1.00000 192 -3.1400 1.00000 193 -3.1370 1.00000 194 -3.1197 1.00000 195 -3.1118 1.00000 196 -3.1061 1.00000 197 -3.0933 1.00000 198 -3.0562 1.00000 199 -3.0338 1.00000 200 -2.9944 1.00000 201 -2.9655 1.00000 202 -2.9483 1.00000 203 -2.9213 1.00000 204 -2.8719 1.00000 205 -2.8618 1.00000 206 -2.8430 1.00000 207 -2.8370 1.00000 208 -2.8219 1.00000 209 -2.8026 1.00000 210 -2.7349 1.00000 211 -2.7220 1.00000 212 -2.7178 1.00000 213 -2.7133 1.00000 214 -2.7055 1.00000 215 -2.5799 1.00000 216 -2.5700 1.00000 217 -2.5519 1.00000 218 -2.5475 1.00000 219 -2.5257 1.00000 220 -2.5166 1.00000 221 -2.4456 1.00000 222 -2.3982 1.00000 223 -2.3917 1.00000 224 -2.3875 1.00000 225 -2.3759 1.00000 226 -2.3750 1.00000 227 -2.3686 1.00000 228 -2.3661 1.00000 229 -2.3617 1.00000 230 -2.3468 1.00000 231 -2.3429 1.00000 232 -2.3332 1.00000 233 -2.2962 1.00000 234 -2.2820 1.00000 235 -2.2740 1.00000 236 -2.2593 1.00000 237 -2.2584 1.00000 238 -2.1839 1.00000 239 -2.1816 1.00000 240 -2.1662 1.00000 241 -2.1571 1.00000 242 -2.1279 1.00000 243 -2.1135 1.00000 244 -2.0958 1.00000 245 -2.0486 1.00000 246 -2.0029 1.00000 247 -1.9735 1.00000 248 -1.9637 1.00000 249 -1.9392 1.00000 250 -1.9280 1.00000 251 -1.9096 1.00000 252 -1.9032 1.00000 253 -1.8349 1.00000 254 -1.8188 1.00000 255 -1.7964 1.00000 256 -1.7809 1.00000 257 -1.7256 1.00000 258 -1.7143 1.00000 259 -1.6468 1.00000 260 -1.6209 1.00000 261 -1.6157 1.00000 262 -1.6027 1.00000 263 -1.5926 1.00000 264 -1.5814 1.00000 265 -1.5762 1.00000 266 -1.5320 1.00000 267 -1.5212 1.00000 268 -1.4448 1.00000 269 -1.4342 1.00000 270 -1.4093 1.00000 271 -1.4076 1.00000 272 -1.3971 1.00000 273 -1.3759 1.00000 274 -1.3598 1.00000 275 -1.3494 1.00000 276 -1.3313 1.00000 277 -1.3241 1.00000 278 -1.3185 1.00000 279 -1.3121 1.00000 280 -1.3082 1.00000 281 -1.2820 1.00000 282 -1.2678 1.00000 283 -1.2611 1.00000 284 -1.2392 1.00000 285 -1.2142 1.00000 286 -1.2130 1.00000 287 -1.1946 1.00000 288 -1.1701 1.00000 289 -1.1525 1.00000 290 -1.1113 1.00000 291 -1.1055 1.00000 292 -1.0719 1.00000 293 -1.0530 1.00000 294 -1.0514 1.00000 295 -1.0465 1.00000 296 -1.0380 1.00000 297 -1.0047 1.00000 298 -0.8981 1.00000 299 -0.8855 1.00000 300 -0.8583 1.00000 301 -0.8432 1.00000 302 -0.8332 1.00000 303 -0.8265 1.00000 304 -0.8091 1.00000 305 -0.7821 1.00000 306 -0.7660 1.00000 307 -0.7261 1.00000 308 -0.7091 1.00000 309 -0.6971 1.00000 310 -0.6615 1.00000 311 -0.6476 1.00000 312 -0.6435 1.00000 313 -0.6311 1.00000 314 -0.5950 1.00000 315 -0.5826 1.00000 316 -0.5809 1.00000 317 -0.5360 1.00000 318 -0.5301 1.00000 319 -0.5213 1.00000 320 -0.5042 1.00000 321 -0.4715 1.00000 322 -0.4639 1.00000 323 -0.4297 1.00000 324 -0.4215 1.00000 325 -0.4075 1.00000 326 -0.4021 1.00000 327 -0.3953 1.00000 328 -0.3831 1.00001 329 -0.3800 1.00002 330 -0.3520 1.00040 331 -0.3482 1.00058 332 -0.3360 1.00177 333 -0.3313 1.00260 334 -0.3225 1.00506 335 -0.3206 1.00582 336 -0.2737 1.03468 337 -0.2333 0.77622 338 -0.2096 0.39599 339 -0.2029 0.28850 340 -0.1898 0.11853 341 -0.1533 -0.03536 342 -0.1433 -0.02981 343 -0.1388 -0.02576 344 -0.1351 -0.02237 345 -0.1290 -0.01693 346 -0.1235 -0.01267 347 -0.0995 -0.00241 348 -0.0982 -0.00217 349 0.0198 -0.00000 350 0.0502 -0.00000 351 0.0581 -0.00000 352 0.0894 -0.00000 353 0.0979 -0.00000 354 0.1188 -0.00000 355 0.1276 -0.00000 356 0.1354 -0.00000 357 0.3223 -0.00000 358 0.4411 -0.00000 359 0.4590 -0.00000 360 0.4611 -0.00000 361 0.5561 -0.00000 362 0.5981 -0.00000 363 0.6420 -0.00000 364 0.6493 -0.00000 365 0.7214 -0.00000 366 1.2416 0.00000 367 1.3208 0.00000 368 1.3946 0.00000 369 1.4027 0.00000 370 1.4746 0.00000 371 1.5634 0.00000 372 1.6659 0.00000 373 1.7087 0.00000 374 1.7666 0.00000 375 1.7694 0.00000 376 1.8546 0.00000 377 1.9626 0.00000 378 2.0901 0.00000 379 2.1014 0.00000 380 2.2747 0.00000 381 2.2834 0.00000 382 2.7292 0.00000 383 2.7557 0.00000 384 2.7764 0.00000 385 2.8048 0.00000 386 2.9525 0.00000 387 3.0663 0.00000 388 3.3117 0.00000 389 3.3139 0.00000 390 3.3406 0.00000 391 3.3652 0.00000 392 3.7553 0.00000 393 3.7908 0.00000 394 3.8835 0.00000 395 3.9560 0.00000 396 4.0303 0.00000 397 4.0818 0.00000 398 4.1120 0.00000 399 4.2383 0.00000 400 4.2562 0.00000 401 4.7076 0.00000 402 5.0071 0.00000 403 5.0451 0.00000 404 5.0532 0.00000 405 5.1741 0.00000 406 5.2046 0.00000 407 5.2652 0.00000 408 5.3286 0.00000 409 5.3832 0.00000 410 5.4177 0.00000 411 5.4531 0.00000 412 5.5194 0.00000 413 5.5947 0.00000 414 5.6754 0.00000 415 5.7406 0.00000 416 5.7795 0.00000 417 5.8752 0.00000 418 5.9024 0.00000 419 5.9363 0.00000 420 5.9686 0.00000 421 5.9803 0.00000 422 5.9852 0.00000 423 5.9968 0.00000 424 6.0422 0.00000 425 6.0809 0.00000 426 6.1313 0.00000 427 6.1607 0.00000 428 6.2644 0.00000 429 6.3506 0.00000 430 6.4573 0.00000 431 6.5003 0.00000 432 6.5419 0.00000 433 6.6546 0.00000 434 6.6978 0.00000 435 6.7317 0.00000 436 6.7562 0.00000 437 6.7805 0.00000 438 6.7950 0.00000 439 6.8090 0.00000 440 6.8667 0.00000 441 6.8814 0.00000 442 6.9284 0.00000 443 6.9398 0.00000 444 6.9660 0.00000 445 6.9819 0.00000 446 7.1424 0.00000 447 7.2595 0.00000 448 7.3133 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2914 1.00000 2 -21.9928 1.00000 3 -21.4031 1.00000 4 -20.7549 1.00000 5 -10.3350 1.00000 6 -9.6222 1.00000 7 -9.5736 1.00000 8 -9.3274 1.00000 9 -8.8952 1.00000 10 -8.2880 1.00000 11 -8.2817 1.00000 12 -8.2082 1.00000 13 -7.5744 1.00000 14 -7.4011 1.00000 15 -7.3929 1.00000 16 -7.2723 1.00000 17 -7.2643 1.00000 18 -7.0958 1.00000 19 -7.0623 1.00000 20 -7.0579 1.00000 21 -7.0391 1.00000 22 -7.0292 1.00000 23 -6.8817 1.00000 24 -6.8779 1.00000 25 -6.8223 1.00000 26 -6.7279 1.00000 27 -6.7171 1.00000 28 -6.7001 1.00000 29 -6.6655 1.00000 30 -6.6540 1.00000 31 -6.6363 1.00000 32 -6.5436 1.00000 33 -6.5336 1.00000 34 -6.5178 1.00000 35 -6.4479 1.00000 36 -6.4395 1.00000 37 -6.4274 1.00000 38 -6.4235 1.00000 39 -6.4118 1.00000 40 -6.3330 1.00000 41 -6.3203 1.00000 42 -6.3129 1.00000 43 -6.2921 1.00000 44 -6.2867 1.00000 45 -6.1844 1.00000 46 -6.1747 1.00000 47 -6.1636 1.00000 48 -6.1177 1.00000 49 -6.0755 1.00000 50 -6.0741 1.00000 51 -6.0206 1.00000 52 -6.0073 1.00000 53 -5.9851 1.00000 54 -5.9766 1.00000 55 -5.9558 1.00000 56 -5.9463 1.00000 57 -5.9410 1.00000 58 -5.9225 1.00000 59 -5.9165 1.00000 60 -5.9146 1.00000 61 -5.9065 1.00000 62 -5.9036 1.00000 63 -5.9012 1.00000 64 -5.8953 1.00000 65 -5.8170 1.00000 66 -5.8071 1.00000 67 -5.7676 1.00000 68 -5.7429 1.00000 69 -5.7245 1.00000 70 -5.6744 1.00000 71 -5.6457 1.00000 72 -5.6192 1.00000 73 -5.5631 1.00000 74 -5.5464 1.00000 75 -5.5453 1.00000 76 -5.5077 1.00000 77 -5.4944 1.00000 78 -5.4908 1.00000 79 -5.3615 1.00000 80 -5.3579 1.00000 81 -5.2477 1.00000 82 -5.2411 1.00000 83 -5.1800 1.00000 84 -5.1722 1.00000 85 -5.1372 1.00000 86 -5.1225 1.00000 87 -5.1181 1.00000 88 -5.0382 1.00000 89 -5.0309 1.00000 90 -5.0135 1.00000 91 -5.0028 1.00000 92 -4.9717 1.00000 93 -4.9642 1.00000 94 -4.9358 1.00000 95 -4.9301 1.00000 96 -4.9190 1.00000 97 -4.8462 1.00000 98 -4.8379 1.00000 99 -4.8079 1.00000 100 -4.7801 1.00000 101 -4.7656 1.00000 102 -4.7376 1.00000 103 -4.7284 1.00000 104 -4.7089 1.00000 105 -4.7051 1.00000 106 -4.6781 1.00000 107 -4.6559 1.00000 108 -4.6120 1.00000 109 -4.5850 1.00000 110 -4.5770 1.00000 111 -4.5526 1.00000 112 -4.5430 1.00000 113 -4.5159 1.00000 114 -4.5002 1.00000 115 -4.4667 1.00000 116 -4.4582 1.00000 117 -4.4189 1.00000 118 -4.3373 1.00000 119 -4.3279 1.00000 120 -4.3162 1.00000 121 -4.2970 1.00000 122 -4.2793 1.00000 123 -4.2303 1.00000 124 -4.2087 1.00000 125 -4.1846 1.00000 126 -4.1335 1.00000 127 -4.1236 1.00000 128 -4.1187 1.00000 129 -4.1022 1.00000 130 -4.0850 1.00000 131 -4.0759 1.00000 132 -4.0253 1.00000 133 -4.0164 1.00000 134 -4.0157 1.00000 135 -4.0113 1.00000 136 -4.0004 1.00000 137 -3.9669 1.00000 138 -3.9465 1.00000 139 -3.9343 1.00000 140 -3.9211 1.00000 141 -3.9074 1.00000 142 -3.8936 1.00000 143 -3.8841 1.00000 144 -3.8459 1.00000 145 -3.8277 1.00000 146 -3.8209 1.00000 147 -3.7304 1.00000 148 -3.7257 1.00000 149 -3.7170 1.00000 150 -3.7133 1.00000 151 -3.7035 1.00000 152 -3.7007 1.00000 153 -3.6733 1.00000 154 -3.6414 1.00000 155 -3.6322 1.00000 156 -3.6166 1.00000 157 -3.6080 1.00000 158 -3.5850 1.00000 159 -3.5785 1.00000 160 -3.5599 1.00000 161 -3.5513 1.00000 162 -3.5218 1.00000 163 -3.5163 1.00000 164 -3.5080 1.00000 165 -3.4989 1.00000 166 -3.4946 1.00000 167 -3.4845 1.00000 168 -3.4615 1.00000 169 -3.4519 1.00000 170 -3.4402 1.00000 171 -3.3923 1.00000 172 -3.3869 1.00000 173 -3.3715 1.00000 174 -3.3613 1.00000 175 -3.3566 1.00000 176 -3.3451 1.00000 177 -3.3324 1.00000 178 -3.3276 1.00000 179 -3.3131 1.00000 180 -3.3023 1.00000 181 -3.2969 1.00000 182 -3.2456 1.00000 183 -3.2362 1.00000 184 -3.2231 1.00000 185 -3.2024 1.00000 186 -3.1976 1.00000 187 -3.1888 1.00000 188 -3.1664 1.00000 189 -3.1654 1.00000 190 -3.1486 1.00000 191 -3.1438 1.00000 192 -3.1391 1.00000 193 -3.1333 1.00000 194 -3.1184 1.00000 195 -3.1153 1.00000 196 -3.1059 1.00000 197 -3.0934 1.00000 198 -3.0567 1.00000 199 -3.0336 1.00000 200 -2.9947 1.00000 201 -2.9607 1.00000 202 -2.9436 1.00000 203 -2.9350 1.00000 204 -2.8724 1.00000 205 -2.8566 1.00000 206 -2.8492 1.00000 207 -2.8286 1.00000 208 -2.8246 1.00000 209 -2.7918 1.00000 210 -2.7339 1.00000 211 -2.7201 1.00000 212 -2.7147 1.00000 213 -2.7124 1.00000 214 -2.7053 1.00000 215 -2.5793 1.00000 216 -2.5705 1.00000 217 -2.5550 1.00000 218 -2.5475 1.00000 219 -2.5325 1.00000 220 -2.5186 1.00000 221 -2.4496 1.00000 222 -2.3978 1.00000 223 -2.3942 1.00000 224 -2.3845 1.00000 225 -2.3808 1.00000 226 -2.3759 1.00000 227 -2.3713 1.00000 228 -2.3670 1.00000 229 -2.3615 1.00000 230 -2.3500 1.00000 231 -2.3364 1.00000 232 -2.3308 1.00000 233 -2.2974 1.00000 234 -2.2826 1.00000 235 -2.2702 1.00000 236 -2.2618 1.00000 237 -2.2557 1.00000 238 -2.1808 1.00000 239 -2.1761 1.00000 240 -2.1680 1.00000 241 -2.1653 1.00000 242 -2.1244 1.00000 243 -2.1116 1.00000 244 -2.0929 1.00000 245 -2.0430 1.00000 246 -2.0054 1.00000 247 -1.9729 1.00000 248 -1.9694 1.00000 249 -1.9381 1.00000 250 -1.9264 1.00000 251 -1.9103 1.00000 252 -1.9013 1.00000 253 -1.8305 1.00000 254 -1.8253 1.00000 255 -1.7971 1.00000 256 -1.7830 1.00000 257 -1.7214 1.00000 258 -1.7167 1.00000 259 -1.6420 1.00000 260 -1.6260 1.00000 261 -1.6168 1.00000 262 -1.6000 1.00000 263 -1.5886 1.00000 264 -1.5794 1.00000 265 -1.5769 1.00000 266 -1.5343 1.00000 267 -1.5221 1.00000 268 -1.4460 1.00000 269 -1.4319 1.00000 270 -1.4106 1.00000 271 -1.4033 1.00000 272 -1.3991 1.00000 273 -1.3771 1.00000 274 -1.3576 1.00000 275 -1.3536 1.00000 276 -1.3342 1.00000 277 -1.3284 1.00000 278 -1.3184 1.00000 279 -1.3122 1.00000 280 -1.3055 1.00000 281 -1.2817 1.00000 282 -1.2701 1.00000 283 -1.2635 1.00000 284 -1.2394 1.00000 285 -1.2148 1.00000 286 -1.2110 1.00000 287 -1.1968 1.00000 288 -1.1724 1.00000 289 -1.1439 1.00000 290 -1.1099 1.00000 291 -1.1074 1.00000 292 -1.0718 1.00000 293 -1.0520 1.00000 294 -1.0496 1.00000 295 -1.0459 1.00000 296 -1.0387 1.00000 297 -1.0112 1.00000 298 -0.8995 1.00000 299 -0.8860 1.00000 300 -0.8556 1.00000 301 -0.8431 1.00000 302 -0.8302 1.00000 303 -0.8266 1.00000 304 -0.8092 1.00000 305 -0.7832 1.00000 306 -0.7639 1.00000 307 -0.7303 1.00000 308 -0.7117 1.00000 309 -0.6962 1.00000 310 -0.6616 1.00000 311 -0.6456 1.00000 312 -0.6446 1.00000 313 -0.6290 1.00000 314 -0.5958 1.00000 315 -0.5830 1.00000 316 -0.5778 1.00000 317 -0.5348 1.00000 318 -0.5286 1.00000 319 -0.5220 1.00000 320 -0.5069 1.00000 321 -0.4711 1.00000 322 -0.4645 1.00000 323 -0.4302 1.00000 324 -0.4263 1.00000 325 -0.4057 1.00000 326 -0.4025 1.00000 327 -0.3938 1.00000 328 -0.3829 1.00001 329 -0.3808 1.00002 330 -0.3517 1.00042 331 -0.3471 1.00065 332 -0.3348 1.00195 333 -0.3342 1.00206 334 -0.3215 1.00546 335 -0.3164 1.00773 336 -0.2703 1.03210 337 -0.2324 0.76325 338 -0.2071 0.35427 339 -0.2014 0.26680 340 -0.1881 0.10145 341 -0.1518 -0.03500 342 -0.1429 -0.02946 343 -0.1390 -0.02595 344 -0.1340 -0.02135 345 -0.1300 -0.01786 346 -0.1274 -0.01568 347 -0.1002 -0.00256 348 -0.0978 -0.00211 349 0.0180 -0.00000 350 0.0477 -0.00000 351 0.0582 -0.00000 352 0.0888 -0.00000 353 0.0983 -0.00000 354 0.1186 -0.00000 355 0.1275 -0.00000 356 0.1353 -0.00000 357 0.3252 -0.00000 358 0.4407 -0.00000 359 0.4588 -0.00000 360 0.4604 -0.00000 361 0.5551 -0.00000 362 0.5992 -0.00000 363 0.6417 -0.00000 364 0.6515 -0.00000 365 0.7251 -0.00000 366 1.2415 0.00000 367 1.3210 0.00000 368 1.3935 0.00000 369 1.4019 0.00000 370 1.4782 0.00000 371 1.5595 0.00000 372 1.6633 0.00000 373 1.7093 0.00000 374 1.7666 0.00000 375 1.7691 0.00000 376 1.8511 0.00000 377 1.9687 0.00000 378 2.0923 0.00000 379 2.0974 0.00000 380 2.2757 0.00000 381 2.2800 0.00000 382 2.7270 0.00000 383 2.7620 0.00000 384 2.7710 0.00000 385 2.8077 0.00000 386 2.9571 0.00000 387 3.0509 0.00000 388 3.3126 0.00000 389 3.3142 0.00000 390 3.3428 0.00000 391 3.3610 0.00000 392 3.7499 0.00000 393 3.7907 0.00000 394 3.9129 0.00000 395 3.9459 0.00000 396 4.0184 0.00000 397 4.0828 0.00000 398 4.1249 0.00000 399 4.2398 0.00000 400 4.2551 0.00000 401 4.6856 0.00000 402 5.0377 0.00000 403 5.0453 0.00000 404 5.0671 0.00000 405 5.1279 0.00000 406 5.2001 0.00000 407 5.2510 0.00000 408 5.3610 0.00000 409 5.3974 0.00000 410 5.4333 0.00000 411 5.4513 0.00000 412 5.5181 0.00000 413 5.6073 0.00000 414 5.7136 0.00000 415 5.7299 0.00000 416 5.7787 0.00000 417 5.8422 0.00000 418 5.9124 0.00000 419 5.9560 0.00000 420 5.9707 0.00000 421 5.9778 0.00000 422 5.9879 0.00000 423 6.0005 0.00000 424 6.0457 0.00000 425 6.0557 0.00000 426 6.0881 0.00000 427 6.1425 0.00000 428 6.2136 0.00000 429 6.3847 0.00000 430 6.4682 0.00000 431 6.4901 0.00000 432 6.5384 0.00000 433 6.6072 0.00000 434 6.6767 0.00000 435 6.7223 0.00000 436 6.7490 0.00000 437 6.7738 0.00000 438 6.7988 0.00000 439 6.8333 0.00000 440 6.8730 0.00000 441 6.9156 0.00000 442 6.9496 0.00000 443 6.9807 0.00000 444 7.0404 0.00000 445 7.1423 0.00000 446 7.2215 0.00000 447 7.2909 0.00000 448 7.5119 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2914 1.00000 2 -21.9928 1.00000 3 -21.4031 1.00000 4 -20.7549 1.00000 5 -10.3351 1.00000 6 -9.6228 1.00000 7 -9.5733 1.00000 8 -9.3276 1.00000 9 -8.8952 1.00000 10 -8.2856 1.00000 11 -8.2831 1.00000 12 -8.2084 1.00000 13 -7.5763 1.00000 14 -7.3975 1.00000 15 -7.3944 1.00000 16 -7.2831 1.00000 17 -7.2475 1.00000 18 -7.0933 1.00000 19 -7.0629 1.00000 20 -7.0574 1.00000 21 -7.0453 1.00000 22 -7.0312 1.00000 23 -6.8874 1.00000 24 -6.8752 1.00000 25 -6.8229 1.00000 26 -6.7261 1.00000 27 -6.7200 1.00000 28 -6.7052 1.00000 29 -6.6653 1.00000 30 -6.6532 1.00000 31 -6.6332 1.00000 32 -6.5434 1.00000 33 -6.5393 1.00000 34 -6.5109 1.00000 35 -6.4499 1.00000 36 -6.4377 1.00000 37 -6.4277 1.00000 38 -6.4172 1.00000 39 -6.4108 1.00000 40 -6.3283 1.00000 41 -6.3216 1.00000 42 -6.3154 1.00000 43 -6.2937 1.00000 44 -6.2909 1.00000 45 -6.1803 1.00000 46 -6.1772 1.00000 47 -6.1601 1.00000 48 -6.1150 1.00000 49 -6.0827 1.00000 50 -6.0750 1.00000 51 -6.0095 1.00000 52 -6.0058 1.00000 53 -5.9896 1.00000 54 -5.9756 1.00000 55 -5.9551 1.00000 56 -5.9484 1.00000 57 -5.9324 1.00000 58 -5.9252 1.00000 59 -5.9203 1.00000 60 -5.9148 1.00000 61 -5.9107 1.00000 62 -5.9021 1.00000 63 -5.8996 1.00000 64 -5.8977 1.00000 65 -5.8153 1.00000 66 -5.8104 1.00000 67 -5.7651 1.00000 68 -5.7413 1.00000 69 -5.7292 1.00000 70 -5.6762 1.00000 71 -5.6494 1.00000 72 -5.6125 1.00000 73 -5.5652 1.00000 74 -5.5495 1.00000 75 -5.5445 1.00000 76 -5.5049 1.00000 77 -5.4949 1.00000 78 -5.4907 1.00000 79 -5.3587 1.00000 80 -5.3564 1.00000 81 -5.2462 1.00000 82 -5.2400 1.00000 83 -5.1914 1.00000 84 -5.1796 1.00000 85 -5.1378 1.00000 86 -5.1233 1.00000 87 -5.1123 1.00000 88 -5.0408 1.00000 89 -5.0305 1.00000 90 -5.0136 1.00000 91 -5.0033 1.00000 92 -4.9775 1.00000 93 -4.9640 1.00000 94 -4.9396 1.00000 95 -4.9303 1.00000 96 -4.8977 1.00000 97 -4.8674 1.00000 98 -4.8369 1.00000 99 -4.8103 1.00000 100 -4.7799 1.00000 101 -4.7439 1.00000 102 -4.7362 1.00000 103 -4.7252 1.00000 104 -4.7090 1.00000 105 -4.7034 1.00000 106 -4.6649 1.00000 107 -4.6521 1.00000 108 -4.6250 1.00000 109 -4.5878 1.00000 110 -4.5744 1.00000 111 -4.5555 1.00000 112 -4.5506 1.00000 113 -4.5158 1.00000 114 -4.5016 1.00000 115 -4.4682 1.00000 116 -4.4545 1.00000 117 -4.4156 1.00000 118 -4.3418 1.00000 119 -4.3290 1.00000 120 -4.3218 1.00000 121 -4.2953 1.00000 122 -4.2784 1.00000 123 -4.2307 1.00000 124 -4.2082 1.00000 125 -4.1772 1.00000 126 -4.1340 1.00000 127 -4.1204 1.00000 128 -4.1189 1.00000 129 -4.1072 1.00000 130 -4.0856 1.00000 131 -4.0746 1.00000 132 -4.0253 1.00000 133 -4.0196 1.00000 134 -4.0154 1.00000 135 -4.0064 1.00000 136 -3.9968 1.00000 137 -3.9595 1.00000 138 -3.9427 1.00000 139 -3.9392 1.00000 140 -3.9189 1.00000 141 -3.9124 1.00000 142 -3.8956 1.00000 143 -3.8920 1.00000 144 -3.8552 1.00000 145 -3.8421 1.00000 146 -3.8124 1.00000 147 -3.7329 1.00000 148 -3.7225 1.00000 149 -3.7173 1.00000 150 -3.7104 1.00000 151 -3.7042 1.00000 152 -3.7009 1.00000 153 -3.6736 1.00000 154 -3.6350 1.00000 155 -3.6314 1.00000 156 -3.6165 1.00000 157 -3.6055 1.00000 158 -3.5877 1.00000 159 -3.5836 1.00000 160 -3.5634 1.00000 161 -3.5462 1.00000 162 -3.5241 1.00000 163 -3.5183 1.00000 164 -3.5131 1.00000 165 -3.4959 1.00000 166 -3.4943 1.00000 167 -3.4879 1.00000 168 -3.4646 1.00000 169 -3.4494 1.00000 170 -3.4413 1.00000 171 -3.3933 1.00000 172 -3.3899 1.00000 173 -3.3726 1.00000 174 -3.3582 1.00000 175 -3.3543 1.00000 176 -3.3416 1.00000 177 -3.3351 1.00000 178 -3.3271 1.00000 179 -3.3147 1.00000 180 -3.3002 1.00000 181 -3.2935 1.00000 182 -3.2480 1.00000 183 -3.2381 1.00000 184 -3.2233 1.00000 185 -3.1999 1.00000 186 -3.1908 1.00000 187 -3.1878 1.00000 188 -3.1711 1.00000 189 -3.1589 1.00000 190 -3.1527 1.00000 191 -3.1439 1.00000 192 -3.1378 1.00000 193 -3.1321 1.00000 194 -3.1138 1.00000 195 -3.1077 1.00000 196 -3.1053 1.00000 197 -3.0895 1.00000 198 -3.0692 1.00000 199 -3.0335 1.00000 200 -2.9944 1.00000 201 -2.9528 1.00000 202 -2.9500 1.00000 203 -2.9288 1.00000 204 -2.8714 1.00000 205 -2.8630 1.00000 206 -2.8478 1.00000 207 -2.8277 1.00000 208 -2.8202 1.00000 209 -2.8063 1.00000 210 -2.7350 1.00000 211 -2.7226 1.00000 212 -2.7204 1.00000 213 -2.7117 1.00000 214 -2.7052 1.00000 215 -2.5815 1.00000 216 -2.5734 1.00000 217 -2.5482 1.00000 218 -2.5474 1.00000 219 -2.5381 1.00000 220 -2.5092 1.00000 221 -2.4520 1.00000 222 -2.3974 1.00000 223 -2.3894 1.00000 224 -2.3858 1.00000 225 -2.3787 1.00000 226 -2.3723 1.00000 227 -2.3715 1.00000 228 -2.3664 1.00000 229 -2.3622 1.00000 230 -2.3471 1.00000 231 -2.3385 1.00000 232 -2.3281 1.00000 233 -2.2973 1.00000 234 -2.2778 1.00000 235 -2.2751 1.00000 236 -2.2596 1.00000 237 -2.2540 1.00000 238 -2.1829 1.00000 239 -2.1784 1.00000 240 -2.1654 1.00000 241 -2.1627 1.00000 242 -2.1221 1.00000 243 -2.1115 1.00000 244 -2.1039 1.00000 245 -2.0387 1.00000 246 -2.0044 1.00000 247 -1.9732 1.00000 248 -1.9657 1.00000 249 -1.9348 1.00000 250 -1.9235 1.00000 251 -1.9155 1.00000 252 -1.9065 1.00000 253 -1.8322 1.00000 254 -1.8223 1.00000 255 -1.7945 1.00000 256 -1.7867 1.00000 257 -1.7231 1.00000 258 -1.7127 1.00000 259 -1.6476 1.00000 260 -1.6234 1.00000 261 -1.6189 1.00000 262 -1.5990 1.00000 263 -1.5908 1.00000 264 -1.5795 1.00000 265 -1.5751 1.00000 266 -1.5333 1.00000 267 -1.5220 1.00000 268 -1.4439 1.00000 269 -1.4348 1.00000 270 -1.4109 1.00000 271 -1.4060 1.00000 272 -1.3998 1.00000 273 -1.3785 1.00000 274 -1.3559 1.00000 275 -1.3503 1.00000 276 -1.3331 1.00000 277 -1.3206 1.00000 278 -1.3148 1.00000 279 -1.3122 1.00000 280 -1.3050 1.00000 281 -1.2782 1.00000 282 -1.2715 1.00000 283 -1.2645 1.00000 284 -1.2404 1.00000 285 -1.2159 1.00000 286 -1.2091 1.00000 287 -1.1965 1.00000 288 -1.1727 1.00000 289 -1.1567 1.00000 290 -1.1103 1.00000 291 -1.1065 1.00000 292 -1.0718 1.00000 293 -1.0533 1.00000 294 -1.0480 1.00000 295 -1.0455 1.00000 296 -1.0369 1.00000 297 -1.0093 1.00000 298 -0.8973 1.00000 299 -0.8859 1.00000 300 -0.8668 1.00000 301 -0.8423 1.00000 302 -0.8314 1.00000 303 -0.8281 1.00000 304 -0.7960 1.00000 305 -0.7819 1.00000 306 -0.7668 1.00000 307 -0.7269 1.00000 308 -0.7097 1.00000 309 -0.6958 1.00000 310 -0.6588 1.00000 311 -0.6465 1.00000 312 -0.6431 1.00000 313 -0.6328 1.00000 314 -0.5959 1.00000 315 -0.5840 1.00000 316 -0.5833 1.00000 317 -0.5338 1.00000 318 -0.5288 1.00000 319 -0.5236 1.00000 320 -0.5068 1.00000 321 -0.4708 1.00000 322 -0.4642 1.00000 323 -0.4319 1.00000 324 -0.4218 1.00000 325 -0.4110 1.00000 326 -0.4028 1.00000 327 -0.3965 1.00000 328 -0.3810 1.00002 329 -0.3790 1.00002 330 -0.3497 1.00051 331 -0.3484 1.00058 332 -0.3357 1.00180 333 -0.3323 1.00241 334 -0.3236 1.00469 335 -0.3157 1.00808 336 -0.2785 1.03534 337 -0.2317 0.75337 338 -0.2079 0.36786 339 -0.1998 0.24302 340 -0.1896 0.11642 341 -0.1516 -0.03495 342 -0.1416 -0.02830 343 -0.1349 -0.02216 344 -0.1329 -0.02033 345 -0.1279 -0.01607 346 -0.1236 -0.01277 347 -0.1009 -0.00271 348 -0.0969 -0.00195 349 0.0307 -0.00000 350 0.0538 -0.00000 351 0.0584 -0.00000 352 0.0829 -0.00000 353 0.0955 -0.00000 354 0.1138 -0.00000 355 0.1268 -0.00000 356 0.1352 -0.00000 357 0.3187 -0.00000 358 0.4455 -0.00000 359 0.4594 -0.00000 360 0.4608 -0.00000 361 0.5604 -0.00000 362 0.5888 -0.00000 363 0.6433 -0.00000 364 0.6485 -0.00000 365 0.7166 -0.00000 366 1.2438 0.00000 367 1.3175 0.00000 368 1.3989 0.00000 369 1.4023 0.00000 370 1.4557 0.00000 371 1.5713 0.00000 372 1.6724 0.00000 373 1.7123 0.00000 374 1.7650 0.00000 375 1.7690 0.00000 376 1.8663 0.00000 377 1.9550 0.00000 378 2.0892 0.00000 379 2.0965 0.00000 380 2.2733 0.00000 381 2.2804 0.00000 382 2.7337 0.00000 383 2.7564 0.00000 384 2.7734 0.00000 385 2.8008 0.00000 386 2.9392 0.00000 387 3.0823 0.00000 388 3.3114 0.00000 389 3.3163 0.00000 390 3.3325 0.00000 391 3.3633 0.00000 392 3.7617 0.00000 393 3.8050 0.00000 394 3.8831 0.00000 395 3.9312 0.00000 396 4.0422 0.00000 397 4.0806 0.00000 398 4.1015 0.00000 399 4.2415 0.00000 400 4.2640 0.00000 401 4.6963 0.00000 402 5.0016 0.00000 403 5.0438 0.00000 404 5.0521 0.00000 405 5.1567 0.00000 406 5.2310 0.00000 407 5.2716 0.00000 408 5.3656 0.00000 409 5.4072 0.00000 410 5.4220 0.00000 411 5.4663 0.00000 412 5.4861 0.00000 413 5.5786 0.00000 414 5.6886 0.00000 415 5.7494 0.00000 416 5.7874 0.00000 417 5.8536 0.00000 418 5.8995 0.00000 419 5.9253 0.00000 420 5.9629 0.00000 421 5.9803 0.00000 422 5.9926 0.00000 423 5.9983 0.00000 424 6.0127 0.00000 425 6.0516 0.00000 426 6.1086 0.00000 427 6.1677 0.00000 428 6.2122 0.00000 429 6.3550 0.00000 430 6.4492 0.00000 431 6.4945 0.00000 432 6.5971 0.00000 433 6.6407 0.00000 434 6.6752 0.00000 435 6.7196 0.00000 436 6.7293 0.00000 437 6.7792 0.00000 438 6.7930 0.00000 439 6.8301 0.00000 440 6.8766 0.00000 441 6.9135 0.00000 442 6.9340 0.00000 443 6.9674 0.00000 444 7.0004 0.00000 445 7.1191 0.00000 446 7.1887 0.00000 447 7.2636 0.00000 448 7.2933 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2914 1.00000 2 -21.9929 1.00000 3 -21.4031 1.00000 4 -20.7549 1.00000 5 -10.3351 1.00000 6 -9.6214 1.00000 7 -9.3284 1.00000 8 -9.1161 1.00000 9 -9.1084 1.00000 10 -9.1044 1.00000 11 -7.7823 1.00000 12 -7.7593 1.00000 13 -7.7522 1.00000 14 -7.4203 1.00000 15 -7.4139 1.00000 16 -7.4054 1.00000 17 -7.2427 1.00000 18 -6.9577 1.00000 19 -6.9428 1.00000 20 -6.9390 1.00000 21 -6.9362 1.00000 22 -6.9341 1.00000 23 -6.9276 1.00000 24 -6.7082 1.00000 25 -6.6734 1.00000 26 -6.6593 1.00000 27 -6.6504 1.00000 28 -6.6283 1.00000 29 -6.6208 1.00000 30 -6.6183 1.00000 31 -6.5788 1.00000 32 -6.5753 1.00000 33 -6.5717 1.00000 34 -6.5666 1.00000 35 -6.5606 1.00000 36 -6.5590 1.00000 37 -6.4574 1.00000 38 -6.4295 1.00000 39 -6.4261 1.00000 40 -6.4229 1.00000 41 -6.4167 1.00000 42 -6.4130 1.00000 43 -6.4116 1.00000 44 -6.3921 1.00000 45 -6.3748 1.00000 46 -6.3726 1.00000 47 -6.3662 1.00000 48 -6.1402 1.00000 49 -6.1307 1.00000 50 -6.1274 1.00000 51 -6.1259 1.00000 52 -6.1226 1.00000 53 -6.1200 1.00000 54 -6.0148 1.00000 55 -6.0050 1.00000 56 -5.9974 1.00000 57 -5.9605 1.00000 58 -5.9241 1.00000 59 -5.9207 1.00000 60 -5.9166 1.00000 61 -5.9160 1.00000 62 -5.9140 1.00000 63 -5.7281 1.00000 64 -5.6511 1.00000 65 -5.6449 1.00000 66 -5.6251 1.00000 67 -5.6227 1.00000 68 -5.6188 1.00000 69 -5.6157 1.00000 70 -5.6147 1.00000 71 -5.6139 1.00000 72 -5.6081 1.00000 73 -5.5859 1.00000 74 -5.5812 1.00000 75 -5.5422 1.00000 76 -5.4884 1.00000 77 -5.4840 1.00000 78 -5.4825 1.00000 79 -5.4806 1.00000 80 -5.4779 1.00000 81 -5.4706 1.00000 82 -5.3559 1.00000 83 -5.3490 1.00000 84 -5.3344 1.00000 85 -5.1543 1.00000 86 -5.1303 1.00000 87 -5.1242 1.00000 88 -5.0400 1.00000 89 -5.0040 1.00000 90 -5.0011 1.00000 91 -4.9971 1.00000 92 -4.9941 1.00000 93 -4.9891 1.00000 94 -4.9804 1.00000 95 -4.9759 1.00000 96 -4.9680 1.00000 97 -4.9660 1.00000 98 -4.9447 1.00000 99 -4.8613 1.00000 100 -4.8531 1.00000 101 -4.8505 1.00000 102 -4.7871 1.00000 103 -4.7374 1.00000 104 -4.6721 1.00000 105 -4.6653 1.00000 106 -4.6612 1.00000 107 -4.6551 1.00000 108 -4.6504 1.00000 109 -4.6354 1.00000 110 -4.6090 1.00000 111 -4.5178 1.00000 112 -4.5152 1.00000 113 -4.4928 1.00000 114 -4.3885 1.00000 115 -4.3867 1.00000 116 -4.3636 1.00000 117 -4.3067 1.00000 118 -4.2902 1.00000 119 -4.2847 1.00000 120 -4.2807 1.00000 121 -4.2785 1.00000 122 -4.2750 1.00000 123 -4.2726 1.00000 124 -4.2704 1.00000 125 -4.2605 1.00000 126 -4.2565 1.00000 127 -4.2526 1.00000 128 -4.2380 1.00000 129 -4.1798 1.00000 130 -4.0157 1.00000 131 -3.9926 1.00000 132 -3.9853 1.00000 133 -3.9607 1.00000 134 -3.9569 1.00000 135 -3.9493 1.00000 136 -3.9455 1.00000 137 -3.9307 1.00000 138 -3.9151 1.00000 139 -3.8947 1.00000 140 -3.8774 1.00000 141 -3.8182 1.00000 142 -3.8145 1.00000 143 -3.8102 1.00000 144 -3.8068 1.00000 145 -3.7997 1.00000 146 -3.7974 1.00000 147 -3.7206 1.00000 148 -3.7149 1.00000 149 -3.7091 1.00000 150 -3.7039 1.00000 151 -3.7011 1.00000 152 -3.6976 1.00000 153 -3.6930 1.00000 154 -3.6806 1.00000 155 -3.6666 1.00000 156 -3.6432 1.00000 157 -3.6387 1.00000 158 -3.6257 1.00000 159 -3.6219 1.00000 160 -3.6108 1.00000 161 -3.6049 1.00000 162 -3.5984 1.00000 163 -3.5702 1.00000 164 -3.5605 1.00000 165 -3.5343 1.00000 166 -3.4984 1.00000 167 -3.4870 1.00000 168 -3.4544 1.00000 169 -3.4303 1.00000 170 -3.4258 1.00000 171 -3.4182 1.00000 172 -3.4137 1.00000 173 -3.4077 1.00000 174 -3.4048 1.00000 175 -3.3996 1.00000 176 -3.3964 1.00000 177 -3.3855 1.00000 178 -3.3719 1.00000 179 -3.3674 1.00000 180 -3.3560 1.00000 181 -3.3332 1.00000 182 -3.3293 1.00000 183 -3.3174 1.00000 184 -3.2749 1.00000 185 -3.2708 1.00000 186 -3.2597 1.00000 187 -3.2377 1.00000 188 -3.2348 1.00000 189 -3.2222 1.00000 190 -3.1965 1.00000 191 -3.1605 1.00000 192 -3.1208 1.00000 193 -3.0967 1.00000 194 -3.0907 1.00000 195 -3.0849 1.00000 196 -3.0781 1.00000 197 -2.9961 1.00000 198 -2.9807 1.00000 199 -2.9774 1.00000 200 -2.9720 1.00000 201 -2.9699 1.00000 202 -2.9620 1.00000 203 -2.9404 1.00000 204 -2.9055 1.00000 205 -2.8991 1.00000 206 -2.8688 1.00000 207 -2.8204 1.00000 208 -2.7922 1.00000 209 -2.7849 1.00000 210 -2.6892 1.00000 211 -2.6730 1.00000 212 -2.6696 1.00000 213 -2.4607 1.00000 214 -2.4291 1.00000 215 -2.4149 1.00000 216 -2.4029 1.00000 217 -2.3475 1.00000 218 -2.3378 1.00000 219 -2.3308 1.00000 220 -2.3265 1.00000 221 -2.3209 1.00000 222 -2.3158 1.00000 223 -2.3018 1.00000 224 -2.2924 1.00000 225 -2.2865 1.00000 226 -2.2557 1.00000 227 -2.2392 1.00000 228 -2.2284 1.00000 229 -2.2188 1.00000 230 -2.2054 1.00000 231 -2.1930 1.00000 232 -2.1823 1.00000 233 -2.1776 1.00000 234 -2.1741 1.00000 235 -2.1674 1.00000 236 -2.1585 1.00000 237 -2.1500 1.00000 238 -2.1457 1.00000 239 -2.0792 1.00000 240 -2.0659 1.00000 241 -2.0594 1.00000 242 -2.0545 1.00000 243 -2.0484 1.00000 244 -2.0403 1.00000 245 -2.0198 1.00000 246 -2.0152 1.00000 247 -1.9585 1.00000 248 -1.9267 1.00000 249 -1.9185 1.00000 250 -1.9133 1.00000 251 -1.9097 1.00000 252 -1.9045 1.00000 253 -1.8938 1.00000 254 -1.8908 1.00000 255 -1.8836 1.00000 256 -1.8586 1.00000 257 -1.8541 1.00000 258 -1.8371 1.00000 259 -1.8187 1.00000 260 -1.8145 1.00000 261 -1.8079 1.00000 262 -1.6021 1.00000 263 -1.5814 1.00000 264 -1.5580 1.00000 265 -1.4812 1.00000 266 -1.4743 1.00000 267 -1.4715 1.00000 268 -1.4253 1.00000 269 -1.4168 1.00000 270 -1.4110 1.00000 271 -1.4074 1.00000 272 -1.4047 1.00000 273 -1.3843 1.00000 274 -1.3139 1.00000 275 -1.3094 1.00000 276 -1.2904 1.00000 277 -1.2142 1.00000 278 -1.2032 1.00000 279 -1.2009 1.00000 280 -1.1954 1.00000 281 -1.1912 1.00000 282 -1.1872 1.00000 283 -1.1733 1.00000 284 -1.1653 1.00000 285 -1.1470 1.00000 286 -1.0823 1.00000 287 -1.0602 1.00000 288 -1.0509 1.00000 289 -1.0420 1.00000 290 -1.0394 1.00000 291 -1.0366 1.00000 292 -1.0326 1.00000 293 -1.0289 1.00000 294 -1.0260 1.00000 295 -1.0245 1.00000 296 -1.0191 1.00000 297 -0.9971 1.00000 298 -0.9905 1.00000 299 -0.9859 1.00000 300 -0.9787 1.00000 301 -0.9354 1.00000 302 -0.9186 1.00000 303 -0.8937 1.00000 304 -0.8268 1.00000 305 -0.7531 1.00000 306 -0.7451 1.00000 307 -0.7365 1.00000 308 -0.7290 1.00000 309 -0.7283 1.00000 310 -0.6900 1.00000 311 -0.6296 1.00000 312 -0.6254 1.00000 313 -0.6152 1.00000 314 -0.5637 1.00000 315 -0.5548 1.00000 316 -0.5502 1.00000 317 -0.5478 1.00000 318 -0.5405 1.00000 319 -0.5262 1.00000 320 -0.5164 1.00000 321 -0.5137 1.00000 322 -0.4932 1.00000 323 -0.4581 1.00000 324 -0.4522 1.00000 325 -0.4482 1.00000 326 -0.4440 1.00000 327 -0.4361 1.00000 328 -0.4235 1.00000 329 -0.4068 1.00000 330 -0.3986 1.00000 331 -0.3918 1.00000 332 -0.3859 1.00001 333 -0.3828 1.00001 334 -0.3814 1.00001 335 -0.3775 1.00002 336 -0.3754 1.00003 337 -0.3710 1.00005 338 -0.3666 1.00009 339 -0.3658 1.00009 340 -0.3487 1.00056 341 -0.3428 1.00097 342 -0.3320 1.00246 343 -0.2306 0.73791 344 -0.1078 -0.00460 345 -0.1044 -0.00356 346 -0.0967 -0.00192 347 -0.0925 -0.00134 348 -0.0906 -0.00113 349 -0.0719 -0.00018 350 -0.0502 -0.00001 351 -0.0462 -0.00001 352 -0.0216 -0.00000 353 0.2284 -0.00000 354 0.2327 -0.00000 355 0.2453 -0.00000 356 0.2498 -0.00000 357 0.2519 -0.00000 358 0.2572 -0.00000 359 0.4594 -0.00000 360 0.4685 -0.00000 361 0.4742 -0.00000 362 0.4809 -0.00000 363 0.4841 -0.00000 364 0.4851 -0.00000 365 0.5699 -0.00000 366 0.5981 -0.00000 367 0.6473 -0.00000 368 0.9811 -0.00000 369 0.9942 -0.00000 370 1.1001 -0.00000 371 1.3064 0.00000 372 1.4845 0.00000 373 1.5046 0.00000 374 1.5116 0.00000 375 1.5154 0.00000 376 1.5619 0.00000 377 1.6539 0.00000 378 2.4958 0.00000 379 2.5391 0.00000 380 2.5848 0.00000 381 2.6596 0.00000 382 2.6944 0.00000 383 2.8188 0.00000 384 3.0836 0.00000 385 3.0878 0.00000 386 3.0888 0.00000 387 3.5549 0.00000 388 3.5614 0.00000 389 3.5690 0.00000 390 3.7435 0.00000 391 3.7683 0.00000 392 3.7823 0.00000 393 3.8040 0.00000 394 3.8153 0.00000 395 3.9362 0.00000 396 4.0183 0.00000 397 4.0291 0.00000 398 4.0387 0.00000 399 4.4290 0.00000 400 4.4365 0.00000 401 4.4430 0.00000 402 4.6847 0.00000 403 4.7256 0.00000 404 4.7363 0.00000 405 4.7702 0.00000 406 4.9069 0.00000 407 5.0662 0.00000 408 5.2190 0.00000 409 5.3265 0.00000 410 5.3772 0.00000 411 5.5080 0.00000 412 5.5470 0.00000 413 5.7089 0.00000 414 5.7399 0.00000 415 5.7845 0.00000 416 5.8327 0.00000 417 5.8684 0.00000 418 5.8952 0.00000 419 5.9482 0.00000 420 5.9886 0.00000 421 6.0218 0.00000 422 6.0520 0.00000 423 6.1396 0.00000 424 6.1745 0.00000 425 6.2226 0.00000 426 6.3120 0.00000 427 6.3583 0.00000 428 6.4058 0.00000 429 6.4354 0.00000 430 6.4511 0.00000 431 6.4833 0.00000 432 6.5427 0.00000 433 6.5795 0.00000 434 6.6128 0.00000 435 6.6273 0.00000 436 6.6349 0.00000 437 6.6850 0.00000 438 6.7684 0.00000 439 6.8613 0.00000 440 6.9544 0.00000 441 6.9819 0.00000 442 7.0738 0.00000 443 7.4033 0.00000 444 7.4782 0.00000 445 7.6255 0.00000 446 7.7841 0.00000 447 7.8634 0.00000 448 7.9179 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 -6.689 0.000 -0.001 -0.011 -0.000 -6.786 0.000 -0.001 0.000 -6.572 -0.000 0.001 -0.011 0.000 -6.672 -0.000 -0.001 -0.000 -6.564 -0.000 0.001 -0.001 -0.000 -6.665 -0.011 0.001 -0.000 -6.573 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.690 -0.000 -0.011 0.001 -6.786 0.000 -0.001 -0.011 -0.000 -6.867 0.000 -0.001 0.000 -6.672 -0.000 0.001 -0.011 0.000 -6.756 -0.000 -0.001 -0.000 -6.665 -0.000 0.001 -0.001 -0.000 -6.749 -0.011 0.001 -0.000 -6.673 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.787 -0.000 -0.011 0.001 -0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.036 -0.001 0.000 -0.053 0.000 0.000 -0.001 0.000 -0.053 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000 0.000 -0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.006 0.001 0.000 0.000 -0.002 -0.000 0.001 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 -6.689 0.000 -0.001 -0.011 -0.000 -6.786 0.000 -0.001 0.000 -6.572 -0.000 0.001 -0.011 0.000 -6.672 -0.000 -0.001 -0.000 -6.564 -0.000 0.001 -0.001 -0.000 -6.665 -0.011 0.001 -0.000 -6.573 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.690 -0.000 -0.011 0.001 -6.786 0.000 -0.001 -0.011 -0.000 -6.867 0.000 -0.001 0.000 -6.672 -0.000 0.001 -0.011 0.000 -6.756 -0.000 -0.001 -0.000 -6.665 -0.000 0.001 -0.001 -0.000 -6.749 -0.011 0.001 -0.000 -6.673 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.787 -0.000 -0.011 0.001 -0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.036 -0.001 0.000 -0.053 0.000 0.000 -0.001 0.000 -0.053 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000 0.000 -0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.006 0.001 0.000 0.000 -0.002 -0.000 0.001 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 3.139 0.003 -0.006 -0.230 0.000 -2.103 -0.004 0.004 0.053 -0.001 0.003 -0.001 0.001 0.001 -0.050 -0.000 0.003 4.011 -0.007 0.009 -0.229 -0.004 -2.199 0.004 -0.005 0.058 0.002 -0.000 -0.260 0.001 0.001 0.015 -0.006 -0.007 4.306 -0.003 0.003 0.004 0.004 -2.727 0.001 -0.001 0.865 -0.142 0.001 -0.321 -0.000 -0.000 -0.230 0.009 -0.003 3.992 0.008 0.061 -0.005 0.001 -2.187 -0.007 -0.005 0.000 0.001 0.000 -0.261 -0.000 0.000 -0.229 0.003 0.008 3.135 -0.001 0.050 -0.001 -0.006 -2.103 -0.003 0.001 -0.048 -0.001 0.001 0.003 -2.103 -0.004 0.004 0.061 -0.001 2.700 0.004 -0.002 0.066 0.001 -0.002 0.000 -0.001 -0.001 0.050 0.000 -0.004 -2.199 0.004 -0.005 0.050 0.004 2.217 -0.003 0.004 0.070 -0.002 0.000 0.246 -0.000 -0.001 -0.017 0.004 0.004 -2.727 0.001 -0.001 -0.002 -0.003 2.922 -0.000 -0.000 -0.753 0.099 -0.001 0.375 0.001 0.000 0.053 -0.005 0.001 -2.187 -0.006 0.066 0.004 -0.000 2.211 0.006 0.005 -0.001 -0.001 0.000 0.247 0.000 -0.001 0.058 -0.001 -0.007 -2.103 0.001 0.070 -0.000 0.006 2.701 0.002 -0.000 0.047 0.001 -0.001 -0.003 0.003 0.002 0.865 -0.005 -0.003 -0.002 -0.002 -0.753 0.005 0.002 2.310 -0.466 0.001 0.186 -0.000 -0.000 -0.001 -0.000 -0.142 0.000 0.001 0.000 0.000 0.099 -0.001 -0.000 -0.466 0.117 -0.000 -0.067 0.000 0.000 0.001 -0.260 0.001 0.001 -0.048 -0.001 0.246 -0.001 -0.001 0.047 0.001 -0.000 0.279 -0.000 -0.000 -0.014 0.001 0.001 -0.321 0.000 -0.001 -0.001 -0.000 0.375 0.000 0.001 0.186 -0.067 -0.000 0.152 0.000 0.000 -0.050 0.001 -0.000 -0.261 0.001 0.050 -0.001 0.001 0.247 -0.001 -0.000 0.000 -0.000 0.000 0.279 0.000 -0.000 0.015 -0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 0.000 0.000 0.001 -0.000 -0.000 0.007 -0.000 0.000 0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 -0.000 0.000 0.015 -0.000 -0.003 0.000 -0.000 -0.017 0.000 -0.000 -0.000 0.000 -0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.62568 E6 (eV) : -19.8841 E8 (eV) : -17.7415 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385349.95831384601.71348************ -241.92090 206.05476 154.53256 Hartree395544.78969394938.91285************ -114.42897 154.32237 176.39907 E(xc) -2990.29489 -2990.86432 -3010.13965 -0.50073 0.18119 -0.18816 Local ************************798979.07564 332.08996 -354.88749 -336.36633 n-local 307.29114 307.61462 241.29481 -0.43995 -0.16735 -0.49949 augment 3336.19033 3336.54412 3451.48462 0.95065 -0.62904 0.17486 Kinetic 9849.94469 9853.43936 10177.52566 23.50749 -5.00025 6.33510 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.59975 -39.53635 -26.57805 0.00359 -0.01668 -0.03533 ------------------------------------------------------------------------------------- Total -67.13614 -66.85604 -1.59995 -0.73888 -0.14249 0.35227 in kB -34.78035 -34.63524 -0.82886 -0.38278 -0.07382 0.18250 external pressure = -23.41 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.122E+01 0.534E+00 0.286E+04 0.122E+01 -.517E+00 -.286E+04 -.426E-02 -.165E-01 -.970E+00 0.257E-03 0.199E-03 -.640E-02 -.209E+00 -.126E+01 0.286E+04 0.211E+00 0.126E+01 -.286E+04 -.263E-02 -.241E-02 -.970E+00 0.439E-04 0.205E-04 -.636E-02 -.325E+00 -.200E+00 0.286E+04 0.318E+00 0.207E+00 -.286E+04 0.865E-02 -.524E-02 -.989E+00 0.367E-03 0.514E-03 -.643E-02 -.473E+00 -.132E+01 0.287E+04 0.455E+00 0.132E+01 -.286E+04 0.164E-01 -.286E-02 -.104E+01 0.216E-03 0.322E-03 -.631E-02 -.132E+01 0.750E-01 0.286E+04 0.131E+01 -.103E+00 -.286E+04 0.178E-01 0.292E-01 -.991E+00 0.896E-04 0.313E-04 -.636E-02 -.295E+01 -.141E+01 0.286E+04 0.286E+01 0.136E+01 -.286E+04 0.104E+00 0.481E-01 -.102E+01 0.409E-03 -.339E-04 -.632E-02 -.142E+01 0.334E-01 0.286E+04 0.141E+01 -.582E-01 -.286E+04 0.748E-02 0.216E-01 -.102E+01 0.603E-03 0.119E-03 -.639E-02 -.266E+00 -.969E+00 0.286E+04 0.246E+00 0.986E+00 -.286E+04 0.233E-01 -.114E-01 -.999E+00 -.160E-03 -.117E-03 -.635E-02 0.701E-01 0.133E+01 0.286E+04 -.829E-01 -.128E+01 -.286E+04 0.139E-01 -.611E-01 -.103E+01 -.511E-04 -.639E-04 -.645E-02 0.498E+00 0.196E+01 0.286E+04 -.489E+00 -.190E+01 -.286E+04 -.711E-02 -.665E-01 -.100E+01 -.355E-03 0.123E-04 -.651E-02 0.430E+00 0.269E+00 0.286E+04 -.418E+00 -.260E+00 -.286E+04 -.974E-02 -.783E-02 -.103E+01 -.208E-03 -.372E-03 -.652E-02 0.954E+00 0.885E+00 0.286E+04 -.979E+00 -.852E+00 -.286E+04 0.243E-01 -.377E-01 -.102E+01 -.269E-03 0.334E-03 -.653E-02 0.129E+01 -.428E+00 0.286E+04 -.124E+01 0.387E+00 -.286E+04 -.553E-01 0.461E-01 -.102E+01 0.190E-03 -.431E-03 -.656E-02 0.130E+01 0.311E+00 0.286E+04 -.129E+01 -.338E+00 -.286E+04 -.147E-01 0.295E-01 -.100E+01 -.751E-04 0.408E-04 -.664E-02 0.183E+01 -.311E+00 0.286E+04 -.178E+01 0.294E+00 -.286E+04 -.563E-01 0.210E-01 -.999E+00 -.439E-03 -.515E-03 -.660E-02 0.137E+01 0.612E+00 0.286E+04 -.137E+01 -.606E+00 -.286E+04 0.237E-02 -.343E-02 -.914E+00 -.617E-03 -.599E-04 -.654E-02 0.161E+00 -.173E+01 0.106E+04 -.159E+00 0.171E+01 -.106E+04 0.911E-02 0.265E-01 -.489E+00 -.216E-03 -.121E-03 -.232E-01 -.131E+01 0.401E+00 0.106E+04 0.134E+01 -.400E+00 -.106E+04 -.244E-01 -.116E-01 -.471E+00 0.281E-03 0.122E-04 -.230E-01 -.214E+01 -.199E+01 0.105E+04 0.214E+01 0.200E+01 -.105E+04 0.714E-03 -.429E-02 -.512E+00 0.151E-03 0.265E-03 -.230E-01 0.545E+01 -.130E+01 0.105E+04 -.544E+01 0.128E+01 -.105E+04 -.294E-01 0.342E-01 -.520E+00 -.400E-03 -.146E-03 -.232E-01 -.908E+00 0.216E+01 0.106E+04 0.885E+00 -.215E+01 -.106E+04 0.329E-01 -.726E-02 -.477E+00 -.415E-03 -.393E-03 -.231E-01 0.317E+01 0.553E+01 0.105E+04 -.315E+01 -.550E+01 -.105E+04 -.107E-01 -.601E-01 -.550E+00 -.640E-03 -.306E-03 -.231E-01 0.110E+01 -.267E+00 0.106E+04 -.108E+01 0.309E+00 -.106E+04 -.288E-01 -.378E-01 -.457E+00 0.100E-04 0.773E-04 -.230E-01 0.228E+01 0.184E+01 0.105E+04 -.216E+01 -.178E+01 -.105E+04 -.139E+00 -.712E-01 -.579E+00 0.104E-03 -.413E-04 -.231E-01 -.337E+01 0.122E+00 0.107E+04 0.337E+01 -.105E+00 -.107E+04 -.255E-02 -.293E-01 -.457E+00 0.482E-03 0.300E-03 -.227E-01 -.307E+00 -.460E+01 0.107E+04 0.309E+00 0.457E+01 -.107E+04 -.104E-01 0.313E-01 -.508E+00 0.249E-03 0.503E-03 -.229E-01 -.597E+00 -.195E+01 0.106E+04 0.573E+00 0.193E+01 -.106E+04 0.582E-01 0.306E-01 -.463E+00 -.365E-03 0.153E-03 -.229E-01 0.213E+01 -.448E+01 0.106E+04 -.215E+01 0.441E+01 -.106E+04 0.193E-01 0.858E-01 -.490E+00 -.186E-03 0.733E-04 -.231E-01 -.289E+01 0.172E+01 0.106E+04 0.287E+01 -.171E+01 -.106E+04 0.162E-01 0.766E-02 -.546E+00 0.599E-03 -.697E-04 -.228E-01 0.149E+00 0.177E+01 0.106E+04 -.161E+00 -.176E+01 -.106E+04 0.148E-02 -.273E-01 -.489E+00 0.102E-03 -.264E-03 -.230E-01 -.230E+01 0.451E+01 0.106E+04 0.222E+01 -.450E+01 -.106E+04 0.100E+00 -.193E-01 -.491E+00 -.717E-04 -.262E-03 -.229E-01 -.383E+00 -.121E+01 0.106E+04 0.400E+00 0.123E+01 -.106E+04 -.169E-02 -.293E-01 -.462E+00 0.303E-03 0.209E-03 -.229E-01 0.289E+01 0.144E+02 -.756E+03 -.308E+01 -.143E+02 0.756E+03 0.202E+00 -.766E-01 0.161E+00 -.207E-03 -.156E-03 -.233E-01 0.118E+02 -.127E+02 -.766E+03 -.118E+02 0.126E+02 0.766E+03 0.982E-02 0.106E+00 0.294E+00 -.192E-03 0.101E-03 -.234E-01 0.173E+02 0.991E+01 -.798E+03 -.170E+02 -.974E+01 0.798E+03 -.309E+00 -.173E+00 0.128E-01 -.286E-03 -.217E-03 -.236E-01 0.683E+01 -.584E+01 -.779E+03 -.683E+01 0.584E+01 0.778E+03 -.944E-02 0.109E-01 0.427E+00 -.165E-03 -.294E-04 -.236E-01 -.227E+01 0.154E+02 -.773E+03 0.232E+01 -.154E+02 0.773E+03 -.448E-01 -.175E-01 0.488E+00 -.666E-04 -.261E-03 -.232E-01 -.102E+01 -.107E+01 -.785E+03 0.105E+01 0.108E+01 0.784E+03 -.239E-01 -.359E-02 0.466E+00 -.277E-03 -.424E-04 -.234E-01 0.420E+01 0.125E+02 -.781E+03 -.421E+01 -.125E+02 0.781E+03 0.266E-02 0.138E-01 0.424E+00 -.278E-03 -.291E-03 -.236E-01 0.555E+01 -.630E+01 -.775E+03 -.550E+01 0.631E+01 0.774E+03 -.455E-01 -.571E-02 0.517E+00 -.755E-04 -.232E-05 -.234E-01 -.115E+02 -.806E+01 -.770E+03 0.115E+02 0.804E+01 0.770E+03 -.934E-02 0.219E-01 0.462E+00 0.138E-03 0.192E-03 -.234E-01 -.149E+02 0.106E+02 -.746E+03 0.149E+02 -.107E+02 0.745E+03 0.267E-02 0.776E-01 0.462E+00 0.400E-03 -.149E-05 -.232E-01 -.717E+01 -.144E+02 -.737E+03 0.717E+01 0.145E+02 0.736E+03 0.432E-02 -.217E-01 0.367E+00 0.224E-03 0.303E-03 -.232E-01 -.356E+01 0.434E+01 -.776E+03 0.360E+01 -.439E+01 0.776E+03 -.391E-01 0.587E-01 0.520E+00 0.879E-04 -.623E-04 -.236E-01 -.557E+01 -.910E+01 -.776E+03 0.556E+01 0.911E+01 0.776E+03 0.619E-02 -.132E-01 0.481E+00 0.196E-03 0.183E-03 -.235E-01 0.194E+01 0.189E+01 -.782E+03 -.198E+01 -.186E+01 0.782E+03 0.336E-01 -.356E-01 0.489E+00 0.106E-03 -.107E-04 -.237E-01 0.980E+00 -.150E+02 -.762E+03 -.104E+01 0.150E+02 0.762E+03 0.668E-01 -.389E-01 0.558E+00 0.157E-03 0.243E-03 -.234E-01 -.374E+01 0.484E+01 -.784E+03 0.374E+01 -.485E+01 0.784E+03 -.261E-02 0.598E-02 0.393E+00 0.240E-03 0.428E-04 -.233E-01 -.296E+02 0.251E+02 -.240E+04 0.300E+02 -.253E+02 0.240E+04 -.388E+00 0.180E+00 0.179E+01 0.203E-03 0.460E-04 -.763E-02 0.921E+01 0.782E+02 -.257E+04 -.909E+01 -.785E+02 0.257E+04 -.116E+00 0.321E+00 0.992E+00 0.713E-04 -.211E-03 -.726E-02 0.624E+02 0.319E+02 -.246E+04 -.628E+02 -.322E+02 0.246E+04 0.300E+00 0.298E+00 0.222E+01 0.646E-04 0.602E-04 -.660E-02 -.305E+02 0.586E+02 -.259E+04 0.305E+02 -.587E+02 0.259E+04 -.973E-02 0.309E-01 0.632E+00 0.462E-04 -.619E-04 -.722E-02 0.117E+02 -.858E+02 -.251E+04 -.116E+02 0.863E+02 0.251E+04 -.152E+00 -.446E+00 0.842E+00 0.938E-04 0.164E-03 -.746E-02 0.502E+01 -.212E+02 -.263E+04 -.504E+01 0.213E+02 0.263E+04 0.167E-01 -.201E-01 0.914E+00 -.473E-04 0.187E-04 -.733E-02 0.443E+02 -.483E+02 -.258E+04 -.445E+02 0.486E+02 0.258E+04 0.138E+00 -.253E+00 0.728E+00 -.368E-04 0.212E-03 -.736E-02 0.244E+01 0.106E+02 -.263E+04 -.245E+01 -.106E+02 0.263E+04 0.390E-03 0.351E-01 0.957E+00 -.320E-04 -.178E-04 -.726E-02 0.298E+02 0.395E+02 -.262E+04 -.299E+02 -.398E+02 0.262E+04 0.132E+00 0.286E+00 0.114E+01 0.273E-04 -.231E-03 -.740E-02 0.329E+02 0.842E+01 -.261E+04 -.332E+02 -.843E+01 0.260E+04 0.314E+00 0.914E-02 0.109E+01 -.153E-03 0.767E-04 -.737E-02 -.924E+01 0.182E+02 -.263E+04 0.923E+01 -.182E+02 0.263E+04 0.102E-01 0.101E-01 0.957E+00 -.149E-03 -.906E-04 -.747E-02 -.591E+02 0.114E+02 -.257E+04 0.593E+02 -.114E+02 0.257E+04 -.844E-01 -.116E-01 0.738E+00 -.103E-03 0.582E-04 -.736E-02 -.599E+01 0.224E-01 -.263E+04 0.599E+01 -.517E-01 0.263E+04 -.894E-02 0.257E-01 0.981E+00 0.176E-04 -.105E-03 -.749E-02 -.451E+02 -.638E+02 -.256E+04 0.452E+02 0.637E+02 0.256E+04 -.209E-01 0.561E-01 0.394E+00 0.514E-04 0.783E-04 -.736E-02 -.127E+01 -.333E+02 -.262E+04 0.132E+01 0.333E+02 0.262E+04 -.510E-01 0.380E-02 0.956E+00 0.603E-04 -.124E-03 -.746E-02 -.127E+02 -.231E+02 -.262E+04 0.127E+02 0.231E+02 0.262E+04 0.210E-01 -.354E-03 0.974E+00 -.112E-03 0.134E-03 -.741E-02 -.543E+02 0.821E+02 -.280E+03 0.586E+02 -.883E+02 0.279E+03 -.450E+01 0.645E+01 0.129E+01 0.306E-04 -.291E-04 0.601E-03 -.487E+02 -.717E+02 -.266E+03 0.524E+02 0.775E+02 0.263E+03 -.378E+01 -.607E+01 0.295E+01 0.264E-04 0.302E-04 0.572E-03 -.398E+02 0.425E+01 -.313E+03 0.466E+02 -.449E+01 0.314E+03 -.714E+01 0.155E+00 -.123E+01 0.104E-03 -.126E-05 0.611E-03 0.428E+02 -.849E+02 -.320E+03 -.455E+02 0.926E+02 0.321E+03 0.260E+01 -.772E+01 -.926E+00 -.380E-04 0.113E-03 0.612E-03 -.869E+00 0.312E+02 -.173E+04 -.335E+02 -.295E+02 0.175E+04 0.346E+02 -.177E+01 -.187E+02 0.120E-03 0.304E-04 0.377E-02 0.144E+03 0.528E+02 -.187E+04 -.167E+03 -.887E+02 0.187E+04 0.230E+02 0.359E+02 0.176E+00 -.386E-04 -.349E-04 0.389E-02 -.314E+03 0.287E+02 -.143E+04 0.363E+03 -.285E+02 0.142E+04 -.489E+02 -.313E+00 0.883E+01 0.526E-04 0.116E-04 0.408E-02 0.148E+03 -.251E+03 -.144E+04 -.172E+03 0.296E+03 0.144E+04 0.240E+02 -.438E+02 -.719E+01 -.110E-05 0.654E-04 0.416E-02 0.938E+02 0.211E+03 -.148E+04 -.971E+02 -.217E+03 0.148E+04 0.382E+01 0.598E+01 -.184E+01 0.625E-04 0.118E-04 0.413E-02 ----------------------------------------------------------------------------------------------- -.238E+02 0.109E+02 0.187E+02 0.156E-12 0.171E-12 0.168E-10 0.238E+02 -.109E+02 -.178E+02 0.312E-03 0.188E-03 -.941E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06435 6.39276 29.03840 0.000452 0.000733 0.050190 9.67968 8.79110 29.03709 -0.000242 -0.000252 0.049376 8.29475 6.39301 29.03680 0.001207 0.002599 0.045681 6.90763 8.79341 29.03173 -0.000967 0.001316 0.042219 12.45099 3.99097 29.04501 0.007657 0.001277 0.067543 11.06421 1.59163 29.03596 0.008499 0.005873 0.048841 9.68001 3.99052 29.03393 0.001847 -0.003183 0.044489 2.75027 1.59212 29.04602 0.002953 0.004913 0.060770 15.22185 8.79480 29.03263 0.001072 -0.008697 0.049024 13.83570 6.39285 29.04029 0.001654 -0.006438 0.066319 12.45098 8.79223 29.03426 0.002268 0.001165 0.050537 5.52160 6.39314 29.03686 -0.001288 -0.004161 0.060166 8.29543 1.58975 29.03507 -0.006015 0.005005 0.047179 6.90833 3.99050 29.03741 -0.005585 0.002313 0.058948 5.52191 1.58979 29.04323 -0.004479 0.002428 0.061126 4.13489 3.99071 29.04271 -0.001956 0.002304 0.064628 12.45122 7.18863 2.28904 0.010858 0.005978 -0.115852 11.06833 4.79159 2.28866 0.005098 -0.010640 -0.116374 9.68095 7.19052 2.29286 0.003391 0.003115 -0.120980 13.84313 4.78699 2.30647 -0.024867 0.018086 -0.139028 11.06398 9.59064 2.28957 0.009266 0.004664 -0.115205 4.13619 2.39623 2.30827 0.003528 -0.029643 -0.136878 8.29765 9.59302 2.28692 -0.005984 0.004625 -0.115247 12.46464 2.39682 2.30240 -0.019228 -0.008206 -0.121542 8.29572 4.79144 2.28192 -0.006497 -0.012471 -0.114436 6.91004 7.19269 2.28244 -0.007693 0.000359 -0.108322 5.51834 4.78857 2.29361 0.033475 0.014866 -0.142581 15.22306 7.18549 2.28599 0.001158 0.022764 -0.126846 9.68379 2.38926 2.28788 0.000207 0.021505 -0.109186 13.83861 9.59390 2.28666 -0.011184 -0.009199 -0.115785 6.90148 2.39270 2.28950 0.017523 -0.001600 -0.125894 16.61120 9.59641 2.28261 0.015646 -0.006026 -0.118291 5.51096 3.19068 4.55221 0.011111 0.002357 0.074260 4.13874 5.58609 4.55292 0.005287 0.015314 0.098678 2.76729 3.19663 4.58380 -0.018452 -0.005937 0.088169 12.45119 5.58754 4.54514 -0.006730 0.008032 0.062911 6.91194 0.79001 4.53793 0.004758 0.001634 0.042745 11.07036 7.98881 4.53958 0.002737 0.005048 0.047688 4.13663 0.78413 4.54596 -0.005772 -0.009881 0.057882 13.84243 7.99223 4.53187 -0.001292 0.006234 0.039380 9.68284 5.58346 4.53911 -0.009485 0.002011 0.060839 8.29967 3.18146 4.52585 0.008071 -0.003369 0.005082 6.91393 5.59453 4.52631 0.007237 0.018323 0.030802 11.07297 3.18460 4.53859 -0.003668 0.005494 0.050698 8.29413 7.99163 4.53606 -0.003619 -0.005251 0.056413 1.36726 0.79251 4.53846 -0.001612 -0.000099 0.044447 5.52106 7.99762 4.52382 0.003713 0.003230 0.037990 9.68379 0.78937 4.54255 -0.000203 0.003065 0.041790 6.92389 3.98227 6.77117 -0.020916 -0.006237 0.005233 5.52755 1.56597 6.83473 0.002589 -0.010435 0.001544 4.12413 3.98579 6.90105 -0.015645 0.011104 0.001750 8.29843 1.58097 6.84659 -0.000589 -0.012294 0.011742 5.53515 6.40874 6.81094 -0.016236 0.009626 0.006032 15.22591 8.79003 6.83667 -0.003383 0.002533 0.005106 13.82639 6.40387 6.83019 0.003749 0.003226 0.003852 12.45433 8.78477 6.83802 -0.001564 0.010904 0.003569 2.74503 1.56643 6.84631 -0.008512 -0.003203 0.005027 12.43227 3.98620 6.84519 -0.016872 0.004099 0.005130 11.06568 1.58242 6.84271 -0.003290 0.009035 0.005162 9.68423 3.98385 6.83904 0.026490 0.009253 0.010900 9.68208 8.77977 6.84019 -0.006910 -0.004147 0.001563 8.30200 6.38693 6.84432 0.009366 0.022022 0.010150 6.91185 8.78551 6.83348 -0.002048 -0.002422 0.002025 11.06395 6.38649 6.84197 -0.012597 0.000212 -0.000337 7.51319 3.44458 9.38215 -0.174772 0.244624 -0.081345 7.44398 4.99972 9.16551 -0.117881 -0.225135 0.059630 5.25073 4.25992 9.34524 -0.340787 -0.078430 -0.124767 3.97176 5.18104 9.28583 -0.074019 -0.029550 -0.013483 6.94161 4.23292 9.55093 0.257427 -0.068329 -0.156536 4.25694 4.25010 9.17508 0.303642 -0.027245 0.040222 8.63142 4.40067 11.78319 0.177507 -0.180059 0.194709 6.54501 5.62955 12.23205 -0.440494 0.430944 0.090350 7.20539 4.36437 12.04136 0.451893 -0.181675 0.148409 ----------------------------------------------------------------------------------- total drift: 0.000088 0.000184 -0.009597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5194736638 eV energy without entropy= -455.5202965209 energy(sigma->0) = -455.51974795 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.201 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.213 7.201 7.790 4 0.374 0.212 7.203 7.790 5 0.375 0.213 7.201 7.789 6 0.375 0.212 7.204 7.791 7 0.375 0.213 7.202 7.789 8 0.375 0.213 7.201 7.790 9 0.374 0.212 7.204 7.791 10 0.374 0.213 7.202 7.789 11 0.374 0.212 7.203 7.789 12 0.374 0.212 7.202 7.789 13 0.374 0.212 7.204 7.791 14 0.375 0.212 7.202 7.789 15 0.374 0.213 7.202 7.789 16 0.375 0.212 7.202 7.789 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.196 7.836 20 0.365 0.273 7.197 7.836 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.201 7.837 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.272 7.200 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.201 7.837 32 0.365 0.273 7.196 7.833 33 0.367 0.276 7.197 7.840 34 0.366 0.274 7.199 7.838 35 0.366 0.275 7.193 7.835 36 0.366 0.274 7.199 7.838 37 0.365 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.200 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.197 7.840 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.366 0.274 7.198 7.838 47 0.367 0.274 7.199 7.840 48 0.366 0.274 7.200 7.839 49 0.375 0.226 7.214 7.815 50 0.374 0.213 7.211 7.798 51 0.354 0.233 7.174 7.761 52 0.376 0.216 7.206 7.797 53 0.376 0.216 7.214 7.807 54 0.376 0.216 7.201 7.793 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.203 7.797 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.206 7.801 63 0.376 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.146 0.611 0.343 2.100 66 1.136 0.615 0.338 2.089 67 1.128 0.682 0.330 2.139 68 1.167 0.623 0.348 2.138 69 0.147 0.641 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.155 0.625 0.000 0.780 73 0.521 0.699 0.113 1.333 -------------------------------------------------- tot 29.39 21.39 462.30 513.07 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): 6053.100 User time (sec): 4993.326 System time (sec): 1059.774 Elapsed time (sec): 6055.627 Maximum memory used (kb): 218172. Average memory used (kb): N/A Minor page faults: 258853 Major page faults: 0 Voluntary context switches: 3253