vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.25 20:35:11 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Optical_PFA2PTFE6_geofrom1012 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 NBANDS = 606 ICHARG = 11 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.72 0.73 0.32 NEDOS = 3000 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 POTCAR: PAW_PBE F 08Apr2002 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 POTCAR: PAW_PBE O 08Apr2002 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 H 15Jun2001 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06 0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06 1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06 1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.46 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06 0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06 1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06 1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06 0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06 1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06 1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06 0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06 1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 2 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: Optical_PFA2PTFE6_geofrom1012 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 0.375 0.563 0.853- 20 1.36 19 1.37 2 1.58 5 1.69 2 0.246 0.665 0.912- 57 1.09 21 1.36 55 1.44 1 1.58 3 0.311 0.704 0.171- 23 1.35 24 1.36 55 1.36 22 1.37 4 0.271 0.454 0.584- 26 1.36 25 1.37 5 1.56 8 1.58 5 0.391 0.447 0.707- 27 1.36 56 1.41 4 1.56 1 1.69 6 0.491 0.189 0.705- 28 1.35 30 1.35 29 1.35 56 1.39 7 0.095 0.287 0.757- 31 1.35 32 1.37 10 1.58 8 1.59 8 0.139 0.339 0.594- 34 1.35 33 1.36 4 1.58 7 1.59 9 0.878 0.399 0.943- 36 1.36 35 1.37 12 1.60 10 1.64 10 0.932 0.277 0.820- 38 1.34 37 1.37 7 1.58 9 1.64 11 0.818 0.684 0.816- 39 1.36 40 1.36 12 1.57 14 1.58 12 0.784 0.546 0.916- 42 1.35 41 1.37 11 1.57 9 1.60 13 0.721 0.726 0.529- 44 1.35 43 1.36 16 1.55 14 1.57 14 0.823 0.648 0.645- 46 1.36 45 1.36 13 1.57 11 1.58 15 0.924 0.906 0.407- 48 1.36 47 1.37 18 1.54 16 1.55 16 0.770 0.882 0.479- 50 1.36 49 1.37 13 1.55 15 1.55 17 0.835 0.088 0.189- 58 1.09 52 1.36 51 1.37 18 1.53 18 0.933 0.054 0.322- 54 1.37 53 1.38 17 1.53 15 1.54 19 0.409 0.478 0.974- 1 1.37 20 0.479 0.669 0.828- 1 1.36 21 0.213 0.766 0.805- 2 1.36 22 0.208 0.596 0.200- 3 1.37 23 0.287 0.818 0.264- 3 1.35 24 0.447 0.648 0.203- 3 1.36 25 0.336 0.425 0.451- 4 1.37 26 0.222 0.596 0.576- 4 1.36 27 0.516 0.490 0.636- 5 1.36 28 0.560 0.222 0.577- 6 1.35 29 0.406 0.069 0.680- 6 1.35 30 0.591 0.149 0.809- 6 1.35 31 0.152 0.150 0.775- 7 1.35 32 0.165 0.383 0.853- 7 1.37 33 0.186 0.216 0.522- 8 1.36 34 0.025 0.399 0.519- 8 1.35 35 0.774 0.321 0.021- 9 1.37 36 0.989 0.430 0.039- 9 1.36 37 0.932 0.149 0.901- 10 1.37 38 0.835 0.257 0.710- 10 1.34 39 0.717 0.791 0.846- 11 1.36 40 0.951 0.739 0.861- 11 1.36 41 0.768 0.604 0.055- 12 1.37 42 0.653 0.488 0.872- 12 1.35 43 0.715 0.635 0.410- 13 1.36 44 0.581 0.746 0.580- 13 1.35 45 0.795 0.501 0.632- 14 1.36 46 0.965 0.670 0.600- 14 1.36 47 0.030 0.916 0.515- 15 1.37 48 0.958 0.791 0.316- 15 1.36 49 0.760 0.973 0.600- 16 1.37 50 0.665 0.923 0.378- 16 1.36 51 0.813 0.964 0.105- 17 1.37 52 0.701 0.147 0.226- 17 1.36 53 0.075 0.065 0.270- 18 1.38 54 0.910 0.165 0.423- 18 1.37 55 0.303 0.755 0.029- 3 1.36 2 1.44 56 0.407 0.303 0.764- 6 1.39 5 1.41 57 0.147 0.606 0.951- 2 1.09 58 0.896 0.170 0.126- 17 1.09 LATTYP: Found a simple cubic cell. ALAT = 9.0396103300 Lattice vectors: A1 = ( 9.0396103300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.0396103300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 9.0396103300) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 738.6677 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 position of ions in fractional coordinates (direct lattice) 0.375067750 0.563257070 0.853110120 0.245526780 0.664590140 0.911926760 0.310764760 0.703562720 0.171132510 0.270966650 0.454159030 0.584078990 0.391120200 0.447262370 0.707050850 0.491346670 0.188795140 0.705216510 0.095193420 0.287488700 0.757123540 0.139213390 0.338977300 0.594361770 0.877719560 0.398737750 0.942697620 0.931952980 0.276589250 0.819836190 0.818071090 0.684075180 0.816297060 0.783824760 0.545896710 0.916090850 0.720790090 0.726448340 0.529390550 0.823423570 0.647843470 0.645250920 0.924401230 0.906458900 0.407206540 0.769942510 0.882482450 0.478607280 0.834701100 0.088146380 0.188924570 0.933020620 0.054285860 0.322364990 0.409416320 0.477973990 0.974024130 0.479091860 0.668934280 0.828323820 0.213370380 0.765945220 0.805457520 0.208358120 0.596210500 0.199521250 0.286945820 0.817763540 0.263671900 0.446909780 0.648322190 0.202916150 0.336252040 0.424575820 0.451007640 0.221976960 0.595876850 0.575842740 0.516347110 0.489768310 0.636147500 0.559919210 0.222219870 0.577383890 0.406169350 0.068702110 0.679546840 0.591355440 0.148812780 0.808757360 0.152394350 0.150459170 0.774586110 0.164717910 0.382683790 0.853238140 0.185640990 0.216147930 0.521550260 0.025352080 0.399124160 0.518619770 0.774098880 0.321270990 0.021439780 0.989198750 0.430039720 0.039254730 0.932428940 0.148649390 0.900941320 0.835017720 0.256881360 0.709832360 0.716641430 0.790515540 0.845584410 0.950824270 0.738569720 0.860786350 0.767892350 0.603562180 0.055300330 0.653336670 0.487585360 0.871753580 0.715131510 0.634816240 0.409602410 0.581182860 0.745853170 0.579760660 0.794795740 0.500806090 0.632271530 0.965077140 0.669972360 0.600328120 0.029789510 0.916365670 0.515350380 0.958343950 0.791428820 0.316150940 0.759966210 0.972592480 0.599959430 0.664682310 0.923113240 0.378346590 0.813150750 0.963896890 0.104874390 0.700708630 0.146767770 0.225848260 0.075409440 0.065418120 0.269879730 0.909993950 0.164965190 0.422782530 0.303100010 0.754780590 0.029346310 0.407266040 0.302820840 0.763721380 0.147058550 0.606097840 0.951240010 0.896258290 0.169630650 0.125754940 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.036874746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.036874746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.036874746 0.000000000 0.000000000 0.333333333 Length of vectors 0.036874746 0.036874746 0.036874746 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.333333 2.000000 0.333333 0.000000 0.333333 2.000000 -0.333333 0.333333 0.000000 2.000000 -0.333333 0.000000 0.333333 2.000000 0.000000 -0.333333 0.333333 2.000000 0.333333 0.333333 0.333333 2.000000 -0.333333 0.333333 0.333333 2.000000 -0.333333 -0.333333 0.333333 2.000000 0.333333 -0.333333 0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.036875 0.000000 0.000000 2.000000 0.000000 0.036875 0.000000 2.000000 0.000000 0.000000 0.036875 2.000000 0.036875 0.036875 0.000000 2.000000 0.000000 0.036875 0.036875 2.000000 0.036875 0.000000 0.036875 2.000000 -0.036875 0.036875 0.000000 2.000000 -0.036875 0.000000 0.036875 2.000000 0.000000 -0.036875 0.036875 2.000000 0.036875 0.036875 0.036875 2.000000 -0.036875 0.036875 0.036875 2.000000 -0.036875 -0.036875 0.036875 2.000000 0.036875 -0.036875 0.036875 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 606 number of dos NEDOS = 3000 number of ions NIONS = 58 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 216000 max r-space proj IRMAX = 4255 max aug-charges IRDMAX= 3993 dimension x,y,z NGX = 60 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120 support grid NGXF= 120 NGYF= 120 NGZF= 120 ions per type = 18 36 2 2 NGX,Y,Z is equivalent to a cutoff of 11.03, 11.03, 11.03 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.07, 22.07, 22.07 a.u. SYSTEM = Optical_PFA2PTFE6_geofrom1012 POSCAR = Optical_PFA2PTFE6_geofrom1012 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 11 charge: 1-file 2-atom 10-const ISPIN = 1 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. 14.74 14.74 14.74*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00025 -0.00025 -0.00025 -0.00025 Ionic relaxation EDIFFG = 0.1E-03 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 = 0 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 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 = 0.13E+47 mass= -0.187E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 19.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.72 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 338.0000 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 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 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 = 0.41E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.74 85.94 Fermi-wavevector in a.u.,A,eV,Ry = 1.261529 2.383945 21.653077 1.591456 Thomas-Fermi vector in A = 2.394984 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 = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential remain constant during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation no mixing using additional bands 437 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections WARNING: stress and forces are not correct (second derivative of E(xc) not defined) use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.03687475 0.00000000 0.00000000 0.074 0.00000000 0.03687475 0.00000000 0.074 0.00000000 0.00000000 0.03687475 0.074 0.03687475 0.03687475 0.00000000 0.074 0.00000000 0.03687475 0.03687475 0.074 0.03687475 0.00000000 0.03687475 0.074 -0.03687475 0.03687475 0.00000000 0.074 -0.03687475 0.00000000 0.03687475 0.074 0.00000000 -0.03687475 0.03687475 0.074 0.03687475 0.03687475 0.03687475 0.074 -0.03687475 0.03687475 0.03687475 0.074 -0.03687475 -0.03687475 0.03687475 0.074 0.03687475 -0.03687475 0.03687475 0.074 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.074 0.00000000 0.33333333 0.00000000 0.074 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.33333333 0.00000000 0.074 0.00000000 0.33333333 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.074 -0.33333333 0.33333333 0.00000000 0.074 -0.33333333 0.00000000 0.33333333 0.074 0.00000000 -0.33333333 0.33333333 0.074 0.33333333 0.33333333 0.33333333 0.074 -0.33333333 0.33333333 0.33333333 0.074 -0.33333333 -0.33333333 0.33333333 0.074 0.33333333 -0.33333333 0.33333333 0.074 position of ions in fractional coordinates (direct lattice) 0.37506775 0.56325707 0.85311012 0.24552678 0.66459014 0.91192676 0.31076476 0.70356272 0.17113251 0.27096665 0.45415903 0.58407899 0.39112020 0.44726237 0.70705085 0.49134667 0.18879514 0.70521651 0.09519342 0.28748870 0.75712354 0.13921339 0.33897730 0.59436177 0.87771956 0.39873775 0.94269762 0.93195298 0.27658925 0.81983619 0.81807109 0.68407518 0.81629706 0.78382476 0.54589671 0.91609085 0.72079009 0.72644834 0.52939055 0.82342357 0.64784347 0.64525092 0.92440123 0.90645890 0.40720654 0.76994251 0.88248245 0.47860728 0.83470110 0.08814638 0.18892457 0.93302062 0.05428586 0.32236499 0.40941632 0.47797399 0.97402413 0.47909186 0.66893428 0.82832382 0.21337038 0.76594522 0.80545752 0.20835812 0.59621050 0.19952125 0.28694582 0.81776354 0.26367190 0.44690978 0.64832219 0.20291615 0.33625204 0.42457582 0.45100764 0.22197696 0.59587685 0.57584274 0.51634711 0.48976831 0.63614750 0.55991921 0.22221987 0.57738389 0.40616935 0.06870211 0.67954684 0.59135544 0.14881278 0.80875736 0.15239435 0.15045917 0.77458611 0.16471791 0.38268379 0.85323814 0.18564099 0.21614793 0.52155026 0.02535208 0.39912416 0.51861977 0.77409888 0.32127099 0.02143978 0.98919875 0.43003972 0.03925473 0.93242894 0.14864939 0.90094132 0.83501772 0.25688136 0.70983236 0.71664143 0.79051554 0.84558441 0.95082427 0.73856972 0.86078635 0.76789235 0.60356218 0.05530033 0.65333667 0.48758536 0.87175358 0.71513151 0.63481624 0.40960241 0.58118286 0.74585317 0.57976066 0.79479574 0.50080609 0.63227153 0.96507714 0.66997236 0.60032812 0.02978951 0.91636567 0.51535038 0.95834395 0.79142882 0.31615094 0.75996621 0.97259248 0.59995943 0.66468231 0.92311324 0.37834659 0.81315075 0.96389689 0.10487439 0.70070863 0.14676777 0.22584826 0.07540944 0.06541812 0.26987973 0.90999395 0.16496519 0.42278253 0.30310001 0.75478059 0.02934631 0.40726604 0.30282084 0.76372138 0.14705855 0.60609784 0.95124001 0.89625829 0.16963065 0.12575494 position of ions in cartesian coordinates (Angst): 3.39046631 5.09162443 7.71178305 2.21946642 6.00763589 8.24346256 2.80919233 6.35993283 1.54697121 2.44943293 4.10542066 5.27984647 3.53557420 4.04307754 6.39146417 4.44158243 1.70663450 6.37488245 0.86051142 2.59878582 6.84410177 1.25843480 3.06422270 5.37279880 7.93424280 3.60443388 8.52161914 8.42449179 2.50025904 7.41099969 7.39504388 6.18377306 7.37900734 7.08547040 4.93469354 8.28110431 6.51566154 6.56680992 4.78548428 7.44342821 5.85625252 5.83281688 8.35622691 8.19403524 3.68098845 6.95998027 7.97729747 4.32642331 7.54537269 0.79680893 1.70780449 8.43414283 0.49072302 2.91405389 3.70096400 4.32069862 8.80479859 4.33080373 6.04690523 7.48772456 1.92878509 6.92384632 7.28102212 1.88347621 5.38951059 1.80359435 2.59387840 7.39226374 2.38349123 4.03989026 5.86057997 1.83428293 3.03958741 3.83799997 4.07693332 2.00658522 5.38649453 5.20539398 4.66757667 4.42731467 5.75052551 5.06145147 2.00878103 5.21932538 3.67161265 0.62104030 6.14283863 5.34562274 1.34520954 7.31085139 1.37758554 1.36009227 7.00195660 1.48898572 3.45931234 7.71294030 1.67812221 1.95389306 4.71461112 0.22917292 3.60792688 4.68812063 6.99755223 2.90416456 0.19380726 8.94197124 3.88739150 0.35484746 8.42879428 1.34373256 8.14415846 7.54823481 2.32210740 6.41660793 6.47815927 7.14595244 7.64375357 8.59508089 6.67638247 7.78117318 6.94144762 5.45596692 0.49989343 5.90590891 4.40758166 7.88031267 6.46451019 5.73849144 3.70264618 5.25366658 6.74222202 5.24081045 7.18464378 4.52709190 5.71548825 8.72392128 6.05628907 5.42673227 0.26928556 8.28358858 4.65856662 8.66305587 7.15420814 2.85788130 6.86979840 8.79185703 5.42339946 6.00846908 8.34458398 3.42010574 7.35056592 8.71325228 0.94802362 6.33413297 1.32672345 2.04158026 0.68167195 0.59135431 2.43960760 8.22599071 1.49122104 3.82178933 2.73990598 6.82292242 0.26527921 3.68152630 2.73738239 6.90374368 1.32935199 5.47888830 8.59883902 8.10182570 1.53339498 1.13677565 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13397 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 13406 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 13406 k-point 4 : 0.0000 0.0000 0.3333 plane waves: 13406 k-point 5 : 0.3333 0.3333 0.0000 plane waves: 13449 k-point 6 : 0.0000 0.3333 0.3333 plane waves: 13449 k-point 7 : 0.3333 0.0000 0.3333 plane waves: 13449 k-point 8 : -0.3333 0.3333 0.0000 plane waves: 13449 k-point 9 : -0.3333 0.0000 0.3333 plane waves: 13449 k-point 10 : 0.0000-0.3333 0.3333 plane waves: 13449 k-point 11 : 0.3333 0.3333 0.3333 plane waves: 13409 k-point 12 : -0.3333 0.3333 0.3333 plane waves: 13409 k-point 13 : -0.3333-0.3333 0.3333 plane waves: 13409 k-point 14 : 0.3333-0.3333 0.3333 plane waves: 13409 maximum and minimum number of plane-waves per node : 13449 13397 maximum number of plane-waves: 13449 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 14 IXMIN= -15 IYMIN= -15 IZMIN= -15 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 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them NGZ is ok and might be reduce to 60 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 750348. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 19635. kBytes fftplans : 20519. kBytes grid : 50707. kBytes one-center: 178. kBytes wavefun : 629309. kBytes initial charge density was supplied: number of electron 338.0000018 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 4091 Maximum index for augmentation-charges 1229 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.196 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 16968 total energy-change (2. order) : 0.2014059E+04 (-0.1280873E+05) number of electron 338.0000018 magnetization augmentation part 338.0000018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15939.96060025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67500319 PAW double counting = 30889.66801585 -31088.48539787 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1625.25171953 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2014.05850948 eV energy without entropy = 2014.05850948 energy(sigma->0) = 2014.05850948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 19752 total energy-change (2. order) :-0.2240559E+04 (-0.2132783E+04) number of electron 338.0000018 magnetization augmentation part 338.0000018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15939.96060025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67500319 PAW double counting = 30889.66801585 -31088.48539787 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3865.81073193 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -226.50050292 eV energy without entropy = -226.50050292 energy(sigma->0) = -226.50050292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 19653 total energy-change (2. order) :-0.9309596E+02 (-0.9183212E+02) number of electron 338.0000018 magnetization augmentation part 338.0000018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15939.96060025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67500319 PAW double counting = 30889.66801585 -31088.48539787 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3958.90669601 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -319.59646700 eV energy without entropy = -319.59646700 energy(sigma->0) = -319.59646700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 19122 total energy-change (2. order) :-0.6462809E+00 (-0.6461775E+00) number of electron 338.0000018 magnetization augmentation part 338.0000018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15939.96060025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67500319 PAW double counting = 30889.66801585 -31088.48539787 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3959.55297689 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.24274788 eV energy without entropy = -320.24274788 energy(sigma->0) = -320.24274788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 19284 total energy-change (2. order) :-0.3938429E-02 (-0.3938383E-02) number of electron 338.0000018 magnetization augmentation part 338.0000018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15939.96060025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67500319 PAW double counting = 30889.66801585 -31088.48539787 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3959.55691531 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.24668630 eV energy without entropy = -320.24668630 energy(sigma->0) = -320.24668630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 18969 total energy-change (2. order) :-0.3327065E-04 (-0.3327041E-04) number of electron 338.0000018 magnetization augmentation part 338.0000018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15939.96060025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67500319 PAW double counting = 30889.66801585 -31088.48539787 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3959.55694858 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.24671958 eV energy without entropy = -320.24671958 energy(sigma->0) = -320.24671958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 14352 total energy-change (2. order) :-0.3351925E-06 (-0.3351011E-06) number of electron 338.0000018 magnetization augmentation part 338.0000018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15939.96060025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67500319 PAW double counting = 30889.66801585 -31088.48539787 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3959.55694892 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.24671991 eV energy without entropy = -320.24671991 energy(sigma->0) = -320.24671991 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4692 2 -57.6562 3 -60.4662 4 -58.7346 5 -58.6118 6 -60.8149 7 -59.1697 8 -59.0040 9 -59.2233 10 -59.2679 11 -59.0763 12 -59.0516 13 -58.8301 14 -58.9999 15 -58.6536 16 -58.7376 17 -57.5179 18 -58.2886 19 -81.3570 20 -81.3647 21 -81.0345 22 -81.4725 23 -81.3579 24 -81.1603 25 -81.5071 26 -81.7377 27 -81.6318 28 -81.6840 29 -81.4160 30 -81.4903 31 -81.9071 32 -82.3778 33 -81.7057 34 -81.8825 35 -81.8981 36 -82.1613 37 -81.9414 38 -82.0972 39 -81.7909 40 -81.9964 41 -81.7367 42 -81.8518 43 -81.6194 44 -81.6470 45 -81.9939 46 -81.9723 47 -81.4621 48 -81.6243 49 -81.6978 50 -81.6714 51 -80.9181 52 -80.8285 53 -81.3284 54 -81.4563 55 -77.2510 56 -77.6578 57 -38.2410 58 -37.9483 E-fermi : -2.3334 XC(G=0): -7.9792 alpha+bet : -5.8648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3963 2.00000 2 -28.2510 2.00000 3 -28.1216 2.00000 4 -27.9904 2.00000 5 -27.9552 2.00000 6 -27.7785 2.00000 7 -27.6650 2.00000 8 -27.5841 2.00000 9 -27.4743 2.00000 10 -27.3751 2.00000 11 -27.2823 2.00000 12 -27.1964 2.00000 13 -26.9984 2.00000 14 -26.9197 2.00000 15 -26.8040 2.00000 16 -26.5597 2.00000 17 -26.4200 2.00000 18 -26.3205 2.00000 19 -26.1591 2.00000 20 -26.1275 2.00000 21 -26.0419 2.00000 22 -26.0126 2.00000 23 -25.9320 2.00000 24 -25.9087 2.00000 25 -25.8554 2.00000 26 -25.8351 2.00000 27 -25.8146 2.00000 28 -25.6852 2.00000 29 -25.6045 2.00000 30 -25.5987 2.00000 31 -25.5633 2.00000 32 -25.5427 2.00000 33 -25.4932 2.00000 34 -25.4400 2.00000 35 -25.3678 2.00000 36 -24.8802 2.00000 37 -22.7552 2.00000 38 -22.3164 2.00000 39 -15.8130 2.00000 40 -15.6876 2.00000 41 -15.4991 2.00000 42 -15.2449 2.00000 43 -14.8470 2.00000 44 -14.4841 2.00000 45 -14.2403 2.00000 46 -13.8799 2.00000 47 -13.4357 2.00000 48 -12.9995 2.00000 49 -12.6620 2.00000 50 -12.5503 2.00000 51 -12.1723 2.00000 52 -11.7886 2.00000 53 -11.4835 2.00000 54 -11.3318 2.00000 55 -11.0951 2.00000 56 -11.0265 2.00000 57 -10.7891 2.00000 58 -10.6346 2.00000 59 -10.5055 2.00000 60 -10.4734 2.00000 61 -10.2851 2.00000 62 -10.2062 2.00000 63 -10.1596 2.00000 64 -10.0937 2.00000 65 -10.0668 2.00000 66 -9.8928 2.00000 67 -9.8720 2.00000 68 -9.7825 2.00000 69 -9.7604 2.00000 70 -9.7209 2.00000 71 -9.6328 2.00000 72 -9.6139 2.00000 73 -9.5289 2.00000 74 -9.5007 2.00000 75 -9.4496 2.00000 76 -9.3549 2.00000 77 -9.2892 2.00000 78 -9.2595 2.00000 79 -9.1854 2.00000 80 -9.0831 2.00000 81 -9.0311 2.00000 82 -8.9965 2.00000 83 -8.9143 2.00000 84 -8.8672 2.00000 85 -8.8380 2.00000 86 -8.7368 2.00000 87 -8.6481 2.00000 88 -8.4917 2.00000 89 -8.4291 2.00000 90 -8.2430 2.00000 91 -8.1025 2.00000 92 -7.9626 2.00000 93 -7.9528 2.00000 94 -7.2643 2.00000 95 -7.0886 2.00000 96 -6.9426 2.00000 97 -6.8461 2.00000 98 -6.7658 2.00000 99 -6.5855 2.00000 100 -6.5503 2.00000 101 -6.5012 2.00000 102 -6.4696 2.00000 103 -6.3943 2.00000 104 -6.3627 2.00000 105 -6.2925 2.00000 106 -6.2250 2.00000 107 -6.1843 2.00000 108 -6.1004 2.00000 109 -6.0703 2.00000 110 -6.0175 2.00000 111 -5.9523 2.00000 112 -5.8926 2.00000 113 -5.8621 2.00000 114 -5.7986 2.00000 115 -5.7908 2.00000 116 -5.7411 2.00000 117 -5.7246 2.00000 118 -5.6650 2.00000 119 -5.6363 2.00000 120 -5.6161 2.00000 121 -5.5543 2.00000 122 -5.5291 2.00000 123 -5.4768 2.00000 124 -5.4485 2.00000 125 -5.4366 2.00000 126 -5.3510 2.00000 127 -5.2947 2.00000 128 -5.2796 2.00000 129 -5.2167 2.00000 130 -5.2073 2.00000 131 -5.1886 2.00000 132 -5.1431 2.00000 133 -5.0958 2.00000 134 -5.0730 2.00000 135 -5.0270 2.00000 136 -5.0067 2.00000 137 -4.9668 2.00000 138 -4.9345 2.00000 139 -4.8707 2.00000 140 -4.8446 2.00000 141 -4.8278 2.00000 142 -4.8071 2.00000 143 -4.7826 2.00000 144 -4.7348 2.00000 145 -4.7067 2.00000 146 -4.7006 2.00000 147 -4.6711 2.00000 148 -4.6466 2.00000 149 -4.6002 2.00000 150 -4.5476 2.00000 151 -4.4174 2.00000 152 -4.4065 2.00000 153 -4.3478 2.00000 154 -4.3383 2.00000 155 -4.2988 2.00000 156 -4.2131 2.00000 157 -4.1908 2.00000 158 -4.1614 2.00000 159 -4.1213 2.00000 160 -4.0898 2.00000 161 -3.9526 2.00000 162 -3.8590 2.00000 163 -3.5349 2.00000 164 -3.4403 2.00000 165 -3.2771 2.00000 166 -3.0668 2.00000 167 -2.9123 2.00000 168 -2.6025 2.00000 169 -2.5848 2.00000 170 3.5430 0.00000 171 3.7141 0.00000 172 4.0247 0.00000 173 4.1067 0.00000 174 4.4856 0.00000 175 4.5684 0.00000 176 4.6540 0.00000 177 4.7020 0.00000 178 4.9399 0.00000 179 5.2003 0.00000 180 5.2918 0.00000 181 5.6268 0.00000 182 5.7095 0.00000 183 5.8661 0.00000 184 6.1652 0.00000 185 6.3419 0.00000 186 6.6031 0.00000 187 6.6756 0.00000 188 6.7560 0.00000 189 6.8772 0.00000 190 6.9520 0.00000 191 7.0878 0.00000 192 7.1911 0.00000 193 7.3325 0.00000 194 7.4207 0.00000 195 7.5155 0.00000 196 7.6746 0.00000 197 7.7692 0.00000 198 7.8666 0.00000 199 7.9241 0.00000 200 7.9790 0.00000 201 8.0181 0.00000 202 8.2355 0.00000 203 8.3083 0.00000 204 8.3815 0.00000 205 8.3873 0.00000 206 8.5328 0.00000 207 8.5954 0.00000 208 8.7378 0.00000 209 8.8317 0.00000 210 8.8597 0.00000 211 8.9275 0.00000 212 9.0204 0.00000 213 9.0654 0.00000 214 9.1413 0.00000 215 9.2310 0.00000 216 9.2797 0.00000 217 9.3498 0.00000 218 9.3776 0.00000 219 9.5229 0.00000 220 9.7162 0.00000 221 9.7717 0.00000 222 9.7964 0.00000 223 9.8815 0.00000 224 9.9908 0.00000 225 10.1075 0.00000 226 10.1388 0.00000 227 10.1752 0.00000 228 10.2514 0.00000 229 10.3585 0.00000 230 10.4308 0.00000 231 10.5396 0.00000 232 10.6189 0.00000 233 10.7498 0.00000 234 10.8397 0.00000 235 11.0013 0.00000 236 11.0458 0.00000 237 11.1048 0.00000 238 11.1753 0.00000 239 11.2293 0.00000 240 11.2490 0.00000 241 11.3392 0.00000 242 11.4485 0.00000 243 11.5031 0.00000 244 11.5802 0.00000 245 11.6437 0.00000 246 11.7547 0.00000 247 11.8285 0.00000 248 11.8988 0.00000 249 11.9767 0.00000 250 12.1709 0.00000 251 12.3295 0.00000 252 12.4086 0.00000 253 12.6196 0.00000 254 12.6441 0.00000 255 12.8505 0.00000 256 12.9839 0.00000 257 13.1647 0.00000 258 13.1738 0.00000 259 13.3616 0.00000 260 13.4248 0.00000 261 13.4822 0.00000 262 13.5246 0.00000 263 13.6256 0.00000 264 13.7374 0.00000 265 13.9028 0.00000 266 13.9645 0.00000 267 14.0260 0.00000 268 14.1327 0.00000 269 14.2619 0.00000 270 14.3615 0.00000 271 14.4700 0.00000 272 14.5427 0.00000 273 14.6103 0.00000 274 14.7404 0.00000 275 14.7621 0.00000 276 14.8189 0.00000 277 14.8670 0.00000 278 14.9825 0.00000 279 15.0442 0.00000 280 15.1535 0.00000 281 15.2755 0.00000 282 15.4775 0.00000 283 15.5180 0.00000 284 15.6525 0.00000 285 15.7223 0.00000 286 15.8577 0.00000 287 15.9002 0.00000 288 16.0038 0.00000 289 16.1638 0.00000 290 16.2567 0.00000 291 16.3774 0.00000 292 16.4773 0.00000 293 16.5192 0.00000 294 16.5812 0.00000 295 16.6553 0.00000 296 16.8079 0.00000 297 16.9532 0.00000 298 16.9673 0.00000 299 17.1241 0.00000 300 17.1915 0.00000 301 17.2578 0.00000 302 17.4201 0.00000 303 17.5255 0.00000 304 17.6514 0.00000 305 17.6915 0.00000 306 17.8698 0.00000 307 18.0511 0.00000 308 18.0932 0.00000 309 18.1687 0.00000 310 18.2104 0.00000 311 18.3111 0.00000 312 18.3535 0.00000 313 18.4670 0.00000 314 18.4876 0.00000 315 18.5674 0.00000 316 18.5975 0.00000 317 18.8152 0.00000 318 18.8533 0.00000 319 18.8896 0.00000 320 18.9725 0.00000 321 19.0811 0.00000 322 19.1341 0.00000 323 19.2301 0.00000 324 19.2413 0.00000 325 19.2798 0.00000 326 19.5091 0.00000 327 19.5576 0.00000 328 19.6232 0.00000 329 19.7359 0.00000 330 19.7820 0.00000 331 19.9111 0.00000 332 20.0169 0.00000 333 20.0562 0.00000 334 20.1439 0.00000 335 20.2693 0.00000 336 20.2817 0.00000 337 20.3883 0.00000 338 20.4107 0.00000 339 20.4354 0.00000 340 20.5604 0.00000 341 20.6411 0.00000 342 20.6741 0.00000 343 20.7492 0.00000 344 20.8130 0.00000 345 20.9238 0.00000 346 20.9345 0.00000 347 21.0059 0.00000 348 21.1097 0.00000 349 21.1746 0.00000 350 21.2463 0.00000 351 21.3485 0.00000 352 21.3966 0.00000 353 21.4749 0.00000 354 21.5879 0.00000 355 21.6325 0.00000 356 21.7206 0.00000 357 21.7988 0.00000 358 21.9364 0.00000 359 21.9909 0.00000 360 22.1142 0.00000 361 22.1369 0.00000 362 22.1965 0.00000 363 22.2539 0.00000 364 22.3290 0.00000 365 22.3747 0.00000 366 22.4626 0.00000 367 22.5223 0.00000 368 22.6703 0.00000 369 22.6951 0.00000 370 22.8374 0.00000 371 22.8619 0.00000 372 22.8789 0.00000 373 23.0756 0.00000 374 23.0978 0.00000 375 23.1603 0.00000 376 23.2696 0.00000 377 23.3748 0.00000 378 23.4177 0.00000 379 23.4796 0.00000 380 23.5530 0.00000 381 23.5991 0.00000 382 23.6813 0.00000 383 23.7907 0.00000 384 23.8842 0.00000 385 23.9126 0.00000 386 24.0182 0.00000 387 24.0701 0.00000 388 24.1432 0.00000 389 24.2449 0.00000 390 24.3509 0.00000 391 24.3859 0.00000 392 24.4482 0.00000 393 24.5359 0.00000 394 24.6651 0.00000 395 24.7209 0.00000 396 24.8190 0.00000 397 24.9235 0.00000 398 25.0107 0.00000 399 25.1441 0.00000 400 25.2624 0.00000 401 25.3154 0.00000 402 25.3947 0.00000 403 25.4333 0.00000 404 25.5276 0.00000 405 25.5682 0.00000 406 25.6048 0.00000 407 25.6828 0.00000 408 25.7230 0.00000 409 25.7815 0.00000 410 25.8490 0.00000 411 25.9453 0.00000 412 26.0214 0.00000 413 26.1454 0.00000 414 26.1676 0.00000 415 26.2380 0.00000 416 26.3132 0.00000 417 26.3885 0.00000 418 26.5123 0.00000 419 26.5952 0.00000 420 26.6386 0.00000 421 26.7769 0.00000 422 26.8448 0.00000 423 26.9384 0.00000 424 27.0461 0.00000 425 27.1018 0.00000 426 27.1728 0.00000 427 27.2169 0.00000 428 27.2815 0.00000 429 27.4487 0.00000 430 27.4551 0.00000 431 27.5293 0.00000 432 27.5918 0.00000 433 27.6847 0.00000 434 27.8190 0.00000 435 27.9122 0.00000 436 27.9568 0.00000 437 27.9750 0.00000 438 28.0599 0.00000 439 28.1062 0.00000 440 28.2547 0.00000 441 28.3411 0.00000 442 28.4013 0.00000 443 28.4819 0.00000 444 28.4895 0.00000 445 28.5893 0.00000 446 28.6219 0.00000 447 28.8146 0.00000 448 28.8703 0.00000 449 29.0016 0.00000 450 29.0111 0.00000 451 29.0392 0.00000 452 29.1927 0.00000 453 29.2851 0.00000 454 29.3341 0.00000 455 29.4216 0.00000 456 29.4794 0.00000 457 29.5453 0.00000 458 29.5971 0.00000 459 29.6382 0.00000 460 29.7400 0.00000 461 29.8754 0.00000 462 29.9309 0.00000 463 29.9712 0.00000 464 29.9818 0.00000 465 29.9931 0.00000 466 30.0843 0.00000 467 30.2262 0.00000 468 30.2629 0.00000 469 30.3287 0.00000 470 30.3798 0.00000 471 30.4651 0.00000 472 30.5078 0.00000 473 30.6672 0.00000 474 30.6744 0.00000 475 30.7678 0.00000 476 30.8584 0.00000 477 30.8825 0.00000 478 30.9171 0.00000 479 31.0087 0.00000 480 31.0885 0.00000 481 31.1561 0.00000 482 31.2061 0.00000 483 31.3264 0.00000 484 31.4118 0.00000 485 31.4289 0.00000 486 31.5486 0.00000 487 31.5933 0.00000 488 31.7001 0.00000 489 31.7271 0.00000 490 31.8079 0.00000 491 31.8630 0.00000 492 31.9268 0.00000 493 31.9733 0.00000 494 32.0090 0.00000 495 32.0809 0.00000 496 32.1872 0.00000 497 32.2743 0.00000 498 32.3358 0.00000 499 32.3590 0.00000 500 32.4499 0.00000 501 32.5428 0.00000 502 32.5756 0.00000 503 32.6305 0.00000 504 32.7325 0.00000 505 32.7985 0.00000 506 32.8690 0.00000 507 32.9278 0.00000 508 32.9545 0.00000 509 32.9791 0.00000 510 33.0923 0.00000 511 33.1352 0.00000 512 33.3110 0.00000 513 33.3746 0.00000 514 33.4131 0.00000 515 33.4296 0.00000 516 33.5180 0.00000 517 33.5722 0.00000 518 33.5937 0.00000 519 33.6140 0.00000 520 33.7460 0.00000 521 33.8194 0.00000 522 33.8568 0.00000 523 33.9265 0.00000 524 33.9641 0.00000 525 34.0165 0.00000 526 34.0374 0.00000 527 34.0787 0.00000 528 34.2120 0.00000 529 34.3027 0.00000 530 34.3426 0.00000 531 34.3956 0.00000 532 34.4614 0.00000 533 34.5134 0.00000 534 34.6371 0.00000 535 34.7178 0.00000 536 34.7503 0.00000 537 34.7973 0.00000 538 34.8972 0.00000 539 34.9673 0.00000 540 35.0200 0.00000 541 35.1037 0.00000 542 35.1367 0.00000 543 35.2517 0.00000 544 35.2660 0.00000 545 35.3076 0.00000 546 35.3804 0.00000 547 35.4275 0.00000 548 35.5216 0.00000 549 35.5534 0.00000 550 35.6570 0.00000 551 35.7998 0.00000 552 35.8042 0.00000 553 35.8966 0.00000 554 35.9903 0.00000 555 35.9968 0.00000 556 36.0402 0.00000 557 36.0885 0.00000 558 36.1502 0.00000 559 36.1779 0.00000 560 36.3514 0.00000 561 36.3747 0.00000 562 36.5217 0.00000 563 36.5427 0.00000 564 36.5848 0.00000 565 36.6069 0.00000 566 36.6700 0.00000 567 36.7316 0.00000 568 36.8483 0.00000 569 36.8710 0.00000 570 36.9490 0.00000 571 37.0334 0.00000 572 37.0759 0.00000 573 37.1553 0.00000 574 37.2284 0.00000 575 37.2521 0.00000 576 37.2921 0.00000 577 37.3248 0.00000 578 37.3395 0.00000 579 37.4930 0.00000 580 37.5269 0.00000 581 37.6026 0.00000 582 37.6856 0.00000 583 37.7091 0.00000 584 37.8152 0.00000 585 37.8753 0.00000 586 37.9552 0.00000 587 38.0087 0.00000 588 38.0364 0.00000 589 38.1146 0.00000 590 38.1886 0.00000 591 38.2214 0.00000 592 38.2876 0.00000 593 38.3661 0.00000 594 38.3826 0.00000 595 38.4459 0.00000 596 38.5459 0.00000 597 38.6244 0.00000 598 38.6557 0.00000 599 38.7365 0.00000 600 38.8281 0.00000 601 38.8480 0.00000 602 38.9470 0.00000 603 39.0472 0.00000 604 39.1583 0.00000 605 39.1944 0.00000 606 39.3319 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3768 2.00000 2 -28.2747 2.00000 3 -28.1246 2.00000 4 -27.9938 2.00000 5 -27.9535 2.00000 6 -27.7702 2.00000 7 -27.6603 2.00000 8 -27.5859 2.00000 9 -27.4760 2.00000 10 -27.3674 2.00000 11 -27.3216 2.00000 12 -27.1590 2.00000 13 -27.0034 2.00000 14 -26.9200 2.00000 15 -26.8038 2.00000 16 -26.5580 2.00000 17 -26.4179 2.00000 18 -26.3205 2.00000 19 -26.1647 2.00000 20 -26.1281 2.00000 21 -26.0498 2.00000 22 -26.0080 2.00000 23 -25.9266 2.00000 24 -25.9122 2.00000 25 -25.8550 2.00000 26 -25.8371 2.00000 27 -25.8074 2.00000 28 -25.6862 2.00000 29 -25.6056 2.00000 30 -25.5976 2.00000 31 -25.5631 2.00000 32 -25.5418 2.00000 33 -25.4979 2.00000 34 -25.4400 2.00000 35 -25.3682 2.00000 36 -24.8804 2.00000 37 -22.7556 2.00000 38 -22.3164 2.00000 39 -15.8066 2.00000 40 -15.6995 2.00000 41 -15.5022 2.00000 42 -15.2312 2.00000 43 -14.8477 2.00000 44 -14.4782 2.00000 45 -14.2591 2.00000 46 -13.8595 2.00000 47 -13.4377 2.00000 48 -13.0221 2.00000 49 -12.6477 2.00000 50 -12.5679 2.00000 51 -12.1450 2.00000 52 -11.7758 2.00000 53 -11.4580 2.00000 54 -11.3692 2.00000 55 -11.0871 2.00000 56 -11.0448 2.00000 57 -10.7772 2.00000 58 -10.6552 2.00000 59 -10.5072 2.00000 60 -10.4600 2.00000 61 -10.3535 2.00000 62 -10.2133 2.00000 63 -10.1457 2.00000 64 -10.0903 2.00000 65 -10.0461 2.00000 66 -9.9017 2.00000 67 -9.8683 2.00000 68 -9.7967 2.00000 69 -9.7314 2.00000 70 -9.7008 2.00000 71 -9.6247 2.00000 72 -9.6081 2.00000 73 -9.5352 2.00000 74 -9.4960 2.00000 75 -9.4449 2.00000 76 -9.3382 2.00000 77 -9.2866 2.00000 78 -9.2287 2.00000 79 -9.1966 2.00000 80 -9.1237 2.00000 81 -9.0447 2.00000 82 -8.9743 2.00000 83 -8.9229 2.00000 84 -8.8826 2.00000 85 -8.8404 2.00000 86 -8.7447 2.00000 87 -8.6111 2.00000 88 -8.5359 2.00000 89 -8.4269 2.00000 90 -8.2471 2.00000 91 -8.1000 2.00000 92 -7.9669 2.00000 93 -7.9418 2.00000 94 -7.2522 2.00000 95 -7.0873 2.00000 96 -6.9909 2.00000 97 -6.8118 2.00000 98 -6.7656 2.00000 99 -6.6104 2.00000 100 -6.5363 2.00000 101 -6.5017 2.00000 102 -6.4768 2.00000 103 -6.3884 2.00000 104 -6.3555 2.00000 105 -6.3286 2.00000 106 -6.2072 2.00000 107 -6.1197 2.00000 108 -6.0657 2.00000 109 -6.0605 2.00000 110 -6.0030 2.00000 111 -5.9657 2.00000 112 -5.9174 2.00000 113 -5.8728 2.00000 114 -5.8228 2.00000 115 -5.7646 2.00000 116 -5.7278 2.00000 117 -5.7027 2.00000 118 -5.6652 2.00000 119 -5.6332 2.00000 120 -5.6160 2.00000 121 -5.5655 2.00000 122 -5.5377 2.00000 123 -5.4818 2.00000 124 -5.4423 2.00000 125 -5.4215 2.00000 126 -5.3594 2.00000 127 -5.3183 2.00000 128 -5.2753 2.00000 129 -5.2472 2.00000 130 -5.2038 2.00000 131 -5.1780 2.00000 132 -5.1442 2.00000 133 -5.1165 2.00000 134 -5.0975 2.00000 135 -5.0792 2.00000 136 -4.9891 2.00000 137 -4.9676 2.00000 138 -4.9046 2.00000 139 -4.8656 2.00000 140 -4.8374 2.00000 141 -4.8261 2.00000 142 -4.8005 2.00000 143 -4.7765 2.00000 144 -4.7356 2.00000 145 -4.7126 2.00000 146 -4.6933 2.00000 147 -4.6496 2.00000 148 -4.6419 2.00000 149 -4.6152 2.00000 150 -4.5456 2.00000 151 -4.4685 2.00000 152 -4.4117 2.00000 153 -4.3476 2.00000 154 -4.3243 2.00000 155 -4.2920 2.00000 156 -4.2198 2.00000 157 -4.1770 2.00000 158 -4.1626 2.00000 159 -4.1135 2.00000 160 -4.0790 2.00000 161 -3.9583 2.00000 162 -3.8338 2.00000 163 -3.5541 2.00000 164 -3.4276 2.00000 165 -3.3030 2.00000 166 -3.0574 2.00000 167 -2.9180 2.00000 168 -2.6020 2.00000 169 -2.5889 2.00000 170 3.5804 0.00000 171 3.7237 0.00000 172 3.9346 0.00000 173 4.1033 0.00000 174 4.4286 0.00000 175 4.5776 0.00000 176 4.6343 0.00000 177 4.7446 0.00000 178 5.0126 0.00000 179 5.2039 0.00000 180 5.3170 0.00000 181 5.6292 0.00000 182 5.7906 0.00000 183 5.9626 0.00000 184 6.1384 0.00000 185 6.3381 0.00000 186 6.4353 0.00000 187 6.5758 0.00000 188 6.7423 0.00000 189 6.8807 0.00000 190 6.9874 0.00000 191 7.0894 0.00000 192 7.2236 0.00000 193 7.2743 0.00000 194 7.4083 0.00000 195 7.4784 0.00000 196 7.6247 0.00000 197 7.7442 0.00000 198 7.8857 0.00000 199 7.9913 0.00000 200 8.0669 0.00000 201 8.0949 0.00000 202 8.2266 0.00000 203 8.2869 0.00000 204 8.3735 0.00000 205 8.4803 0.00000 206 8.5365 0.00000 207 8.6645 0.00000 208 8.6923 0.00000 209 8.7573 0.00000 210 8.8641 0.00000 211 8.9637 0.00000 212 8.9976 0.00000 213 9.0894 0.00000 214 9.1327 0.00000 215 9.2041 0.00000 216 9.2797 0.00000 217 9.3187 0.00000 218 9.4602 0.00000 219 9.5270 0.00000 220 9.5966 0.00000 221 9.7795 0.00000 222 9.8202 0.00000 223 9.8985 0.00000 224 9.9734 0.00000 225 10.0820 0.00000 226 10.1266 0.00000 227 10.2041 0.00000 228 10.3114 0.00000 229 10.4137 0.00000 230 10.4917 0.00000 231 10.5189 0.00000 232 10.6558 0.00000 233 10.7330 0.00000 234 10.8143 0.00000 235 10.8788 0.00000 236 10.9490 0.00000 237 11.1148 0.00000 238 11.1579 0.00000 239 11.2198 0.00000 240 11.2500 0.00000 241 11.3603 0.00000 242 11.4443 0.00000 243 11.5495 0.00000 244 11.6013 0.00000 245 11.7148 0.00000 246 11.7715 0.00000 247 11.8252 0.00000 248 11.9644 0.00000 249 12.0377 0.00000 250 12.0637 0.00000 251 12.2381 0.00000 252 12.4384 0.00000 253 12.5064 0.00000 254 12.7266 0.00000 255 12.8177 0.00000 256 12.8579 0.00000 257 12.9996 0.00000 258 13.1208 0.00000 259 13.1436 0.00000 260 13.2569 0.00000 261 13.4864 0.00000 262 13.5851 0.00000 263 13.6219 0.00000 264 13.7144 0.00000 265 13.8702 0.00000 266 13.8982 0.00000 267 14.0559 0.00000 268 14.1767 0.00000 269 14.2476 0.00000 270 14.4150 0.00000 271 14.5143 0.00000 272 14.5393 0.00000 273 14.6961 0.00000 274 14.8200 0.00000 275 14.8813 0.00000 276 14.9223 0.00000 277 15.0263 0.00000 278 15.1446 0.00000 279 15.2322 0.00000 280 15.2598 0.00000 281 15.4336 0.00000 282 15.4701 0.00000 283 15.5428 0.00000 284 15.6596 0.00000 285 15.7616 0.00000 286 15.8528 0.00000 287 16.0020 0.00000 288 16.1061 0.00000 289 16.1441 0.00000 290 16.3576 0.00000 291 16.3896 0.00000 292 16.4752 0.00000 293 16.5702 0.00000 294 16.6743 0.00000 295 16.7456 0.00000 296 16.8050 0.00000 297 16.8893 0.00000 298 16.9697 0.00000 299 17.0839 0.00000 300 17.1530 0.00000 301 17.2954 0.00000 302 17.4014 0.00000 303 17.4421 0.00000 304 17.5764 0.00000 305 17.6327 0.00000 306 17.7493 0.00000 307 17.8629 0.00000 308 17.9348 0.00000 309 18.0546 0.00000 310 18.1242 0.00000 311 18.2367 0.00000 312 18.3460 0.00000 313 18.4041 0.00000 314 18.4792 0.00000 315 18.5773 0.00000 316 18.6310 0.00000 317 18.6810 0.00000 318 18.7838 0.00000 319 18.9039 0.00000 320 18.9433 0.00000 321 19.0289 0.00000 322 19.1092 0.00000 323 19.1734 0.00000 324 19.2403 0.00000 325 19.3225 0.00000 326 19.3694 0.00000 327 19.5708 0.00000 328 19.6086 0.00000 329 19.6731 0.00000 330 19.7256 0.00000 331 19.8687 0.00000 332 19.9006 0.00000 333 20.0059 0.00000 334 20.0995 0.00000 335 20.1502 0.00000 336 20.1955 0.00000 337 20.2759 0.00000 338 20.4214 0.00000 339 20.4639 0.00000 340 20.5530 0.00000 341 20.6136 0.00000 342 20.7057 0.00000 343 20.7655 0.00000 344 20.8099 0.00000 345 20.8845 0.00000 346 20.9764 0.00000 347 21.0294 0.00000 348 21.1522 0.00000 349 21.1901 0.00000 350 21.3229 0.00000 351 21.3628 0.00000 352 21.4987 0.00000 353 21.5314 0.00000 354 21.5956 0.00000 355 21.6394 0.00000 356 21.7043 0.00000 357 21.8353 0.00000 358 21.9142 0.00000 359 21.9925 0.00000 360 22.0683 0.00000 361 22.1582 0.00000 362 22.2269 0.00000 363 22.3481 0.00000 364 22.3765 0.00000 365 22.4598 0.00000 366 22.5863 0.00000 367 22.6173 0.00000 368 22.6921 0.00000 369 22.8165 0.00000 370 22.8607 0.00000 371 22.9770 0.00000 372 22.9957 0.00000 373 23.0779 0.00000 374 23.1223 0.00000 375 23.2359 0.00000 376 23.2928 0.00000 377 23.3594 0.00000 378 23.4695 0.00000 379 23.4844 0.00000 380 23.5659 0.00000 381 23.6313 0.00000 382 23.7829 0.00000 383 23.8359 0.00000 384 23.8617 0.00000 385 23.9366 0.00000 386 24.0108 0.00000 387 24.0914 0.00000 388 24.1636 0.00000 389 24.2681 0.00000 390 24.3560 0.00000 391 24.3817 0.00000 392 24.5502 0.00000 393 24.5905 0.00000 394 24.6425 0.00000 395 24.7126 0.00000 396 24.7577 0.00000 397 24.8851 0.00000 398 24.9482 0.00000 399 25.0676 0.00000 400 25.1715 0.00000 401 25.2073 0.00000 402 25.2648 0.00000 403 25.3532 0.00000 404 25.4352 0.00000 405 25.4875 0.00000 406 25.5511 0.00000 407 25.6743 0.00000 408 25.7175 0.00000 409 25.8956 0.00000 410 25.9589 0.00000 411 25.9847 0.00000 412 26.0439 0.00000 413 26.1969 0.00000 414 26.2341 0.00000 415 26.3093 0.00000 416 26.3600 0.00000 417 26.4670 0.00000 418 26.5706 0.00000 419 26.6509 0.00000 420 26.7299 0.00000 421 26.7840 0.00000 422 26.8913 0.00000 423 26.9706 0.00000 424 27.0577 0.00000 425 27.0947 0.00000 426 27.2067 0.00000 427 27.2987 0.00000 428 27.3415 0.00000 429 27.4349 0.00000 430 27.5093 0.00000 431 27.5665 0.00000 432 27.6289 0.00000 433 27.7455 0.00000 434 27.8462 0.00000 435 27.9127 0.00000 436 27.9484 0.00000 437 28.0339 0.00000 438 28.1206 0.00000 439 28.1720 0.00000 440 28.2240 0.00000 441 28.3379 0.00000 442 28.4379 0.00000 443 28.4683 0.00000 444 28.5725 0.00000 445 28.6288 0.00000 446 28.7156 0.00000 447 28.7951 0.00000 448 28.8303 0.00000 449 28.8626 0.00000 450 28.9372 0.00000 451 28.9738 0.00000 452 29.0589 0.00000 453 29.1467 0.00000 454 29.2751 0.00000 455 29.3596 0.00000 456 29.4716 0.00000 457 29.5159 0.00000 458 29.5457 0.00000 459 29.6100 0.00000 460 29.6852 0.00000 461 29.7470 0.00000 462 29.8337 0.00000 463 29.9420 0.00000 464 29.9707 0.00000 465 30.0058 0.00000 466 30.0834 0.00000 467 30.1612 0.00000 468 30.2390 0.00000 469 30.3024 0.00000 470 30.4042 0.00000 471 30.4841 0.00000 472 30.5599 0.00000 473 30.6436 0.00000 474 30.6913 0.00000 475 30.7260 0.00000 476 30.7812 0.00000 477 30.8377 0.00000 478 30.9220 0.00000 479 31.0060 0.00000 480 31.0351 0.00000 481 31.1079 0.00000 482 31.2584 0.00000 483 31.3030 0.00000 484 31.3906 0.00000 485 31.4184 0.00000 486 31.4787 0.00000 487 31.5279 0.00000 488 31.5865 0.00000 489 31.6175 0.00000 490 31.7027 0.00000 491 31.8183 0.00000 492 31.8760 0.00000 493 31.8950 0.00000 494 31.9591 0.00000 495 32.0718 0.00000 496 32.1440 0.00000 497 32.1921 0.00000 498 32.2605 0.00000 499 32.3172 0.00000 500 32.3738 0.00000 501 32.4613 0.00000 502 32.4968 0.00000 503 32.5986 0.00000 504 32.6674 0.00000 505 32.7443 0.00000 506 32.8207 0.00000 507 32.8470 0.00000 508 32.9565 0.00000 509 32.9883 0.00000 510 33.0521 0.00000 511 33.1433 0.00000 512 33.2132 0.00000 513 33.2441 0.00000 514 33.3399 0.00000 515 33.3701 0.00000 516 33.4455 0.00000 517 33.4882 0.00000 518 33.5775 0.00000 519 33.6408 0.00000 520 33.7140 0.00000 521 33.7690 0.00000 522 33.7921 0.00000 523 33.9182 0.00000 524 34.0108 0.00000 525 34.0760 0.00000 526 34.1302 0.00000 527 34.2175 0.00000 528 34.2696 0.00000 529 34.3066 0.00000 530 34.3705 0.00000 531 34.4454 0.00000 532 34.5095 0.00000 533 34.5665 0.00000 534 34.6840 0.00000 535 34.6965 0.00000 536 34.7618 0.00000 537 34.8450 0.00000 538 34.9555 0.00000 539 35.0074 0.00000 540 35.0555 0.00000 541 35.1660 0.00000 542 35.2246 0.00000 543 35.2699 0.00000 544 35.3543 0.00000 545 35.3813 0.00000 546 35.4352 0.00000 547 35.4816 0.00000 548 35.5689 0.00000 549 35.6182 0.00000 550 35.6889 0.00000 551 35.7387 0.00000 552 35.7634 0.00000 553 35.8642 0.00000 554 35.9664 0.00000 555 36.0383 0.00000 556 36.1135 0.00000 557 36.1705 0.00000 558 36.2049 0.00000 559 36.2684 0.00000 560 36.3214 0.00000 561 36.3590 0.00000 562 36.5328 0.00000 563 36.5678 0.00000 564 36.6141 0.00000 565 36.6473 0.00000 566 36.6971 0.00000 567 36.7638 0.00000 568 36.8219 0.00000 569 36.9317 0.00000 570 36.9641 0.00000 571 37.0654 0.00000 572 37.0965 0.00000 573 37.1719 0.00000 574 37.2662 0.00000 575 37.3132 0.00000 576 37.3320 0.00000 577 37.3867 0.00000 578 37.4666 0.00000 579 37.5026 0.00000 580 37.5860 0.00000 581 37.6480 0.00000 582 37.7465 0.00000 583 37.7918 0.00000 584 37.8738 0.00000 585 37.9133 0.00000 586 37.9249 0.00000 587 38.0563 0.00000 588 38.0697 0.00000 589 38.1358 0.00000 590 38.1965 0.00000 591 38.2543 0.00000 592 38.3397 0.00000 593 38.4090 0.00000 594 38.4750 0.00000 595 38.5280 0.00000 596 38.6028 0.00000 597 38.6922 0.00000 598 38.7577 0.00000 599 38.8121 0.00000 600 38.8503 0.00000 601 38.8714 0.00000 602 38.9794 0.00000 603 39.0824 0.00000 604 39.1240 0.00000 605 39.2544 0.00000 606 39.3805 0.00000 k-point 3 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -28.3941 2.00000 2 -28.2528 2.00000 3 -28.1238 2.00000 4 -27.9888 2.00000 5 -27.9546 2.00000 6 -27.7801 2.00000 7 -27.6622 2.00000 8 -27.5958 2.00000 9 -27.4623 2.00000 10 -27.3600 2.00000 11 -27.3032 2.00000 12 -27.1949 2.00000 13 -26.9934 2.00000 14 -26.9199 2.00000 15 -26.8052 2.00000 16 -26.5604 2.00000 17 -26.4205 2.00000 18 -26.3210 2.00000 19 -26.1588 2.00000 20 -26.1255 2.00000 21 -26.0419 2.00000 22 -26.0126 2.00000 23 -25.9316 2.00000 24 -25.9098 2.00000 25 -25.8557 2.00000 26 -25.8378 2.00000 27 -25.8133 2.00000 28 -25.6849 2.00000 29 -25.6052 2.00000 30 -25.5985 2.00000 31 -25.5636 2.00000 32 -25.5433 2.00000 33 -25.4932 2.00000 34 -25.4401 2.00000 35 -25.3681 2.00000 36 -24.8801 2.00000 37 -22.7554 2.00000 38 -22.3163 2.00000 39 -15.8057 2.00000 40 -15.6932 2.00000 41 -15.5106 2.00000 42 -15.2312 2.00000 43 -14.8661 2.00000 44 -14.4632 2.00000 45 -14.2302 2.00000 46 -13.8933 2.00000 47 -13.4559 2.00000 48 -12.9968 2.00000 49 -12.6365 2.00000 50 -12.5431 2.00000 51 -12.1721 2.00000 52 -11.7815 2.00000 53 -11.5222 2.00000 54 -11.3548 2.00000 55 -11.0769 2.00000 56 -10.9813 2.00000 57 -10.7906 2.00000 58 -10.6779 2.00000 59 -10.4964 2.00000 60 -10.4440 2.00000 61 -10.3131 2.00000 62 -10.2139 2.00000 63 -10.1665 2.00000 64 -10.0840 2.00000 65 -10.0724 2.00000 66 -9.8970 2.00000 67 -9.8313 2.00000 68 -9.8067 2.00000 69 -9.7505 2.00000 70 -9.7103 2.00000 71 -9.6342 2.00000 72 -9.6180 2.00000 73 -9.5367 2.00000 74 -9.4782 2.00000 75 -9.4632 2.00000 76 -9.3696 2.00000 77 -9.3223 2.00000 78 -9.2135 2.00000 79 -9.1867 2.00000 80 -9.1180 2.00000 81 -9.0023 2.00000 82 -8.9521 2.00000 83 -8.9155 2.00000 84 -8.8754 2.00000 85 -8.8445 2.00000 86 -8.7666 2.00000 87 -8.6485 2.00000 88 -8.4997 2.00000 89 -8.4246 2.00000 90 -8.2447 2.00000 91 -8.1002 2.00000 92 -7.9675 2.00000 93 -7.9456 2.00000 94 -7.2570 2.00000 95 -7.1198 2.00000 96 -6.9422 2.00000 97 -6.8517 2.00000 98 -6.7716 2.00000 99 -6.5626 2.00000 100 -6.5488 2.00000 101 -6.5371 2.00000 102 -6.4103 2.00000 103 -6.3886 2.00000 104 -6.3419 2.00000 105 -6.2902 2.00000 106 -6.2300 2.00000 107 -6.2066 2.00000 108 -6.1117 2.00000 109 -6.0582 2.00000 110 -6.0137 2.00000 111 -5.9501 2.00000 112 -5.9232 2.00000 113 -5.8715 2.00000 114 -5.8270 2.00000 115 -5.7685 2.00000 116 -5.7333 2.00000 117 -5.6807 2.00000 118 -5.6746 2.00000 119 -5.6340 2.00000 120 -5.6015 2.00000 121 -5.5574 2.00000 122 -5.5210 2.00000 123 -5.4983 2.00000 124 -5.4419 2.00000 125 -5.4203 2.00000 126 -5.3524 2.00000 127 -5.3331 2.00000 128 -5.2713 2.00000 129 -5.2285 2.00000 130 -5.2153 2.00000 131 -5.1875 2.00000 132 -5.1744 2.00000 133 -5.0807 2.00000 134 -5.0630 2.00000 135 -5.0441 2.00000 136 -4.9992 2.00000 137 -4.9539 2.00000 138 -4.9277 2.00000 139 -4.8795 2.00000 140 -4.8391 2.00000 141 -4.8274 2.00000 142 -4.8055 2.00000 143 -4.7785 2.00000 144 -4.7494 2.00000 145 -4.7278 2.00000 146 -4.6915 2.00000 147 -4.6684 2.00000 148 -4.6240 2.00000 149 -4.5741 2.00000 150 -4.5484 2.00000 151 -4.4551 2.00000 152 -4.3916 2.00000 153 -4.3533 2.00000 154 -4.3396 2.00000 155 -4.2953 2.00000 156 -4.2044 2.00000 157 -4.1874 2.00000 158 -4.1600 2.00000 159 -4.1200 2.00000 160 -4.0841 2.00000 161 -3.9594 2.00000 162 -3.8748 2.00000 163 -3.5351 2.00000 164 -3.4487 2.00000 165 -3.2352 2.00000 166 -3.0911 2.00000 167 -2.9151 2.00000 168 -2.6083 2.00000 169 -2.5792 2.00000 170 3.5421 0.00000 171 3.6957 0.00000 172 4.0477 0.00000 173 4.1393 0.00000 174 4.4286 0.00000 175 4.5087 0.00000 176 4.6475 0.00000 177 4.7354 0.00000 178 4.9253 0.00000 179 5.2577 0.00000 180 5.3780 0.00000 181 5.6159 0.00000 182 5.7335 0.00000 183 5.9234 0.00000 184 6.1373 0.00000 185 6.2763 0.00000 186 6.4596 0.00000 187 6.7244 0.00000 188 6.8183 0.00000 189 6.9018 0.00000 190 7.0002 0.00000 191 7.0784 0.00000 192 7.1557 0.00000 193 7.2782 0.00000 194 7.4022 0.00000 195 7.5076 0.00000 196 7.5805 0.00000 197 7.7302 0.00000 198 7.7879 0.00000 199 7.8726 0.00000 200 7.9975 0.00000 201 8.1228 0.00000 202 8.1829 0.00000 203 8.2787 0.00000 204 8.3523 0.00000 205 8.4357 0.00000 206 8.5501 0.00000 207 8.6429 0.00000 208 8.7447 0.00000 209 8.8205 0.00000 210 8.8998 0.00000 211 8.9664 0.00000 212 9.0448 0.00000 213 9.1335 0.00000 214 9.1678 0.00000 215 9.2384 0.00000 216 9.2626 0.00000 217 9.3912 0.00000 218 9.4234 0.00000 219 9.4763 0.00000 220 9.6697 0.00000 221 9.7439 0.00000 222 9.8058 0.00000 223 9.8825 0.00000 224 10.0020 0.00000 225 10.0344 0.00000 226 10.1163 0.00000 227 10.2207 0.00000 228 10.3296 0.00000 229 10.4357 0.00000 230 10.5239 0.00000 231 10.5859 0.00000 232 10.6630 0.00000 233 10.7635 0.00000 234 10.8584 0.00000 235 10.9185 0.00000 236 10.9733 0.00000 237 11.1479 0.00000 238 11.1850 0.00000 239 11.2670 0.00000 240 11.3342 0.00000 241 11.3991 0.00000 242 11.4522 0.00000 243 11.5413 0.00000 244 11.5951 0.00000 245 11.6482 0.00000 246 11.7045 0.00000 247 11.7413 0.00000 248 11.9290 0.00000 249 12.0433 0.00000 250 12.1633 0.00000 251 12.3342 0.00000 252 12.4071 0.00000 253 12.4364 0.00000 254 12.5901 0.00000 255 12.6492 0.00000 256 12.8423 0.00000 257 12.9505 0.00000 258 13.1711 0.00000 259 13.2423 0.00000 260 13.3820 0.00000 261 13.4361 0.00000 262 13.5202 0.00000 263 13.6007 0.00000 264 13.7073 0.00000 265 13.7745 0.00000 266 13.9064 0.00000 267 13.9948 0.00000 268 14.1731 0.00000 269 14.3235 0.00000 270 14.3532 0.00000 271 14.4533 0.00000 272 14.5059 0.00000 273 14.5821 0.00000 274 14.7050 0.00000 275 14.8005 0.00000 276 14.8816 0.00000 277 14.9665 0.00000 278 15.0684 0.00000 279 15.2099 0.00000 280 15.3226 0.00000 281 15.4135 0.00000 282 15.5476 0.00000 283 15.7058 0.00000 284 15.7870 0.00000 285 15.8352 0.00000 286 15.9229 0.00000 287 15.9743 0.00000 288 16.1104 0.00000 289 16.2727 0.00000 290 16.4086 0.00000 291 16.4666 0.00000 292 16.5259 0.00000 293 16.5902 0.00000 294 16.6656 0.00000 295 16.7498 0.00000 296 16.8602 0.00000 297 16.9725 0.00000 298 17.0893 0.00000 299 17.1261 0.00000 300 17.2059 0.00000 301 17.2770 0.00000 302 17.3431 0.00000 303 17.4035 0.00000 304 17.4631 0.00000 305 17.6367 0.00000 306 17.7219 0.00000 307 17.8539 0.00000 308 17.9047 0.00000 309 17.9595 0.00000 310 18.0446 0.00000 311 18.1435 0.00000 312 18.2354 0.00000 313 18.3438 0.00000 314 18.4038 0.00000 315 18.5112 0.00000 316 18.5778 0.00000 317 18.6760 0.00000 318 18.7753 0.00000 319 18.8523 0.00000 320 18.9464 0.00000 321 19.0276 0.00000 322 19.1399 0.00000 323 19.1812 0.00000 324 19.2330 0.00000 325 19.3002 0.00000 326 19.3679 0.00000 327 19.4958 0.00000 328 19.5775 0.00000 329 19.6629 0.00000 330 19.7102 0.00000 331 19.8219 0.00000 332 19.9313 0.00000 333 20.0472 0.00000 334 20.1388 0.00000 335 20.1989 0.00000 336 20.3086 0.00000 337 20.3535 0.00000 338 20.4791 0.00000 339 20.5381 0.00000 340 20.6483 0.00000 341 20.7084 0.00000 342 20.7647 0.00000 343 20.8011 0.00000 344 20.8981 0.00000 345 20.9596 0.00000 346 21.0110 0.00000 347 21.1412 0.00000 348 21.1976 0.00000 349 21.2596 0.00000 350 21.3735 0.00000 351 21.4528 0.00000 352 21.4901 0.00000 353 21.5149 0.00000 354 21.6087 0.00000 355 21.7033 0.00000 356 21.7427 0.00000 357 21.8993 0.00000 358 21.9759 0.00000 359 22.0022 0.00000 360 22.0843 0.00000 361 22.1305 0.00000 362 22.2244 0.00000 363 22.2669 0.00000 364 22.3344 0.00000 365 22.3893 0.00000 366 22.4299 0.00000 367 22.5830 0.00000 368 22.6487 0.00000 369 22.6762 0.00000 370 22.8228 0.00000 371 22.9417 0.00000 372 22.9602 0.00000 373 23.0117 0.00000 374 23.1163 0.00000 375 23.2211 0.00000 376 23.2598 0.00000 377 23.3460 0.00000 378 23.4340 0.00000 379 23.4826 0.00000 380 23.5693 0.00000 381 23.6505 0.00000 382 23.7547 0.00000 383 23.7820 0.00000 384 23.8703 0.00000 385 23.9689 0.00000 386 24.0132 0.00000 387 24.1046 0.00000 388 24.1971 0.00000 389 24.2616 0.00000 390 24.3418 0.00000 391 24.4333 0.00000 392 24.5560 0.00000 393 24.6202 0.00000 394 24.6546 0.00000 395 24.7361 0.00000 396 24.7786 0.00000 397 24.8493 0.00000 398 24.9368 0.00000 399 24.9682 0.00000 400 25.0722 0.00000 401 25.2106 0.00000 402 25.2850 0.00000 403 25.3099 0.00000 404 25.4259 0.00000 405 25.4523 0.00000 406 25.5257 0.00000 407 25.6619 0.00000 408 25.7268 0.00000 409 25.8187 0.00000 410 25.9372 0.00000 411 25.9935 0.00000 412 26.0975 0.00000 413 26.1300 0.00000 414 26.2182 0.00000 415 26.3517 0.00000 416 26.4140 0.00000 417 26.4471 0.00000 418 26.5692 0.00000 419 26.6748 0.00000 420 26.7657 0.00000 421 26.8081 0.00000 422 26.8579 0.00000 423 27.0003 0.00000 424 27.0565 0.00000 425 27.1458 0.00000 426 27.2012 0.00000 427 27.2892 0.00000 428 27.3700 0.00000 429 27.4332 0.00000 430 27.5396 0.00000 431 27.6053 0.00000 432 27.6578 0.00000 433 27.7183 0.00000 434 27.7732 0.00000 435 27.8396 0.00000 436 27.8910 0.00000 437 27.9737 0.00000 438 28.0402 0.00000 439 28.1563 0.00000 440 28.2161 0.00000 441 28.2909 0.00000 442 28.4049 0.00000 443 28.4979 0.00000 444 28.5546 0.00000 445 28.6322 0.00000 446 28.6769 0.00000 447 28.7642 0.00000 448 28.8232 0.00000 449 28.8911 0.00000 450 29.0053 0.00000 451 29.0448 0.00000 452 29.1163 0.00000 453 29.1627 0.00000 454 29.1895 0.00000 455 29.2589 0.00000 456 29.3952 0.00000 457 29.4414 0.00000 458 29.4902 0.00000 459 29.5282 0.00000 460 29.6183 0.00000 461 29.7391 0.00000 462 29.8213 0.00000 463 29.8919 0.00000 464 29.9330 0.00000 465 29.9701 0.00000 466 30.0731 0.00000 467 30.1367 0.00000 468 30.2275 0.00000 469 30.2680 0.00000 470 30.3692 0.00000 471 30.4262 0.00000 472 30.5012 0.00000 473 30.5339 0.00000 474 30.6463 0.00000 475 30.7234 0.00000 476 30.8023 0.00000 477 30.8229 0.00000 478 30.9775 0.00000 479 31.0361 0.00000 480 31.0657 0.00000 481 31.1431 0.00000 482 31.3062 0.00000 483 31.3410 0.00000 484 31.4335 0.00000 485 31.4835 0.00000 486 31.5447 0.00000 487 31.6338 0.00000 488 31.6419 0.00000 489 31.7449 0.00000 490 31.7989 0.00000 491 31.8484 0.00000 492 31.9220 0.00000 493 31.9647 0.00000 494 32.0413 0.00000 495 32.1105 0.00000 496 32.1850 0.00000 497 32.2621 0.00000 498 32.3066 0.00000 499 32.3620 0.00000 500 32.4466 0.00000 501 32.4891 0.00000 502 32.5642 0.00000 503 32.6937 0.00000 504 32.7226 0.00000 505 32.7925 0.00000 506 32.8586 0.00000 507 32.9239 0.00000 508 32.9769 0.00000 509 33.0896 0.00000 510 33.1281 0.00000 511 33.2011 0.00000 512 33.2919 0.00000 513 33.3269 0.00000 514 33.3702 0.00000 515 33.4443 0.00000 516 33.5150 0.00000 517 33.5985 0.00000 518 33.6336 0.00000 519 33.6547 0.00000 520 33.7623 0.00000 521 33.8134 0.00000 522 33.8968 0.00000 523 33.9636 0.00000 524 33.9977 0.00000 525 34.0493 0.00000 526 34.1201 0.00000 527 34.1930 0.00000 528 34.2918 0.00000 529 34.2984 0.00000 530 34.4080 0.00000 531 34.4765 0.00000 532 34.5077 0.00000 533 34.5509 0.00000 534 34.6246 0.00000 535 34.7104 0.00000 536 34.8101 0.00000 537 34.8643 0.00000 538 34.9067 0.00000 539 35.0017 0.00000 540 35.0669 0.00000 541 35.1086 0.00000 542 35.1691 0.00000 543 35.2551 0.00000 544 35.3341 0.00000 545 35.3618 0.00000 546 35.4115 0.00000 547 35.4635 0.00000 548 35.5321 0.00000 549 35.6143 0.00000 550 35.6485 0.00000 551 35.7055 0.00000 552 35.7831 0.00000 553 35.8567 0.00000 554 35.9429 0.00000 555 36.0219 0.00000 556 36.1168 0.00000 557 36.1521 0.00000 558 36.2186 0.00000 559 36.2802 0.00000 560 36.3584 0.00000 561 36.3650 0.00000 562 36.4330 0.00000 563 36.4662 0.00000 564 36.5345 0.00000 565 36.5611 0.00000 566 36.6351 0.00000 567 36.7741 0.00000 568 36.8375 0.00000 569 36.8518 0.00000 570 36.8786 0.00000 571 37.0336 0.00000 572 37.0791 0.00000 573 37.1414 0.00000 574 37.1912 0.00000 575 37.2596 0.00000 576 37.2763 0.00000 577 37.3583 0.00000 578 37.3971 0.00000 579 37.4611 0.00000 580 37.5488 0.00000 581 37.6206 0.00000 582 37.6512 0.00000 583 37.7589 0.00000 584 37.8440 0.00000 585 37.9055 0.00000 586 37.9441 0.00000 587 38.0319 0.00000 588 38.0752 0.00000 589 38.1191 0.00000 590 38.1304 0.00000 591 38.2248 0.00000 592 38.2695 0.00000 593 38.3334 0.00000 594 38.4479 0.00000 595 38.5300 0.00000 596 38.6161 0.00000 597 38.6450 0.00000 598 38.7292 0.00000 599 38.7993 0.00000 600 38.8602 0.00000 601 38.9196 0.00000 602 39.0388 0.00000 603 39.0652 0.00000 604 39.2225 0.00000 605 39.3001 0.00000 606 39.3457 0.00000 k-point 4 : 0.0000 0.0000 0.3333 band No. band energies occupation 1 -28.3958 2.00000 2 -28.2510 2.00000 3 -28.1214 2.00000 4 -27.9943 2.00000 5 -27.9535 2.00000 6 -27.7789 2.00000 7 -27.6630 2.00000 8 -27.5853 2.00000 9 -27.4737 2.00000 10 -27.3730 2.00000 11 -27.2862 2.00000 12 -27.1964 2.00000 13 -26.9971 2.00000 14 -26.9185 2.00000 15 -26.8053 2.00000 16 -26.5604 2.00000 17 -26.4159 2.00000 18 -26.3225 2.00000 19 -26.1590 2.00000 20 -26.1279 2.00000 21 -26.0418 2.00000 22 -26.0125 2.00000 23 -25.9335 2.00000 24 -25.9064 2.00000 25 -25.8553 2.00000 26 -25.8367 2.00000 27 -25.8132 2.00000 28 -25.6857 2.00000 29 -25.6043 2.00000 30 -25.5989 2.00000 31 -25.5637 2.00000 32 -25.5442 2.00000 33 -25.4934 2.00000 34 -25.4402 2.00000 35 -25.3677 2.00000 36 -24.8802 2.00000 37 -22.7554 2.00000 38 -22.3163 2.00000 39 -15.8112 2.00000 40 -15.6859 2.00000 41 -15.5001 2.00000 42 -15.2512 2.00000 43 -14.8538 2.00000 44 -14.4706 2.00000 45 -14.2346 2.00000 46 -13.8800 2.00000 47 -13.4723 2.00000 48 -12.9797 2.00000 49 -12.6476 2.00000 50 -12.5505 2.00000 51 -12.1659 2.00000 52 -11.7698 2.00000 53 -11.5216 2.00000 54 -11.3411 2.00000 55 -11.0811 2.00000 56 -10.9963 2.00000 57 -10.7917 2.00000 58 -10.6748 2.00000 59 -10.4904 2.00000 60 -10.4469 2.00000 61 -10.2931 2.00000 62 -10.2159 2.00000 63 -10.1702 2.00000 64 -10.0941 2.00000 65 -10.0743 2.00000 66 -9.8845 2.00000 67 -9.8641 2.00000 68 -9.7927 2.00000 69 -9.7545 2.00000 70 -9.7327 2.00000 71 -9.6316 2.00000 72 -9.5938 2.00000 73 -9.5618 2.00000 74 -9.5056 2.00000 75 -9.4348 2.00000 76 -9.3695 2.00000 77 -9.2959 2.00000 78 -9.2140 2.00000 79 -9.1935 2.00000 80 -9.1147 2.00000 81 -9.0392 2.00000 82 -8.9672 2.00000 83 -8.9073 2.00000 84 -8.8838 2.00000 85 -8.8277 2.00000 86 -8.7341 2.00000 87 -8.6399 2.00000 88 -8.4929 2.00000 89 -8.4331 2.00000 90 -8.2459 2.00000 91 -8.0915 2.00000 92 -7.9669 2.00000 93 -7.9575 2.00000 94 -7.2648 2.00000 95 -7.0885 2.00000 96 -6.9527 2.00000 97 -6.8424 2.00000 98 -6.7591 2.00000 99 -6.5893 2.00000 100 -6.5578 2.00000 101 -6.5197 2.00000 102 -6.4855 2.00000 103 -6.3882 2.00000 104 -6.3648 2.00000 105 -6.2846 2.00000 106 -6.2143 2.00000 107 -6.1636 2.00000 108 -6.0782 2.00000 109 -6.0599 2.00000 110 -6.0069 2.00000 111 -5.9469 2.00000 112 -5.9274 2.00000 113 -5.8914 2.00000 114 -5.8287 2.00000 115 -5.7691 2.00000 116 -5.7440 2.00000 117 -5.6979 2.00000 118 -5.6541 2.00000 119 -5.6462 2.00000 120 -5.6145 2.00000 121 -5.5537 2.00000 122 -5.5100 2.00000 123 -5.4741 2.00000 124 -5.4469 2.00000 125 -5.4135 2.00000 126 -5.3589 2.00000 127 -5.2966 2.00000 128 -5.2838 2.00000 129 -5.2298 2.00000 130 -5.2166 2.00000 131 -5.1800 2.00000 132 -5.1477 2.00000 133 -5.1013 2.00000 134 -5.0666 2.00000 135 -5.0197 2.00000 136 -5.0144 2.00000 137 -4.9719 2.00000 138 -4.9434 2.00000 139 -4.8731 2.00000 140 -4.8558 2.00000 141 -4.8407 2.00000 142 -4.8041 2.00000 143 -4.7731 2.00000 144 -4.7449 2.00000 145 -4.7245 2.00000 146 -4.6846 2.00000 147 -4.6543 2.00000 148 -4.6431 2.00000 149 -4.5955 2.00000 150 -4.5584 2.00000 151 -4.4700 2.00000 152 -4.3608 2.00000 153 -4.3457 2.00000 154 -4.3219 2.00000 155 -4.3013 2.00000 156 -4.2425 2.00000 157 -4.1873 2.00000 158 -4.1620 2.00000 159 -4.1237 2.00000 160 -4.0531 2.00000 161 -3.9565 2.00000 162 -3.8822 2.00000 163 -3.5306 2.00000 164 -3.4337 2.00000 165 -3.2348 2.00000 166 -3.0852 2.00000 167 -2.9290 2.00000 168 -2.6108 2.00000 169 -2.5744 2.00000 170 3.5549 0.00000 171 3.6601 0.00000 172 4.0255 0.00000 173 4.0690 0.00000 174 4.4919 0.00000 175 4.5548 0.00000 176 4.6584 0.00000 177 4.7846 0.00000 178 4.9196 0.00000 179 5.2703 0.00000 180 5.3786 0.00000 181 5.6022 0.00000 182 5.6930 0.00000 183 5.9130 0.00000 184 6.1438 0.00000 185 6.2958 0.00000 186 6.4585 0.00000 187 6.5860 0.00000 188 6.7404 0.00000 189 6.8941 0.00000 190 7.0474 0.00000 191 7.1491 0.00000 192 7.2009 0.00000 193 7.2781 0.00000 194 7.3521 0.00000 195 7.5653 0.00000 196 7.6358 0.00000 197 7.7191 0.00000 198 7.8324 0.00000 199 7.8870 0.00000 200 8.0257 0.00000 201 8.0918 0.00000 202 8.1968 0.00000 203 8.2686 0.00000 204 8.3545 0.00000 205 8.4412 0.00000 206 8.5725 0.00000 207 8.6127 0.00000 208 8.7065 0.00000 209 8.7591 0.00000 210 8.9110 0.00000 211 8.9775 0.00000 212 9.0192 0.00000 213 9.0739 0.00000 214 9.1598 0.00000 215 9.2172 0.00000 216 9.3055 0.00000 217 9.3855 0.00000 218 9.4758 0.00000 219 9.6095 0.00000 220 9.6791 0.00000 221 9.7438 0.00000 222 9.7936 0.00000 223 9.9283 0.00000 224 9.9751 0.00000 225 10.0426 0.00000 226 10.1913 0.00000 227 10.2344 0.00000 228 10.3322 0.00000 229 10.3992 0.00000 230 10.4690 0.00000 231 10.5371 0.00000 232 10.6332 0.00000 233 10.7551 0.00000 234 10.7983 0.00000 235 10.9471 0.00000 236 10.9808 0.00000 237 11.0353 0.00000 238 11.1601 0.00000 239 11.1998 0.00000 240 11.2945 0.00000 241 11.3808 0.00000 242 11.4145 0.00000 243 11.5645 0.00000 244 11.6241 0.00000 245 11.7382 0.00000 246 11.8037 0.00000 247 11.8695 0.00000 248 11.9121 0.00000 249 12.0531 0.00000 250 12.1498 0.00000 251 12.2165 0.00000 252 12.4409 0.00000 253 12.5031 0.00000 254 12.6285 0.00000 255 12.7415 0.00000 256 12.8178 0.00000 257 12.9534 0.00000 258 13.0194 0.00000 259 13.1713 0.00000 260 13.2906 0.00000 261 13.3530 0.00000 262 13.4730 0.00000 263 13.5895 0.00000 264 13.7083 0.00000 265 13.8362 0.00000 266 13.9220 0.00000 267 13.9915 0.00000 268 14.1728 0.00000 269 14.2579 0.00000 270 14.3735 0.00000 271 14.4577 0.00000 272 14.5376 0.00000 273 14.6091 0.00000 274 14.7123 0.00000 275 14.8422 0.00000 276 14.9549 0.00000 277 15.0283 0.00000 278 15.1473 0.00000 279 15.2316 0.00000 280 15.2980 0.00000 281 15.5024 0.00000 282 15.5373 0.00000 283 15.6271 0.00000 284 15.7998 0.00000 285 15.8365 0.00000 286 15.9080 0.00000 287 16.0171 0.00000 288 16.1495 0.00000 289 16.2646 0.00000 290 16.3426 0.00000 291 16.4435 0.00000 292 16.4897 0.00000 293 16.6054 0.00000 294 16.6347 0.00000 295 16.7787 0.00000 296 16.8504 0.00000 297 16.9246 0.00000 298 17.0026 0.00000 299 17.0597 0.00000 300 17.1099 0.00000 301 17.2772 0.00000 302 17.3695 0.00000 303 17.5051 0.00000 304 17.5946 0.00000 305 17.6827 0.00000 306 17.7296 0.00000 307 17.8857 0.00000 308 17.9266 0.00000 309 18.0060 0.00000 310 18.0745 0.00000 311 18.1407 0.00000 312 18.3160 0.00000 313 18.3640 0.00000 314 18.4704 0.00000 315 18.5283 0.00000 316 18.6689 0.00000 317 18.7183 0.00000 318 18.7541 0.00000 319 18.8639 0.00000 320 18.8891 0.00000 321 19.0101 0.00000 322 19.0843 0.00000 323 19.1413 0.00000 324 19.2321 0.00000 325 19.3433 0.00000 326 19.4235 0.00000 327 19.4677 0.00000 328 19.5975 0.00000 329 19.6627 0.00000 330 19.7542 0.00000 331 19.8397 0.00000 332 19.9258 0.00000 333 20.0324 0.00000 334 20.1003 0.00000 335 20.2111 0.00000 336 20.3084 0.00000 337 20.3701 0.00000 338 20.4136 0.00000 339 20.5421 0.00000 340 20.5920 0.00000 341 20.6571 0.00000 342 20.7638 0.00000 343 20.7892 0.00000 344 20.8965 0.00000 345 20.9122 0.00000 346 21.0396 0.00000 347 21.1072 0.00000 348 21.1506 0.00000 349 21.2073 0.00000 350 21.2875 0.00000 351 21.3485 0.00000 352 21.4243 0.00000 353 21.4858 0.00000 354 21.5295 0.00000 355 21.5732 0.00000 356 21.7200 0.00000 357 21.8591 0.00000 358 21.8986 0.00000 359 21.9612 0.00000 360 22.0821 0.00000 361 22.1644 0.00000 362 22.2359 0.00000 363 22.2777 0.00000 364 22.3767 0.00000 365 22.4368 0.00000 366 22.5381 0.00000 367 22.5997 0.00000 368 22.6650 0.00000 369 22.7645 0.00000 370 22.8262 0.00000 371 22.8885 0.00000 372 22.9882 0.00000 373 23.0303 0.00000 374 23.0632 0.00000 375 23.2187 0.00000 376 23.2751 0.00000 377 23.3452 0.00000 378 23.4008 0.00000 379 23.4215 0.00000 380 23.5038 0.00000 381 23.6443 0.00000 382 23.7122 0.00000 383 23.8066 0.00000 384 23.8848 0.00000 385 23.9640 0.00000 386 23.9901 0.00000 387 24.1221 0.00000 388 24.1646 0.00000 389 24.2637 0.00000 390 24.3234 0.00000 391 24.4254 0.00000 392 24.4842 0.00000 393 24.6114 0.00000 394 24.6641 0.00000 395 24.7238 0.00000 396 24.8376 0.00000 397 24.9164 0.00000 398 24.9988 0.00000 399 25.1058 0.00000 400 25.1719 0.00000 401 25.2181 0.00000 402 25.2685 0.00000 403 25.4021 0.00000 404 25.4743 0.00000 405 25.5327 0.00000 406 25.6207 0.00000 407 25.6826 0.00000 408 25.7286 0.00000 409 25.8872 0.00000 410 25.9700 0.00000 411 26.0618 0.00000 412 26.0994 0.00000 413 26.1251 0.00000 414 26.2679 0.00000 415 26.2900 0.00000 416 26.4257 0.00000 417 26.5344 0.00000 418 26.5851 0.00000 419 26.6436 0.00000 420 26.7488 0.00000 421 26.7802 0.00000 422 26.8635 0.00000 423 26.9214 0.00000 424 27.0071 0.00000 425 27.0639 0.00000 426 27.1747 0.00000 427 27.1917 0.00000 428 27.3267 0.00000 429 27.4031 0.00000 430 27.4683 0.00000 431 27.5643 0.00000 432 27.6651 0.00000 433 27.6760 0.00000 434 27.7945 0.00000 435 27.8455 0.00000 436 27.9214 0.00000 437 27.9953 0.00000 438 28.1078 0.00000 439 28.1121 0.00000 440 28.2434 0.00000 441 28.2532 0.00000 442 28.3453 0.00000 443 28.4380 0.00000 444 28.4943 0.00000 445 28.6393 0.00000 446 28.6704 0.00000 447 28.7270 0.00000 448 28.8229 0.00000 449 28.8918 0.00000 450 29.0038 0.00000 451 29.0952 0.00000 452 29.1711 0.00000 453 29.2209 0.00000 454 29.2907 0.00000 455 29.3720 0.00000 456 29.4019 0.00000 457 29.4448 0.00000 458 29.5404 0.00000 459 29.6071 0.00000 460 29.6847 0.00000 461 29.7616 0.00000 462 29.8386 0.00000 463 29.8717 0.00000 464 29.9434 0.00000 465 30.0154 0.00000 466 30.1119 0.00000 467 30.1702 0.00000 468 30.2116 0.00000 469 30.2707 0.00000 470 30.3756 0.00000 471 30.4908 0.00000 472 30.5319 0.00000 473 30.5877 0.00000 474 30.6484 0.00000 475 30.7457 0.00000 476 30.8678 0.00000 477 30.9310 0.00000 478 30.9784 0.00000 479 31.0076 0.00000 480 31.0894 0.00000 481 31.1189 0.00000 482 31.2476 0.00000 483 31.3349 0.00000 484 31.3902 0.00000 485 31.4471 0.00000 486 31.4696 0.00000 487 31.5516 0.00000 488 31.6078 0.00000 489 31.6895 0.00000 490 31.8066 0.00000 491 31.8408 0.00000 492 31.9221 0.00000 493 31.9620 0.00000 494 32.0084 0.00000 495 32.1078 0.00000 496 32.1563 0.00000 497 32.1795 0.00000 498 32.3362 0.00000 499 32.3806 0.00000 500 32.4675 0.00000 501 32.5041 0.00000 502 32.5678 0.00000 503 32.7087 0.00000 504 32.7585 0.00000 505 32.8002 0.00000 506 32.8553 0.00000 507 32.9196 0.00000 508 32.9943 0.00000 509 33.0603 0.00000 510 33.1111 0.00000 511 33.1391 0.00000 512 33.2298 0.00000 513 33.2705 0.00000 514 33.3430 0.00000 515 33.4100 0.00000 516 33.4343 0.00000 517 33.5155 0.00000 518 33.6086 0.00000 519 33.6817 0.00000 520 33.7258 0.00000 521 33.7960 0.00000 522 33.8985 0.00000 523 33.9220 0.00000 524 33.9847 0.00000 525 34.0426 0.00000 526 34.1087 0.00000 527 34.1718 0.00000 528 34.2570 0.00000 529 34.3348 0.00000 530 34.4055 0.00000 531 34.4804 0.00000 532 34.5605 0.00000 533 34.6291 0.00000 534 34.7108 0.00000 535 34.7379 0.00000 536 34.8142 0.00000 537 34.8417 0.00000 538 34.9618 0.00000 539 35.0051 0.00000 540 35.0465 0.00000 541 35.0796 0.00000 542 35.1977 0.00000 543 35.2389 0.00000 544 35.3213 0.00000 545 35.3578 0.00000 546 35.4191 0.00000 547 35.4720 0.00000 548 35.5608 0.00000 549 35.5889 0.00000 550 35.6323 0.00000 551 35.7597 0.00000 552 35.7884 0.00000 553 35.8436 0.00000 554 35.9323 0.00000 555 35.9848 0.00000 556 36.0273 0.00000 557 36.0569 0.00000 558 36.1583 0.00000 559 36.2663 0.00000 560 36.2893 0.00000 561 36.3713 0.00000 562 36.4957 0.00000 563 36.5074 0.00000 564 36.5736 0.00000 565 36.6263 0.00000 566 36.6531 0.00000 567 36.7017 0.00000 568 36.8137 0.00000 569 36.9002 0.00000 570 36.9264 0.00000 571 36.9847 0.00000 572 37.0744 0.00000 573 37.1280 0.00000 574 37.1699 0.00000 575 37.2265 0.00000 576 37.2794 0.00000 577 37.3241 0.00000 578 37.4061 0.00000 579 37.4834 0.00000 580 37.5625 0.00000 581 37.6129 0.00000 582 37.6869 0.00000 583 37.7530 0.00000 584 37.8041 0.00000 585 37.8965 0.00000 586 37.9291 0.00000 587 37.9751 0.00000 588 38.0318 0.00000 589 38.1547 0.00000 590 38.2063 0.00000 591 38.2709 0.00000 592 38.3258 0.00000 593 38.3689 0.00000 594 38.4594 0.00000 595 38.5100 0.00000 596 38.5634 0.00000 597 38.6564 0.00000 598 38.7261 0.00000 599 38.7470 0.00000 600 38.8003 0.00000 601 38.8353 0.00000 602 38.9402 0.00000 603 39.0920 0.00000 604 39.1821 0.00000 605 39.3293 0.00000 606 39.3808 0.00000 k-point 5 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -28.3751 2.00000 2 -28.2736 2.00000 3 -28.1313 2.00000 4 -27.9891 2.00000 5 -27.9536 2.00000 6 -27.7757 2.00000 7 -27.6544 2.00000 8 -27.5963 2.00000 9 -27.4666 2.00000 10 -27.3657 2.00000 11 -27.3259 2.00000 12 -27.1605 2.00000 13 -27.0019 2.00000 14 -26.9196 2.00000 15 -26.8055 2.00000 16 -26.5587 2.00000 17 -26.4182 2.00000 18 -26.3213 2.00000 19 -26.1649 2.00000 20 -26.1279 2.00000 21 -26.0499 2.00000 22 -26.0083 2.00000 23 -25.9269 2.00000 24 -25.9148 2.00000 25 -25.8558 2.00000 26 -25.8369 2.00000 27 -25.8084 2.00000 28 -25.6861 2.00000 29 -25.6054 2.00000 30 -25.5984 2.00000 31 -25.5643 2.00000 32 -25.5427 2.00000 33 -25.4983 2.00000 34 -25.4407 2.00000 35 -25.3687 2.00000 36 -24.8810 2.00000 37 -22.7557 2.00000 38 -22.3165 2.00000 39 -15.7898 2.00000 40 -15.7198 2.00000 41 -15.5044 2.00000 42 -15.2223 2.00000 43 -14.8691 2.00000 44 -14.4557 2.00000 45 -14.2450 2.00000 46 -13.8803 2.00000 47 -13.4552 2.00000 48 -13.0101 2.00000 49 -12.6391 2.00000 50 -12.5570 2.00000 51 -12.1400 2.00000 52 -11.7650 2.00000 53 -11.5094 2.00000 54 -11.3871 2.00000 55 -11.0599 2.00000 56 -11.0066 2.00000 57 -10.7791 2.00000 58 -10.6931 2.00000 59 -10.5048 2.00000 60 -10.4510 2.00000 61 -10.3439 2.00000 62 -10.2168 2.00000 63 -10.1524 2.00000 64 -10.1002 2.00000 65 -10.0524 2.00000 66 -9.9088 2.00000 67 -9.8387 2.00000 68 -9.8081 2.00000 69 -9.7181 2.00000 70 -9.6977 2.00000 71 -9.6362 2.00000 72 -9.6112 2.00000 73 -9.5414 2.00000 74 -9.4765 2.00000 75 -9.4564 2.00000 76 -9.3525 2.00000 77 -9.3094 2.00000 78 -9.2209 2.00000 79 -9.1589 2.00000 80 -9.1049 2.00000 81 -9.0491 2.00000 82 -8.9842 2.00000 83 -8.9346 2.00000 84 -8.8670 2.00000 85 -8.8207 2.00000 86 -8.7763 2.00000 87 -8.6200 2.00000 88 -8.5425 2.00000 89 -8.4230 2.00000 90 -8.2461 2.00000 91 -8.0990 2.00000 92 -7.9624 2.00000 93 -7.9471 2.00000 94 -7.2487 2.00000 95 -7.1138 2.00000 96 -6.9864 2.00000 97 -6.8218 2.00000 98 -6.7731 2.00000 99 -6.5969 2.00000 100 -6.5593 2.00000 101 -6.5047 2.00000 102 -6.4401 2.00000 103 -6.3772 2.00000 104 -6.3363 2.00000 105 -6.3104 2.00000 106 -6.2313 2.00000 107 -6.1523 2.00000 108 -6.0991 2.00000 109 -6.0328 2.00000 110 -5.9992 2.00000 111 -5.9415 2.00000 112 -5.9040 2.00000 113 -5.8548 2.00000 114 -5.8185 2.00000 115 -5.7802 2.00000 116 -5.7392 2.00000 117 -5.7093 2.00000 118 -5.6858 2.00000 119 -5.6475 2.00000 120 -5.5995 2.00000 121 -5.5742 2.00000 122 -5.5175 2.00000 123 -5.4734 2.00000 124 -5.4428 2.00000 125 -5.4128 2.00000 126 -5.3520 2.00000 127 -5.3282 2.00000 128 -5.2900 2.00000 129 -5.2570 2.00000 130 -5.2150 2.00000 131 -5.1866 2.00000 132 -5.1593 2.00000 133 -5.1017 2.00000 134 -5.0902 2.00000 135 -5.0583 2.00000 136 -4.9891 2.00000 137 -4.9750 2.00000 138 -4.9229 2.00000 139 -4.8781 2.00000 140 -4.8378 2.00000 141 -4.8279 2.00000 142 -4.8009 2.00000 143 -4.7707 2.00000 144 -4.7428 2.00000 145 -4.7144 2.00000 146 -4.6938 2.00000 147 -4.6549 2.00000 148 -4.6209 2.00000 149 -4.6026 2.00000 150 -4.5300 2.00000 151 -4.4872 2.00000 152 -4.4276 2.00000 153 -4.3423 2.00000 154 -4.3227 2.00000 155 -4.2981 2.00000 156 -4.2081 2.00000 157 -4.1666 2.00000 158 -4.1606 2.00000 159 -4.1172 2.00000 160 -4.0765 2.00000 161 -3.9515 2.00000 162 -3.8664 2.00000 163 -3.5545 2.00000 164 -3.4334 2.00000 165 -3.2591 2.00000 166 -3.0831 2.00000 167 -2.9218 2.00000 168 -2.6035 2.00000 169 -2.5871 2.00000 170 3.5668 0.00000 171 3.6923 0.00000 172 4.0046 0.00000 173 4.1298 0.00000 174 4.3576 0.00000 175 4.5729 0.00000 176 4.6151 0.00000 177 4.7240 0.00000 178 4.9702 0.00000 179 5.2852 0.00000 180 5.4129 0.00000 181 5.6498 0.00000 182 5.7557 0.00000 183 6.0036 0.00000 184 6.1688 0.00000 185 6.2513 0.00000 186 6.4955 0.00000 187 6.5804 0.00000 188 6.7411 0.00000 189 6.8270 0.00000 190 6.9403 0.00000 191 7.0252 0.00000 192 7.1240 0.00000 193 7.2621 0.00000 194 7.2886 0.00000 195 7.4796 0.00000 196 7.6550 0.00000 197 7.7566 0.00000 198 7.8637 0.00000 199 7.9735 0.00000 200 8.1132 0.00000 201 8.1850 0.00000 202 8.2800 0.00000 203 8.3400 0.00000 204 8.4065 0.00000 205 8.4510 0.00000 206 8.5145 0.00000 207 8.6209 0.00000 208 8.6564 0.00000 209 8.7667 0.00000 210 8.8794 0.00000 211 8.9353 0.00000 212 9.0199 0.00000 213 9.1007 0.00000 214 9.1915 0.00000 215 9.2811 0.00000 216 9.3225 0.00000 217 9.3812 0.00000 218 9.4470 0.00000 219 9.5449 0.00000 220 9.6154 0.00000 221 9.7115 0.00000 222 9.8095 0.00000 223 9.9114 0.00000 224 9.9355 0.00000 225 10.0325 0.00000 226 10.1136 0.00000 227 10.2245 0.00000 228 10.2442 0.00000 229 10.3989 0.00000 230 10.5170 0.00000 231 10.5878 0.00000 232 10.6773 0.00000 233 10.7494 0.00000 234 10.8262 0.00000 235 10.9307 0.00000 236 11.0177 0.00000 237 11.0841 0.00000 238 11.2046 0.00000 239 11.2330 0.00000 240 11.2684 0.00000 241 11.3920 0.00000 242 11.4345 0.00000 243 11.5371 0.00000 244 11.6222 0.00000 245 11.6625 0.00000 246 11.7505 0.00000 247 11.8470 0.00000 248 11.9261 0.00000 249 11.9745 0.00000 250 12.0455 0.00000 251 12.2314 0.00000 252 12.3429 0.00000 253 12.4853 0.00000 254 12.6157 0.00000 255 12.6918 0.00000 256 12.8524 0.00000 257 12.9196 0.00000 258 13.0899 0.00000 259 13.1913 0.00000 260 13.3071 0.00000 261 13.4162 0.00000 262 13.4710 0.00000 263 13.6479 0.00000 264 13.6927 0.00000 265 13.7741 0.00000 266 13.9390 0.00000 267 14.1060 0.00000 268 14.2229 0.00000 269 14.3193 0.00000 270 14.4446 0.00000 271 14.5085 0.00000 272 14.5460 0.00000 273 14.6918 0.00000 274 14.7108 0.00000 275 14.7874 0.00000 276 14.9719 0.00000 277 15.1542 0.00000 278 15.1874 0.00000 279 15.3002 0.00000 280 15.3375 0.00000 281 15.4287 0.00000 282 15.5285 0.00000 283 15.6953 0.00000 284 15.7405 0.00000 285 15.8501 0.00000 286 15.8701 0.00000 287 15.9327 0.00000 288 16.0257 0.00000 289 16.2160 0.00000 290 16.3690 0.00000 291 16.4413 0.00000 292 16.5253 0.00000 293 16.6259 0.00000 294 16.7488 0.00000 295 16.8028 0.00000 296 16.8166 0.00000 297 16.9043 0.00000 298 17.0361 0.00000 299 17.1531 0.00000 300 17.2174 0.00000 301 17.2837 0.00000 302 17.3535 0.00000 303 17.4614 0.00000 304 17.6077 0.00000 305 17.6634 0.00000 306 17.7030 0.00000 307 17.8010 0.00000 308 17.8861 0.00000 309 17.9766 0.00000 310 18.0255 0.00000 311 18.1911 0.00000 312 18.2399 0.00000 313 18.3357 0.00000 314 18.4163 0.00000 315 18.4995 0.00000 316 18.5373 0.00000 317 18.5964 0.00000 318 18.7410 0.00000 319 18.8152 0.00000 320 18.9030 0.00000 321 18.9461 0.00000 322 19.0653 0.00000 323 19.1612 0.00000 324 19.2370 0.00000 325 19.2849 0.00000 326 19.3189 0.00000 327 19.4581 0.00000 328 19.5725 0.00000 329 19.6193 0.00000 330 19.6950 0.00000 331 19.8290 0.00000 332 19.9327 0.00000 333 19.9753 0.00000 334 20.0053 0.00000 335 20.1368 0.00000 336 20.2670 0.00000 337 20.3287 0.00000 338 20.3838 0.00000 339 20.4874 0.00000 340 20.5167 0.00000 341 20.6279 0.00000 342 20.7330 0.00000 343 20.7834 0.00000 344 20.8560 0.00000 345 20.9382 0.00000 346 21.0266 0.00000 347 21.1023 0.00000 348 21.1830 0.00000 349 21.2763 0.00000 350 21.3087 0.00000 351 21.3736 0.00000 352 21.4974 0.00000 353 21.5795 0.00000 354 21.6326 0.00000 355 21.6986 0.00000 356 21.7766 0.00000 357 21.8149 0.00000 358 21.8494 0.00000 359 22.0091 0.00000 360 22.0224 0.00000 361 22.0854 0.00000 362 22.1810 0.00000 363 22.2886 0.00000 364 22.4351 0.00000 365 22.4597 0.00000 366 22.5068 0.00000 367 22.6598 0.00000 368 22.6806 0.00000 369 22.8370 0.00000 370 22.8691 0.00000 371 22.9179 0.00000 372 23.0366 0.00000 373 23.1553 0.00000 374 23.2423 0.00000 375 23.2856 0.00000 376 23.3029 0.00000 377 23.3823 0.00000 378 23.4207 0.00000 379 23.5254 0.00000 380 23.6159 0.00000 381 23.7179 0.00000 382 23.7744 0.00000 383 23.8568 0.00000 384 23.9449 0.00000 385 24.0308 0.00000 386 24.1340 0.00000 387 24.1693 0.00000 388 24.2218 0.00000 389 24.3036 0.00000 390 24.3946 0.00000 391 24.4581 0.00000 392 24.5323 0.00000 393 24.6497 0.00000 394 24.7191 0.00000 395 24.7753 0.00000 396 24.8028 0.00000 397 24.9319 0.00000 398 24.9696 0.00000 399 25.0618 0.00000 400 25.1214 0.00000 401 25.2090 0.00000 402 25.2777 0.00000 403 25.3466 0.00000 404 25.4548 0.00000 405 25.5194 0.00000 406 25.6157 0.00000 407 25.6797 0.00000 408 25.7262 0.00000 409 25.8249 0.00000 410 25.9044 0.00000 411 25.9543 0.00000 412 26.0901 0.00000 413 26.1095 0.00000 414 26.1772 0.00000 415 26.2720 0.00000 416 26.3647 0.00000 417 26.4640 0.00000 418 26.4878 0.00000 419 26.5698 0.00000 420 26.6877 0.00000 421 26.7837 0.00000 422 26.8306 0.00000 423 26.9244 0.00000 424 27.0027 0.00000 425 27.0807 0.00000 426 27.2192 0.00000 427 27.2462 0.00000 428 27.3370 0.00000 429 27.4778 0.00000 430 27.5464 0.00000 431 27.5880 0.00000 432 27.6293 0.00000 433 27.6956 0.00000 434 27.7471 0.00000 435 27.7849 0.00000 436 27.9278 0.00000 437 28.0101 0.00000 438 28.1369 0.00000 439 28.1673 0.00000 440 28.2601 0.00000 441 28.3354 0.00000 442 28.3940 0.00000 443 28.4257 0.00000 444 28.5275 0.00000 445 28.6485 0.00000 446 28.6838 0.00000 447 28.7560 0.00000 448 28.8152 0.00000 449 28.9196 0.00000 450 28.9835 0.00000 451 29.0505 0.00000 452 29.1211 0.00000 453 29.1689 0.00000 454 29.2280 0.00000 455 29.3229 0.00000 456 29.3391 0.00000 457 29.3854 0.00000 458 29.5027 0.00000 459 29.5587 0.00000 460 29.6942 0.00000 461 29.7632 0.00000 462 29.8548 0.00000 463 29.9201 0.00000 464 29.9693 0.00000 465 30.0121 0.00000 466 30.0623 0.00000 467 30.1181 0.00000 468 30.2292 0.00000 469 30.2835 0.00000 470 30.3695 0.00000 471 30.4460 0.00000 472 30.4983 0.00000 473 30.5775 0.00000 474 30.6696 0.00000 475 30.7163 0.00000 476 30.7963 0.00000 477 30.8218 0.00000 478 30.9529 0.00000 479 31.0038 0.00000 480 31.0398 0.00000 481 31.1516 0.00000 482 31.2074 0.00000 483 31.2227 0.00000 484 31.3528 0.00000 485 31.4133 0.00000 486 31.4517 0.00000 487 31.5069 0.00000 488 31.5511 0.00000 489 31.6364 0.00000 490 31.7019 0.00000 491 31.7995 0.00000 492 31.8377 0.00000 493 31.9075 0.00000 494 32.0048 0.00000 495 32.0532 0.00000 496 32.1086 0.00000 497 32.1885 0.00000 498 32.2236 0.00000 499 32.3365 0.00000 500 32.3531 0.00000 501 32.4651 0.00000 502 32.4963 0.00000 503 32.5980 0.00000 504 32.6916 0.00000 505 32.7234 0.00000 506 32.7965 0.00000 507 32.8528 0.00000 508 32.9586 0.00000 509 33.0288 0.00000 510 33.0730 0.00000 511 33.1182 0.00000 512 33.2312 0.00000 513 33.2928 0.00000 514 33.3785 0.00000 515 33.4280 0.00000 516 33.4808 0.00000 517 33.5219 0.00000 518 33.5877 0.00000 519 33.6856 0.00000 520 33.7138 0.00000 521 33.8026 0.00000 522 33.8463 0.00000 523 33.9244 0.00000 524 34.0429 0.00000 525 34.1205 0.00000 526 34.1484 0.00000 527 34.1908 0.00000 528 34.2265 0.00000 529 34.2725 0.00000 530 34.4049 0.00000 531 34.4750 0.00000 532 34.5666 0.00000 533 34.5785 0.00000 534 34.6332 0.00000 535 34.6958 0.00000 536 34.7930 0.00000 537 34.8364 0.00000 538 34.9481 0.00000 539 35.0144 0.00000 540 35.0912 0.00000 541 35.1296 0.00000 542 35.1554 0.00000 543 35.2380 0.00000 544 35.3273 0.00000 545 35.3812 0.00000 546 35.4294 0.00000 547 35.4669 0.00000 548 35.5645 0.00000 549 35.6178 0.00000 550 35.6613 0.00000 551 35.7940 0.00000 552 35.8354 0.00000 553 35.9263 0.00000 554 35.9999 0.00000 555 36.0764 0.00000 556 36.1086 0.00000 557 36.1335 0.00000 558 36.1958 0.00000 559 36.3181 0.00000 560 36.3545 0.00000 561 36.4158 0.00000 562 36.4765 0.00000 563 36.5548 0.00000 564 36.6286 0.00000 565 36.6397 0.00000 566 36.7204 0.00000 567 36.7859 0.00000 568 36.8169 0.00000 569 36.8728 0.00000 570 36.9495 0.00000 571 37.0047 0.00000 572 37.0816 0.00000 573 37.1504 0.00000 574 37.1847 0.00000 575 37.3173 0.00000 576 37.3840 0.00000 577 37.4248 0.00000 578 37.5056 0.00000 579 37.5381 0.00000 580 37.6310 0.00000 581 37.7169 0.00000 582 37.7623 0.00000 583 37.7986 0.00000 584 37.8537 0.00000 585 37.9572 0.00000 586 37.9784 0.00000 587 38.0799 0.00000 588 38.1629 0.00000 589 38.2024 0.00000 590 38.2204 0.00000 591 38.2712 0.00000 592 38.3464 0.00000 593 38.4130 0.00000 594 38.4614 0.00000 595 38.5105 0.00000 596 38.5715 0.00000 597 38.6406 0.00000 598 38.7153 0.00000 599 38.7739 0.00000 600 38.8214 0.00000 601 38.8956 0.00000 602 38.9948 0.00000 603 39.1291 0.00000 604 39.1834 0.00000 605 39.3110 0.00000 606 39.4466 0.00000 k-point 6 : 0.0000 0.3333 0.3333 band No. band energies occupation 1 -28.3941 2.00000 2 -28.2531 2.00000 3 -28.1232 2.00000 4 -27.9905 2.00000 5 -27.9538 2.00000 6 -27.7831 2.00000 7 -27.6651 2.00000 8 -27.5940 2.00000 9 -27.4612 2.00000 10 -27.3613 2.00000 11 -27.3045 2.00000 12 -27.1946 2.00000 13 -26.9933 2.00000 14 -26.9192 2.00000 15 -26.8062 2.00000 16 -26.5614 2.00000 17 -26.4178 2.00000 18 -26.3227 2.00000 19 -26.1596 2.00000 20 -26.1286 2.00000 21 -26.0418 2.00000 22 -26.0131 2.00000 23 -25.9284 2.00000 24 -25.9106 2.00000 25 -25.8562 2.00000 26 -25.8382 2.00000 27 -25.8150 2.00000 28 -25.6851 2.00000 29 -25.6046 2.00000 30 -25.5994 2.00000 31 -25.5646 2.00000 32 -25.5450 2.00000 33 -25.4933 2.00000 34 -25.4407 2.00000 35 -25.3682 2.00000 36 -24.8805 2.00000 37 -22.7556 2.00000 38 -22.3165 2.00000 39 -15.8018 2.00000 40 -15.6918 2.00000 41 -15.5190 2.00000 42 -15.2322 2.00000 43 -14.8609 2.00000 44 -14.4692 2.00000 45 -14.2341 2.00000 46 -13.8927 2.00000 47 -13.4311 2.00000 48 -13.0138 2.00000 49 -12.6409 2.00000 50 -12.5534 2.00000 51 -12.1775 2.00000 52 -11.7711 2.00000 53 -11.4876 2.00000 54 -11.3429 2.00000 55 -11.0893 2.00000 56 -11.0105 2.00000 57 -10.7982 2.00000 58 -10.6351 2.00000 59 -10.5083 2.00000 60 -10.4810 2.00000 61 -10.3069 2.00000 62 -10.2167 2.00000 63 -10.1317 2.00000 64 -10.0929 2.00000 65 -10.0700 2.00000 66 -9.8973 2.00000 67 -9.8336 2.00000 68 -9.7900 2.00000 69 -9.7652 2.00000 70 -9.7370 2.00000 71 -9.6302 2.00000 72 -9.5967 2.00000 73 -9.5317 2.00000 74 -9.5075 2.00000 75 -9.4521 2.00000 76 -9.3677 2.00000 77 -9.2908 2.00000 78 -9.2635 2.00000 79 -9.1912 2.00000 80 -9.0862 2.00000 81 -9.0280 2.00000 82 -8.9917 2.00000 83 -8.9151 2.00000 84 -8.8806 2.00000 85 -8.8395 2.00000 86 -8.7522 2.00000 87 -8.6072 2.00000 88 -8.4993 2.00000 89 -8.4321 2.00000 90 -8.2454 2.00000 91 -8.0910 2.00000 92 -7.9845 2.00000 93 -7.9430 2.00000 94 -7.2630 2.00000 95 -7.1201 2.00000 96 -6.9530 2.00000 97 -6.8478 2.00000 98 -6.7660 2.00000 99 -6.5732 2.00000 100 -6.5452 2.00000 101 -6.4890 2.00000 102 -6.4352 2.00000 103 -6.4015 2.00000 104 -6.3531 2.00000 105 -6.2915 2.00000 106 -6.2289 2.00000 107 -6.1736 2.00000 108 -6.0950 2.00000 109 -6.0601 2.00000 110 -6.0135 2.00000 111 -5.9569 2.00000 112 -5.9311 2.00000 113 -5.8810 2.00000 114 -5.8536 2.00000 115 -5.7818 2.00000 116 -5.7438 2.00000 117 -5.6955 2.00000 118 -5.6450 2.00000 119 -5.6274 2.00000 120 -5.6031 2.00000 121 -5.5631 2.00000 122 -5.5218 2.00000 123 -5.5028 2.00000 124 -5.4436 2.00000 125 -5.4090 2.00000 126 -5.3635 2.00000 127 -5.3199 2.00000 128 -5.2900 2.00000 129 -5.2155 2.00000 130 -5.1971 2.00000 131 -5.1857 2.00000 132 -5.1554 2.00000 133 -5.0954 2.00000 134 -5.0531 2.00000 135 -5.0407 2.00000 136 -5.0048 2.00000 137 -4.9590 2.00000 138 -4.9349 2.00000 139 -4.8681 2.00000 140 -4.8529 2.00000 141 -4.8353 2.00000 142 -4.8063 2.00000 143 -4.7802 2.00000 144 -4.7556 2.00000 145 -4.7166 2.00000 146 -4.6840 2.00000 147 -4.6552 2.00000 148 -4.6375 2.00000 149 -4.6128 2.00000 150 -4.5575 2.00000 151 -4.4378 2.00000 152 -4.4006 2.00000 153 -4.3539 2.00000 154 -4.3162 2.00000 155 -4.2959 2.00000 156 -4.2329 2.00000 157 -4.1799 2.00000 158 -4.1605 2.00000 159 -4.1234 2.00000 160 -4.0889 2.00000 161 -3.9685 2.00000 162 -3.8302 2.00000 163 -3.5307 2.00000 164 -3.4329 2.00000 165 -3.2613 2.00000 166 -3.0879 2.00000 167 -2.9249 2.00000 168 -2.6042 2.00000 169 -2.5811 2.00000 170 3.5288 0.00000 171 3.6570 0.00000 172 3.9943 0.00000 173 4.1063 0.00000 174 4.4699 0.00000 175 4.5391 0.00000 176 4.7229 0.00000 177 4.7882 0.00000 178 4.9601 0.00000 179 5.2302 0.00000 180 5.3825 0.00000 181 5.5568 0.00000 182 5.7532 0.00000 183 5.9531 0.00000 184 6.1713 0.00000 185 6.3490 0.00000 186 6.4376 0.00000 187 6.5460 0.00000 188 6.7535 0.00000 189 6.8439 0.00000 190 6.9557 0.00000 191 7.1129 0.00000 192 7.1791 0.00000 193 7.2800 0.00000 194 7.3307 0.00000 195 7.4724 0.00000 196 7.6143 0.00000 197 7.6985 0.00000 198 7.7843 0.00000 199 7.9617 0.00000 200 8.0349 0.00000 201 8.1209 0.00000 202 8.1931 0.00000 203 8.2574 0.00000 204 8.3206 0.00000 205 8.4825 0.00000 206 8.5216 0.00000 207 8.6184 0.00000 208 8.7160 0.00000 209 8.8038 0.00000 210 8.9260 0.00000 211 8.9613 0.00000 212 9.0817 0.00000 213 9.0972 0.00000 214 9.2274 0.00000 215 9.2548 0.00000 216 9.3724 0.00000 217 9.4343 0.00000 218 9.4949 0.00000 219 9.5408 0.00000 220 9.6283 0.00000 221 9.7227 0.00000 222 9.8142 0.00000 223 9.8726 0.00000 224 9.9703 0.00000 225 10.0622 0.00000 226 10.1520 0.00000 227 10.2663 0.00000 228 10.3527 0.00000 229 10.4720 0.00000 230 10.5276 0.00000 231 10.6156 0.00000 232 10.7050 0.00000 233 10.7367 0.00000 234 10.8296 0.00000 235 10.9235 0.00000 236 10.9604 0.00000 237 11.0882 0.00000 238 11.1251 0.00000 239 11.2470 0.00000 240 11.2791 0.00000 241 11.3899 0.00000 242 11.4312 0.00000 243 11.5335 0.00000 244 11.6413 0.00000 245 11.7424 0.00000 246 11.7671 0.00000 247 11.8087 0.00000 248 11.9451 0.00000 249 12.0952 0.00000 250 12.1449 0.00000 251 12.2055 0.00000 252 12.2962 0.00000 253 12.4469 0.00000 254 12.5654 0.00000 255 12.6430 0.00000 256 12.7720 0.00000 257 12.7913 0.00000 258 12.9859 0.00000 259 13.1032 0.00000 260 13.1647 0.00000 261 13.3054 0.00000 262 13.4126 0.00000 263 13.5147 0.00000 264 13.7278 0.00000 265 13.8583 0.00000 266 13.9596 0.00000 267 14.0129 0.00000 268 14.1291 0.00000 269 14.2709 0.00000 270 14.3419 0.00000 271 14.4871 0.00000 272 14.5778 0.00000 273 14.6601 0.00000 274 14.8311 0.00000 275 14.9000 0.00000 276 15.0537 0.00000 277 15.0963 0.00000 278 15.1793 0.00000 279 15.2728 0.00000 280 15.3296 0.00000 281 15.5540 0.00000 282 15.6028 0.00000 283 15.6665 0.00000 284 15.7903 0.00000 285 15.9073 0.00000 286 15.9451 0.00000 287 16.1126 0.00000 288 16.1992 0.00000 289 16.2919 0.00000 290 16.3373 0.00000 291 16.4159 0.00000 292 16.5672 0.00000 293 16.6171 0.00000 294 16.7787 0.00000 295 16.8345 0.00000 296 16.8610 0.00000 297 16.9455 0.00000 298 17.0328 0.00000 299 17.1505 0.00000 300 17.2131 0.00000 301 17.3023 0.00000 302 17.3863 0.00000 303 17.4755 0.00000 304 17.5335 0.00000 305 17.5809 0.00000 306 17.6866 0.00000 307 17.7631 0.00000 308 17.9370 0.00000 309 17.9846 0.00000 310 18.0302 0.00000 311 18.1334 0.00000 312 18.2342 0.00000 313 18.3215 0.00000 314 18.3602 0.00000 315 18.4595 0.00000 316 18.4972 0.00000 317 18.6385 0.00000 318 18.6970 0.00000 319 18.7737 0.00000 320 18.8724 0.00000 321 18.9193 0.00000 322 19.0438 0.00000 323 19.1409 0.00000 324 19.1954 0.00000 325 19.2760 0.00000 326 19.3479 0.00000 327 19.4307 0.00000 328 19.5060 0.00000 329 19.5620 0.00000 330 19.7370 0.00000 331 19.7915 0.00000 332 19.9687 0.00000 333 20.0189 0.00000 334 20.1134 0.00000 335 20.1343 0.00000 336 20.2201 0.00000 337 20.3620 0.00000 338 20.4679 0.00000 339 20.5061 0.00000 340 20.5914 0.00000 341 20.6853 0.00000 342 20.7228 0.00000 343 20.7631 0.00000 344 20.8798 0.00000 345 20.9182 0.00000 346 21.0134 0.00000 347 21.0956 0.00000 348 21.1951 0.00000 349 21.2469 0.00000 350 21.2886 0.00000 351 21.3936 0.00000 352 21.4882 0.00000 353 21.5514 0.00000 354 21.6669 0.00000 355 21.7444 0.00000 356 21.7660 0.00000 357 21.7999 0.00000 358 21.8845 0.00000 359 22.0152 0.00000 360 22.0762 0.00000 361 22.2233 0.00000 362 22.2710 0.00000 363 22.3615 0.00000 364 22.4291 0.00000 365 22.4541 0.00000 366 22.5402 0.00000 367 22.6042 0.00000 368 22.7046 0.00000 369 22.7750 0.00000 370 22.8661 0.00000 371 22.9264 0.00000 372 23.0230 0.00000 373 23.0357 0.00000 374 23.1861 0.00000 375 23.2168 0.00000 376 23.2683 0.00000 377 23.3791 0.00000 378 23.4387 0.00000 379 23.5019 0.00000 380 23.5645 0.00000 381 23.6323 0.00000 382 23.7391 0.00000 383 23.7993 0.00000 384 23.8777 0.00000 385 23.9226 0.00000 386 24.0503 0.00000 387 24.1201 0.00000 388 24.1790 0.00000 389 24.2230 0.00000 390 24.3424 0.00000 391 24.3988 0.00000 392 24.5089 0.00000 393 24.5653 0.00000 394 24.6563 0.00000 395 24.7378 0.00000 396 24.8202 0.00000 397 24.8939 0.00000 398 24.9493 0.00000 399 25.0594 0.00000 400 25.1624 0.00000 401 25.2159 0.00000 402 25.3699 0.00000 403 25.4271 0.00000 404 25.5122 0.00000 405 25.5644 0.00000 406 25.6145 0.00000 407 25.6942 0.00000 408 25.7865 0.00000 409 25.8769 0.00000 410 25.9063 0.00000 411 26.0444 0.00000 412 26.0995 0.00000 413 26.1758 0.00000 414 26.2732 0.00000 415 26.3106 0.00000 416 26.4188 0.00000 417 26.4805 0.00000 418 26.6169 0.00000 419 26.6638 0.00000 420 26.7437 0.00000 421 26.7780 0.00000 422 26.8828 0.00000 423 26.9594 0.00000 424 27.0571 0.00000 425 27.1209 0.00000 426 27.1789 0.00000 427 27.2440 0.00000 428 27.3182 0.00000 429 27.4440 0.00000 430 27.4936 0.00000 431 27.5594 0.00000 432 27.6803 0.00000 433 27.7289 0.00000 434 27.7997 0.00000 435 27.8551 0.00000 436 27.9298 0.00000 437 28.0103 0.00000 438 28.1121 0.00000 439 28.1382 0.00000 440 28.1793 0.00000 441 28.2845 0.00000 442 28.4050 0.00000 443 28.4303 0.00000 444 28.4874 0.00000 445 28.5040 0.00000 446 28.6280 0.00000 447 28.6752 0.00000 448 28.7119 0.00000 449 28.7564 0.00000 450 28.8849 0.00000 451 28.9863 0.00000 452 29.0996 0.00000 453 29.1847 0.00000 454 29.2511 0.00000 455 29.2900 0.00000 456 29.3464 0.00000 457 29.4476 0.00000 458 29.5193 0.00000 459 29.5719 0.00000 460 29.6092 0.00000 461 29.7236 0.00000 462 29.7904 0.00000 463 29.9237 0.00000 464 29.9929 0.00000 465 30.0202 0.00000 466 30.1114 0.00000 467 30.1522 0.00000 468 30.2156 0.00000 469 30.2929 0.00000 470 30.3850 0.00000 471 30.4645 0.00000 472 30.5239 0.00000 473 30.5635 0.00000 474 30.6391 0.00000 475 30.7050 0.00000 476 30.7513 0.00000 477 30.7864 0.00000 478 30.8396 0.00000 479 30.9396 0.00000 480 31.0214 0.00000 481 31.1073 0.00000 482 31.1993 0.00000 483 31.2746 0.00000 484 31.3466 0.00000 485 31.4182 0.00000 486 31.4667 0.00000 487 31.5215 0.00000 488 31.6029 0.00000 489 31.6690 0.00000 490 31.7113 0.00000 491 31.7956 0.00000 492 31.9258 0.00000 493 32.0023 0.00000 494 32.0331 0.00000 495 32.0746 0.00000 496 32.1733 0.00000 497 32.2451 0.00000 498 32.3064 0.00000 499 32.3798 0.00000 500 32.3972 0.00000 501 32.4949 0.00000 502 32.5379 0.00000 503 32.6176 0.00000 504 32.6632 0.00000 505 32.7736 0.00000 506 32.8191 0.00000 507 32.8682 0.00000 508 32.9224 0.00000 509 33.0172 0.00000 510 33.1110 0.00000 511 33.2048 0.00000 512 33.2675 0.00000 513 33.3087 0.00000 514 33.4388 0.00000 515 33.4746 0.00000 516 33.5327 0.00000 517 33.5896 0.00000 518 33.6828 0.00000 519 33.7245 0.00000 520 33.7652 0.00000 521 33.8108 0.00000 522 33.8916 0.00000 523 34.0031 0.00000 524 34.0558 0.00000 525 34.0989 0.00000 526 34.1810 0.00000 527 34.2738 0.00000 528 34.3406 0.00000 529 34.4047 0.00000 530 34.4559 0.00000 531 34.4823 0.00000 532 34.5939 0.00000 533 34.6280 0.00000 534 34.7120 0.00000 535 34.7755 0.00000 536 34.8369 0.00000 537 34.9235 0.00000 538 34.9670 0.00000 539 35.0323 0.00000 540 35.0907 0.00000 541 35.1682 0.00000 542 35.2137 0.00000 543 35.2712 0.00000 544 35.3440 0.00000 545 35.3748 0.00000 546 35.4453 0.00000 547 35.4726 0.00000 548 35.5390 0.00000 549 35.5972 0.00000 550 35.6879 0.00000 551 35.7310 0.00000 552 35.8110 0.00000 553 35.8568 0.00000 554 35.9637 0.00000 555 35.9882 0.00000 556 36.0420 0.00000 557 36.0917 0.00000 558 36.1456 0.00000 559 36.2975 0.00000 560 36.3358 0.00000 561 36.3763 0.00000 562 36.4453 0.00000 563 36.4860 0.00000 564 36.5628 0.00000 565 36.6130 0.00000 566 36.6721 0.00000 567 36.7628 0.00000 568 36.8538 0.00000 569 36.8955 0.00000 570 36.9568 0.00000 571 37.0388 0.00000 572 37.0910 0.00000 573 37.1560 0.00000 574 37.1868 0.00000 575 37.2530 0.00000 576 37.3518 0.00000 577 37.4495 0.00000 578 37.4768 0.00000 579 37.5397 0.00000 580 37.6298 0.00000 581 37.6772 0.00000 582 37.7198 0.00000 583 37.7777 0.00000 584 37.8127 0.00000 585 37.9273 0.00000 586 37.9723 0.00000 587 38.0101 0.00000 588 38.0538 0.00000 589 38.1299 0.00000 590 38.1913 0.00000 591 38.2333 0.00000 592 38.3340 0.00000 593 38.3550 0.00000 594 38.4782 0.00000 595 38.5037 0.00000 596 38.5782 0.00000 597 38.6235 0.00000 598 38.7016 0.00000 599 38.7412 0.00000 600 38.8086 0.00000 601 38.9429 0.00000 602 38.9886 0.00000 603 39.0513 0.00000 604 39.2100 0.00000 605 39.2626 0.00000 606 39.4195 0.00000 k-point 7 : 0.3333 0.0000 0.3333 band No. band energies occupation 1 -28.3762 2.00000 2 -28.2748 2.00000 3 -28.1245 2.00000 4 -27.9954 2.00000 5 -27.9554 2.00000 6 -27.7706 2.00000 7 -27.6584 2.00000 8 -27.5870 2.00000 9 -27.4765 2.00000 10 -27.3670 2.00000 11 -27.3243 2.00000 12 -27.1591 2.00000 13 -27.0024 2.00000 14 -26.9198 2.00000 15 -26.8057 2.00000 16 -26.5591 2.00000 17 -26.4141 2.00000 18 -26.3231 2.00000 19 -26.1651 2.00000 20 -26.1295 2.00000 21 -26.0502 2.00000 22 -26.0088 2.00000 23 -25.9278 2.00000 24 -25.9116 2.00000 25 -25.8558 2.00000 26 -25.8376 2.00000 27 -25.8073 2.00000 28 -25.6871 2.00000 29 -25.6040 2.00000 30 -25.5981 2.00000 31 -25.5640 2.00000 32 -25.5441 2.00000 33 -25.4982 2.00000 34 -25.4409 2.00000 35 -25.3682 2.00000 36 -24.8805 2.00000 37 -22.7557 2.00000 38 -22.3166 2.00000 39 -15.8043 2.00000 40 -15.6984 2.00000 41 -15.5027 2.00000 42 -15.2379 2.00000 43 -14.8550 2.00000 44 -14.4636 2.00000 45 -14.2540 2.00000 46 -13.8607 2.00000 47 -13.4741 2.00000 48 -13.0031 2.00000 49 -12.6323 2.00000 50 -12.5682 2.00000 51 -12.1386 2.00000 52 -11.7586 2.00000 53 -11.4992 2.00000 54 -11.3750 2.00000 55 -11.0732 2.00000 56 -11.0142 2.00000 57 -10.7820 2.00000 58 -10.6904 2.00000 59 -10.4873 2.00000 60 -10.4700 2.00000 61 -10.3332 2.00000 62 -10.2025 2.00000 63 -10.1664 2.00000 64 -10.0980 2.00000 65 -10.0489 2.00000 66 -9.8970 2.00000 67 -9.8637 2.00000 68 -9.7950 2.00000 69 -9.7417 2.00000 70 -9.7166 2.00000 71 -9.6200 2.00000 72 -9.6005 2.00000 73 -9.5573 2.00000 74 -9.5088 2.00000 75 -9.4418 2.00000 76 -9.3239 2.00000 77 -9.3085 2.00000 78 -9.2422 2.00000 79 -9.1588 2.00000 80 -9.0973 2.00000 81 -9.0262 2.00000 82 -8.9914 2.00000 83 -8.9564 2.00000 84 -8.8825 2.00000 85 -8.8228 2.00000 86 -8.7429 2.00000 87 -8.6050 2.00000 88 -8.5429 2.00000 89 -8.4337 2.00000 90 -8.2457 2.00000 91 -8.0898 2.00000 92 -7.9808 2.00000 93 -7.9353 2.00000 94 -7.2560 2.00000 95 -7.0921 2.00000 96 -6.9826 2.00000 97 -6.8196 2.00000 98 -6.7502 2.00000 99 -6.6253 2.00000 100 -6.5548 2.00000 101 -6.5197 2.00000 102 -6.4826 2.00000 103 -6.3722 2.00000 104 -6.3526 2.00000 105 -6.3031 2.00000 106 -6.2295 2.00000 107 -6.1158 2.00000 108 -6.0639 2.00000 109 -6.0476 2.00000 110 -5.9831 2.00000 111 -5.9475 2.00000 112 -5.9206 2.00000 113 -5.8807 2.00000 114 -5.8124 2.00000 115 -5.7856 2.00000 116 -5.7337 2.00000 117 -5.6992 2.00000 118 -5.6794 2.00000 119 -5.6384 2.00000 120 -5.6175 2.00000 121 -5.5722 2.00000 122 -5.5367 2.00000 123 -5.4623 2.00000 124 -5.4456 2.00000 125 -5.4068 2.00000 126 -5.3619 2.00000 127 -5.3199 2.00000 128 -5.2859 2.00000 129 -5.2476 2.00000 130 -5.2166 2.00000 131 -5.1765 2.00000 132 -5.1482 2.00000 133 -5.1263 2.00000 134 -5.0869 2.00000 135 -5.0519 2.00000 136 -5.0024 2.00000 137 -4.9764 2.00000 138 -4.9156 2.00000 139 -4.8603 2.00000 140 -4.8350 2.00000 141 -4.8112 2.00000 142 -4.7962 2.00000 143 -4.7716 2.00000 144 -4.7487 2.00000 145 -4.7138 2.00000 146 -4.7064 2.00000 147 -4.6489 2.00000 148 -4.6406 2.00000 149 -4.6239 2.00000 150 -4.5571 2.00000 151 -4.4976 2.00000 152 -4.4006 2.00000 153 -4.3363 2.00000 154 -4.3099 2.00000 155 -4.3019 2.00000 156 -4.2367 2.00000 157 -4.1645 2.00000 158 -4.1531 2.00000 159 -4.1105 2.00000 160 -4.0610 2.00000 161 -3.9729 2.00000 162 -3.8583 2.00000 163 -3.5506 2.00000 164 -3.4193 2.00000 165 -3.2515 2.00000 166 -3.0884 2.00000 167 -2.9294 2.00000 168 -2.6060 2.00000 169 -2.5838 2.00000 170 3.5847 0.00000 171 3.6784 0.00000 172 3.9594 0.00000 173 4.0582 0.00000 174 4.4131 0.00000 175 4.5671 0.00000 176 4.6347 0.00000 177 4.7705 0.00000 178 5.0111 0.00000 179 5.2850 0.00000 180 5.3994 0.00000 181 5.6304 0.00000 182 5.7918 0.00000 183 6.0124 0.00000 184 6.1582 0.00000 185 6.2753 0.00000 186 6.3774 0.00000 187 6.5861 0.00000 188 6.6279 0.00000 189 6.8090 0.00000 190 6.9357 0.00000 191 7.1177 0.00000 192 7.2042 0.00000 193 7.3036 0.00000 194 7.4172 0.00000 195 7.5093 0.00000 196 7.6193 0.00000 197 7.7304 0.00000 198 7.8147 0.00000 199 7.9177 0.00000 200 8.0822 0.00000 201 8.1518 0.00000 202 8.2174 0.00000 203 8.2823 0.00000 204 8.3529 0.00000 205 8.4576 0.00000 206 8.5520 0.00000 207 8.6632 0.00000 208 8.7175 0.00000 209 8.7918 0.00000 210 8.8899 0.00000 211 8.9840 0.00000 212 9.0418 0.00000 213 9.1034 0.00000 214 9.1744 0.00000 215 9.2086 0.00000 216 9.2741 0.00000 217 9.3797 0.00000 218 9.4723 0.00000 219 9.5596 0.00000 220 9.6670 0.00000 221 9.6816 0.00000 222 9.8384 0.00000 223 9.8936 0.00000 224 10.0284 0.00000 225 10.1281 0.00000 226 10.1719 0.00000 227 10.2275 0.00000 228 10.3372 0.00000 229 10.4162 0.00000 230 10.5126 0.00000 231 10.6224 0.00000 232 10.6411 0.00000 233 10.6703 0.00000 234 10.8116 0.00000 235 10.8595 0.00000 236 10.9138 0.00000 237 11.0114 0.00000 238 11.1131 0.00000 239 11.1971 0.00000 240 11.2533 0.00000 241 11.3303 0.00000 242 11.4593 0.00000 243 11.5169 0.00000 244 11.6819 0.00000 245 11.7322 0.00000 246 11.7616 0.00000 247 11.8436 0.00000 248 11.9177 0.00000 249 12.0170 0.00000 250 12.0947 0.00000 251 12.3002 0.00000 252 12.3536 0.00000 253 12.4870 0.00000 254 12.6403 0.00000 255 12.6983 0.00000 256 12.7823 0.00000 257 12.8949 0.00000 258 12.9890 0.00000 259 13.1614 0.00000 260 13.2303 0.00000 261 13.3660 0.00000 262 13.5373 0.00000 263 13.6381 0.00000 264 13.6857 0.00000 265 13.7640 0.00000 266 13.9823 0.00000 267 14.1354 0.00000 268 14.2280 0.00000 269 14.2880 0.00000 270 14.3666 0.00000 271 14.4328 0.00000 272 14.5676 0.00000 273 14.6511 0.00000 274 14.7463 0.00000 275 14.8622 0.00000 276 15.0041 0.00000 277 15.1339 0.00000 278 15.1718 0.00000 279 15.3025 0.00000 280 15.3465 0.00000 281 15.4645 0.00000 282 15.6254 0.00000 283 15.6848 0.00000 284 15.7030 0.00000 285 15.8851 0.00000 286 15.9466 0.00000 287 16.0093 0.00000 288 16.1384 0.00000 289 16.2459 0.00000 290 16.3322 0.00000 291 16.4669 0.00000 292 16.5448 0.00000 293 16.5974 0.00000 294 16.6776 0.00000 295 16.7895 0.00000 296 16.8164 0.00000 297 16.9409 0.00000 298 17.0118 0.00000 299 17.1036 0.00000 300 17.2018 0.00000 301 17.2942 0.00000 302 17.3373 0.00000 303 17.4370 0.00000 304 17.5295 0.00000 305 17.6614 0.00000 306 17.7217 0.00000 307 17.8249 0.00000 308 17.8897 0.00000 309 18.0249 0.00000 310 18.0938 0.00000 311 18.1831 0.00000 312 18.3360 0.00000 313 18.3844 0.00000 314 18.4799 0.00000 315 18.5420 0.00000 316 18.5958 0.00000 317 18.6877 0.00000 318 18.7141 0.00000 319 18.7985 0.00000 320 18.9214 0.00000 321 18.9775 0.00000 322 19.0389 0.00000 323 19.1505 0.00000 324 19.1823 0.00000 325 19.3019 0.00000 326 19.3785 0.00000 327 19.4594 0.00000 328 19.5258 0.00000 329 19.6123 0.00000 330 19.7370 0.00000 331 19.7937 0.00000 332 19.8219 0.00000 333 19.9333 0.00000 334 20.0331 0.00000 335 20.1170 0.00000 336 20.2338 0.00000 337 20.2784 0.00000 338 20.3551 0.00000 339 20.4474 0.00000 340 20.4878 0.00000 341 20.5611 0.00000 342 20.6922 0.00000 343 20.7603 0.00000 344 20.8328 0.00000 345 20.9645 0.00000 346 20.9941 0.00000 347 21.0570 0.00000 348 21.1657 0.00000 349 21.2265 0.00000 350 21.2691 0.00000 351 21.3062 0.00000 352 21.4688 0.00000 353 21.5250 0.00000 354 21.6106 0.00000 355 21.6838 0.00000 356 21.7772 0.00000 357 21.8419 0.00000 358 21.9446 0.00000 359 22.0194 0.00000 360 22.0742 0.00000 361 22.1222 0.00000 362 22.1854 0.00000 363 22.3284 0.00000 364 22.3514 0.00000 365 22.4101 0.00000 366 22.5361 0.00000 367 22.6010 0.00000 368 22.7282 0.00000 369 22.8432 0.00000 370 22.8907 0.00000 371 22.9457 0.00000 372 23.0353 0.00000 373 23.0702 0.00000 374 23.1328 0.00000 375 23.2699 0.00000 376 23.3421 0.00000 377 23.3793 0.00000 378 23.4318 0.00000 379 23.5351 0.00000 380 23.6190 0.00000 381 23.6588 0.00000 382 23.7406 0.00000 383 23.8116 0.00000 384 23.9438 0.00000 385 23.9688 0.00000 386 24.0494 0.00000 387 24.1063 0.00000 388 24.1989 0.00000 389 24.3078 0.00000 390 24.4085 0.00000 391 24.4889 0.00000 392 24.5367 0.00000 393 24.6101 0.00000 394 24.6832 0.00000 395 24.7403 0.00000 396 24.8709 0.00000 397 24.9033 0.00000 398 25.0086 0.00000 399 25.0730 0.00000 400 25.1545 0.00000 401 25.2309 0.00000 402 25.2832 0.00000 403 25.4202 0.00000 404 25.5114 0.00000 405 25.5945 0.00000 406 25.6511 0.00000 407 25.7640 0.00000 408 25.8272 0.00000 409 25.9217 0.00000 410 25.9556 0.00000 411 26.0671 0.00000 412 26.1055 0.00000 413 26.2034 0.00000 414 26.3128 0.00000 415 26.3255 0.00000 416 26.4136 0.00000 417 26.4922 0.00000 418 26.5732 0.00000 419 26.5906 0.00000 420 26.7334 0.00000 421 26.8304 0.00000 422 26.9096 0.00000 423 26.9319 0.00000 424 27.0067 0.00000 425 27.0585 0.00000 426 27.1463 0.00000 427 27.2547 0.00000 428 27.3324 0.00000 429 27.3589 0.00000 430 27.4915 0.00000 431 27.5904 0.00000 432 27.6214 0.00000 433 27.6701 0.00000 434 27.7187 0.00000 435 27.8495 0.00000 436 27.9071 0.00000 437 28.0213 0.00000 438 28.0618 0.00000 439 28.0982 0.00000 440 28.2022 0.00000 441 28.2942 0.00000 442 28.3806 0.00000 443 28.4440 0.00000 444 28.4890 0.00000 445 28.5932 0.00000 446 28.6374 0.00000 447 28.7382 0.00000 448 28.8281 0.00000 449 28.8940 0.00000 450 28.9343 0.00000 451 29.0132 0.00000 452 29.0396 0.00000 453 29.1414 0.00000 454 29.2198 0.00000 455 29.2952 0.00000 456 29.3985 0.00000 457 29.4148 0.00000 458 29.5503 0.00000 459 29.5940 0.00000 460 29.6227 0.00000 461 29.7744 0.00000 462 29.8120 0.00000 463 29.8868 0.00000 464 29.9819 0.00000 465 30.0550 0.00000 466 30.1509 0.00000 467 30.1913 0.00000 468 30.2722 0.00000 469 30.3040 0.00000 470 30.3588 0.00000 471 30.4958 0.00000 472 30.5486 0.00000 473 30.6201 0.00000 474 30.6682 0.00000 475 30.7525 0.00000 476 30.7990 0.00000 477 30.8718 0.00000 478 30.9430 0.00000 479 31.0077 0.00000 480 31.0469 0.00000 481 31.1126 0.00000 482 31.1865 0.00000 483 31.2184 0.00000 484 31.2990 0.00000 485 31.3560 0.00000 486 31.4320 0.00000 487 31.4918 0.00000 488 31.5273 0.00000 489 31.6183 0.00000 490 31.6946 0.00000 491 31.7361 0.00000 492 31.7865 0.00000 493 31.9387 0.00000 494 32.0119 0.00000 495 32.0669 0.00000 496 32.0844 0.00000 497 32.2071 0.00000 498 32.2325 0.00000 499 32.2981 0.00000 500 32.3418 0.00000 501 32.4319 0.00000 502 32.5384 0.00000 503 32.5875 0.00000 504 32.6315 0.00000 505 32.7154 0.00000 506 32.7847 0.00000 507 32.8021 0.00000 508 32.8940 0.00000 509 32.9743 0.00000 510 33.0994 0.00000 511 33.1950 0.00000 512 33.2394 0.00000 513 33.2679 0.00000 514 33.3532 0.00000 515 33.3918 0.00000 516 33.4574 0.00000 517 33.5353 0.00000 518 33.6133 0.00000 519 33.6939 0.00000 520 33.7558 0.00000 521 33.8253 0.00000 522 33.8834 0.00000 523 33.9584 0.00000 524 34.0359 0.00000 525 34.0894 0.00000 526 34.1641 0.00000 527 34.1838 0.00000 528 34.2491 0.00000 529 34.3250 0.00000 530 34.4004 0.00000 531 34.4648 0.00000 532 34.5253 0.00000 533 34.5901 0.00000 534 34.6259 0.00000 535 34.6794 0.00000 536 34.7816 0.00000 537 34.9243 0.00000 538 34.9631 0.00000 539 35.0059 0.00000 540 35.0599 0.00000 541 35.1574 0.00000 542 35.1842 0.00000 543 35.2667 0.00000 544 35.3238 0.00000 545 35.3767 0.00000 546 35.4495 0.00000 547 35.5184 0.00000 548 35.5945 0.00000 549 35.6866 0.00000 550 35.7276 0.00000 551 35.7943 0.00000 552 35.8407 0.00000 553 35.9199 0.00000 554 35.9910 0.00000 555 36.0418 0.00000 556 36.0919 0.00000 557 36.1944 0.00000 558 36.2616 0.00000 559 36.2813 0.00000 560 36.3151 0.00000 561 36.4145 0.00000 562 36.4733 0.00000 563 36.5345 0.00000 564 36.5822 0.00000 565 36.7046 0.00000 566 36.7205 0.00000 567 36.8153 0.00000 568 36.9045 0.00000 569 36.9210 0.00000 570 37.0123 0.00000 571 37.0526 0.00000 572 37.1096 0.00000 573 37.1669 0.00000 574 37.2281 0.00000 575 37.2593 0.00000 576 37.3456 0.00000 577 37.4109 0.00000 578 37.4655 0.00000 579 37.5167 0.00000 580 37.5842 0.00000 581 37.6363 0.00000 582 37.6829 0.00000 583 37.8084 0.00000 584 37.8370 0.00000 585 37.9120 0.00000 586 37.9371 0.00000 587 38.0224 0.00000 588 38.0624 0.00000 589 38.1432 0.00000 590 38.1825 0.00000 591 38.2413 0.00000 592 38.2659 0.00000 593 38.3639 0.00000 594 38.4328 0.00000 595 38.5740 0.00000 596 38.6096 0.00000 597 38.7203 0.00000 598 38.8037 0.00000 599 38.8393 0.00000 600 38.8764 0.00000 601 38.9404 0.00000 602 39.0219 0.00000 603 39.0737 0.00000 604 39.1938 0.00000 605 39.2599 0.00000 606 39.4184 0.00000 k-point 8 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -28.3746 2.00000 2 -28.2751 2.00000 3 -28.1294 2.00000 4 -27.9908 2.00000 5 -27.9536 2.00000 6 -27.7745 2.00000 7 -27.6552 2.00000 8 -27.5942 2.00000 9 -27.4681 2.00000 10 -27.3829 2.00000 11 -27.3069 2.00000 12 -27.1601 2.00000 13 -27.0054 2.00000 14 -26.9186 2.00000 15 -26.8060 2.00000 16 -26.5584 2.00000 17 -26.4185 2.00000 18 -26.3214 2.00000 19 -26.1649 2.00000 20 -26.1272 2.00000 21 -26.0501 2.00000 22 -26.0084 2.00000 23 -25.9271 2.00000 24 -25.9138 2.00000 25 -25.8558 2.00000 26 -25.8383 2.00000 27 -25.8075 2.00000 28 -25.6864 2.00000 29 -25.6056 2.00000 30 -25.5981 2.00000 31 -25.5639 2.00000 32 -25.5427 2.00000 33 -25.4983 2.00000 34 -25.4410 2.00000 35 -25.3689 2.00000 36 -24.8808 2.00000 37 -22.7558 2.00000 38 -22.3165 2.00000 39 -15.7980 2.00000 40 -15.7079 2.00000 41 -15.5087 2.00000 42 -15.2212 2.00000 43 -14.8688 2.00000 44 -14.4573 2.00000 45 -14.2456 2.00000 46 -13.8770 2.00000 47 -13.4565 2.00000 48 -13.0154 2.00000 49 -12.6269 2.00000 50 -12.5621 2.00000 51 -12.1426 2.00000 52 -11.7664 2.00000 53 -11.5061 2.00000 54 -11.3863 2.00000 55 -11.0666 2.00000 56 -11.0041 2.00000 57 -10.7778 2.00000 58 -10.6892 2.00000 59 -10.5111 2.00000 60 -10.4695 2.00000 61 -10.3192 2.00000 62 -10.1978 2.00000 63 -10.1633 2.00000 64 -10.1063 2.00000 65 -10.0479 2.00000 66 -9.9126 2.00000 67 -9.8420 2.00000 68 -9.8017 2.00000 69 -9.7385 2.00000 70 -9.6941 2.00000 71 -9.6325 2.00000 72 -9.6047 2.00000 73 -9.5322 2.00000 74 -9.4860 2.00000 75 -9.4706 2.00000 76 -9.3527 2.00000 77 -9.3138 2.00000 78 -9.2282 2.00000 79 -9.1483 2.00000 80 -9.0892 2.00000 81 -9.0293 2.00000 82 -8.9876 2.00000 83 -8.9383 2.00000 84 -8.9068 2.00000 85 -8.8119 2.00000 86 -8.7458 2.00000 87 -8.6346 2.00000 88 -8.5427 2.00000 89 -8.4250 2.00000 90 -8.2436 2.00000 91 -8.0987 2.00000 92 -7.9684 2.00000 93 -7.9408 2.00000 94 -7.2513 2.00000 95 -7.0948 2.00000 96 -7.0102 2.00000 97 -6.8071 2.00000 98 -6.7698 2.00000 99 -6.6076 2.00000 100 -6.5609 2.00000 101 -6.5154 2.00000 102 -6.4394 2.00000 103 -6.3959 2.00000 104 -6.3329 2.00000 105 -6.2895 2.00000 106 -6.2165 2.00000 107 -6.1591 2.00000 108 -6.0964 2.00000 109 -6.0387 2.00000 110 -5.9721 2.00000 111 -5.9532 2.00000 112 -5.9116 2.00000 113 -5.8760 2.00000 114 -5.8235 2.00000 115 -5.7687 2.00000 116 -5.7376 2.00000 117 -5.6993 2.00000 118 -5.6798 2.00000 119 -5.6425 2.00000 120 -5.6147 2.00000 121 -5.5557 2.00000 122 -5.5162 2.00000 123 -5.4877 2.00000 124 -5.4588 2.00000 125 -5.4318 2.00000 126 -5.3389 2.00000 127 -5.3119 2.00000 128 -5.3038 2.00000 129 -5.2454 2.00000 130 -5.2180 2.00000 131 -5.1709 2.00000 132 -5.1510 2.00000 133 -5.1101 2.00000 134 -5.0861 2.00000 135 -5.0765 2.00000 136 -4.9884 2.00000 137 -4.9650 2.00000 138 -4.9133 2.00000 139 -4.8913 2.00000 140 -4.8421 2.00000 141 -4.8245 2.00000 142 -4.8022 2.00000 143 -4.7830 2.00000 144 -4.7321 2.00000 145 -4.7141 2.00000 146 -4.6946 2.00000 147 -4.6542 2.00000 148 -4.6145 2.00000 149 -4.6024 2.00000 150 -4.5456 2.00000 151 -4.4844 2.00000 152 -4.4183 2.00000 153 -4.3375 2.00000 154 -4.3293 2.00000 155 -4.2987 2.00000 156 -4.2067 2.00000 157 -4.1674 2.00000 158 -4.1537 2.00000 159 -4.1149 2.00000 160 -4.0847 2.00000 161 -3.9589 2.00000 162 -3.8661 2.00000 163 -3.5527 2.00000 164 -3.4296 2.00000 165 -3.2533 2.00000 166 -3.0925 2.00000 167 -2.9206 2.00000 168 -2.6059 2.00000 169 -2.5841 2.00000 170 3.5815 0.00000 171 3.6917 0.00000 172 3.9783 0.00000 173 4.1195 0.00000 174 4.3699 0.00000 175 4.5575 0.00000 176 4.6129 0.00000 177 4.7461 0.00000 178 4.9918 0.00000 179 5.2848 0.00000 180 5.4115 0.00000 181 5.6445 0.00000 182 5.7232 0.00000 183 6.0672 0.00000 184 6.1439 0.00000 185 6.3249 0.00000 186 6.4126 0.00000 187 6.5570 0.00000 188 6.7177 0.00000 189 6.8346 0.00000 190 6.9684 0.00000 191 7.0078 0.00000 192 7.1577 0.00000 193 7.2228 0.00000 194 7.3182 0.00000 195 7.5281 0.00000 196 7.5914 0.00000 197 7.7861 0.00000 198 7.8292 0.00000 199 7.9929 0.00000 200 8.0710 0.00000 201 8.1532 0.00000 202 8.2563 0.00000 203 8.3817 0.00000 204 8.4328 0.00000 205 8.4959 0.00000 206 8.5143 0.00000 207 8.6034 0.00000 208 8.6889 0.00000 209 8.7906 0.00000 210 8.8487 0.00000 211 8.9140 0.00000 212 8.9853 0.00000 213 9.1007 0.00000 214 9.1611 0.00000 215 9.2234 0.00000 216 9.3977 0.00000 217 9.4427 0.00000 218 9.4792 0.00000 219 9.5264 0.00000 220 9.5941 0.00000 221 9.7227 0.00000 222 9.8071 0.00000 223 9.8612 0.00000 224 9.9421 0.00000 225 9.9970 0.00000 226 10.2103 0.00000 227 10.2693 0.00000 228 10.3079 0.00000 229 10.4065 0.00000 230 10.5072 0.00000 231 10.6356 0.00000 232 10.6451 0.00000 233 10.7135 0.00000 234 10.7923 0.00000 235 10.9055 0.00000 236 10.9466 0.00000 237 11.0614 0.00000 238 11.1862 0.00000 239 11.2206 0.00000 240 11.2933 0.00000 241 11.3486 0.00000 242 11.4251 0.00000 243 11.4876 0.00000 244 11.5428 0.00000 245 11.6671 0.00000 246 11.7344 0.00000 247 11.8179 0.00000 248 12.0051 0.00000 249 12.0631 0.00000 250 12.1880 0.00000 251 12.2775 0.00000 252 12.3535 0.00000 253 12.5092 0.00000 254 12.6104 0.00000 255 12.7447 0.00000 256 12.8804 0.00000 257 12.9739 0.00000 258 13.0232 0.00000 259 13.1369 0.00000 260 13.3009 0.00000 261 13.3692 0.00000 262 13.4674 0.00000 263 13.5142 0.00000 264 13.6162 0.00000 265 13.7903 0.00000 266 13.9346 0.00000 267 14.1123 0.00000 268 14.2194 0.00000 269 14.3086 0.00000 270 14.3539 0.00000 271 14.5064 0.00000 272 14.6031 0.00000 273 14.6700 0.00000 274 14.7613 0.00000 275 14.8560 0.00000 276 14.9859 0.00000 277 15.0523 0.00000 278 15.2033 0.00000 279 15.3095 0.00000 280 15.4391 0.00000 281 15.4875 0.00000 282 15.5475 0.00000 283 15.6684 0.00000 284 15.7045 0.00000 285 15.8461 0.00000 286 15.8859 0.00000 287 15.9759 0.00000 288 16.1188 0.00000 289 16.1931 0.00000 290 16.3345 0.00000 291 16.4645 0.00000 292 16.5142 0.00000 293 16.6331 0.00000 294 16.6941 0.00000 295 16.7490 0.00000 296 16.8639 0.00000 297 16.9290 0.00000 298 17.0267 0.00000 299 17.1316 0.00000 300 17.1858 0.00000 301 17.3332 0.00000 302 17.3550 0.00000 303 17.4675 0.00000 304 17.5388 0.00000 305 17.6116 0.00000 306 17.7490 0.00000 307 17.8246 0.00000 308 17.8961 0.00000 309 18.0273 0.00000 310 18.0485 0.00000 311 18.1812 0.00000 312 18.2045 0.00000 313 18.3151 0.00000 314 18.3953 0.00000 315 18.4968 0.00000 316 18.5461 0.00000 317 18.6610 0.00000 318 18.7072 0.00000 319 18.8012 0.00000 320 18.9261 0.00000 321 18.9947 0.00000 322 19.0469 0.00000 323 19.0904 0.00000 324 19.1976 0.00000 325 19.3103 0.00000 326 19.3747 0.00000 327 19.4455 0.00000 328 19.5557 0.00000 329 19.6254 0.00000 330 19.6953 0.00000 331 19.8515 0.00000 332 19.8848 0.00000 333 19.9737 0.00000 334 20.0884 0.00000 335 20.1991 0.00000 336 20.2146 0.00000 337 20.2311 0.00000 338 20.3702 0.00000 339 20.4553 0.00000 340 20.5661 0.00000 341 20.6125 0.00000 342 20.6748 0.00000 343 20.7437 0.00000 344 20.8194 0.00000 345 20.9941 0.00000 346 21.0183 0.00000 347 21.1062 0.00000 348 21.1720 0.00000 349 21.2346 0.00000 350 21.2973 0.00000 351 21.4252 0.00000 352 21.4862 0.00000 353 21.5330 0.00000 354 21.6166 0.00000 355 21.6586 0.00000 356 21.7551 0.00000 357 21.8464 0.00000 358 21.9417 0.00000 359 21.9623 0.00000 360 22.0715 0.00000 361 22.1643 0.00000 362 22.1928 0.00000 363 22.2719 0.00000 364 22.4258 0.00000 365 22.4529 0.00000 366 22.5528 0.00000 367 22.6342 0.00000 368 22.7527 0.00000 369 22.8297 0.00000 370 22.8782 0.00000 371 22.9340 0.00000 372 23.0386 0.00000 373 23.1368 0.00000 374 23.1835 0.00000 375 23.2240 0.00000 376 23.3623 0.00000 377 23.4207 0.00000 378 23.4827 0.00000 379 23.5507 0.00000 380 23.5995 0.00000 381 23.7735 0.00000 382 23.8061 0.00000 383 23.8941 0.00000 384 23.9454 0.00000 385 23.9824 0.00000 386 24.0695 0.00000 387 24.1571 0.00000 388 24.2531 0.00000 389 24.3440 0.00000 390 24.3670 0.00000 391 24.4486 0.00000 392 24.4941 0.00000 393 24.5935 0.00000 394 24.6979 0.00000 395 24.7338 0.00000 396 24.8247 0.00000 397 24.8680 0.00000 398 24.9264 0.00000 399 25.0137 0.00000 400 25.1651 0.00000 401 25.1999 0.00000 402 25.2806 0.00000 403 25.4448 0.00000 404 25.4779 0.00000 405 25.5238 0.00000 406 25.5984 0.00000 407 25.6443 0.00000 408 25.7557 0.00000 409 25.8297 0.00000 410 25.9157 0.00000 411 25.9503 0.00000 412 25.9968 0.00000 413 26.0691 0.00000 414 26.1716 0.00000 415 26.2968 0.00000 416 26.3719 0.00000 417 26.4471 0.00000 418 26.5520 0.00000 419 26.6176 0.00000 420 26.6645 0.00000 421 26.8059 0.00000 422 26.9056 0.00000 423 27.0251 0.00000 424 27.0643 0.00000 425 27.1614 0.00000 426 27.2146 0.00000 427 27.2703 0.00000 428 27.3426 0.00000 429 27.4043 0.00000 430 27.4604 0.00000 431 27.5511 0.00000 432 27.6124 0.00000 433 27.6961 0.00000 434 27.7710 0.00000 435 27.8256 0.00000 436 27.9478 0.00000 437 27.9858 0.00000 438 28.0631 0.00000 439 28.1902 0.00000 440 28.2280 0.00000 441 28.3117 0.00000 442 28.3694 0.00000 443 28.4323 0.00000 444 28.5667 0.00000 445 28.6001 0.00000 446 28.7023 0.00000 447 28.7527 0.00000 448 28.8578 0.00000 449 28.8803 0.00000 450 28.9679 0.00000 451 29.0478 0.00000 452 29.1234 0.00000 453 29.2078 0.00000 454 29.3009 0.00000 455 29.3383 0.00000 456 29.3996 0.00000 457 29.4558 0.00000 458 29.5108 0.00000 459 29.5999 0.00000 460 29.6657 0.00000 461 29.7231 0.00000 462 29.7803 0.00000 463 29.7954 0.00000 464 29.9441 0.00000 465 29.9612 0.00000 466 30.1019 0.00000 467 30.1723 0.00000 468 30.2204 0.00000 469 30.2769 0.00000 470 30.3349 0.00000 471 30.4199 0.00000 472 30.4642 0.00000 473 30.5462 0.00000 474 30.6392 0.00000 475 30.6676 0.00000 476 30.7557 0.00000 477 30.7764 0.00000 478 30.8840 0.00000 479 30.9654 0.00000 480 31.0978 0.00000 481 31.1311 0.00000 482 31.1989 0.00000 483 31.2418 0.00000 484 31.3697 0.00000 485 31.4068 0.00000 486 31.4498 0.00000 487 31.5037 0.00000 488 31.6071 0.00000 489 31.6439 0.00000 490 31.7443 0.00000 491 31.7964 0.00000 492 31.8823 0.00000 493 31.9163 0.00000 494 31.9846 0.00000 495 32.0698 0.00000 496 32.1246 0.00000 497 32.2109 0.00000 498 32.2580 0.00000 499 32.3787 0.00000 500 32.3971 0.00000 501 32.4945 0.00000 502 32.5581 0.00000 503 32.5847 0.00000 504 32.6849 0.00000 505 32.7693 0.00000 506 32.7905 0.00000 507 32.8811 0.00000 508 32.9331 0.00000 509 32.9566 0.00000 510 33.0322 0.00000 511 33.1467 0.00000 512 33.1929 0.00000 513 33.2357 0.00000 514 33.3095 0.00000 515 33.3436 0.00000 516 33.4543 0.00000 517 33.5087 0.00000 518 33.6083 0.00000 519 33.6338 0.00000 520 33.7008 0.00000 521 33.7935 0.00000 522 33.8556 0.00000 523 33.9172 0.00000 524 33.9648 0.00000 525 34.0810 0.00000 526 34.1144 0.00000 527 34.2182 0.00000 528 34.3142 0.00000 529 34.3680 0.00000 530 34.3958 0.00000 531 34.4556 0.00000 532 34.5194 0.00000 533 34.6159 0.00000 534 34.7294 0.00000 535 34.7756 0.00000 536 34.8293 0.00000 537 34.8503 0.00000 538 34.9195 0.00000 539 34.9541 0.00000 540 35.0657 0.00000 541 35.1263 0.00000 542 35.1496 0.00000 543 35.2119 0.00000 544 35.3060 0.00000 545 35.3715 0.00000 546 35.4402 0.00000 547 35.5288 0.00000 548 35.5858 0.00000 549 35.6733 0.00000 550 35.7306 0.00000 551 35.8254 0.00000 552 35.8594 0.00000 553 35.8987 0.00000 554 35.9543 0.00000 555 36.0281 0.00000 556 36.0741 0.00000 557 36.1724 0.00000 558 36.2399 0.00000 559 36.2940 0.00000 560 36.3827 0.00000 561 36.4283 0.00000 562 36.4496 0.00000 563 36.5004 0.00000 564 36.6402 0.00000 565 36.7195 0.00000 566 36.7632 0.00000 567 36.8250 0.00000 568 36.8663 0.00000 569 36.9847 0.00000 570 37.0086 0.00000 571 37.1078 0.00000 572 37.1461 0.00000 573 37.2023 0.00000 574 37.2515 0.00000 575 37.3141 0.00000 576 37.3821 0.00000 577 37.4116 0.00000 578 37.5048 0.00000 579 37.5771 0.00000 580 37.6167 0.00000 581 37.6739 0.00000 582 37.7541 0.00000 583 37.7985 0.00000 584 37.8469 0.00000 585 37.9144 0.00000 586 37.9393 0.00000 587 38.0333 0.00000 588 38.1010 0.00000 589 38.1655 0.00000 590 38.2292 0.00000 591 38.2928 0.00000 592 38.3652 0.00000 593 38.4009 0.00000 594 38.4745 0.00000 595 38.5168 0.00000 596 38.6308 0.00000 597 38.6969 0.00000 598 38.7414 0.00000 599 38.8837 0.00000 600 38.9050 0.00000 601 38.9447 0.00000 602 39.0155 0.00000 603 39.0375 0.00000 604 39.1665 0.00000 605 39.3161 0.00000 606 39.4415 0.00000 k-point 9 : -0.3333 0.0000 0.3333 band No. band energies occupation 1 -28.3761 2.00000 2 -28.2748 2.00000 3 -28.1245 2.00000 4 -27.9966 2.00000 5 -27.9538 2.00000 6 -27.7708 2.00000 7 -27.6580 2.00000 8 -27.5873 2.00000 9 -27.4765 2.00000 10 -27.3677 2.00000 11 -27.3232 2.00000 12 -27.1595 2.00000 13 -27.0028 2.00000 14 -26.9197 2.00000 15 -26.8053 2.00000 16 -26.5592 2.00000 17 -26.4139 2.00000 18 -26.3230 2.00000 19 -26.1650 2.00000 20 -26.1297 2.00000 21 -26.0499 2.00000 22 -26.0083 2.00000 23 -25.9288 2.00000 24 -25.9114 2.00000 25 -25.8558 2.00000 26 -25.8363 2.00000 27 -25.8080 2.00000 28 -25.6871 2.00000 29 -25.6049 2.00000 30 -25.5978 2.00000 31 -25.5642 2.00000 32 -25.5440 2.00000 33 -25.4982 2.00000 34 -25.4410 2.00000 35 -25.3682 2.00000 36 -24.8807 2.00000 37 -22.7558 2.00000 38 -22.3165 2.00000 39 -15.8044 2.00000 40 -15.6986 2.00000 41 -15.5024 2.00000 42 -15.2380 2.00000 43 -14.8553 2.00000 44 -14.4618 2.00000 45 -14.2566 2.00000 46 -13.8589 2.00000 47 -13.4752 2.00000 48 -13.0024 2.00000 49 -12.6294 2.00000 50 -12.5717 2.00000 51 -12.1378 2.00000 52 -11.7593 2.00000 53 -11.5010 2.00000 54 -11.3751 2.00000 55 -11.0656 2.00000 56 -11.0190 2.00000 57 -10.7848 2.00000 58 -10.6913 2.00000 59 -10.4875 2.00000 60 -10.4511 2.00000 61 -10.3471 2.00000 62 -10.2164 2.00000 63 -10.1540 2.00000 64 -10.1027 2.00000 65 -10.0505 2.00000 66 -9.8875 2.00000 67 -9.8745 2.00000 68 -9.7957 2.00000 69 -9.7304 2.00000 70 -9.7183 2.00000 71 -9.6170 2.00000 72 -9.5993 2.00000 73 -9.5730 2.00000 74 -9.5078 2.00000 75 -9.4146 2.00000 76 -9.3400 2.00000 77 -9.3049 2.00000 78 -9.2333 2.00000 79 -9.1551 2.00000 80 -9.1015 2.00000 81 -9.0741 2.00000 82 -8.9894 2.00000 83 -8.9236 2.00000 84 -8.8642 2.00000 85 -8.8378 2.00000 86 -8.7504 2.00000 87 -8.6086 2.00000 88 -8.5336 2.00000 89 -8.4344 2.00000 90 -8.2476 2.00000 91 -8.0899 2.00000 92 -7.9809 2.00000 93 -7.9345 2.00000 94 -7.2551 2.00000 95 -7.0956 2.00000 96 -6.9809 2.00000 97 -6.8159 2.00000 98 -6.7513 2.00000 99 -6.6245 2.00000 100 -6.5573 2.00000 101 -6.5295 2.00000 102 -6.4823 2.00000 103 -6.3752 2.00000 104 -6.3413 2.00000 105 -6.2948 2.00000 106 -6.2139 2.00000 107 -6.1432 2.00000 108 -6.0666 2.00000 109 -6.0475 2.00000 110 -5.9788 2.00000 111 -5.9472 2.00000 112 -5.9205 2.00000 113 -5.9000 2.00000 114 -5.8091 2.00000 115 -5.7734 2.00000 116 -5.7155 2.00000 117 -5.7083 2.00000 118 -5.6654 2.00000 119 -5.6434 2.00000 120 -5.6133 2.00000 121 -5.5732 2.00000 122 -5.5381 2.00000 123 -5.4747 2.00000 124 -5.4481 2.00000 125 -5.4152 2.00000 126 -5.3614 2.00000 127 -5.3191 2.00000 128 -5.2812 2.00000 129 -5.2386 2.00000 130 -5.2061 2.00000 131 -5.1816 2.00000 132 -5.1629 2.00000 133 -5.1238 2.00000 134 -5.0821 2.00000 135 -5.0634 2.00000 136 -5.0005 2.00000 137 -4.9771 2.00000 138 -4.9143 2.00000 139 -4.8643 2.00000 140 -4.8383 2.00000 141 -4.8173 2.00000 142 -4.7971 2.00000 143 -4.7621 2.00000 144 -4.7435 2.00000 145 -4.7191 2.00000 146 -4.6859 2.00000 147 -4.6650 2.00000 148 -4.6375 2.00000 149 -4.6226 2.00000 150 -4.5481 2.00000 151 -4.4948 2.00000 152 -4.4069 2.00000 153 -4.3377 2.00000 154 -4.3142 2.00000 155 -4.2929 2.00000 156 -4.2326 2.00000 157 -4.1727 2.00000 158 -4.1646 2.00000 159 -4.1117 2.00000 160 -4.0444 2.00000 161 -3.9900 2.00000 162 -3.8433 2.00000 163 -3.5514 2.00000 164 -3.4216 2.00000 165 -3.2562 2.00000 166 -3.0797 2.00000 167 -2.9331 2.00000 168 -2.6045 2.00000 169 -2.5857 2.00000 170 3.5909 0.00000 171 3.6780 0.00000 172 3.9466 0.00000 173 4.0572 0.00000 174 4.4189 0.00000 175 4.5829 0.00000 176 4.6246 0.00000 177 4.7641 0.00000 178 5.0142 0.00000 179 5.2954 0.00000 180 5.4006 0.00000 181 5.6226 0.00000 182 5.7845 0.00000 183 5.9782 0.00000 184 6.1651 0.00000 185 6.2873 0.00000 186 6.3367 0.00000 187 6.6367 0.00000 188 6.6718 0.00000 189 6.7293 0.00000 190 7.0546 0.00000 191 7.0988 0.00000 192 7.1890 0.00000 193 7.2869 0.00000 194 7.3934 0.00000 195 7.5370 0.00000 196 7.6074 0.00000 197 7.7833 0.00000 198 7.8873 0.00000 199 7.9420 0.00000 200 8.0154 0.00000 201 8.0672 0.00000 202 8.1938 0.00000 203 8.2833 0.00000 204 8.3873 0.00000 205 8.4169 0.00000 206 8.5326 0.00000 207 8.6404 0.00000 208 8.6903 0.00000 209 8.7766 0.00000 210 8.8962 0.00000 211 8.9808 0.00000 212 9.0222 0.00000 213 9.1260 0.00000 214 9.1850 0.00000 215 9.2446 0.00000 216 9.3159 0.00000 217 9.3669 0.00000 218 9.4565 0.00000 219 9.5950 0.00000 220 9.6163 0.00000 221 9.7303 0.00000 222 9.8212 0.00000 223 9.9468 0.00000 224 9.9720 0.00000 225 10.0916 0.00000 226 10.1533 0.00000 227 10.2071 0.00000 228 10.3871 0.00000 229 10.4122 0.00000 230 10.5230 0.00000 231 10.5893 0.00000 232 10.6907 0.00000 233 10.7228 0.00000 234 10.7878 0.00000 235 10.8869 0.00000 236 10.9693 0.00000 237 11.0737 0.00000 238 11.1043 0.00000 239 11.1962 0.00000 240 11.2368 0.00000 241 11.3467 0.00000 242 11.4516 0.00000 243 11.5183 0.00000 244 11.5793 0.00000 245 11.6643 0.00000 246 11.7785 0.00000 247 11.8286 0.00000 248 11.9809 0.00000 249 12.0277 0.00000 250 12.1428 0.00000 251 12.2306 0.00000 252 12.3035 0.00000 253 12.4629 0.00000 254 12.5953 0.00000 255 12.6922 0.00000 256 12.8515 0.00000 257 12.9525 0.00000 258 13.0140 0.00000 259 13.0995 0.00000 260 13.2588 0.00000 261 13.3867 0.00000 262 13.4311 0.00000 263 13.6446 0.00000 264 13.6908 0.00000 265 13.8577 0.00000 266 13.9297 0.00000 267 14.0821 0.00000 268 14.2110 0.00000 269 14.2753 0.00000 270 14.4095 0.00000 271 14.4957 0.00000 272 14.5532 0.00000 273 14.6617 0.00000 274 14.7224 0.00000 275 14.8840 0.00000 276 14.9877 0.00000 277 15.0521 0.00000 278 15.1737 0.00000 279 15.2765 0.00000 280 15.3918 0.00000 281 15.4499 0.00000 282 15.6409 0.00000 283 15.7014 0.00000 284 15.7699 0.00000 285 15.8432 0.00000 286 16.0000 0.00000 287 16.0395 0.00000 288 16.1616 0.00000 289 16.2418 0.00000 290 16.2818 0.00000 291 16.4623 0.00000 292 16.4658 0.00000 293 16.5858 0.00000 294 16.6989 0.00000 295 16.7694 0.00000 296 16.8329 0.00000 297 16.9770 0.00000 298 17.0738 0.00000 299 17.1271 0.00000 300 17.2455 0.00000 301 17.2890 0.00000 302 17.3449 0.00000 303 17.4898 0.00000 304 17.5754 0.00000 305 17.6703 0.00000 306 17.7270 0.00000 307 17.7922 0.00000 308 17.9065 0.00000 309 18.0126 0.00000 310 18.1031 0.00000 311 18.1587 0.00000 312 18.2651 0.00000 313 18.3310 0.00000 314 18.4508 0.00000 315 18.5392 0.00000 316 18.5875 0.00000 317 18.6854 0.00000 318 18.7545 0.00000 319 18.8210 0.00000 320 18.8915 0.00000 321 18.9358 0.00000 322 19.0357 0.00000 323 19.1008 0.00000 324 19.1828 0.00000 325 19.2420 0.00000 326 19.3369 0.00000 327 19.4554 0.00000 328 19.5135 0.00000 329 19.5806 0.00000 330 19.6628 0.00000 331 19.8463 0.00000 332 19.8867 0.00000 333 19.9640 0.00000 334 20.0856 0.00000 335 20.1379 0.00000 336 20.1981 0.00000 337 20.2729 0.00000 338 20.4075 0.00000 339 20.4544 0.00000 340 20.5265 0.00000 341 20.6458 0.00000 342 20.6858 0.00000 343 20.7256 0.00000 344 20.7628 0.00000 345 20.8908 0.00000 346 20.9152 0.00000 347 21.0599 0.00000 348 21.1886 0.00000 349 21.2092 0.00000 350 21.3002 0.00000 351 21.3559 0.00000 352 21.4675 0.00000 353 21.5077 0.00000 354 21.6620 0.00000 355 21.6999 0.00000 356 21.7647 0.00000 357 21.8439 0.00000 358 21.9362 0.00000 359 21.9679 0.00000 360 22.0289 0.00000 361 22.1517 0.00000 362 22.2097 0.00000 363 22.3048 0.00000 364 22.3916 0.00000 365 22.4786 0.00000 366 22.5883 0.00000 367 22.6172 0.00000 368 22.7339 0.00000 369 22.8150 0.00000 370 22.8705 0.00000 371 22.9882 0.00000 372 23.0098 0.00000 373 23.1190 0.00000 374 23.1584 0.00000 375 23.2525 0.00000 376 23.2787 0.00000 377 23.3455 0.00000 378 23.3969 0.00000 379 23.5350 0.00000 380 23.6187 0.00000 381 23.7226 0.00000 382 23.7837 0.00000 383 23.8259 0.00000 384 23.9137 0.00000 385 24.0230 0.00000 386 24.0824 0.00000 387 24.1924 0.00000 388 24.2301 0.00000 389 24.2951 0.00000 390 24.4077 0.00000 391 24.4592 0.00000 392 24.5567 0.00000 393 24.6185 0.00000 394 24.6724 0.00000 395 24.7338 0.00000 396 24.8258 0.00000 397 24.9057 0.00000 398 24.9825 0.00000 399 25.1233 0.00000 400 25.1597 0.00000 401 25.1996 0.00000 402 25.2681 0.00000 403 25.3808 0.00000 404 25.4719 0.00000 405 25.5548 0.00000 406 25.6094 0.00000 407 25.6689 0.00000 408 25.7772 0.00000 409 25.8995 0.00000 410 25.9286 0.00000 411 26.0486 0.00000 412 26.1200 0.00000 413 26.1676 0.00000 414 26.3053 0.00000 415 26.3877 0.00000 416 26.4229 0.00000 417 26.5551 0.00000 418 26.6104 0.00000 419 26.6407 0.00000 420 26.6985 0.00000 421 26.8334 0.00000 422 26.8632 0.00000 423 26.9441 0.00000 424 27.0540 0.00000 425 27.1277 0.00000 426 27.1517 0.00000 427 27.2282 0.00000 428 27.3035 0.00000 429 27.4669 0.00000 430 27.5305 0.00000 431 27.5840 0.00000 432 27.6165 0.00000 433 27.6996 0.00000 434 27.7765 0.00000 435 27.8561 0.00000 436 27.9031 0.00000 437 27.9619 0.00000 438 28.0354 0.00000 439 28.1149 0.00000 440 28.2125 0.00000 441 28.2708 0.00000 442 28.3351 0.00000 443 28.4067 0.00000 444 28.4351 0.00000 445 28.5981 0.00000 446 28.6417 0.00000 447 28.6984 0.00000 448 28.7938 0.00000 449 28.8837 0.00000 450 28.9570 0.00000 451 29.0147 0.00000 452 29.0941 0.00000 453 29.1054 0.00000 454 29.2107 0.00000 455 29.2723 0.00000 456 29.3249 0.00000 457 29.4255 0.00000 458 29.5323 0.00000 459 29.6028 0.00000 460 29.6788 0.00000 461 29.7715 0.00000 462 29.8006 0.00000 463 29.8403 0.00000 464 29.9611 0.00000 465 30.0214 0.00000 466 30.0972 0.00000 467 30.1520 0.00000 468 30.2417 0.00000 469 30.3118 0.00000 470 30.3639 0.00000 471 30.4624 0.00000 472 30.5245 0.00000 473 30.5622 0.00000 474 30.6525 0.00000 475 30.7258 0.00000 476 30.8379 0.00000 477 30.9453 0.00000 478 30.9705 0.00000 479 31.0137 0.00000 480 31.0711 0.00000 481 31.1496 0.00000 482 31.1714 0.00000 483 31.2997 0.00000 484 31.3571 0.00000 485 31.4057 0.00000 486 31.4583 0.00000 487 31.5287 0.00000 488 31.5862 0.00000 489 31.6153 0.00000 490 31.6880 0.00000 491 31.8063 0.00000 492 31.8461 0.00000 493 31.8809 0.00000 494 31.9843 0.00000 495 32.0393 0.00000 496 32.0960 0.00000 497 32.1698 0.00000 498 32.2191 0.00000 499 32.3157 0.00000 500 32.3632 0.00000 501 32.4473 0.00000 502 32.5591 0.00000 503 32.5988 0.00000 504 32.7134 0.00000 505 32.7796 0.00000 506 32.7946 0.00000 507 32.8261 0.00000 508 32.9056 0.00000 509 32.9856 0.00000 510 33.1245 0.00000 511 33.1570 0.00000 512 33.2302 0.00000 513 33.2679 0.00000 514 33.3414 0.00000 515 33.4354 0.00000 516 33.4767 0.00000 517 33.5137 0.00000 518 33.5775 0.00000 519 33.6642 0.00000 520 33.6738 0.00000 521 33.8280 0.00000 522 33.8709 0.00000 523 33.9279 0.00000 524 34.0177 0.00000 525 34.0658 0.00000 526 34.1589 0.00000 527 34.2485 0.00000 528 34.2901 0.00000 529 34.3285 0.00000 530 34.4306 0.00000 531 34.4516 0.00000 532 34.5036 0.00000 533 34.6003 0.00000 534 34.6551 0.00000 535 34.7465 0.00000 536 34.8085 0.00000 537 34.8515 0.00000 538 34.9247 0.00000 539 34.9756 0.00000 540 35.0347 0.00000 541 35.0821 0.00000 542 35.1369 0.00000 543 35.2423 0.00000 544 35.3771 0.00000 545 35.4411 0.00000 546 35.4856 0.00000 547 35.5234 0.00000 548 35.5847 0.00000 549 35.6742 0.00000 550 35.7536 0.00000 551 35.8321 0.00000 552 35.8813 0.00000 553 35.9244 0.00000 554 35.9715 0.00000 555 36.0352 0.00000 556 36.1254 0.00000 557 36.1979 0.00000 558 36.2082 0.00000 559 36.2419 0.00000 560 36.3614 0.00000 561 36.4341 0.00000 562 36.4792 0.00000 563 36.5179 0.00000 564 36.5731 0.00000 565 36.6463 0.00000 566 36.7101 0.00000 567 36.7770 0.00000 568 36.8365 0.00000 569 36.8991 0.00000 570 36.9699 0.00000 571 37.0093 0.00000 572 37.1106 0.00000 573 37.2040 0.00000 574 37.2390 0.00000 575 37.2581 0.00000 576 37.3213 0.00000 577 37.4030 0.00000 578 37.4395 0.00000 579 37.5318 0.00000 580 37.5772 0.00000 581 37.6040 0.00000 582 37.6459 0.00000 583 37.7400 0.00000 584 37.7763 0.00000 585 37.8801 0.00000 586 37.9753 0.00000 587 38.0143 0.00000 588 38.0476 0.00000 589 38.1100 0.00000 590 38.1981 0.00000 591 38.3096 0.00000 592 38.3346 0.00000 593 38.4485 0.00000 594 38.4714 0.00000 595 38.5572 0.00000 596 38.5825 0.00000 597 38.6496 0.00000 598 38.7413 0.00000 599 38.8234 0.00000 600 38.8535 0.00000 601 39.0066 0.00000 602 39.0720 0.00000 603 39.1217 0.00000 604 39.2169 0.00000 605 39.2828 0.00000 606 39.3590 0.00000 k-point 10 : 0.0000 -0.3333 0.3333 band No. band energies occupation 1 -28.3938 2.00000 2 -28.2531 2.00000 3 -28.1233 2.00000 4 -27.9917 2.00000 5 -27.9538 2.00000 6 -27.7818 2.00000 7 -27.6628 2.00000 8 -27.5956 2.00000 9 -27.4622 2.00000 10 -27.3599 2.00000 11 -27.3054 2.00000 12 -27.1951 2.00000 13 -26.9930 2.00000 14 -26.9194 2.00000 15 -26.8064 2.00000 16 -26.5614 2.00000 17 -26.4171 2.00000 18 -26.3230 2.00000 19 -26.1593 2.00000 20 -26.1272 2.00000 21 -26.0420 2.00000 22 -26.0132 2.00000 23 -25.9311 2.00000 24 -25.9091 2.00000 25 -25.8560 2.00000 26 -25.8385 2.00000 27 -25.8142 2.00000 28 -25.6854 2.00000 29 -25.6047 2.00000 30 -25.5996 2.00000 31 -25.5646 2.00000 32 -25.5449 2.00000 33 -25.4934 2.00000 34 -25.4407 2.00000 35 -25.3680 2.00000 36 -24.8807 2.00000 37 -22.7557 2.00000 38 -22.3166 2.00000 39 -15.8033 2.00000 40 -15.6915 2.00000 41 -15.5150 2.00000 42 -15.2348 2.00000 43 -14.8669 2.00000 44 -14.4597 2.00000 45 -14.2291 2.00000 46 -13.8934 2.00000 47 -13.4618 2.00000 48 -12.9956 2.00000 49 -12.6322 2.00000 50 -12.5484 2.00000 51 -12.1716 2.00000 52 -11.7657 2.00000 53 -11.5263 2.00000 54 -11.3514 2.00000 55 -11.0772 2.00000 56 -10.9800 2.00000 57 -10.7965 2.00000 58 -10.6785 2.00000 59 -10.4922 2.00000 60 -10.4505 2.00000 61 -10.3192 2.00000 62 -10.2181 2.00000 63 -10.1486 2.00000 64 -10.0897 2.00000 65 -10.0737 2.00000 66 -9.8910 2.00000 67 -9.8323 2.00000 68 -9.8002 2.00000 69 -9.7490 2.00000 70 -9.7388 2.00000 71 -9.6342 2.00000 72 -9.6005 2.00000 73 -9.5508 2.00000 74 -9.4953 2.00000 75 -9.4502 2.00000 76 -9.3750 2.00000 77 -9.3067 2.00000 78 -9.2165 2.00000 79 -9.1914 2.00000 80 -9.1322 2.00000 81 -8.9902 2.00000 82 -8.9754 2.00000 83 -8.9151 2.00000 84 -8.8754 2.00000 85 -8.8386 2.00000 86 -8.7663 2.00000 87 -8.6271 2.00000 88 -8.4915 2.00000 89 -8.4337 2.00000 90 -8.2462 2.00000 91 -8.0909 2.00000 92 -7.9816 2.00000 93 -7.9435 2.00000 94 -7.2605 2.00000 95 -7.1183 2.00000 96 -6.9532 2.00000 97 -6.8488 2.00000 98 -6.7658 2.00000 99 -6.5750 2.00000 100 -6.5517 2.00000 101 -6.5085 2.00000 102 -6.4314 2.00000 103 -6.3990 2.00000 104 -6.3549 2.00000 105 -6.2917 2.00000 106 -6.2156 2.00000 107 -6.1812 2.00000 108 -6.0996 2.00000 109 -6.0345 2.00000 110 -6.0252 2.00000 111 -5.9564 2.00000 112 -5.9117 2.00000 113 -5.8855 2.00000 114 -5.8471 2.00000 115 -5.7940 2.00000 116 -5.7465 2.00000 117 -5.6920 2.00000 118 -5.6480 2.00000 119 -5.6172 2.00000 120 -5.6089 2.00000 121 -5.5714 2.00000 122 -5.5074 2.00000 123 -5.4943 2.00000 124 -5.4572 2.00000 125 -5.3935 2.00000 126 -5.3554 2.00000 127 -5.3332 2.00000 128 -5.2863 2.00000 129 -5.2218 2.00000 130 -5.2075 2.00000 131 -5.1858 2.00000 132 -5.1642 2.00000 133 -5.0870 2.00000 134 -5.0580 2.00000 135 -5.0248 2.00000 136 -5.0033 2.00000 137 -4.9629 2.00000 138 -4.9409 2.00000 139 -4.8644 2.00000 140 -4.8582 2.00000 141 -4.8409 2.00000 142 -4.8133 2.00000 143 -4.7819 2.00000 144 -4.7477 2.00000 145 -4.7300 2.00000 146 -4.6874 2.00000 147 -4.6624 2.00000 148 -4.6382 2.00000 149 -4.5809 2.00000 150 -4.5517 2.00000 151 -4.4636 2.00000 152 -4.3824 2.00000 153 -4.3565 2.00000 154 -4.3142 2.00000 155 -4.3003 2.00000 156 -4.2240 2.00000 157 -4.1853 2.00000 158 -4.1625 2.00000 159 -4.1232 2.00000 160 -4.0721 2.00000 161 -3.9688 2.00000 162 -3.8588 2.00000 163 -3.5317 2.00000 164 -3.4381 2.00000 165 -3.2244 2.00000 166 -3.1023 2.00000 167 -2.9287 2.00000 168 -2.6099 2.00000 169 -2.5743 2.00000 170 3.5398 0.00000 171 3.6375 0.00000 172 4.0221 0.00000 173 4.1195 0.00000 174 4.4434 0.00000 175 4.5401 0.00000 176 4.6830 0.00000 177 4.7658 0.00000 178 4.9386 0.00000 179 5.2799 0.00000 180 5.4608 0.00000 181 5.5946 0.00000 182 5.6965 0.00000 183 6.0428 0.00000 184 6.0960 0.00000 185 6.2934 0.00000 186 6.3646 0.00000 187 6.6167 0.00000 188 6.6837 0.00000 189 6.9062 0.00000 190 6.9988 0.00000 191 7.0984 0.00000 192 7.1562 0.00000 193 7.2034 0.00000 194 7.3723 0.00000 195 7.4410 0.00000 196 7.5896 0.00000 197 7.7387 0.00000 198 7.8505 0.00000 199 7.9701 0.00000 200 8.0645 0.00000 201 8.1436 0.00000 202 8.1891 0.00000 203 8.2252 0.00000 204 8.4086 0.00000 205 8.4350 0.00000 206 8.5344 0.00000 207 8.5837 0.00000 208 8.6926 0.00000 209 8.8256 0.00000 210 8.8742 0.00000 211 8.9439 0.00000 212 9.0599 0.00000 213 9.1414 0.00000 214 9.1995 0.00000 215 9.3044 0.00000 216 9.3388 0.00000 217 9.4341 0.00000 218 9.5095 0.00000 219 9.5588 0.00000 220 9.6743 0.00000 221 9.7623 0.00000 222 9.8137 0.00000 223 9.8882 0.00000 224 9.9779 0.00000 225 10.0841 0.00000 226 10.1674 0.00000 227 10.2193 0.00000 228 10.3275 0.00000 229 10.3961 0.00000 230 10.4662 0.00000 231 10.6231 0.00000 232 10.6417 0.00000 233 10.7004 0.00000 234 10.8470 0.00000 235 10.8749 0.00000 236 10.9618 0.00000 237 11.1253 0.00000 238 11.1804 0.00000 239 11.2214 0.00000 240 11.3316 0.00000 241 11.3876 0.00000 242 11.4849 0.00000 243 11.5221 0.00000 244 11.6054 0.00000 245 11.6543 0.00000 246 11.7584 0.00000 247 11.8382 0.00000 248 11.9247 0.00000 249 12.0307 0.00000 250 12.1514 0.00000 251 12.2613 0.00000 252 12.3836 0.00000 253 12.4643 0.00000 254 12.5216 0.00000 255 12.5864 0.00000 256 12.8203 0.00000 257 12.8909 0.00000 258 13.0812 0.00000 259 13.1677 0.00000 260 13.2467 0.00000 261 13.2761 0.00000 262 13.3838 0.00000 263 13.4688 0.00000 264 13.6296 0.00000 265 13.8246 0.00000 266 13.9290 0.00000 267 14.0852 0.00000 268 14.1272 0.00000 269 14.2169 0.00000 270 14.3821 0.00000 271 14.4903 0.00000 272 14.5570 0.00000 273 14.6353 0.00000 274 14.7486 0.00000 275 14.9306 0.00000 276 15.0324 0.00000 277 15.1423 0.00000 278 15.2279 0.00000 279 15.3437 0.00000 280 15.4305 0.00000 281 15.4816 0.00000 282 15.5514 0.00000 283 15.6709 0.00000 284 15.7850 0.00000 285 15.8890 0.00000 286 15.9906 0.00000 287 16.0674 0.00000 288 16.1538 0.00000 289 16.2026 0.00000 290 16.3508 0.00000 291 16.4317 0.00000 292 16.5745 0.00000 293 16.6440 0.00000 294 16.7059 0.00000 295 16.7717 0.00000 296 16.8610 0.00000 297 16.9337 0.00000 298 16.9888 0.00000 299 17.1388 0.00000 300 17.2280 0.00000 301 17.2893 0.00000 302 17.3340 0.00000 303 17.4667 0.00000 304 17.5584 0.00000 305 17.6360 0.00000 306 17.7655 0.00000 307 17.7966 0.00000 308 17.9588 0.00000 309 18.0082 0.00000 310 18.0719 0.00000 311 18.1251 0.00000 312 18.2123 0.00000 313 18.3128 0.00000 314 18.3812 0.00000 315 18.4433 0.00000 316 18.5401 0.00000 317 18.6258 0.00000 318 18.7115 0.00000 319 18.8100 0.00000 320 18.8614 0.00000 321 18.9573 0.00000 322 19.0171 0.00000 323 19.1163 0.00000 324 19.2480 0.00000 325 19.2911 0.00000 326 19.3822 0.00000 327 19.4356 0.00000 328 19.5215 0.00000 329 19.5624 0.00000 330 19.6922 0.00000 331 19.8474 0.00000 332 19.9212 0.00000 333 20.0043 0.00000 334 20.0828 0.00000 335 20.1241 0.00000 336 20.2286 0.00000 337 20.3487 0.00000 338 20.4289 0.00000 339 20.4781 0.00000 340 20.6006 0.00000 341 20.6542 0.00000 342 20.7347 0.00000 343 20.8042 0.00000 344 20.8878 0.00000 345 20.9433 0.00000 346 20.9962 0.00000 347 21.1158 0.00000 348 21.1953 0.00000 349 21.2622 0.00000 350 21.3276 0.00000 351 21.4259 0.00000 352 21.4651 0.00000 353 21.5176 0.00000 354 21.6359 0.00000 355 21.7431 0.00000 356 21.7581 0.00000 357 21.8823 0.00000 358 21.9056 0.00000 359 21.9257 0.00000 360 22.0800 0.00000 361 22.1310 0.00000 362 22.2060 0.00000 363 22.3479 0.00000 364 22.3947 0.00000 365 22.4794 0.00000 366 22.5475 0.00000 367 22.6046 0.00000 368 22.6662 0.00000 369 22.8248 0.00000 370 22.8453 0.00000 371 22.9811 0.00000 372 23.0054 0.00000 373 23.0894 0.00000 374 23.1224 0.00000 375 23.1925 0.00000 376 23.2577 0.00000 377 23.3298 0.00000 378 23.4324 0.00000 379 23.5180 0.00000 380 23.6203 0.00000 381 23.6791 0.00000 382 23.7491 0.00000 383 23.7894 0.00000 384 23.8784 0.00000 385 23.9467 0.00000 386 23.9903 0.00000 387 24.0666 0.00000 388 24.1182 0.00000 389 24.2434 0.00000 390 24.2897 0.00000 391 24.4073 0.00000 392 24.5228 0.00000 393 24.5921 0.00000 394 24.6892 0.00000 395 24.7868 0.00000 396 24.8754 0.00000 397 24.8923 0.00000 398 25.0305 0.00000 399 25.0859 0.00000 400 25.1475 0.00000 401 25.2036 0.00000 402 25.3251 0.00000 403 25.4353 0.00000 404 25.5080 0.00000 405 25.6024 0.00000 406 25.6385 0.00000 407 25.7234 0.00000 408 25.8267 0.00000 409 25.9052 0.00000 410 25.9701 0.00000 411 26.0155 0.00000 412 26.1575 0.00000 413 26.1995 0.00000 414 26.2760 0.00000 415 26.3062 0.00000 416 26.3460 0.00000 417 26.4603 0.00000 418 26.5669 0.00000 419 26.6878 0.00000 420 26.7401 0.00000 421 26.7925 0.00000 422 26.8814 0.00000 423 26.9961 0.00000 424 27.0554 0.00000 425 27.1436 0.00000 426 27.1676 0.00000 427 27.2984 0.00000 428 27.3969 0.00000 429 27.4263 0.00000 430 27.5209 0.00000 431 27.5323 0.00000 432 27.6002 0.00000 433 27.6831 0.00000 434 27.7570 0.00000 435 27.8089 0.00000 436 27.8632 0.00000 437 27.9640 0.00000 438 28.0390 0.00000 439 28.1357 0.00000 440 28.1771 0.00000 441 28.2814 0.00000 442 28.3348 0.00000 443 28.3920 0.00000 444 28.4705 0.00000 445 28.5145 0.00000 446 28.6706 0.00000 447 28.7174 0.00000 448 28.7804 0.00000 449 28.7978 0.00000 450 28.9076 0.00000 451 29.0425 0.00000 452 29.0639 0.00000 453 29.1605 0.00000 454 29.2409 0.00000 455 29.3069 0.00000 456 29.3671 0.00000 457 29.4299 0.00000 458 29.4838 0.00000 459 29.5175 0.00000 460 29.6154 0.00000 461 29.6822 0.00000 462 29.7885 0.00000 463 29.8200 0.00000 464 29.8678 0.00000 465 29.9683 0.00000 466 30.0843 0.00000 467 30.1666 0.00000 468 30.2100 0.00000 469 30.3034 0.00000 470 30.3510 0.00000 471 30.4131 0.00000 472 30.5103 0.00000 473 30.5808 0.00000 474 30.6748 0.00000 475 30.7080 0.00000 476 30.8167 0.00000 477 30.8967 0.00000 478 30.9187 0.00000 479 30.9736 0.00000 480 31.0269 0.00000 481 31.1166 0.00000 482 31.2147 0.00000 483 31.2788 0.00000 484 31.3116 0.00000 485 31.4166 0.00000 486 31.5386 0.00000 487 31.5656 0.00000 488 31.6265 0.00000 489 31.6602 0.00000 490 31.7396 0.00000 491 31.8247 0.00000 492 31.9115 0.00000 493 31.9833 0.00000 494 32.0236 0.00000 495 32.1262 0.00000 496 32.2202 0.00000 497 32.2728 0.00000 498 32.3199 0.00000 499 32.3649 0.00000 500 32.3986 0.00000 501 32.5220 0.00000 502 32.5682 0.00000 503 32.6266 0.00000 504 32.6766 0.00000 505 32.7923 0.00000 506 32.8694 0.00000 507 32.8980 0.00000 508 33.0229 0.00000 509 33.0505 0.00000 510 33.1048 0.00000 511 33.2267 0.00000 512 33.2805 0.00000 513 33.3399 0.00000 514 33.4144 0.00000 515 33.4654 0.00000 516 33.5186 0.00000 517 33.5994 0.00000 518 33.6837 0.00000 519 33.7311 0.00000 520 33.7931 0.00000 521 33.8321 0.00000 522 33.9234 0.00000 523 34.0239 0.00000 524 34.0573 0.00000 525 34.1309 0.00000 526 34.2211 0.00000 527 34.2723 0.00000 528 34.2874 0.00000 529 34.3413 0.00000 530 34.4337 0.00000 531 34.4647 0.00000 532 34.4966 0.00000 533 34.5913 0.00000 534 34.6368 0.00000 535 34.6930 0.00000 536 34.7820 0.00000 537 34.8314 0.00000 538 34.9202 0.00000 539 34.9700 0.00000 540 35.0476 0.00000 541 35.0829 0.00000 542 35.1441 0.00000 543 35.1888 0.00000 544 35.3495 0.00000 545 35.3835 0.00000 546 35.4179 0.00000 547 35.5308 0.00000 548 35.5640 0.00000 549 35.6467 0.00000 550 35.7033 0.00000 551 35.7572 0.00000 552 35.8267 0.00000 553 35.8907 0.00000 554 35.9002 0.00000 555 36.0138 0.00000 556 36.0468 0.00000 557 36.1080 0.00000 558 36.1393 0.00000 559 36.2129 0.00000 560 36.2822 0.00000 561 36.3419 0.00000 562 36.4301 0.00000 563 36.4713 0.00000 564 36.5649 0.00000 565 36.6204 0.00000 566 36.7157 0.00000 567 36.7555 0.00000 568 36.8327 0.00000 569 36.8990 0.00000 570 36.9602 0.00000 571 36.9949 0.00000 572 37.0566 0.00000 573 37.0890 0.00000 574 37.2505 0.00000 575 37.2950 0.00000 576 37.3598 0.00000 577 37.3868 0.00000 578 37.4658 0.00000 579 37.5081 0.00000 580 37.5929 0.00000 581 37.6446 0.00000 582 37.6905 0.00000 583 37.7544 0.00000 584 37.8116 0.00000 585 37.9316 0.00000 586 37.9904 0.00000 587 38.0462 0.00000 588 38.0983 0.00000 589 38.1685 0.00000 590 38.2468 0.00000 591 38.3099 0.00000 592 38.3307 0.00000 593 38.3857 0.00000 594 38.4759 0.00000 595 38.5583 0.00000 596 38.6053 0.00000 597 38.6853 0.00000 598 38.7147 0.00000 599 38.7804 0.00000 600 38.9035 0.00000 601 38.9515 0.00000 602 38.9900 0.00000 603 39.0969 0.00000 604 39.1878 0.00000 605 39.3843 0.00000 606 39.4646 0.00000 k-point 11 : 0.3333 0.3333 0.3333 band No. band energies occupation 1 -28.3746 2.00000 2 -28.2733 2.00000 3 -28.1300 2.00000 4 -27.9875 2.00000 5 -27.9550 2.00000 6 -27.7778 2.00000 7 -27.6559 2.00000 8 -27.5940 2.00000 9 -27.4649 2.00000 10 -27.3692 2.00000 11 -27.3224 2.00000 12 -27.1596 2.00000 13 -27.0007 2.00000 14 -26.9188 2.00000 15 -26.8058 2.00000 16 -26.5588 2.00000 17 -26.4148 2.00000 18 -26.3221 2.00000 19 -26.1649 2.00000 20 -26.1294 2.00000 21 -26.0505 2.00000 22 -26.0078 2.00000 23 -25.9228 2.00000 24 -25.9129 2.00000 25 -25.8558 2.00000 26 -25.8396 2.00000 27 -25.8075 2.00000 28 -25.6858 2.00000 29 -25.6034 2.00000 30 -25.5978 2.00000 31 -25.5639 2.00000 32 -25.5439 2.00000 33 -25.4975 2.00000 34 -25.4404 2.00000 35 -25.3678 2.00000 36 -24.8802 2.00000 37 -22.7555 2.00000 38 -22.3163 2.00000 39 -15.7850 2.00000 40 -15.7187 2.00000 41 -15.5131 2.00000 42 -15.2224 2.00000 43 -14.8645 2.00000 44 -14.4597 2.00000 45 -14.2489 2.00000 46 -13.8813 2.00000 47 -13.4282 2.00000 48 -13.0262 2.00000 49 -12.6466 2.00000 50 -12.5651 2.00000 51 -12.1423 2.00000 52 -11.7591 2.00000 53 -11.4674 2.00000 54 -11.3770 2.00000 55 -11.0801 2.00000 56 -11.0330 2.00000 57 -10.7816 2.00000 58 -10.6516 2.00000 59 -10.5215 2.00000 60 -10.4710 2.00000 61 -10.3600 2.00000 62 -10.2063 2.00000 63 -10.1362 2.00000 64 -10.0970 2.00000 65 -10.0474 2.00000 66 -9.9043 2.00000 67 -9.8268 2.00000 68 -9.8033 2.00000 69 -9.7375 2.00000 70 -9.7154 2.00000 71 -9.6217 2.00000 72 -9.6055 2.00000 73 -9.5311 2.00000 74 -9.4989 2.00000 75 -9.4635 2.00000 76 -9.3379 2.00000 77 -9.2990 2.00000 78 -9.2213 2.00000 79 -9.1827 2.00000 80 -9.1350 2.00000 81 -9.0279 2.00000 82 -9.0054 2.00000 83 -8.9315 2.00000 84 -8.8774 2.00000 85 -8.8265 2.00000 86 -8.7540 2.00000 87 -8.5854 2.00000 88 -8.5381 2.00000 89 -8.4341 2.00000 90 -8.2458 2.00000 91 -8.0906 2.00000 92 -7.9667 2.00000 93 -7.9541 2.00000 94 -7.2556 2.00000 95 -7.1113 2.00000 96 -6.9864 2.00000 97 -6.8239 2.00000 98 -6.7684 2.00000 99 -6.6053 2.00000 100 -6.5466 2.00000 101 -6.4815 2.00000 102 -6.4497 2.00000 103 -6.3999 2.00000 104 -6.3315 2.00000 105 -6.3025 2.00000 106 -6.2326 2.00000 107 -6.1182 2.00000 108 -6.0851 2.00000 109 -6.0281 2.00000 110 -6.0117 2.00000 111 -5.9446 2.00000 112 -5.9108 2.00000 113 -5.8977 2.00000 114 -5.8062 2.00000 115 -5.7762 2.00000 116 -5.7500 2.00000 117 -5.7092 2.00000 118 -5.6773 2.00000 119 -5.6520 2.00000 120 -5.5935 2.00000 121 -5.5874 2.00000 122 -5.5211 2.00000 123 -5.4675 2.00000 124 -5.4364 2.00000 125 -5.4144 2.00000 126 -5.3607 2.00000 127 -5.3270 2.00000 128 -5.2825 2.00000 129 -5.2421 2.00000 130 -5.2148 2.00000 131 -5.1769 2.00000 132 -5.1488 2.00000 133 -5.1087 2.00000 134 -5.0886 2.00000 135 -5.0489 2.00000 136 -5.0017 2.00000 137 -4.9683 2.00000 138 -4.9374 2.00000 139 -4.8610 2.00000 140 -4.8430 2.00000 141 -4.8238 2.00000 142 -4.7938 2.00000 143 -4.7525 2.00000 144 -4.7429 2.00000 145 -4.7260 2.00000 146 -4.6984 2.00000 147 -4.6637 2.00000 148 -4.6316 2.00000 149 -4.6098 2.00000 150 -4.5454 2.00000 151 -4.4917 2.00000 152 -4.4027 2.00000 153 -4.3383 2.00000 154 -4.3232 2.00000 155 -4.2965 2.00000 156 -4.2247 2.00000 157 -4.1662 2.00000 158 -4.1583 2.00000 159 -4.1245 2.00000 160 -4.0715 2.00000 161 -3.9594 2.00000 162 -3.8198 2.00000 163 -3.5533 2.00000 164 -3.4152 2.00000 165 -3.2846 2.00000 166 -3.0741 2.00000 167 -2.9334 2.00000 168 -2.6060 2.00000 169 -2.5821 2.00000 170 3.5493 0.00000 171 3.6618 0.00000 172 4.0083 0.00000 173 4.0513 0.00000 174 4.4114 0.00000 175 4.5631 0.00000 176 4.7007 0.00000 177 4.7619 0.00000 178 5.0026 0.00000 179 5.2549 0.00000 180 5.4128 0.00000 181 5.5783 0.00000 182 5.8594 0.00000 183 6.0783 0.00000 184 6.1842 0.00000 185 6.3510 0.00000 186 6.4186 0.00000 187 6.4670 0.00000 188 6.6767 0.00000 189 6.7988 0.00000 190 6.8966 0.00000 191 7.0074 0.00000 192 7.1415 0.00000 193 7.2343 0.00000 194 7.3037 0.00000 195 7.4358 0.00000 196 7.5825 0.00000 197 7.7816 0.00000 198 7.8412 0.00000 199 7.9592 0.00000 200 8.1005 0.00000 201 8.1275 0.00000 202 8.2603 0.00000 203 8.3341 0.00000 204 8.4246 0.00000 205 8.5058 0.00000 206 8.5909 0.00000 207 8.6231 0.00000 208 8.6585 0.00000 209 8.8298 0.00000 210 8.8633 0.00000 211 8.9848 0.00000 212 9.0377 0.00000 213 9.0967 0.00000 214 9.2174 0.00000 215 9.2655 0.00000 216 9.3660 0.00000 217 9.4037 0.00000 218 9.5087 0.00000 219 9.6143 0.00000 220 9.6368 0.00000 221 9.7663 0.00000 222 9.8172 0.00000 223 9.9135 0.00000 224 10.0244 0.00000 225 10.0681 0.00000 226 10.1788 0.00000 227 10.1963 0.00000 228 10.3243 0.00000 229 10.4041 0.00000 230 10.5090 0.00000 231 10.6006 0.00000 232 10.6910 0.00000 233 10.7270 0.00000 234 10.8142 0.00000 235 10.8690 0.00000 236 10.9360 0.00000 237 11.0012 0.00000 238 11.0820 0.00000 239 11.2285 0.00000 240 11.2430 0.00000 241 11.3375 0.00000 242 11.4947 0.00000 243 11.5302 0.00000 244 11.5851 0.00000 245 11.6613 0.00000 246 11.7543 0.00000 247 11.8797 0.00000 248 11.9173 0.00000 249 12.0206 0.00000 250 12.0722 0.00000 251 12.2071 0.00000 252 12.3867 0.00000 253 12.5342 0.00000 254 12.5773 0.00000 255 12.6481 0.00000 256 12.7340 0.00000 257 12.8235 0.00000 258 12.9821 0.00000 259 13.0525 0.00000 260 13.2274 0.00000 261 13.3539 0.00000 262 13.4113 0.00000 263 13.5974 0.00000 264 13.7572 0.00000 265 13.8636 0.00000 266 13.9945 0.00000 267 14.0449 0.00000 268 14.2840 0.00000 269 14.3207 0.00000 270 14.4113 0.00000 271 14.4796 0.00000 272 14.6378 0.00000 273 14.7414 0.00000 274 14.8094 0.00000 275 14.8894 0.00000 276 15.0100 0.00000 277 15.1414 0.00000 278 15.2032 0.00000 279 15.2792 0.00000 280 15.3451 0.00000 281 15.4703 0.00000 282 15.5410 0.00000 283 15.6430 0.00000 284 15.7436 0.00000 285 15.8485 0.00000 286 15.9463 0.00000 287 16.1151 0.00000 288 16.1743 0.00000 289 16.2539 0.00000 290 16.3152 0.00000 291 16.4569 0.00000 292 16.5246 0.00000 293 16.6427 0.00000 294 16.7165 0.00000 295 16.7951 0.00000 296 16.8737 0.00000 297 16.9304 0.00000 298 17.0561 0.00000 299 17.1570 0.00000 300 17.2589 0.00000 301 17.3389 0.00000 302 17.4468 0.00000 303 17.4870 0.00000 304 17.5547 0.00000 305 17.6845 0.00000 306 17.7473 0.00000 307 17.7982 0.00000 308 17.8817 0.00000 309 17.9532 0.00000 310 18.1038 0.00000 311 18.1486 0.00000 312 18.2306 0.00000 313 18.3082 0.00000 314 18.3974 0.00000 315 18.4760 0.00000 316 18.5952 0.00000 317 18.6478 0.00000 318 18.7303 0.00000 319 18.8141 0.00000 320 18.8614 0.00000 321 18.9601 0.00000 322 19.0267 0.00000 323 19.1000 0.00000 324 19.1439 0.00000 325 19.2018 0.00000 326 19.2545 0.00000 327 19.4257 0.00000 328 19.5313 0.00000 329 19.6662 0.00000 330 19.6775 0.00000 331 19.7836 0.00000 332 19.8574 0.00000 333 19.9447 0.00000 334 20.0223 0.00000 335 20.0706 0.00000 336 20.1383 0.00000 337 20.2679 0.00000 338 20.3318 0.00000 339 20.4388 0.00000 340 20.4826 0.00000 341 20.6116 0.00000 342 20.7012 0.00000 343 20.7793 0.00000 344 20.8234 0.00000 345 20.9675 0.00000 346 21.0085 0.00000 347 21.0155 0.00000 348 21.0465 0.00000 349 21.1961 0.00000 350 21.2543 0.00000 351 21.3267 0.00000 352 21.4677 0.00000 353 21.5988 0.00000 354 21.6534 0.00000 355 21.7045 0.00000 356 21.8013 0.00000 357 21.8433 0.00000 358 21.8911 0.00000 359 21.9645 0.00000 360 22.0084 0.00000 361 22.1181 0.00000 362 22.2293 0.00000 363 22.2682 0.00000 364 22.3691 0.00000 365 22.4072 0.00000 366 22.5736 0.00000 367 22.6296 0.00000 368 22.7086 0.00000 369 22.8033 0.00000 370 22.9024 0.00000 371 22.9942 0.00000 372 23.0816 0.00000 373 23.1898 0.00000 374 23.2036 0.00000 375 23.2871 0.00000 376 23.3866 0.00000 377 23.4201 0.00000 378 23.4595 0.00000 379 23.5678 0.00000 380 23.6651 0.00000 381 23.7259 0.00000 382 23.7840 0.00000 383 23.8595 0.00000 384 23.9248 0.00000 385 24.0269 0.00000 386 24.0966 0.00000 387 24.1925 0.00000 388 24.2404 0.00000 389 24.3284 0.00000 390 24.4437 0.00000 391 24.4708 0.00000 392 24.5285 0.00000 393 24.6256 0.00000 394 24.7492 0.00000 395 24.8517 0.00000 396 24.9001 0.00000 397 24.9617 0.00000 398 25.0245 0.00000 399 25.1478 0.00000 400 25.2148 0.00000 401 25.3558 0.00000 402 25.3713 0.00000 403 25.3944 0.00000 404 25.4841 0.00000 405 25.5842 0.00000 406 25.6542 0.00000 407 25.7167 0.00000 408 25.8117 0.00000 409 25.9056 0.00000 410 25.9556 0.00000 411 26.0072 0.00000 412 26.1181 0.00000 413 26.1896 0.00000 414 26.2773 0.00000 415 26.3044 0.00000 416 26.3872 0.00000 417 26.4410 0.00000 418 26.5382 0.00000 419 26.5785 0.00000 420 26.7109 0.00000 421 26.8067 0.00000 422 26.8556 0.00000 423 26.9786 0.00000 424 27.0071 0.00000 425 27.1057 0.00000 426 27.1679 0.00000 427 27.2536 0.00000 428 27.3091 0.00000 429 27.4246 0.00000 430 27.4853 0.00000 431 27.5514 0.00000 432 27.6304 0.00000 433 27.6746 0.00000 434 27.7636 0.00000 435 27.8761 0.00000 436 27.9660 0.00000 437 27.9969 0.00000 438 28.0767 0.00000 439 28.1684 0.00000 440 28.1979 0.00000 441 28.2381 0.00000 442 28.3242 0.00000 443 28.3994 0.00000 444 28.4777 0.00000 445 28.5231 0.00000 446 28.6534 0.00000 447 28.6902 0.00000 448 28.7745 0.00000 449 28.8344 0.00000 450 28.9209 0.00000 451 28.9560 0.00000 452 29.0192 0.00000 453 29.1058 0.00000 454 29.1956 0.00000 455 29.3104 0.00000 456 29.3549 0.00000 457 29.4520 0.00000 458 29.5113 0.00000 459 29.5612 0.00000 460 29.6155 0.00000 461 29.7429 0.00000 462 29.8164 0.00000 463 29.8378 0.00000 464 29.9133 0.00000 465 29.9544 0.00000 466 29.9959 0.00000 467 30.1503 0.00000 468 30.2170 0.00000 469 30.2950 0.00000 470 30.3634 0.00000 471 30.3883 0.00000 472 30.4216 0.00000 473 30.5148 0.00000 474 30.5648 0.00000 475 30.6616 0.00000 476 30.7345 0.00000 477 30.7900 0.00000 478 30.8669 0.00000 479 30.9778 0.00000 480 31.0361 0.00000 481 31.1370 0.00000 482 31.1886 0.00000 483 31.2502 0.00000 484 31.2808 0.00000 485 31.3900 0.00000 486 31.4522 0.00000 487 31.4749 0.00000 488 31.5827 0.00000 489 31.6958 0.00000 490 31.7389 0.00000 491 31.7959 0.00000 492 31.8791 0.00000 493 31.9644 0.00000 494 31.9782 0.00000 495 32.0209 0.00000 496 32.0527 0.00000 497 32.1402 0.00000 498 32.2630 0.00000 499 32.3520 0.00000 500 32.3870 0.00000 501 32.4452 0.00000 502 32.5292 0.00000 503 32.5798 0.00000 504 32.6275 0.00000 505 32.7180 0.00000 506 32.8215 0.00000 507 32.8619 0.00000 508 32.9558 0.00000 509 33.0438 0.00000 510 33.0855 0.00000 511 33.1413 0.00000 512 33.2249 0.00000 513 33.2621 0.00000 514 33.2985 0.00000 515 33.3620 0.00000 516 33.4835 0.00000 517 33.5089 0.00000 518 33.5875 0.00000 519 33.6554 0.00000 520 33.7514 0.00000 521 33.8270 0.00000 522 33.8885 0.00000 523 33.9627 0.00000 524 34.0532 0.00000 525 34.1610 0.00000 526 34.1725 0.00000 527 34.2349 0.00000 528 34.3230 0.00000 529 34.3500 0.00000 530 34.4097 0.00000 531 34.4868 0.00000 532 34.5537 0.00000 533 34.6761 0.00000 534 34.7250 0.00000 535 34.8127 0.00000 536 34.8531 0.00000 537 34.8962 0.00000 538 34.9467 0.00000 539 35.0158 0.00000 540 35.0471 0.00000 541 35.1256 0.00000 542 35.1914 0.00000 543 35.2289 0.00000 544 35.3498 0.00000 545 35.4376 0.00000 546 35.4764 0.00000 547 35.5168 0.00000 548 35.5688 0.00000 549 35.6430 0.00000 550 35.7133 0.00000 551 35.7710 0.00000 552 35.8112 0.00000 553 35.8549 0.00000 554 35.9528 0.00000 555 36.0396 0.00000 556 36.1112 0.00000 557 36.1470 0.00000 558 36.2334 0.00000 559 36.3305 0.00000 560 36.3627 0.00000 561 36.4653 0.00000 562 36.5267 0.00000 563 36.5637 0.00000 564 36.6064 0.00000 565 36.7400 0.00000 566 36.7732 0.00000 567 36.8330 0.00000 568 36.8715 0.00000 569 36.9250 0.00000 570 36.9811 0.00000 571 37.0762 0.00000 572 37.1107 0.00000 573 37.1910 0.00000 574 37.2373 0.00000 575 37.2827 0.00000 576 37.3737 0.00000 577 37.4482 0.00000 578 37.5237 0.00000 579 37.5955 0.00000 580 37.6323 0.00000 581 37.7138 0.00000 582 37.7499 0.00000 583 37.7760 0.00000 584 37.8931 0.00000 585 37.9735 0.00000 586 38.0289 0.00000 587 38.1135 0.00000 588 38.1315 0.00000 589 38.2146 0.00000 590 38.2336 0.00000 591 38.3343 0.00000 592 38.4142 0.00000 593 38.4748 0.00000 594 38.5542 0.00000 595 38.6164 0.00000 596 38.6489 0.00000 597 38.7046 0.00000 598 38.7558 0.00000 599 38.8015 0.00000 600 38.8773 0.00000 601 38.9130 0.00000 602 39.0802 0.00000 603 39.1117 0.00000 604 39.1821 0.00000 605 39.3923 0.00000 606 39.4913 0.00000 k-point 12 : -0.3333 0.3333 0.3333 band No. band energies occupation 1 -28.3740 2.00000 2 -28.2750 2.00000 3 -28.1280 2.00000 4 -27.9903 2.00000 5 -27.9533 2.00000 6 -27.7768 2.00000 7 -27.6568 2.00000 8 -27.5919 2.00000 9 -27.4663 2.00000 10 -27.3854 2.00000 11 -27.3046 2.00000 12 -27.1594 2.00000 13 -27.0049 2.00000 14 -26.9171 2.00000 15 -26.8062 2.00000 16 -26.5585 2.00000 17 -26.4148 2.00000 18 -26.3219 2.00000 19 -26.1649 2.00000 20 -26.1290 2.00000 21 -26.0497 2.00000 22 -26.0078 2.00000 23 -25.9242 2.00000 24 -25.9121 2.00000 25 -25.8555 2.00000 26 -25.8400 2.00000 27 -25.8071 2.00000 28 -25.6858 2.00000 29 -25.6038 2.00000 30 -25.5978 2.00000 31 -25.5640 2.00000 32 -25.5437 2.00000 33 -25.4975 2.00000 34 -25.4406 2.00000 35 -25.3681 2.00000 36 -24.8804 2.00000 37 -22.7556 2.00000 38 -22.3163 2.00000 39 -15.7935 2.00000 40 -15.7067 2.00000 41 -15.5167 2.00000 42 -15.2217 2.00000 43 -14.8647 2.00000 44 -14.4592 2.00000 45 -14.2520 2.00000 46 -13.8768 2.00000 47 -13.4302 2.00000 48 -13.0308 2.00000 49 -12.6330 2.00000 50 -12.5719 2.00000 51 -12.1443 2.00000 52 -11.7614 2.00000 53 -11.4665 2.00000 54 -11.3749 2.00000 55 -11.0809 2.00000 56 -11.0346 2.00000 57 -10.7833 2.00000 58 -10.6485 2.00000 59 -10.5244 2.00000 60 -10.4744 2.00000 61 -10.3497 2.00000 62 -10.2013 2.00000 63 -10.1317 2.00000 64 -10.1133 2.00000 65 -10.0405 2.00000 66 -9.9009 2.00000 67 -9.8361 2.00000 68 -9.8040 2.00000 69 -9.7391 2.00000 70 -9.7171 2.00000 71 -9.6138 2.00000 72 -9.5953 2.00000 73 -9.5344 2.00000 74 -9.5130 2.00000 75 -9.4611 2.00000 76 -9.3513 2.00000 77 -9.2968 2.00000 78 -9.2244 2.00000 79 -9.1535 2.00000 80 -9.1293 2.00000 81 -9.0603 2.00000 82 -8.9887 2.00000 83 -8.9477 2.00000 84 -8.8781 2.00000 85 -8.8201 2.00000 86 -8.7322 2.00000 87 -8.5966 2.00000 88 -8.5413 2.00000 89 -8.4325 2.00000 90 -8.2461 2.00000 91 -8.0902 2.00000 92 -7.9764 2.00000 93 -7.9442 2.00000 94 -7.2566 2.00000 95 -7.0974 2.00000 96 -7.0099 2.00000 97 -6.8054 2.00000 98 -6.7635 2.00000 99 -6.6123 2.00000 100 -6.5571 2.00000 101 -6.4941 2.00000 102 -6.4707 2.00000 103 -6.3819 2.00000 104 -6.3175 2.00000 105 -6.3009 2.00000 106 -6.1927 2.00000 107 -6.1506 2.00000 108 -6.0933 2.00000 109 -6.0498 2.00000 110 -5.9858 2.00000 111 -5.9575 2.00000 112 -5.9053 2.00000 113 -5.8568 2.00000 114 -5.8295 2.00000 115 -5.7651 2.00000 116 -5.7498 2.00000 117 -5.7271 2.00000 118 -5.6699 2.00000 119 -5.6397 2.00000 120 -5.6179 2.00000 121 -5.5890 2.00000 122 -5.5115 2.00000 123 -5.4796 2.00000 124 -5.4548 2.00000 125 -5.4229 2.00000 126 -5.3510 2.00000 127 -5.3228 2.00000 128 -5.2847 2.00000 129 -5.2315 2.00000 130 -5.1949 2.00000 131 -5.1819 2.00000 132 -5.1462 2.00000 133 -5.1207 2.00000 134 -5.0749 2.00000 135 -5.0631 2.00000 136 -4.9894 2.00000 137 -4.9685 2.00000 138 -4.9320 2.00000 139 -4.8799 2.00000 140 -4.8296 2.00000 141 -4.8206 2.00000 142 -4.7978 2.00000 143 -4.7737 2.00000 144 -4.7436 2.00000 145 -4.7117 2.00000 146 -4.7011 2.00000 147 -4.6576 2.00000 148 -4.6470 2.00000 149 -4.6024 2.00000 150 -4.5468 2.00000 151 -4.4763 2.00000 152 -4.4045 2.00000 153 -4.3385 2.00000 154 -4.3162 2.00000 155 -4.3011 2.00000 156 -4.2231 2.00000 157 -4.1763 2.00000 158 -4.1588 2.00000 159 -4.1228 2.00000 160 -4.0680 2.00000 161 -3.9770 2.00000 162 -3.8072 2.00000 163 -3.5528 2.00000 164 -3.4144 2.00000 165 -3.2841 2.00000 166 -3.0730 2.00000 167 -2.9359 2.00000 168 -2.6074 2.00000 169 -2.5805 2.00000 170 3.5662 0.00000 171 3.6596 0.00000 172 3.9756 0.00000 173 4.0479 0.00000 174 4.4300 0.00000 175 4.5672 0.00000 176 4.7024 0.00000 177 4.7470 0.00000 178 5.0363 0.00000 179 5.2555 0.00000 180 5.3935 0.00000 181 5.5785 0.00000 182 5.8360 0.00000 183 6.0387 0.00000 184 6.1883 0.00000 185 6.3638 0.00000 186 6.4204 0.00000 187 6.5271 0.00000 188 6.6461 0.00000 189 6.8047 0.00000 190 6.9533 0.00000 191 7.0432 0.00000 192 7.1244 0.00000 193 7.2728 0.00000 194 7.3119 0.00000 195 7.3766 0.00000 196 7.6311 0.00000 197 7.7215 0.00000 198 7.7757 0.00000 199 7.9763 0.00000 200 8.0783 0.00000 201 8.0970 0.00000 202 8.2235 0.00000 203 8.3144 0.00000 204 8.3989 0.00000 205 8.4864 0.00000 206 8.5568 0.00000 207 8.6072 0.00000 208 8.7477 0.00000 209 8.8907 0.00000 210 8.9290 0.00000 211 8.9737 0.00000 212 8.9985 0.00000 213 9.1226 0.00000 214 9.2125 0.00000 215 9.2686 0.00000 216 9.4052 0.00000 217 9.4619 0.00000 218 9.5371 0.00000 219 9.6226 0.00000 220 9.6660 0.00000 221 9.7075 0.00000 222 9.8343 0.00000 223 9.8795 0.00000 224 9.9621 0.00000 225 10.0269 0.00000 226 10.1520 0.00000 227 10.2723 0.00000 228 10.3159 0.00000 229 10.4039 0.00000 230 10.4858 0.00000 231 10.5857 0.00000 232 10.6751 0.00000 233 10.7074 0.00000 234 10.7925 0.00000 235 10.8688 0.00000 236 10.9902 0.00000 237 11.0268 0.00000 238 11.1441 0.00000 239 11.2111 0.00000 240 11.2661 0.00000 241 11.3779 0.00000 242 11.4762 0.00000 243 11.5135 0.00000 244 11.5702 0.00000 245 11.6680 0.00000 246 11.7375 0.00000 247 11.7909 0.00000 248 11.9392 0.00000 249 12.0006 0.00000 250 12.0890 0.00000 251 12.2566 0.00000 252 12.3642 0.00000 253 12.4692 0.00000 254 12.6268 0.00000 255 12.6624 0.00000 256 12.7633 0.00000 257 12.9127 0.00000 258 12.9776 0.00000 259 13.0705 0.00000 260 13.2444 0.00000 261 13.2955 0.00000 262 13.4643 0.00000 263 13.5260 0.00000 264 13.6832 0.00000 265 13.7504 0.00000 266 13.9136 0.00000 267 14.0980 0.00000 268 14.2427 0.00000 269 14.3390 0.00000 270 14.4554 0.00000 271 14.4863 0.00000 272 14.5581 0.00000 273 14.7560 0.00000 274 14.8197 0.00000 275 14.9604 0.00000 276 15.0314 0.00000 277 15.1252 0.00000 278 15.1742 0.00000 279 15.2990 0.00000 280 15.3715 0.00000 281 15.4534 0.00000 282 15.6102 0.00000 283 15.7197 0.00000 284 15.8009 0.00000 285 15.8550 0.00000 286 15.9803 0.00000 287 16.0533 0.00000 288 16.1313 0.00000 289 16.2145 0.00000 290 16.2959 0.00000 291 16.3437 0.00000 292 16.5383 0.00000 293 16.6825 0.00000 294 16.7505 0.00000 295 16.8012 0.00000 296 16.8868 0.00000 297 17.0209 0.00000 298 17.0756 0.00000 299 17.1857 0.00000 300 17.2390 0.00000 301 17.3237 0.00000 302 17.3828 0.00000 303 17.4504 0.00000 304 17.5856 0.00000 305 17.6809 0.00000 306 17.7775 0.00000 307 17.8609 0.00000 308 17.9225 0.00000 309 18.0075 0.00000 310 18.1066 0.00000 311 18.2064 0.00000 312 18.2332 0.00000 313 18.3009 0.00000 314 18.3625 0.00000 315 18.4767 0.00000 316 18.5447 0.00000 317 18.6106 0.00000 318 18.6961 0.00000 319 18.7801 0.00000 320 18.8649 0.00000 321 18.9444 0.00000 322 18.9811 0.00000 323 19.0544 0.00000 324 19.1667 0.00000 325 19.2703 0.00000 326 19.3184 0.00000 327 19.4538 0.00000 328 19.4861 0.00000 329 19.5918 0.00000 330 19.6740 0.00000 331 19.7432 0.00000 332 19.8758 0.00000 333 19.9327 0.00000 334 19.9558 0.00000 335 20.0906 0.00000 336 20.2154 0.00000 337 20.2953 0.00000 338 20.3627 0.00000 339 20.3857 0.00000 340 20.5330 0.00000 341 20.5889 0.00000 342 20.6792 0.00000 343 20.7059 0.00000 344 20.7608 0.00000 345 20.9348 0.00000 346 20.9917 0.00000 347 21.0120 0.00000 348 21.0788 0.00000 349 21.1815 0.00000 350 21.2937 0.00000 351 21.3602 0.00000 352 21.4327 0.00000 353 21.5202 0.00000 354 21.6077 0.00000 355 21.6936 0.00000 356 21.7878 0.00000 357 21.8125 0.00000 358 21.9032 0.00000 359 21.9513 0.00000 360 22.0197 0.00000 361 22.1245 0.00000 362 22.2287 0.00000 363 22.3236 0.00000 364 22.3730 0.00000 365 22.4501 0.00000 366 22.5224 0.00000 367 22.6197 0.00000 368 22.7592 0.00000 369 22.8001 0.00000 370 22.9271 0.00000 371 23.0398 0.00000 372 23.1635 0.00000 373 23.1766 0.00000 374 23.2462 0.00000 375 23.3130 0.00000 376 23.3716 0.00000 377 23.4358 0.00000 378 23.4588 0.00000 379 23.5591 0.00000 380 23.6099 0.00000 381 23.6458 0.00000 382 23.8112 0.00000 383 23.8402 0.00000 384 23.9084 0.00000 385 23.9880 0.00000 386 24.1268 0.00000 387 24.2040 0.00000 388 24.2603 0.00000 389 24.2800 0.00000 390 24.4347 0.00000 391 24.5027 0.00000 392 24.6076 0.00000 393 24.7301 0.00000 394 24.7768 0.00000 395 24.8485 0.00000 396 24.9215 0.00000 397 25.0032 0.00000 398 25.1087 0.00000 399 25.1658 0.00000 400 25.2384 0.00000 401 25.2997 0.00000 402 25.3721 0.00000 403 25.3878 0.00000 404 25.4900 0.00000 405 25.5670 0.00000 406 25.6493 0.00000 407 25.7162 0.00000 408 25.8153 0.00000 409 25.8677 0.00000 410 25.9539 0.00000 411 26.0657 0.00000 412 26.0931 0.00000 413 26.2105 0.00000 414 26.2962 0.00000 415 26.3676 0.00000 416 26.4291 0.00000 417 26.4886 0.00000 418 26.5836 0.00000 419 26.6456 0.00000 420 26.7224 0.00000 421 26.8268 0.00000 422 26.8927 0.00000 423 26.9855 0.00000 424 27.0109 0.00000 425 27.0885 0.00000 426 27.1348 0.00000 427 27.2626 0.00000 428 27.2920 0.00000 429 27.3703 0.00000 430 27.4496 0.00000 431 27.5027 0.00000 432 27.5469 0.00000 433 27.6288 0.00000 434 27.7181 0.00000 435 27.8057 0.00000 436 27.8995 0.00000 437 27.9784 0.00000 438 28.0126 0.00000 439 28.0935 0.00000 440 28.1581 0.00000 441 28.2379 0.00000 442 28.3577 0.00000 443 28.3868 0.00000 444 28.4383 0.00000 445 28.4975 0.00000 446 28.5641 0.00000 447 28.6617 0.00000 448 28.7298 0.00000 449 28.8563 0.00000 450 28.9138 0.00000 451 28.9960 0.00000 452 29.0921 0.00000 453 29.1281 0.00000 454 29.2383 0.00000 455 29.2862 0.00000 456 29.3501 0.00000 457 29.4732 0.00000 458 29.5186 0.00000 459 29.5891 0.00000 460 29.6139 0.00000 461 29.7096 0.00000 462 29.7892 0.00000 463 29.8158 0.00000 464 29.9059 0.00000 465 29.9418 0.00000 466 29.9876 0.00000 467 30.0570 0.00000 468 30.1859 0.00000 469 30.3145 0.00000 470 30.3730 0.00000 471 30.4414 0.00000 472 30.4777 0.00000 473 30.5096 0.00000 474 30.6014 0.00000 475 30.6620 0.00000 476 30.6948 0.00000 477 30.7544 0.00000 478 30.7929 0.00000 479 30.8900 0.00000 480 30.9993 0.00000 481 31.0327 0.00000 482 31.1141 0.00000 483 31.1963 0.00000 484 31.2717 0.00000 485 31.3370 0.00000 486 31.4423 0.00000 487 31.5410 0.00000 488 31.5933 0.00000 489 31.7106 0.00000 490 31.7485 0.00000 491 31.7950 0.00000 492 31.9212 0.00000 493 31.9674 0.00000 494 32.0330 0.00000 495 32.0617 0.00000 496 32.1268 0.00000 497 32.2510 0.00000 498 32.2975 0.00000 499 32.3870 0.00000 500 32.4435 0.00000 501 32.5038 0.00000 502 32.5961 0.00000 503 32.6173 0.00000 504 32.7250 0.00000 505 32.7754 0.00000 506 32.8376 0.00000 507 32.8745 0.00000 508 32.9915 0.00000 509 33.0669 0.00000 510 33.0822 0.00000 511 33.1558 0.00000 512 33.2183 0.00000 513 33.2682 0.00000 514 33.3718 0.00000 515 33.4419 0.00000 516 33.4767 0.00000 517 33.5509 0.00000 518 33.6212 0.00000 519 33.6986 0.00000 520 33.7605 0.00000 521 33.7977 0.00000 522 33.9251 0.00000 523 33.9483 0.00000 524 34.0304 0.00000 525 34.0986 0.00000 526 34.1573 0.00000 527 34.2048 0.00000 528 34.2905 0.00000 529 34.3386 0.00000 530 34.4056 0.00000 531 34.4579 0.00000 532 34.5251 0.00000 533 34.6188 0.00000 534 34.7283 0.00000 535 34.7341 0.00000 536 34.8228 0.00000 537 34.8956 0.00000 538 34.9915 0.00000 539 35.0484 0.00000 540 35.0994 0.00000 541 35.1292 0.00000 542 35.1938 0.00000 543 35.2710 0.00000 544 35.3118 0.00000 545 35.4121 0.00000 546 35.5099 0.00000 547 35.5551 0.00000 548 35.5783 0.00000 549 35.7154 0.00000 550 35.7481 0.00000 551 35.8437 0.00000 552 35.8574 0.00000 553 35.9075 0.00000 554 35.9395 0.00000 555 36.0325 0.00000 556 36.0838 0.00000 557 36.1790 0.00000 558 36.2061 0.00000 559 36.3286 0.00000 560 36.3471 0.00000 561 36.4205 0.00000 562 36.4852 0.00000 563 36.5961 0.00000 564 36.6140 0.00000 565 36.6964 0.00000 566 36.7417 0.00000 567 36.7772 0.00000 568 36.8499 0.00000 569 36.9126 0.00000 570 36.9661 0.00000 571 37.0483 0.00000 572 37.0962 0.00000 573 37.2285 0.00000 574 37.2551 0.00000 575 37.3375 0.00000 576 37.3757 0.00000 577 37.4349 0.00000 578 37.5557 0.00000 579 37.5982 0.00000 580 37.6701 0.00000 581 37.7099 0.00000 582 37.8194 0.00000 583 37.8410 0.00000 584 37.9134 0.00000 585 37.9477 0.00000 586 38.0312 0.00000 587 38.0539 0.00000 588 38.0904 0.00000 589 38.1542 0.00000 590 38.1892 0.00000 591 38.2683 0.00000 592 38.3805 0.00000 593 38.4215 0.00000 594 38.4820 0.00000 595 38.5088 0.00000 596 38.6568 0.00000 597 38.7203 0.00000 598 38.7706 0.00000 599 38.8573 0.00000 600 38.8834 0.00000 601 38.9636 0.00000 602 39.0145 0.00000 603 39.0864 0.00000 604 39.2083 0.00000 605 39.2658 0.00000 606 39.4415 0.00000 k-point 13 : -0.3333 -0.3333 0.3333 band No. band energies occupation 1 -28.3745 2.00000 2 -28.2732 2.00000 3 -28.1302 2.00000 4 -27.9904 2.00000 5 -27.9533 2.00000 6 -27.7768 2.00000 7 -27.6542 2.00000 8 -27.5953 2.00000 9 -27.4661 2.00000 10 -27.3670 2.00000 11 -27.3242 2.00000 12 -27.1596 2.00000 13 -27.0009 2.00000 14 -26.9186 2.00000 15 -26.8061 2.00000 16 -26.5588 2.00000 17 -26.4141 2.00000 18 -26.3226 2.00000 19 -26.1643 2.00000 20 -26.1279 2.00000 21 -26.0500 2.00000 22 -26.0077 2.00000 23 -25.9247 2.00000 24 -25.9133 2.00000 25 -25.8554 2.00000 26 -25.8388 2.00000 27 -25.8074 2.00000 28 -25.6859 2.00000 29 -25.6040 2.00000 30 -25.5978 2.00000 31 -25.5641 2.00000 32 -25.5436 2.00000 33 -25.4973 2.00000 34 -25.4406 2.00000 35 -25.3679 2.00000 36 -24.8802 2.00000 37 -22.7556 2.00000 38 -22.3164 2.00000 39 -15.7867 2.00000 40 -15.7187 2.00000 41 -15.5081 2.00000 42 -15.2256 2.00000 43 -14.8710 2.00000 44 -14.4485 2.00000 45 -14.2452 2.00000 46 -13.8820 2.00000 47 -13.4590 2.00000 48 -13.0093 2.00000 49 -12.6321 2.00000 50 -12.5652 2.00000 51 -12.1354 2.00000 52 -11.7556 2.00000 53 -11.5088 2.00000 54 -11.3813 2.00000 55 -11.0648 2.00000 56 -11.0043 2.00000 57 -10.7813 2.00000 58 -10.6928 2.00000 59 -10.5027 2.00000 60 -10.4692 2.00000 61 -10.3371 2.00000 62 -10.1945 2.00000 63 -10.1628 2.00000 64 -10.1070 2.00000 65 -10.0486 2.00000 66 -9.9028 2.00000 67 -9.8356 2.00000 68 -9.8039 2.00000 69 -9.7306 2.00000 70 -9.7107 2.00000 71 -9.6278 2.00000 72 -9.6036 2.00000 73 -9.5534 2.00000 74 -9.4941 2.00000 75 -9.4443 2.00000 76 -9.3472 2.00000 77 -9.3204 2.00000 78 -9.2251 2.00000 79 -9.1589 2.00000 80 -9.0912 2.00000 81 -9.0363 2.00000 82 -8.9854 2.00000 83 -8.9391 2.00000 84 -8.9033 2.00000 85 -8.8164 2.00000 86 -8.7568 2.00000 87 -8.5987 2.00000 88 -8.5434 2.00000 89 -8.4313 2.00000 90 -8.2445 2.00000 91 -8.0905 2.00000 92 -7.9683 2.00000 93 -7.9490 2.00000 94 -7.2553 2.00000 95 -7.1119 2.00000 96 -6.9827 2.00000 97 -6.8208 2.00000 98 -6.7623 2.00000 99 -6.6178 2.00000 100 -6.5553 2.00000 101 -6.5176 2.00000 102 -6.4344 2.00000 103 -6.3901 2.00000 104 -6.3275 2.00000 105 -6.2925 2.00000 106 -6.2197 2.00000 107 -6.1317 2.00000 108 -6.1001 2.00000 109 -6.0337 2.00000 110 -5.9783 2.00000 111 -5.9487 2.00000 112 -5.9262 2.00000 113 -5.8817 2.00000 114 -5.8031 2.00000 115 -5.7816 2.00000 116 -5.7481 2.00000 117 -5.7150 2.00000 118 -5.6785 2.00000 119 -5.6487 2.00000 120 -5.5990 2.00000 121 -5.5705 2.00000 122 -5.5204 2.00000 123 -5.4650 2.00000 124 -5.4470 2.00000 125 -5.4060 2.00000 126 -5.3520 2.00000 127 -5.3282 2.00000 128 -5.3069 2.00000 129 -5.2405 2.00000 130 -5.2066 2.00000 131 -5.1752 2.00000 132 -5.1525 2.00000 133 -5.1148 2.00000 134 -5.0855 2.00000 135 -5.0418 2.00000 136 -5.0019 2.00000 137 -4.9763 2.00000 138 -4.9254 2.00000 139 -4.8733 2.00000 140 -4.8475 2.00000 141 -4.8189 2.00000 142 -4.7967 2.00000 143 -4.7815 2.00000 144 -4.7386 2.00000 145 -4.7281 2.00000 146 -4.6797 2.00000 147 -4.6547 2.00000 148 -4.6264 2.00000 149 -4.6070 2.00000 150 -4.5481 2.00000 151 -4.4979 2.00000 152 -4.4094 2.00000 153 -4.3365 2.00000 154 -4.3179 2.00000 155 -4.2945 2.00000 156 -4.2229 2.00000 157 -4.1690 2.00000 158 -4.1562 2.00000 159 -4.1129 2.00000 160 -4.0569 2.00000 161 -3.9686 2.00000 162 -3.8566 2.00000 163 -3.5502 2.00000 164 -3.4172 2.00000 165 -3.2405 2.00000 166 -3.1003 2.00000 167 -2.9325 2.00000 168 -2.6029 2.00000 169 -2.5847 2.00000 170 3.5636 0.00000 171 3.6457 0.00000 172 4.0046 0.00000 173 4.0937 0.00000 174 4.3606 0.00000 175 4.5872 0.00000 176 4.6570 0.00000 177 4.7472 0.00000 178 5.0124 0.00000 179 5.3148 0.00000 180 5.4482 0.00000 181 5.6111 0.00000 182 5.7987 0.00000 183 6.0246 0.00000 184 6.1531 0.00000 185 6.2564 0.00000 186 6.4319 0.00000 187 6.5672 0.00000 188 6.6924 0.00000 189 6.7844 0.00000 190 6.9200 0.00000 191 7.1030 0.00000 192 7.1244 0.00000 193 7.2057 0.00000 194 7.3087 0.00000 195 7.4582 0.00000 196 7.6409 0.00000 197 7.7244 0.00000 198 7.8052 0.00000 199 7.9447 0.00000 200 8.0665 0.00000 201 8.1231 0.00000 202 8.1918 0.00000 203 8.3839 0.00000 204 8.4290 0.00000 205 8.4624 0.00000 206 8.6029 0.00000 207 8.6567 0.00000 208 8.6960 0.00000 209 8.7809 0.00000 210 8.8871 0.00000 211 8.9871 0.00000 212 9.0306 0.00000 213 9.1839 0.00000 214 9.2308 0.00000 215 9.2972 0.00000 216 9.3276 0.00000 217 9.4272 0.00000 218 9.4810 0.00000 219 9.5430 0.00000 220 9.6477 0.00000 221 9.7497 0.00000 222 9.8128 0.00000 223 9.9399 0.00000 224 10.0006 0.00000 225 10.0819 0.00000 226 10.1522 0.00000 227 10.2495 0.00000 228 10.2960 0.00000 229 10.4389 0.00000 230 10.5140 0.00000 231 10.5765 0.00000 232 10.6582 0.00000 233 10.7505 0.00000 234 10.7900 0.00000 235 10.8653 0.00000 236 10.9185 0.00000 237 10.9946 0.00000 238 11.1761 0.00000 239 11.2159 0.00000 240 11.2558 0.00000 241 11.3613 0.00000 242 11.4793 0.00000 243 11.5218 0.00000 244 11.6531 0.00000 245 11.6876 0.00000 246 11.7238 0.00000 247 11.7803 0.00000 248 11.8431 0.00000 249 11.9858 0.00000 250 12.0518 0.00000 251 12.1814 0.00000 252 12.3001 0.00000 253 12.4858 0.00000 254 12.5260 0.00000 255 12.7239 0.00000 256 12.8106 0.00000 257 12.9803 0.00000 258 12.9999 0.00000 259 13.1786 0.00000 260 13.2399 0.00000 261 13.3966 0.00000 262 13.5204 0.00000 263 13.5653 0.00000 264 13.6872 0.00000 265 13.7849 0.00000 266 13.8989 0.00000 267 14.1506 0.00000 268 14.2182 0.00000 269 14.2899 0.00000 270 14.3449 0.00000 271 14.5344 0.00000 272 14.6123 0.00000 273 14.6548 0.00000 274 14.7232 0.00000 275 14.9672 0.00000 276 15.0225 0.00000 277 15.1325 0.00000 278 15.2038 0.00000 279 15.3038 0.00000 280 15.3979 0.00000 281 15.5377 0.00000 282 15.6027 0.00000 283 15.6989 0.00000 284 15.7887 0.00000 285 15.8520 0.00000 286 15.9752 0.00000 287 16.0299 0.00000 288 16.0929 0.00000 289 16.1602 0.00000 290 16.2554 0.00000 291 16.3868 0.00000 292 16.5345 0.00000 293 16.6025 0.00000 294 16.7446 0.00000 295 16.8176 0.00000 296 16.9149 0.00000 297 17.0169 0.00000 298 17.0876 0.00000 299 17.1840 0.00000 300 17.2447 0.00000 301 17.3747 0.00000 302 17.4097 0.00000 303 17.4939 0.00000 304 17.6236 0.00000 305 17.6782 0.00000 306 17.7414 0.00000 307 17.8178 0.00000 308 17.8517 0.00000 309 17.8968 0.00000 310 18.0358 0.00000 311 18.1050 0.00000 312 18.2056 0.00000 313 18.3240 0.00000 314 18.4204 0.00000 315 18.4817 0.00000 316 18.5096 0.00000 317 18.6247 0.00000 318 18.7018 0.00000 319 18.8068 0.00000 320 18.8802 0.00000 321 18.9224 0.00000 322 19.0554 0.00000 323 19.1208 0.00000 324 19.1636 0.00000 325 19.2144 0.00000 326 19.3680 0.00000 327 19.4549 0.00000 328 19.5886 0.00000 329 19.6406 0.00000 330 19.7234 0.00000 331 19.7699 0.00000 332 19.8654 0.00000 333 19.9748 0.00000 334 19.9942 0.00000 335 20.0568 0.00000 336 20.2009 0.00000 337 20.2544 0.00000 338 20.3503 0.00000 339 20.4088 0.00000 340 20.5444 0.00000 341 20.5760 0.00000 342 20.6520 0.00000 343 20.7278 0.00000 344 20.7891 0.00000 345 20.9069 0.00000 346 20.9599 0.00000 347 21.1178 0.00000 348 21.1855 0.00000 349 21.2703 0.00000 350 21.3093 0.00000 351 21.3442 0.00000 352 21.5045 0.00000 353 21.5637 0.00000 354 21.6201 0.00000 355 21.6650 0.00000 356 21.7459 0.00000 357 21.7848 0.00000 358 21.8504 0.00000 359 21.9235 0.00000 360 22.0113 0.00000 361 22.1039 0.00000 362 22.1980 0.00000 363 22.3311 0.00000 364 22.4268 0.00000 365 22.4992 0.00000 366 22.5471 0.00000 367 22.6479 0.00000 368 22.6927 0.00000 369 22.7470 0.00000 370 22.8484 0.00000 371 22.8967 0.00000 372 22.9908 0.00000 373 23.0584 0.00000 374 23.1457 0.00000 375 23.2106 0.00000 376 23.3192 0.00000 377 23.3864 0.00000 378 23.4449 0.00000 379 23.5695 0.00000 380 23.6622 0.00000 381 23.7597 0.00000 382 23.8378 0.00000 383 23.8839 0.00000 384 23.9706 0.00000 385 24.0127 0.00000 386 24.0992 0.00000 387 24.1780 0.00000 388 24.2953 0.00000 389 24.3834 0.00000 390 24.4061 0.00000 391 24.5511 0.00000 392 24.6078 0.00000 393 24.7483 0.00000 394 24.7994 0.00000 395 24.8388 0.00000 396 24.8921 0.00000 397 24.9737 0.00000 398 25.1230 0.00000 399 25.1562 0.00000 400 25.2724 0.00000 401 25.3155 0.00000 402 25.3798 0.00000 403 25.4140 0.00000 404 25.4942 0.00000 405 25.5616 0.00000 406 25.6910 0.00000 407 25.7644 0.00000 408 25.8404 0.00000 409 25.9204 0.00000 410 25.9525 0.00000 411 26.0459 0.00000 412 26.0717 0.00000 413 26.2223 0.00000 414 26.2482 0.00000 415 26.3185 0.00000 416 26.4304 0.00000 417 26.5236 0.00000 418 26.5989 0.00000 419 26.6561 0.00000 420 26.7831 0.00000 421 26.8210 0.00000 422 26.9103 0.00000 423 26.9231 0.00000 424 27.0131 0.00000 425 27.0717 0.00000 426 27.1615 0.00000 427 27.2329 0.00000 428 27.2730 0.00000 429 27.3430 0.00000 430 27.4349 0.00000 431 27.4802 0.00000 432 27.5607 0.00000 433 27.6324 0.00000 434 27.7296 0.00000 435 27.7800 0.00000 436 27.8601 0.00000 437 27.9393 0.00000 438 28.0477 0.00000 439 28.1602 0.00000 440 28.2204 0.00000 441 28.2482 0.00000 442 28.3010 0.00000 443 28.3854 0.00000 444 28.4633 0.00000 445 28.5358 0.00000 446 28.6468 0.00000 447 28.7079 0.00000 448 28.7183 0.00000 449 28.8138 0.00000 450 28.9115 0.00000 451 28.9849 0.00000 452 29.0337 0.00000 453 29.0798 0.00000 454 29.1477 0.00000 455 29.2425 0.00000 456 29.3558 0.00000 457 29.3988 0.00000 458 29.4637 0.00000 459 29.5163 0.00000 460 29.6099 0.00000 461 29.6971 0.00000 462 29.7676 0.00000 463 29.8241 0.00000 464 29.9021 0.00000 465 29.9619 0.00000 466 30.0337 0.00000 467 30.1171 0.00000 468 30.2074 0.00000 469 30.2494 0.00000 470 30.3216 0.00000 471 30.4065 0.00000 472 30.4782 0.00000 473 30.5611 0.00000 474 30.5970 0.00000 475 30.7140 0.00000 476 30.7758 0.00000 477 30.7956 0.00000 478 30.8895 0.00000 479 30.9921 0.00000 480 31.0953 0.00000 481 31.1402 0.00000 482 31.2202 0.00000 483 31.2803 0.00000 484 31.3303 0.00000 485 31.3754 0.00000 486 31.4803 0.00000 487 31.5679 0.00000 488 31.5848 0.00000 489 31.6498 0.00000 490 31.7264 0.00000 491 31.8214 0.00000 492 31.8936 0.00000 493 31.9240 0.00000 494 31.9857 0.00000 495 32.0745 0.00000 496 32.1724 0.00000 497 32.2093 0.00000 498 32.2481 0.00000 499 32.3089 0.00000 500 32.4314 0.00000 501 32.5177 0.00000 502 32.5463 0.00000 503 32.6329 0.00000 504 32.6916 0.00000 505 32.7189 0.00000 506 32.7858 0.00000 507 32.8706 0.00000 508 32.9377 0.00000 509 33.0035 0.00000 510 33.0248 0.00000 511 33.1189 0.00000 512 33.1452 0.00000 513 33.2748 0.00000 514 33.3518 0.00000 515 33.3947 0.00000 516 33.4656 0.00000 517 33.5304 0.00000 518 33.6209 0.00000 519 33.6814 0.00000 520 33.8309 0.00000 521 33.8904 0.00000 522 33.9072 0.00000 523 33.9683 0.00000 524 34.0481 0.00000 525 34.1194 0.00000 526 34.1729 0.00000 527 34.2342 0.00000 528 34.2923 0.00000 529 34.3748 0.00000 530 34.4317 0.00000 531 34.5143 0.00000 532 34.5769 0.00000 533 34.6555 0.00000 534 34.7621 0.00000 535 34.7855 0.00000 536 34.7937 0.00000 537 34.8521 0.00000 538 34.9424 0.00000 539 34.9584 0.00000 540 35.0187 0.00000 541 35.1289 0.00000 542 35.2219 0.00000 543 35.3192 0.00000 544 35.3468 0.00000 545 35.4173 0.00000 546 35.4782 0.00000 547 35.5579 0.00000 548 35.6177 0.00000 549 35.6538 0.00000 550 35.6929 0.00000 551 35.7521 0.00000 552 35.8185 0.00000 553 35.8868 0.00000 554 35.9199 0.00000 555 35.9991 0.00000 556 36.0665 0.00000 557 36.1582 0.00000 558 36.2576 0.00000 559 36.2679 0.00000 560 36.3095 0.00000 561 36.4244 0.00000 562 36.4755 0.00000 563 36.5268 0.00000 564 36.6339 0.00000 565 36.6682 0.00000 566 36.7006 0.00000 567 36.7899 0.00000 568 36.9045 0.00000 569 36.9411 0.00000 570 37.0088 0.00000 571 37.0524 0.00000 572 37.1016 0.00000 573 37.1646 0.00000 574 37.2200 0.00000 575 37.2537 0.00000 576 37.3734 0.00000 577 37.4306 0.00000 578 37.4782 0.00000 579 37.5923 0.00000 580 37.6499 0.00000 581 37.6894 0.00000 582 37.7403 0.00000 583 37.7956 0.00000 584 37.8866 0.00000 585 37.9400 0.00000 586 37.9981 0.00000 587 38.0800 0.00000 588 38.1918 0.00000 589 38.2333 0.00000 590 38.2877 0.00000 591 38.3752 0.00000 592 38.4228 0.00000 593 38.4736 0.00000 594 38.5300 0.00000 595 38.5918 0.00000 596 38.6493 0.00000 597 38.7010 0.00000 598 38.7499 0.00000 599 38.8505 0.00000 600 38.9242 0.00000 601 38.9404 0.00000 602 39.0002 0.00000 603 39.0472 0.00000 604 39.1287 0.00000 605 39.3221 0.00000 606 39.4784 0.00000 k-point 14 : 0.3333 -0.3333 0.3333 band No. band energies occupation 1 -28.3737 2.00000 2 -28.2750 2.00000 3 -28.1282 2.00000 4 -27.9901 2.00000 5 -27.9549 2.00000 6 -27.7753 2.00000 7 -27.6543 2.00000 8 -27.5941 2.00000 9 -27.4668 2.00000 10 -27.3850 2.00000 11 -27.3055 2.00000 12 -27.1595 2.00000 13 -27.0041 2.00000 14 -26.9177 2.00000 15 -26.8065 2.00000 16 -26.5586 2.00000 17 -26.4140 2.00000 18 -26.3227 2.00000 19 -26.1644 2.00000 20 -26.1287 2.00000 21 -26.0490 2.00000 22 -26.0078 2.00000 23 -25.9269 2.00000 24 -25.9120 2.00000 25 -25.8554 2.00000 26 -25.8372 2.00000 27 -25.8080 2.00000 28 -25.6863 2.00000 29 -25.6037 2.00000 30 -25.5978 2.00000 31 -25.5640 2.00000 32 -25.5436 2.00000 33 -25.4975 2.00000 34 -25.4406 2.00000 35 -25.3679 2.00000 36 -24.8800 2.00000 37 -22.7555 2.00000 38 -22.3163 2.00000 39 -15.7953 2.00000 40 -15.7056 2.00000 41 -15.5135 2.00000 42 -15.2245 2.00000 43 -14.8695 2.00000 44 -14.4518 2.00000 45 -14.2458 2.00000 46 -13.8770 2.00000 47 -13.4625 2.00000 48 -13.0124 2.00000 49 -12.6231 2.00000 50 -12.5666 2.00000 51 -12.1413 2.00000 52 -11.7509 2.00000 53 -11.5128 2.00000 54 -11.3805 2.00000 55 -11.0631 2.00000 56 -11.0053 2.00000 57 -10.7862 2.00000 58 -10.6897 2.00000 59 -10.5000 2.00000 60 -10.4659 2.00000 61 -10.3425 2.00000 62 -10.2102 2.00000 63 -10.1357 2.00000 64 -10.1105 2.00000 65 -10.0460 2.00000 66 -9.9055 2.00000 67 -9.8434 2.00000 68 -9.7881 2.00000 69 -9.7399 2.00000 70 -9.7173 2.00000 71 -9.6153 2.00000 72 -9.6073 2.00000 73 -9.5550 2.00000 74 -9.5010 2.00000 75 -9.4590 2.00000 76 -9.3428 2.00000 77 -9.3127 2.00000 78 -9.2201 2.00000 79 -9.1488 2.00000 80 -9.1045 2.00000 81 -9.0506 2.00000 82 -8.9941 2.00000 83 -8.9577 2.00000 84 -8.8592 2.00000 85 -8.8032 2.00000 86 -8.7604 2.00000 87 -8.6147 2.00000 88 -8.5361 2.00000 89 -8.4326 2.00000 90 -8.2458 2.00000 91 -8.0895 2.00000 92 -7.9846 2.00000 93 -7.9321 2.00000 94 -7.2543 2.00000 95 -7.0969 2.00000 96 -7.0077 2.00000 97 -6.8097 2.00000 98 -6.7639 2.00000 99 -6.6214 2.00000 100 -6.5602 2.00000 101 -6.5122 2.00000 102 -6.4406 2.00000 103 -6.3883 2.00000 104 -6.3326 2.00000 105 -6.3063 2.00000 106 -6.1965 2.00000 107 -6.1573 2.00000 108 -6.0677 2.00000 109 -6.0235 2.00000 110 -5.9800 2.00000 111 -5.9421 2.00000 112 -5.9185 2.00000 113 -5.8853 2.00000 114 -5.8301 2.00000 115 -5.7843 2.00000 116 -5.7481 2.00000 117 -5.7153 2.00000 118 -5.6737 2.00000 119 -5.6287 2.00000 120 -5.6159 2.00000 121 -5.5778 2.00000 122 -5.5034 2.00000 123 -5.4871 2.00000 124 -5.4426 2.00000 125 -5.4151 2.00000 126 -5.3475 2.00000 127 -5.3222 2.00000 128 -5.2898 2.00000 129 -5.2325 2.00000 130 -5.2194 2.00000 131 -5.1782 2.00000 132 -5.1558 2.00000 133 -5.1159 2.00000 134 -5.0758 2.00000 135 -5.0421 2.00000 136 -5.0149 2.00000 137 -4.9612 2.00000 138 -4.9217 2.00000 139 -4.8781 2.00000 140 -4.8516 2.00000 141 -4.8306 2.00000 142 -4.7997 2.00000 143 -4.7589 2.00000 144 -4.7516 2.00000 145 -4.7126 2.00000 146 -4.6932 2.00000 147 -4.6582 2.00000 148 -4.6430 2.00000 149 -4.6020 2.00000 150 -4.5344 2.00000 151 -4.4968 2.00000 152 -4.4123 2.00000 153 -4.3351 2.00000 154 -4.3147 2.00000 155 -4.3022 2.00000 156 -4.2158 2.00000 157 -4.1698 2.00000 158 -4.1508 2.00000 159 -4.1223 2.00000 160 -4.0618 2.00000 161 -3.9775 2.00000 162 -3.8373 2.00000 163 -3.5513 2.00000 164 -3.4250 2.00000 165 -3.2422 2.00000 166 -3.0927 2.00000 167 -2.9363 2.00000 168 -2.6127 2.00000 169 -2.5745 2.00000 170 3.5745 0.00000 171 3.6438 0.00000 172 3.9828 0.00000 173 4.0859 0.00000 174 4.3832 0.00000 175 4.5760 0.00000 176 4.6684 0.00000 177 4.7412 0.00000 178 4.9999 0.00000 179 5.3036 0.00000 180 5.4801 0.00000 181 5.6233 0.00000 182 5.7951 0.00000 183 6.0619 0.00000 184 6.1954 0.00000 185 6.2473 0.00000 186 6.4267 0.00000 187 6.5453 0.00000 188 6.6623 0.00000 189 6.7845 0.00000 190 6.9544 0.00000 191 7.0039 0.00000 192 7.1001 0.00000 193 7.1982 0.00000 194 7.3207 0.00000 195 7.4244 0.00000 196 7.5274 0.00000 197 7.7120 0.00000 198 7.9234 0.00000 199 8.0037 0.00000 200 8.0694 0.00000 201 8.1708 0.00000 202 8.2722 0.00000 203 8.3486 0.00000 204 8.4221 0.00000 205 8.4603 0.00000 206 8.5991 0.00000 207 8.6148 0.00000 208 8.7181 0.00000 209 8.7858 0.00000 210 8.8943 0.00000 211 9.0360 0.00000 212 9.0885 0.00000 213 9.1286 0.00000 214 9.1751 0.00000 215 9.2475 0.00000 216 9.3622 0.00000 217 9.4598 0.00000 218 9.5011 0.00000 219 9.5574 0.00000 220 9.6377 0.00000 221 9.7391 0.00000 222 9.8070 0.00000 223 9.9243 0.00000 224 9.9808 0.00000 225 10.0879 0.00000 226 10.1705 0.00000 227 10.2645 0.00000 228 10.3815 0.00000 229 10.4155 0.00000 230 10.4567 0.00000 231 10.5667 0.00000 232 10.6341 0.00000 233 10.7117 0.00000 234 10.7822 0.00000 235 10.8591 0.00000 236 10.9381 0.00000 237 10.9834 0.00000 238 11.0699 0.00000 239 11.2018 0.00000 240 11.2881 0.00000 241 11.3794 0.00000 242 11.4497 0.00000 243 11.4960 0.00000 244 11.5598 0.00000 245 11.6774 0.00000 246 11.7397 0.00000 247 11.8041 0.00000 248 11.8733 0.00000 249 11.9599 0.00000 250 12.1699 0.00000 251 12.2363 0.00000 252 12.3907 0.00000 253 12.4830 0.00000 254 12.5692 0.00000 255 12.7125 0.00000 256 12.7907 0.00000 257 12.9403 0.00000 258 13.0845 0.00000 259 13.1829 0.00000 260 13.3092 0.00000 261 13.3695 0.00000 262 13.4586 0.00000 263 13.5910 0.00000 264 13.6455 0.00000 265 13.7579 0.00000 266 13.8721 0.00000 267 14.1113 0.00000 268 14.1645 0.00000 269 14.3346 0.00000 270 14.4187 0.00000 271 14.5258 0.00000 272 14.6244 0.00000 273 14.6822 0.00000 274 14.7998 0.00000 275 14.8596 0.00000 276 14.9753 0.00000 277 15.0964 0.00000 278 15.1794 0.00000 279 15.2679 0.00000 280 15.3191 0.00000 281 15.4414 0.00000 282 15.5984 0.00000 283 15.6945 0.00000 284 15.7700 0.00000 285 15.8828 0.00000 286 15.9997 0.00000 287 16.0680 0.00000 288 16.1653 0.00000 289 16.2597 0.00000 290 16.3697 0.00000 291 16.4519 0.00000 292 16.5466 0.00000 293 16.6067 0.00000 294 16.6753 0.00000 295 16.7946 0.00000 296 16.9090 0.00000 297 17.0227 0.00000 298 17.0588 0.00000 299 17.1486 0.00000 300 17.2066 0.00000 301 17.3574 0.00000 302 17.4407 0.00000 303 17.5078 0.00000 304 17.5767 0.00000 305 17.6138 0.00000 306 17.7039 0.00000 307 17.8089 0.00000 308 17.8566 0.00000 309 18.0029 0.00000 310 18.0383 0.00000 311 18.1440 0.00000 312 18.2400 0.00000 313 18.3223 0.00000 314 18.4426 0.00000 315 18.4965 0.00000 316 18.6043 0.00000 317 18.7026 0.00000 318 18.7558 0.00000 319 18.8552 0.00000 320 18.8904 0.00000 321 18.9687 0.00000 322 19.0015 0.00000 323 19.0759 0.00000 324 19.1204 0.00000 325 19.2022 0.00000 326 19.2899 0.00000 327 19.3784 0.00000 328 19.4612 0.00000 329 19.6144 0.00000 330 19.6990 0.00000 331 19.7712 0.00000 332 19.8397 0.00000 333 19.9880 0.00000 334 20.0411 0.00000 335 20.0921 0.00000 336 20.1684 0.00000 337 20.2641 0.00000 338 20.3219 0.00000 339 20.4049 0.00000 340 20.5059 0.00000 341 20.5849 0.00000 342 20.6856 0.00000 343 20.7774 0.00000 344 20.8032 0.00000 345 20.8723 0.00000 346 21.0095 0.00000 347 21.0716 0.00000 348 21.1448 0.00000 349 21.2265 0.00000 350 21.2369 0.00000 351 21.3645 0.00000 352 21.4660 0.00000 353 21.5422 0.00000 354 21.5611 0.00000 355 21.6992 0.00000 356 21.7353 0.00000 357 21.8122 0.00000 358 21.9164 0.00000 359 21.9888 0.00000 360 22.0994 0.00000 361 22.1618 0.00000 362 22.2663 0.00000 363 22.2994 0.00000 364 22.3420 0.00000 365 22.5130 0.00000 366 22.5503 0.00000 367 22.6422 0.00000 368 22.7362 0.00000 369 22.7775 0.00000 370 22.8434 0.00000 371 22.9162 0.00000 372 23.0183 0.00000 373 23.0908 0.00000 374 23.1685 0.00000 375 23.2096 0.00000 376 23.3312 0.00000 377 23.4216 0.00000 378 23.5003 0.00000 379 23.5499 0.00000 380 23.6078 0.00000 381 23.6954 0.00000 382 23.8051 0.00000 383 23.8307 0.00000 384 23.9265 0.00000 385 24.0177 0.00000 386 24.0381 0.00000 387 24.2194 0.00000 388 24.2927 0.00000 389 24.3553 0.00000 390 24.4189 0.00000 391 24.5537 0.00000 392 24.6137 0.00000 393 24.6670 0.00000 394 24.7330 0.00000 395 24.9087 0.00000 396 24.9511 0.00000 397 25.0162 0.00000 398 25.1108 0.00000 399 25.1466 0.00000 400 25.2255 0.00000 401 25.2765 0.00000 402 25.3761 0.00000 403 25.4527 0.00000 404 25.5273 0.00000 405 25.5710 0.00000 406 25.6221 0.00000 407 25.7514 0.00000 408 25.8222 0.00000 409 25.8859 0.00000 410 25.9974 0.00000 411 26.0608 0.00000 412 26.1549 0.00000 413 26.1988 0.00000 414 26.2296 0.00000 415 26.2870 0.00000 416 26.4112 0.00000 417 26.5013 0.00000 418 26.5532 0.00000 419 26.6825 0.00000 420 26.7495 0.00000 421 26.8345 0.00000 422 26.9113 0.00000 423 26.9723 0.00000 424 27.0315 0.00000 425 27.0923 0.00000 426 27.1881 0.00000 427 27.2401 0.00000 428 27.3004 0.00000 429 27.3276 0.00000 430 27.4255 0.00000 431 27.5019 0.00000 432 27.5722 0.00000 433 27.6017 0.00000 434 27.7319 0.00000 435 27.8192 0.00000 436 27.8769 0.00000 437 28.0340 0.00000 438 28.0741 0.00000 439 28.1480 0.00000 440 28.1935 0.00000 441 28.2349 0.00000 442 28.3634 0.00000 443 28.4066 0.00000 444 28.4766 0.00000 445 28.5777 0.00000 446 28.5987 0.00000 447 28.6833 0.00000 448 28.7401 0.00000 449 28.8338 0.00000 450 28.8878 0.00000 451 28.9770 0.00000 452 29.0787 0.00000 453 29.1466 0.00000 454 29.2072 0.00000 455 29.2431 0.00000 456 29.3214 0.00000 457 29.3832 0.00000 458 29.5301 0.00000 459 29.5851 0.00000 460 29.6188 0.00000 461 29.6821 0.00000 462 29.7395 0.00000 463 29.8209 0.00000 464 29.9168 0.00000 465 29.9502 0.00000 466 30.0191 0.00000 467 30.0577 0.00000 468 30.1312 0.00000 469 30.2536 0.00000 470 30.3381 0.00000 471 30.3987 0.00000 472 30.4940 0.00000 473 30.5431 0.00000 474 30.6152 0.00000 475 30.7186 0.00000 476 30.7503 0.00000 477 30.8281 0.00000 478 30.8938 0.00000 479 30.9780 0.00000 480 31.0525 0.00000 481 31.0876 0.00000 482 31.1692 0.00000 483 31.2150 0.00000 484 31.2879 0.00000 485 31.3296 0.00000 486 31.4157 0.00000 487 31.4869 0.00000 488 31.5710 0.00000 489 31.6132 0.00000 490 31.6997 0.00000 491 31.7887 0.00000 492 31.8212 0.00000 493 31.9311 0.00000 494 31.9983 0.00000 495 32.0565 0.00000 496 32.1225 0.00000 497 32.2070 0.00000 498 32.2655 0.00000 499 32.3248 0.00000 500 32.3863 0.00000 501 32.4897 0.00000 502 32.5415 0.00000 503 32.6038 0.00000 504 32.7036 0.00000 505 32.7787 0.00000 506 32.8488 0.00000 507 32.9122 0.00000 508 32.9268 0.00000 509 33.0361 0.00000 510 33.1554 0.00000 511 33.1723 0.00000 512 33.2711 0.00000 513 33.3076 0.00000 514 33.3826 0.00000 515 33.4317 0.00000 516 33.4836 0.00000 517 33.5637 0.00000 518 33.5880 0.00000 519 33.6410 0.00000 520 33.7800 0.00000 521 33.8415 0.00000 522 33.8854 0.00000 523 33.9518 0.00000 524 34.0398 0.00000 525 34.0664 0.00000 526 34.1603 0.00000 527 34.2077 0.00000 528 34.2313 0.00000 529 34.3469 0.00000 530 34.4509 0.00000 531 34.4695 0.00000 532 34.5301 0.00000 533 34.5646 0.00000 534 34.6792 0.00000 535 34.7632 0.00000 536 34.8399 0.00000 537 34.8733 0.00000 538 34.9540 0.00000 539 34.9831 0.00000 540 35.0259 0.00000 541 35.0954 0.00000 542 35.1742 0.00000 543 35.2878 0.00000 544 35.4040 0.00000 545 35.4203 0.00000 546 35.4483 0.00000 547 35.5068 0.00000 548 35.5482 0.00000 549 35.6545 0.00000 550 35.7082 0.00000 551 35.8188 0.00000 552 35.8862 0.00000 553 35.9814 0.00000 554 36.0148 0.00000 555 36.0756 0.00000 556 36.1434 0.00000 557 36.2253 0.00000 558 36.2653 0.00000 559 36.2879 0.00000 560 36.4154 0.00000 561 36.4676 0.00000 562 36.4762 0.00000 563 36.5758 0.00000 564 36.6704 0.00000 565 36.6980 0.00000 566 36.7357 0.00000 567 36.8193 0.00000 568 36.9104 0.00000 569 36.9351 0.00000 570 37.0089 0.00000 571 37.0474 0.00000 572 37.0711 0.00000 573 37.1288 0.00000 574 37.2110 0.00000 575 37.2580 0.00000 576 37.3727 0.00000 577 37.4973 0.00000 578 37.5407 0.00000 579 37.5735 0.00000 580 37.6422 0.00000 581 37.7581 0.00000 582 37.7956 0.00000 583 37.8307 0.00000 584 37.9096 0.00000 585 37.9524 0.00000 586 38.0065 0.00000 587 38.0442 0.00000 588 38.1620 0.00000 589 38.2264 0.00000 590 38.2606 0.00000 591 38.2978 0.00000 592 38.3780 0.00000 593 38.4245 0.00000 594 38.4715 0.00000 595 38.5054 0.00000 596 38.6259 0.00000 597 38.6811 0.00000 598 38.7925 0.00000 599 38.8257 0.00000 600 38.8514 0.00000 601 38.9098 0.00000 602 39.0088 0.00000 603 39.0668 0.00000 604 39.2687 0.00000 605 39.3245 0.00000 606 39.4285 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 pseudopotential strength for first ion, spin component: 1 10.208 13.576 0.001 0.005 0.009 -0.002 -0.015 -0.028 13.576 18.053 0.001 0.006 0.012 -0.003 -0.020 -0.037 0.001 0.001 -4.375 0.008 -0.006 8.577 -0.016 0.012 0.005 0.006 0.008 -4.373 -0.001 -0.016 8.574 0.002 0.009 0.012 -0.006 -0.001 -4.370 0.012 0.002 8.567 -0.002 -0.003 8.577 -0.016 0.012 -18.954 0.032 -0.024 -0.015 -0.020 -0.016 8.574 0.002 0.032 -18.948 -0.005 -0.028 -0.037 0.012 0.002 8.567 -0.024 -0.005 -18.935 total augmentation occupancy for first ion, spin component: 1 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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 ---------------------------------------- VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.102E+03 -.946E+01 -.185E+02 -.112E+03 0.889E+01 0.133E+02 0.967E+01 0.661E+00 0.538E+01 0.395E-01 -.473E-01 -.349E-01 0.760E+02 -.122E+02 -.871E+02 -.793E+02 0.192E+01 0.885E+02 0.333E+01 0.103E+02 -.147E+01 -.762E-01 -.269E-02 -.329E-01 -.163E+02 -.724E+02 -.312E+02 0.164E+02 0.724E+02 0.291E+02 0.637E-03 -.102E+00 0.199E+01 -.120E-01 -.944E-02 0.125E+00 0.292E+00 0.242E+02 0.545E+02 -.646E+00 -.303E+02 -.470E+02 0.488E+00 0.603E+01 -.761E+01 -.313E-01 -.181E-01 -.454E-01 0.725E+02 -.135E+02 -.141E+02 -.803E+02 0.185E+02 0.160E+02 0.797E+01 -.491E+01 -.166E+01 0.651E-02 -.414E-01 -.558E-01 0.336E+02 0.937E+02 -.216E+02 -.342E+02 -.928E+02 0.216E+02 0.548E+00 -.106E+01 -.554E-01 0.309E-01 -.302E-01 -.192E-01 0.316E+02 0.441E+02 0.484E+01 -.392E+02 -.418E+02 -.119E+02 0.766E+01 -.238E+01 0.721E+01 -.342E-01 -.315E-01 -.691E-02 -.255E+02 0.132E+02 0.288E+02 0.298E+02 -.954E+01 -.212E+02 -.425E+01 -.371E+01 -.758E+01 -.361E-01 -.320E-01 -.295E-01 -.436E+02 -.343E+01 -.231E+02 0.430E+02 0.632E+01 0.128E+02 0.556E+00 -.282E+01 0.102E+02 -.134E-01 -.446E-01 0.271E-01 -.527E+02 -.486E+01 -.555E+02 0.584E+02 0.128E+02 0.573E+02 -.562E+01 -.778E+01 -.159E+01 -.209E-01 -.310E-01 0.149E-01 -.144E+02 -.283E+02 -.396E+02 0.127E+02 0.200E+02 0.355E+02 0.175E+01 0.838E+01 0.406E+01 0.278E-02 0.195E-01 -.187E-02 -.840E+02 -.295E+02 -.746E+02 0.923E+02 0.301E+02 0.693E+02 -.856E+01 -.739E+00 0.529E+01 0.155E-01 -.109E-01 0.140E-01 0.126E+00 -.320E+02 0.598E+02 0.754E+01 0.360E+02 -.565E+02 -.757E+01 -.405E+01 -.327E+01 0.284E-01 0.310E-01 -.306E-01 0.298E+02 -.804E+02 0.943E+01 -.365E+02 0.878E+02 -.623E+01 0.667E+01 -.740E+01 -.310E+01 0.615E-02 0.157E-01 -.268E-01 -.536E+01 -.239E+02 0.735E+02 -.147E+01 0.298E+02 -.744E+02 0.693E+01 -.602E+01 0.111E+01 -.893E-02 0.724E-01 -.467E-01 0.979E+01 0.873E+01 0.618E+02 -.333E+01 -.161E+02 -.628E+02 -.661E+01 0.738E+01 0.118E+01 0.438E-01 0.405E-01 -.439E-01 -.342E+02 -.700E+02 0.555E+02 0.431E+02 0.757E+02 -.555E+02 -.898E+01 -.577E+01 -.781E-01 0.168E-01 -.646E-02 0.362E-01 -.803E+01 -.602E+01 0.106E+03 0.778E+00 -.449E+00 -.110E+03 0.738E+01 0.660E+01 0.379E+01 -.614E-01 0.707E-02 -.413E-01 -.183E+02 0.299E+03 -.473E+03 0.314E+02 -.330E+03 0.515E+03 -.131E+02 0.307E+02 -.423E+02 0.791E-01 -.137E+00 0.920E-01 -.384E+02 -.396E+03 -.663E+02 0.759E+02 0.435E+03 0.576E+02 -.377E+02 -.393E+02 0.873E+01 0.154E+00 0.699E-01 -.721E-01 0.166E+02 -.391E+03 0.940E+02 -.284E+02 0.429E+03 -.132E+03 0.120E+02 -.379E+02 0.384E+02 -.942E-01 0.114E+00 -.143E+00 0.192E+03 0.239E+03 -.123E+03 -.228E+03 -.278E+03 0.136E+03 0.363E+02 0.385E+02 -.123E+02 -.804E-01 -.388E-01 0.118E+00 -.528E+02 -.392E+03 -.158E+03 0.439E+02 0.436E+03 0.194E+03 0.898E+01 -.441E+02 -.357E+02 -.458E-01 0.682E-01 0.111E+00 -.292E+03 0.640E+02 -.139E+03 0.343E+03 -.842E+02 0.150E+03 -.504E+02 0.202E+02 -.116E+02 0.820E-01 -.124E-01 0.114E+00 -.168E+03 0.118E+03 0.549E+03 0.192E+03 -.127E+03 -.598E+03 -.240E+02 0.945E+01 0.491E+02 -.105E-01 -.416E-01 -.492E-01 0.768E+01 -.357E+03 0.197E+03 -.254E+02 0.410E+03 -.202E+03 0.177E+02 -.531E+02 0.510E+01 -.581E-01 0.113E-01 -.809E-01 -.125E+03 -.315E+02 0.306E+03 0.171E+03 0.471E+02 -.332E+03 -.464E+02 -.155E+02 0.267E+02 0.857E-01 -.169E-01 -.761E-01 -.752E+02 0.667E+02 0.475E+03 0.102E+03 -.549E+02 -.525E+03 -.269E+02 -.117E+02 0.501E+02 0.672E-01 -.477E-01 -.585E-01 0.175E+03 0.401E+03 0.550E+02 -.208E+03 -.447E+03 -.647E+02 0.322E+02 0.462E+02 0.983E+01 0.212E-01 -.115E-02 -.406E-01 -.409E+02 0.256E+03 -.384E+03 0.781E+02 -.272E+03 0.423E+03 -.373E+02 0.157E+02 -.394E+02 0.805E-01 -.326E-01 0.219E-01 -.167E+03 0.455E+03 -.192E+03 0.189E+03 -.507E+03 0.199E+03 -.224E+02 0.530E+02 -.667E+01 -.532E-01 -.121E-01 -.118E-01 -.107E+03 -.386E+01 -.345E+03 0.131E+03 0.327E+02 0.380E+03 -.234E+02 -.287E+02 -.354E+02 -.894E-01 -.102E+00 0.117E-03 -.182E+03 0.330E+03 0.361E+03 0.198E+03 -.377E+03 -.390E+03 -.168E+02 0.461E+02 0.283E+02 -.665E-01 -.488E-01 -.474E-01 0.155E+03 -.671E+02 0.392E+03 -.198E+03 0.890E+02 -.422E+03 0.432E+02 -.219E+02 0.301E+02 -.500E-01 -.488E-01 -.517E-01 0.266E+03 0.191E+03 -.372E+03 -.305E+03 -.217E+03 0.400E+03 0.384E+02 0.270E+02 -.286E+02 0.440E-01 -.111E+00 0.766E-01 -.254E+03 -.110E+02 -.425E+03 0.294E+03 0.221E+02 0.462E+03 -.395E+02 -.110E+02 -.367E+02 -.803E-01 -.935E-01 0.453E-01 -.757E+02 0.388E+03 -.241E+03 0.750E+02 -.436E+03 0.267E+03 0.648E+00 0.475E+02 -.264E+02 -.523E-01 -.147E-01 0.937E-01 0.149E+03 0.159E+03 0.192E+03 -.188E+03 -.168E+03 -.236E+03 0.388E+02 0.910E+01 0.435E+02 0.450E-02 -.392E-01 -.141E-01 0.206E+03 -.399E+03 -.224E+03 -.244E+03 0.440E+03 0.236E+03 0.379E+02 -.413E+02 -.121E+02 0.707E-01 0.525E-01 0.182E-01 -.266E+03 -.270E+03 -.235E+03 0.314E+03 0.293E+03 0.251E+03 -.478E+02 -.231E+02 -.159E+02 -.822E-01 0.455E-01 0.350E-02 0.575E+02 -.158E+03 -.486E+03 -.647E+02 0.179E+03 0.537E+03 0.720E+01 -.210E+02 -.507E+02 0.418E-01 0.119E-01 0.487E-01 0.184E+03 0.140E+03 -.149E+03 -.233E+03 -.161E+03 0.135E+03 0.489E+02 0.216E+02 0.145E+02 0.991E-01 -.407E-01 0.106E-01 0.917E+02 0.255E+03 0.454E+03 -.956E+02 -.288E+03 -.498E+03 0.392E+01 0.338E+02 0.442E+02 0.425E-01 0.381E-01 -.756E-02 0.406E+03 -.181E+03 0.724E+02 -.459E+03 0.188E+03 -.539E+02 0.536E+02 -.659E+01 -.184E+02 0.670E-01 0.507E-01 -.633E-01 0.498E+02 0.246E+03 0.220E+03 -.608E+02 -.301E+03 -.228E+03 0.110E+02 0.541E+02 0.769E+01 0.169E-01 -.164E-01 -.455E-01 -.291E+03 -.755E+02 0.146E+03 0.345E+03 0.830E+02 -.163E+03 -.535E+02 -.758E+01 0.166E+02 -.353E-01 0.495E-01 -.595E-01 -.386E+03 -.481E+02 -.153E+03 0.425E+03 0.509E+02 0.192E+03 -.392E+02 -.280E+01 -.385E+02 -.986E-01 0.547E-01 -.964E-01 -.139E+03 0.239E+03 0.309E+03 0.153E+03 -.282E+03 -.343E+03 -.138E+02 0.425E+02 0.334E+02 -.644E-01 0.130E+00 0.219E-01 0.867E+02 -.196E+03 -.206E+03 -.914E+02 0.229E+03 0.249E+03 0.460E+01 -.334E+02 -.430E+02 0.564E-01 0.303E-01 -.721E-01 0.429E+03 -.116E+03 0.309E+03 -.470E+03 0.131E+03 -.345E+03 0.401E+02 -.154E+02 0.360E+02 0.121E+00 0.792E-01 -.505E-01 0.987E+02 0.173E+03 0.180E+03 -.107E+03 -.216E+03 -.211E+03 0.868E+01 0.427E+02 0.307E+02 0.309E-01 0.137E+00 0.130E+00 0.443E+03 -.175E+03 0.470E+00 -.492E+03 0.197E+03 0.117E+02 0.485E+02 -.213E+02 -.121E+02 0.165E+00 -.725E-01 -.204E-02 -.467E+03 -.897E+02 0.261E+03 0.518E+03 0.941E+02 -.278E+03 -.503E+02 -.442E+01 0.176E+02 -.195E+00 0.804E-02 0.278E-01 0.586E+02 -.258E+03 0.217E+02 -.665E+02 0.298E+03 0.137E+02 0.781E+01 -.403E+02 -.353E+02 -.288E-01 -.108E+00 -.140E+00 -.376E+02 -.374E+03 -.302E+02 0.493E+02 0.415E+03 0.153E+02 -.117E+02 -.411E+02 0.147E+02 -.575E-02 0.827E-01 0.711E-01 0.595E+02 0.178E+03 -.236E+03 -.794E+02 -.185E+03 0.273E+03 0.199E+02 0.705E+01 -.365E+02 0.751E-02 -.861E-01 -.208E-01 0.416E+02 0.987E+01 -.386E+02 -.465E+02 -.128E+02 0.405E+02 0.503E+01 0.296E+01 -.207E+01 -.284E-01 -.120E-01 0.485E-02 -.409E+02 -.316E+02 0.964E+01 0.442E+02 0.359E+02 -.131E+02 -.321E+01 -.430E+01 0.338E+01 -.148E-01 -.208E-01 0.192E-01 ----------------------------------------------------------------------------------------------- 0.209E+02 -.145E+02 0.177E+02 -.213E-12 -.426E-12 0.599E-12 -.209E+02 0.147E+02 -.173E+02 -.174E-03 -.239E+00 -.373E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.39047 5.09162 7.71178 -0.072685 0.038825 0.196859 2.21947 6.00764 8.24346 0.014747 0.091459 -0.119554 2.80919 6.35993 1.54697 0.069698 -0.106721 0.033408 2.44943 4.10542 5.27985 0.102987 -0.024240 -0.114125 3.53557 4.04308 6.39146 0.146164 0.048280 0.115367 4.44158 1.70663 6.37488 0.008535 -0.195872 -0.078184 0.86051 2.59879 6.84410 -0.019464 -0.167065 0.147976 1.25843 3.06422 5.37280 0.021735 -0.072218 -0.003701 7.93424 3.60443 8.52162 -0.119080 0.018197 -0.014904 8.42449 2.50026 7.41100 0.109346 0.149429 0.199715 7.39504 6.18377 7.37901 0.018617 0.078374 -0.059508 7.08547 4.93469 8.28110 -0.233488 -0.176071 0.029269 6.51566 6.56681 4.78548 0.119748 0.029117 -0.039707 7.44343 5.85625 5.83282 -0.023115 -0.008661 0.067711 8.35623 8.19404 3.68099 0.094625 0.018088 0.106603 6.95998 7.97730 4.32642 -0.113554 0.041760 0.151289 7.54537 0.79681 1.70780 -0.118890 -0.125247 -0.065758 8.43414 0.49072 2.91405 0.063242 0.134535 -0.024840 3.70096 4.32070 8.80480 0.024404 0.054460 -0.092369 4.33080 6.04691 7.48772 -0.059338 -0.079142 -0.045974 1.92879 6.92385 7.28102 -0.024135 0.064450 -0.052315 1.88348 5.38951 1.80359 0.071005 0.026219 0.066399 2.59388 7.39226 2.38349 -0.032586 0.090485 -0.005068 4.03989 5.86058 1.83428 -0.100942 0.020168 0.126283 3.03959 3.83800 4.07693 0.036251 -0.065873 0.037925 2.00659 5.38649 5.20539 -0.112231 -0.051148 0.083886 4.66758 4.42731 5.75053 -0.038302 0.008440 0.038075 5.06145 2.00878 5.21933 0.096778 0.069308 0.002005 3.67161 0.62104 6.14284 -0.033261 0.060228 0.061979 5.34562 1.34521 7.31085 -0.025125 0.023677 0.036266 1.37759 1.36009 7.00196 0.047241 0.112692 0.071807 1.48899 3.45931 7.71294 -0.011548 -0.038767 -0.045780 1.67812 1.95389 4.71461 -0.067679 -0.029351 -0.030967 0.22917 3.60793 4.68812 -0.073908 0.029494 -0.015194 6.99755 2.90416 0.19381 0.008627 0.033155 -0.010428 8.94197 3.88739 0.35485 -0.008079 -0.074969 0.042494 8.42879 1.34373 8.14416 -0.025559 0.030994 -0.090963 7.54823 2.32211 6.41661 -0.160239 0.004082 -0.141132 6.47816 7.14595 7.64375 0.055465 -0.079466 0.012345 8.59508 6.67638 7.78117 0.056800 -0.003700 0.010585 6.94145 5.45597 0.49989 0.014969 -0.025697 -0.076471 5.90591 4.40758 7.88031 0.268613 0.047986 0.005333 6.46451 5.73849 3.70265 0.079572 0.054219 -0.044596 5.25367 6.74222 5.24081 -0.039337 0.111457 0.051153 7.18464 4.52709 5.71549 -0.017010 0.033386 -0.101882 8.72392 6.05629 5.42673 -0.146398 -0.034032 -0.007116 0.26929 8.28359 4.65857 0.044151 0.055760 -0.031903 8.66306 7.15421 2.85788 -0.018164 0.016434 -0.073126 6.86980 8.79186 5.42340 0.019098 0.005850 -0.027437 6.00847 8.34458 3.42011 0.003656 0.005474 0.045178 7.35057 8.71325 0.94802 -0.044443 -0.076188 -0.008140 6.33413 1.32672 2.04158 -0.000446 -0.050434 0.066993 0.68167 0.59135 2.43961 0.048316 -0.065343 0.022037 8.22599 1.49122 3.82179 -0.085415 0.014680 -0.018306 2.73991 6.82292 0.26528 -0.031316 -0.190214 -0.149249 3.68153 2.73738 6.90374 0.015259 0.091951 -0.011092 1.32935 5.47889 8.59884 0.137511 0.032022 -0.159794 8.10183 1.53339 1.13678 0.058580 -0.004718 -0.069356 ----------------------------------------------------------------------------------- total drift: -0.009344 -0.007430 -0.000645 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.2467199102 eV energy without entropy= -320.2467199102 energy(sigma->0) = -320.24671991 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- plasma frequency squared (from intraband transitions) (eV^2) -------------------------------------------------------------------------------------- 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 electrical conductivity sigma (Mega S m-1) (frequency dependency in vasprun.xml) -------------------------------------------------------------------------------------- 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 plasma frequency squared (from interband transitions, int dw w eps(2)(w)) (eV^2) -------------------------------------------------------------------------------------- 361.661 0.000 -0.179 -0.041 1.113 0.011 -0.179 0.041 361.792 0.000 2.161 -0.007 1.113 -0.011 2.161 0.007 359.982 0.000 -------------------------------------------------------------------------------------- sumrule: sum of plasma frequencies squared should yield (valence only): 630.944 Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m) ^*) -------------------------------------------------------------------------------------- 0.000 -0.001 0.000 0.001 0.000 -0.001 -0.000 0.001 0.000 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.27164 0.00031 0.00035 0.00035 0.00305 0.00208 0.00011 0.54328 0.00062 0.00070 0.00070 0.00166 0.00118 0.00004 0.81492 0.00093 0.00106 0.00106 0.00112 0.00085 -0.00000 1.08656 0.00126 0.00143 0.00143 0.00083 0.00069 -0.00003 1.35821 0.00159 0.00181 0.00181 0.00066 0.00061 -0.00005 1.62985 0.00193 0.00220 0.00221 0.00053 0.00056 -0.00008 1.90149 0.00229 0.00261 0.00262 0.00044 0.00054 -0.00010 2.17313 0.00267 0.00305 0.00307 0.00037 0.00054 -0.00013 2.44477 0.00307 0.00352 0.00354 0.00032 0.00055 -0.00016 2.71641 0.00351 0.00402 0.00405 0.00027 0.00057 -0.00019 2.98805 0.00397 0.00457 0.00461 0.00022 0.00060 -0.00023 3.25969 0.00449 0.00517 0.00522 0.00018 0.00064 -0.00028 3.53134 0.00505 0.00584 0.00590 0.00014 0.00069 -0.00034 3.80298 0.00568 0.00659 0.00667 0.00010 0.00076 -0.00041 4.07462 0.00639 0.00745 0.00756 0.00006 0.00084 -0.00049 4.34626 0.00720 0.00844 0.00859 0.00001 0.00094 -0.00061 4.61790 0.00816 0.00961 0.00982 -0.00004 0.00108 -0.00076 4.88954 0.00932 0.01102 0.01132 -0.00010 0.00125 -0.00098 5.16118 0.01077 0.01280 0.01322 -0.00017 0.00147 -0.00129 5.43282 0.01272 0.01515 0.01577 -0.00026 0.00176 -0.00179 5.70447 0.01578 0.01868 0.01954 -0.00032 0.00208 -0.00268 5.97611 0.02421 0.02697 0.02702 0.00018 0.00175 -0.00473 6.24775 0.04289 0.04413 0.04838 0.00092 0.00380 -0.00821 6.51939 0.05989 0.05795 0.08814 -0.00084 0.00967 -0.02311 6.79103 0.12778 0.12861 0.14249 -0.03399 0.04259 -0.05431 7.06267 0.18009 0.29540 0.42485 -0.04356 0.14761 -0.11964 7.33431 0.19876 0.35059 0.45537 -0.05364 0.15200 -0.12378 7.60595 0.20392 0.30869 0.30686 -0.04638 0.05498 -0.06039 7.87760 0.27344 0.39493 0.39384 0.04431 -0.02619 -0.02322 8.14924 0.38320 0.44525 0.51114 0.00374 -0.00386 -0.08185 8.42088 0.53509 0.68927 0.76739 0.06380 -0.06015 -0.00966 8.69252 0.78793 1.06397 1.04868 0.01357 0.09526 -0.02169 8.96416 0.85539 1.20749 1.08382 -0.04498 0.01146 -0.00166 9.23580 0.81505 1.41359 1.36821 -0.04080 0.01037 -0.14900 9.50744 1.13718 1.63149 1.34210 -0.09397 0.07829 -0.11670 9.77908 1.05265 1.42991 1.26947 -0.05910 0.14306 -0.00893 10.05072 1.00759 1.44781 1.22708 -0.10566 0.14208 0.04373 10.32237 1.15213 1.47827 1.22296 -0.17759 0.20639 -0.00428 10.59401 1.29531 1.29287 1.29811 -0.16963 0.19254 0.00706 10.86565 1.34560 1.22852 1.36671 -0.08828 0.14618 -0.02355 11.13729 1.40335 1.17034 1.41253 0.00220 0.07444 0.05619 11.40893 1.40510 1.20274 1.45366 0.06101 0.04284 0.04804 11.68057 1.51269 1.26504 1.48295 0.07870 -0.01504 0.05369 11.95221 1.61518 1.38352 1.44517 0.11389 -0.02651 0.00976 12.22385 1.66133 1.51819 1.53575 0.10830 0.05365 0.13999 12.49550 1.86680 1.81422 1.75002 0.02826 0.05873 0.15061 12.76714 1.75530 1.78469 1.85163 0.06139 0.08675 0.18322 13.03878 1.69233 1.88997 1.88788 -0.00067 -0.04383 0.07220 13.31042 1.81768 1.93286 1.94780 -0.09584 -0.02889 0.03625 13.58206 1.84541 2.01413 1.84561 -0.10866 0.04120 0.00791 13.85370 1.81036 1.88753 1.74100 -0.04221 -0.02464 0.03991 14.12534 1.78938 1.74834 1.67472 0.04007 0.04045 0.00391 14.39698 1.77394 1.69695 1.61978 -0.00671 0.06575 -0.01270 14.66863 1.76736 1.67911 1.51319 -0.01320 0.08044 0.04062 14.94027 1.56468 1.52836 1.42793 -0.02338 0.13997 0.04295 15.21191 1.47667 1.42102 1.36203 -0.01408 0.09535 0.09638 15.48355 1.38717 1.38959 1.35428 0.00855 0.07900 0.08620 15.75519 1.32453 1.38050 1.32906 -0.00739 0.05391 0.02657 16.02683 1.33282 1.41703 1.29393 0.01476 0.07037 -0.01491 16.29847 1.29486 1.36528 1.27798 0.02211 0.08110 -0.00711 16.57011 1.28320 1.27650 1.27769 0.02297 0.05977 0.01804 16.84176 1.30820 1.25732 1.31733 0.07048 0.06863 0.02930 17.11340 1.31814 1.26350 1.36466 0.05733 0.04561 0.06081 17.38504 1.38455 1.32894 1.30587 0.07880 0.05642 0.08343 17.65668 1.35474 1.29079 1.22777 0.04074 0.00225 0.09362 17.92832 1.25242 1.28290 1.17851 0.02342 -0.00312 0.07998 18.19996 1.20766 1.25211 1.15535 0.01027 -0.00362 0.03807 18.47160 1.19732 1.18906 1.09758 0.00787 -0.01641 0.01146 18.74324 1.18576 1.11060 1.02332 0.04764 -0.04115 0.00744 19.01489 1.13609 1.02657 1.00502 0.04159 -0.05114 -0.00235 19.28653 1.10698 1.01726 1.00408 -0.03067 -0.05038 -0.01858 19.55817 1.01677 1.01712 0.95329 -0.02793 -0.06084 0.02992 19.82981 0.97111 0.94297 0.94323 -0.02641 -0.01314 0.00916 20.10145 0.92211 0.84656 0.89223 -0.00625 -0.00988 0.02634 20.37309 0.88694 0.79845 0.88654 0.00481 -0.02292 0.01549 20.64473 0.83628 0.79503 0.85468 0.00832 -0.02779 0.00121 20.91637 0.78583 0.77911 0.81589 0.00501 -0.03195 -0.00441 21.18801 0.77199 0.74550 0.79232 -0.01673 -0.03412 -0.02193 21.45966 0.72897 0.75210 0.76300 -0.01427 -0.02768 -0.01886 21.73130 0.70337 0.73186 0.77514 -0.01566 -0.03322 -0.02222 22.00294 0.68210 0.72967 0.72879 -0.00883 -0.03847 -0.02209 22.27458 0.66087 0.69624 0.69434 0.00560 -0.02309 -0.03153 22.54622 0.66120 0.67941 0.66966 0.00004 -0.01459 -0.02780 22.81786 0.64841 0.65596 0.65874 -0.00113 -0.01028 -0.02944 23.08950 0.63905 0.65048 0.65443 0.00671 0.00723 -0.03347 23.36114 0.64068 0.65347 0.65480 0.00107 0.00143 -0.03298 23.63279 0.64061 0.63182 0.64204 0.00890 0.01357 -0.03903 23.90443 0.62194 0.63295 0.62994 0.02222 0.00660 -0.03910 24.17607 0.61833 0.60910 0.62398 0.02479 0.00984 -0.03479 24.44771 0.61549 0.60529 0.61889 0.03115 0.00759 -0.02686 24.71935 0.61672 0.61084 0.60956 0.01851 0.00804 -0.02963 24.99099 0.62434 0.61487 0.60125 0.01229 0.00704 -0.02670 25.26263 0.60632 0.60949 0.59638 -0.00386 0.01069 -0.02666 25.53427 0.59619 0.60491 0.59346 -0.01230 0.00875 -0.01453 25.80592 0.59723 0.60103 0.58318 -0.00594 0.00910 -0.01889 26.07756 0.59910 0.59272 0.56969 0.00199 -0.00606 -0.02621 26.34920 0.59518 0.58367 0.56167 0.00413 -0.00154 -0.02224 26.62084 0.59672 0.57449 0.56130 0.00673 0.00033 -0.00785 26.89248 0.57457 0.55114 0.56795 0.00203 0.00211 -0.00364 27.16412 0.57758 0.54003 0.56296 -0.00071 -0.01475 0.00516 27.43576 0.56836 0.53035 0.55183 0.00323 -0.01089 -0.00461 27.70740 0.56023 0.53813 0.54611 -0.00655 -0.00894 -0.00752 27.97905 0.55992 0.54288 0.55416 -0.00694 -0.01199 -0.00650 28.25069 0.54609 0.53076 0.54432 -0.00008 -0.00183 -0.00248 28.52233 0.53640 0.52769 0.52784 0.01253 -0.00044 0.00031 28.79397 0.52190 0.52129 0.51765 0.00497 -0.00909 0.00245 29.06561 0.51303 0.51038 0.51575 -0.00386 -0.02163 0.00142 29.33725 0.50731 0.49815 0.50185 -0.00224 -0.01262 -0.00450 29.60889 0.50454 0.48629 0.49065 0.00363 -0.01457 -0.00114 29.88053 0.49485 0.47423 0.48322 0.00029 -0.00924 0.00519 30.15217 0.49303 0.46695 0.47497 -0.00294 -0.01025 0.00865 30.42382 0.48415 0.45977 0.46898 0.00151 -0.01303 0.00449 30.69546 0.46361 0.44624 0.45769 -0.00282 -0.01078 0.00987 30.96710 0.45429 0.44032 0.45054 -0.00373 -0.00786 0.00457 31.23874 0.44341 0.42242 0.44058 -0.00558 -0.00883 0.00593 31.51038 0.44152 0.41783 0.42876 -0.00742 -0.00621 0.00696 31.78202 0.42931 0.41197 0.41561 -0.00198 -0.00531 0.00594 32.05366 0.41446 0.40319 0.41243 -0.00204 -0.00595 0.00166 32.32530 0.41988 0.40065 0.40512 -0.01580 0.00100 0.00306 32.59695 0.40685 0.39087 0.39575 -0.00634 0.00025 0.00007 32.86859 0.40308 0.38428 0.39075 -0.01204 0.00158 -0.00251 33.14023 0.39727 0.37925 0.38399 -0.00855 -0.00021 0.00066 33.41187 0.38783 0.37507 0.37769 -0.00949 0.00109 -0.00031 33.68351 0.37828 0.37156 0.36692 -0.00974 -0.00030 0.00566 33.95515 0.37415 0.36442 0.36267 -0.01186 0.00222 0.00456 34.22679 0.37002 0.36291 0.35451 -0.00656 0.00054 0.00138 34.49843 0.36013 0.35801 0.35042 -0.00319 0.00458 0.00312 34.77008 0.34942 0.35342 0.34665 -0.00159 0.00589 0.00064 35.04172 0.33775 0.34049 0.33667 -0.00234 0.00279 0.00546 35.31336 0.32551 0.33130 0.32609 -0.00202 0.00281 0.00701 35.58500 0.32313 0.32053 0.32453 -0.00067 0.00416 0.00550 35.85664 0.32191 0.31472 0.32106 -0.00292 0.00357 -0.00036 36.12828 0.31150 0.30914 0.31216 -0.00234 0.00178 -0.00155 36.39992 0.30578 0.30116 0.29596 -0.00264 0.00253 -0.00129 36.67156 0.29981 0.29519 0.28890 -0.00070 0.00402 -0.00162 36.94321 0.29758 0.28742 0.28642 0.00026 0.00563 0.00112 37.21485 0.29181 0.28441 0.28076 0.00071 0.00743 -0.00069 37.48649 0.28411 0.27919 0.27951 0.00339 0.00693 0.00424 37.75813 0.27815 0.27794 0.27175 0.00291 0.00727 0.00308 38.02977 0.27088 0.27805 0.26576 0.00651 0.00836 0.00504 38.30141 0.26546 0.27270 0.25775 0.00122 0.00429 0.00647 38.57305 0.25892 0.26716 0.25585 -0.00078 0.00379 0.00663 38.84469 0.25400 0.26011 0.25299 0.00192 0.00322 0.00273 39.11634 0.24861 0.24950 0.25072 -0.00018 0.00190 0.00306 39.38798 0.24746 0.24992 0.24304 -0.00087 0.00218 0.00135 39.65962 0.24075 0.24581 0.24033 0.00078 -0.00058 0.00402 39.93126 0.24087 0.24432 0.23554 0.00300 -0.00286 0.00521 40.20290 0.23400 0.24002 0.23339 0.00156 -0.00383 0.00274 40.47454 0.22945 0.23018 0.22525 0.00068 -0.00151 0.00069 40.74618 0.22464 0.22657 0.22795 0.00129 -0.00220 0.00016 41.01782 0.21796 0.22128 0.22041 0.00076 -0.00263 0.00046 41.28946 0.21741 0.22048 0.21751 -0.00109 -0.00397 -0.00090 41.56111 0.21100 0.21433 0.21141 0.00108 -0.00527 0.00113 41.83275 0.20745 0.20967 0.21159 0.00426 -0.00589 -0.00171 42.10439 0.20396 0.20061 0.20801 0.00301 -0.00678 -0.00172 42.37603 0.19682 0.19622 0.19959 0.00310 -0.00819 -0.00095 42.64767 0.19058 0.19204 0.19496 0.00472 -0.00697 -0.00055 42.91931 0.18477 0.18746 0.18839 0.00412 -0.00573 -0.00078 43.19095 0.17804 0.17866 0.18116 0.00147 -0.00498 -0.00123 43.46259 0.17072 0.17196 0.17346 0.00127 -0.00631 -0.00051 43.73424 0.15956 0.16098 0.16036 0.00208 -0.00551 -0.00238 44.00588 0.14537 0.14842 0.14798 0.00243 -0.00513 -0.00114 44.27752 0.13192 0.13551 0.13566 0.00015 -0.00418 -0.00209 44.54916 0.11973 0.12262 0.12444 -0.00019 -0.00479 -0.00194 44.82080 0.10842 0.11000 0.11207 0.00019 -0.00511 -0.00125 45.09244 0.09792 0.09845 0.10186 -0.00082 -0.00360 -0.00127 45.36408 0.09084 0.08875 0.09257 -0.00154 -0.00180 -0.00123 45.63572 0.08327 0.08125 0.08620 -0.00060 -0.00258 -0.00057 45.90737 0.07799 0.07716 0.08018 -0.00065 -0.00291 -0.00059 46.17901 0.07450 0.07291 0.07546 -0.00018 -0.00111 -0.00092 46.45065 0.07051 0.06935 0.07249 -0.00008 -0.00213 -0.00005 46.72229 0.06836 0.06700 0.06958 0.00119 -0.00270 -0.00045 46.99393 0.06647 0.06593 0.06687 0.00181 -0.00295 -0.00041 47.26557 0.06384 0.06336 0.06400 0.00121 -0.00243 0.00073 47.53721 0.06070 0.06001 0.06120 0.00051 -0.00287 0.00043 47.80885 0.05836 0.05732 0.05875 0.00086 -0.00226 0.00073 48.08050 0.05509 0.05287 0.05596 0.00041 -0.00319 0.00012 48.35214 0.05107 0.04936 0.05201 -0.00042 -0.00184 0.00093 48.62378 0.04660 0.04523 0.04702 -0.00024 -0.00152 0.00055 48.89542 0.04269 0.04079 0.04324 -0.00129 -0.00102 0.00071 49.16706 0.03822 0.03729 0.03925 -0.00026 -0.00069 0.00087 49.43870 0.03463 0.03423 0.03522 -0.00038 -0.00048 0.00067 49.71034 0.03165 0.03120 0.03286 0.00033 0.00004 0.00095 49.98198 0.02889 0.02918 0.02985 0.00034 -0.00048 0.00096 50.25362 0.02673 0.02702 0.02755 -0.00037 -0.00073 0.00075 50.52527 0.02455 0.02509 0.02574 -0.00006 -0.00065 0.00041 50.79691 0.02363 0.02379 0.02488 -0.00064 -0.00063 0.00022 51.06855 0.02233 0.02242 0.02352 -0.00025 -0.00005 0.00019 51.34019 0.02124 0.02071 0.02242 -0.00050 0.00022 -0.00011 51.61183 0.02056 0.01993 0.02121 -0.00002 0.00005 0.00062 51.88347 0.01959 0.01886 0.02051 -0.00021 0.00006 -0.00001 52.15511 0.01902 0.01802 0.01968 -0.00004 -0.00012 0.00043 52.42675 0.01814 0.01772 0.01849 -0.00016 0.00005 0.00036 52.69840 0.01757 0.01715 0.01765 -0.00037 -0.00043 0.00027 52.97004 0.01720 0.01634 0.01692 -0.00012 -0.00027 0.00036 53.24168 0.01682 0.01551 0.01673 -0.00033 0.00001 0.00039 53.51332 0.01613 0.01484 0.01546 -0.00028 0.00025 0.00072 53.78496 0.01571 0.01449 0.01487 -0.00003 -0.00004 0.00006 54.05660 0.01483 0.01381 0.01395 -0.00003 0.00000 0.00043 54.32824 0.01415 0.01315 0.01365 0.00035 -0.00011 0.00035 54.59988 0.01366 0.01260 0.01304 0.00028 -0.00012 0.00011 54.87153 0.01309 0.01199 0.01268 -0.00004 -0.00020 0.00017 55.14317 0.01238 0.01162 0.01229 0.00030 0.00008 0.00021 55.41481 0.01168 0.01111 0.01213 0.00024 -0.00012 0.00023 55.68645 0.01157 0.01114 0.01156 0.00028 -0.00032 0.00044 55.95809 0.01128 0.01084 0.01181 0.00026 -0.00045 0.00030 56.22973 0.01115 0.01089 0.01139 0.00022 -0.00025 0.00033 56.50137 0.01089 0.01083 0.01120 0.00002 -0.00063 0.00045 56.77301 0.01102 0.01075 0.01096 0.00006 -0.00022 0.00026 57.04466 0.01079 0.01063 0.01108 -0.00008 -0.00053 0.00050 57.31630 0.01103 0.01067 0.01108 0.00009 -0.00055 0.00035 57.58794 0.01111 0.01075 0.01079 -0.00006 -0.00038 0.00040 57.85958 0.01090 0.01068 0.01069 -0.00012 -0.00025 0.00016 58.13122 0.01058 0.01059 0.01046 -0.00030 -0.00015 0.00038 58.40286 0.01043 0.01058 0.01018 -0.00031 -0.00014 0.00024 58.67450 0.01049 0.01074 0.01016 -0.00049 -0.00023 0.00033 58.94614 0.01035 0.01070 0.00999 -0.00063 -0.00021 0.00030 59.21779 0.01026 0.01067 0.01007 -0.00017 -0.00034 0.00019 59.48943 0.01019 0.01055 0.00996 -0.00030 -0.00023 0.00009 59.76107 0.01008 0.01049 0.01007 -0.00030 -0.00044 0.00009 60.03271 0.01017 0.01056 0.00984 -0.00023 -0.00020 -0.00001 60.30435 0.01002 0.01036 0.00970 -0.00015 -0.00024 -0.00000 60.57599 0.00974 0.00998 0.00969 0.00002 -0.00013 -0.00001 60.84763 0.00949 0.00995 0.01007 0.00007 -0.00025 -0.00002 61.11927 0.00970 0.00989 0.00990 0.00003 -0.00035 -0.00018 61.39091 0.00961 0.00967 0.01000 -0.00003 -0.00043 -0.00014 61.66256 0.00924 0.00945 0.00976 -0.00016 -0.00070 -0.00051 61.93420 0.00895 0.00925 0.00978 -0.00016 -0.00079 -0.00047 62.20584 0.00886 0.00918 0.00975 -0.00031 -0.00059 -0.00024 62.47748 0.00889 0.00919 0.00958 -0.00014 -0.00070 -0.00041 62.74912 0.00899 0.00911 0.00947 0.00000 -0.00068 -0.00040 63.02076 0.00905 0.00916 0.00923 -0.00011 -0.00078 -0.00051 63.29240 0.00881 0.00930 0.00944 0.00008 -0.00081 -0.00025 63.56404 0.00877 0.00921 0.00923 0.00024 -0.00048 -0.00037 63.83569 0.00890 0.00910 0.00915 0.00035 -0.00060 -0.00027 64.10733 0.00861 0.00864 0.00906 0.00007 -0.00023 -0.00013 64.37897 0.00804 0.00831 0.00872 0.00010 -0.00021 -0.00015 64.65061 0.00752 0.00784 0.00816 0.00023 -0.00040 -0.00005 64.92225 0.00682 0.00705 0.00736 0.00018 -0.00036 -0.00022 65.19389 0.00596 0.00597 0.00641 0.00020 -0.00035 -0.00020 65.46553 0.00516 0.00499 0.00542 0.00028 -0.00039 -0.00006 65.73717 0.00450 0.00426 0.00466 0.00012 -0.00034 0.00003 66.00882 0.00394 0.00381 0.00406 0.00015 -0.00025 -0.00004 66.28046 0.00352 0.00339 0.00350 0.00008 -0.00025 -0.00020 66.55210 0.00300 0.00278 0.00283 0.00017 -0.00014 -0.00025 66.82374 0.00229 0.00224 0.00228 0.00010 -0.00004 -0.00018 67.09538 0.00179 0.00162 0.00168 0.00004 -0.00006 -0.00015 67.36702 0.00124 0.00115 0.00122 -0.00002 -0.00000 -0.00004 67.63866 0.00084 0.00081 0.00084 -0.00002 0.00006 -0.00006 67.91030 0.00057 0.00057 0.00058 0.00000 0.00001 -0.00002 68.18195 0.00049 0.00049 0.00049 -0.00000 0.00000 -0.00001 68.45359 0.00045 0.00045 0.00045 -0.00001 -0.00000 -0.00001 68.72523 0.00043 0.00043 0.00043 -0.00001 -0.00000 -0.00001 68.99687 0.00041 0.00041 0.00041 -0.00001 -0.00000 -0.00001 69.26851 0.00040 0.00039 0.00040 -0.00001 -0.00000 -0.00001 69.54015 0.00038 0.00038 0.00038 -0.00001 -0.00000 -0.00001 69.81179 0.00037 0.00037 0.00037 -0.00001 -0.00000 -0.00000 70.08343 0.00036 0.00036 0.00036 -0.00001 -0.00000 -0.00000 70.35507 0.00035 0.00035 0.00035 -0.00001 -0.00000 -0.00000 70.62672 0.00034 0.00034 0.00034 -0.00001 -0.00000 -0.00000 70.89836 0.00034 0.00033 0.00034 -0.00001 -0.00000 -0.00000 71.17000 0.00033 0.00033 0.00033 -0.00001 -0.00000 -0.00000 71.44164 0.00032 0.00032 0.00032 -0.00001 -0.00000 -0.00000 71.71328 0.00031 0.00031 0.00031 -0.00001 -0.00000 -0.00000 71.98492 0.00031 0.00031 0.00031 -0.00001 -0.00000 -0.00000 72.25656 0.00030 0.00030 0.00030 -0.00001 -0.00000 -0.00000 72.52820 0.00030 0.00030 0.00030 -0.00001 -0.00000 -0.00000 72.79985 0.00029 0.00029 0.00029 -0.00001 -0.00000 -0.00000 73.07149 0.00029 0.00029 0.00029 -0.00001 -0.00000 -0.00000 73.34313 0.00028 0.00028 0.00028 -0.00001 -0.00000 -0.00000 73.61477 0.00028 0.00028 0.00028 -0.00001 -0.00000 -0.00000 73.88641 0.00027 0.00027 0.00027 -0.00001 -0.00000 -0.00000 74.15805 0.00027 0.00027 0.00027 -0.00001 -0.00000 -0.00000 74.42969 0.00026 0.00026 0.00026 -0.00001 -0.00000 -0.00000 74.70133 0.00026 0.00026 0.00026 -0.00001 -0.00000 -0.00000 74.97298 0.00025 0.00025 0.00025 -0.00001 -0.00000 -0.00000 75.24462 0.00025 0.00025 0.00025 -0.00001 -0.00000 -0.00000 75.51626 0.00025 0.00025 0.00024 -0.00001 -0.00000 -0.00000 75.78790 0.00024 0.00024 0.00024 -0.00001 -0.00000 -0.00000 76.05954 0.00024 0.00024 0.00024 -0.00001 -0.00000 -0.00000 76.33118 0.00023 0.00023 0.00023 -0.00001 -0.00000 -0.00000 76.60282 0.00023 0.00023 0.00023 -0.00001 -0.00000 -0.00000 76.87446 0.00023 0.00023 0.00023 -0.00001 -0.00000 -0.00000 77.14611 0.00022 0.00022 0.00022 -0.00001 -0.00000 -0.00000 77.41775 0.00022 0.00022 0.00022 -0.00001 -0.00000 -0.00000 77.68939 0.00022 0.00022 0.00022 -0.00001 -0.00000 -0.00000 77.96103 0.00021 0.00021 0.00021 -0.00001 -0.00000 -0.00000 78.23267 0.00021 0.00021 0.00021 -0.00001 -0.00000 -0.00000 78.50431 0.00021 0.00021 0.00021 -0.00001 -0.00000 -0.00000 78.77595 0.00021 0.00021 0.00021 -0.00001 -0.00000 -0.00000 79.04759 0.00020 0.00020 0.00020 -0.00001 -0.00000 -0.00000 79.31924 0.00020 0.00020 0.00020 -0.00001 -0.00000 -0.00000 79.59088 0.00020 0.00020 0.00020 -0.00001 -0.00000 -0.00000 79.86252 0.00019 0.00019 0.00019 -0.00001 -0.00000 -0.00000 80.13416 0.00019 0.00019 0.00019 -0.00001 -0.00000 -0.00000 80.40580 0.00019 0.00019 0.00019 -0.00001 -0.00000 -0.00000 80.67744 0.00019 0.00019 0.00019 -0.00001 -0.00000 -0.00000 80.94908 0.00018 0.00018 0.00018 -0.00001 -0.00000 -0.00000 81.22072 0.00018 0.00018 0.00018 -0.00001 -0.00000 -0.00000 frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 2.03123 2.08139 2.07221 0.00050 0.04143 -0.00223 0.27164 2.03165 2.08187 2.07268 -0.00780 0.03590 -0.00258 0.54328 2.03291 2.08329 2.07411 -0.00865 0.03544 -0.00266 0.81492 2.03501 2.08569 2.07651 -0.00887 0.03548 -0.00274 1.08656 2.03798 2.08906 2.07990 -0.00901 0.03566 -0.00285 1.35821 2.04184 2.09345 2.08429 -0.00913 0.03592 -0.00300 1.62985 2.04661 2.09888 2.08975 -0.00927 0.03626 -0.00319 1.90149 2.05235 2.10541 2.09630 -0.00943 0.03668 -0.00342 2.17313 2.05908 2.11310 2.10402 -0.00962 0.03719 -0.00370 2.44477 2.06687 2.12202 2.11298 -0.00983 0.03778 -0.00404 2.71641 2.07580 2.13225 2.12328 -0.01008 0.03847 -0.00444 2.98805 2.08595 2.14390 2.13501 -0.01037 0.03928 -0.00491 3.25969 2.09743 2.15712 2.14834 -0.01070 0.04021 -0.00548 3.53134 2.11035 2.17205 2.16341 -0.01108 0.04128 -0.00616 3.80298 2.12489 2.18890 2.18046 -0.01153 0.04253 -0.00698 4.07462 2.14125 2.20793 2.19975 -0.01205 0.04398 -0.00798 4.34626 2.15967 2.22945 2.22162 -0.01266 0.04567 -0.00919 4.61790 2.18048 2.25389 2.24655 -0.01339 0.04768 -0.01070 4.88954 2.20414 2.28180 2.27514 -0.01426 0.05009 -0.01262 5.16118 2.23130 2.31400 2.30829 -0.01532 0.05301 -0.01510 5.43282 2.26296 2.35170 2.34737 -0.01662 0.05666 -0.01843 5.70447 2.30103 2.39702 2.39470 -0.01823 0.06131 -0.02310 5.97611 2.35017 2.45470 2.45512 -0.02010 0.06759 -0.02982 6.24775 2.38721 2.50674 2.52618 -0.02758 0.08235 -0.04087 6.51939 2.46432 2.60388 2.62607 -0.03587 0.09984 -0.05716 6.79103 2.52017 2.70619 2.72804 -0.04455 0.12988 -0.07790 7.06267 2.54440 2.82694 2.85090 -0.06717 0.19733 -0.05491 7.33431 2.56297 2.67571 2.55400 -0.00051 -0.05723 0.04366 7.60595 2.63500 2.71668 2.67870 0.06320 -0.06091 0.05575 7.87760 2.72695 2.91256 2.82597 0.03133 -0.02249 0.03993 8.14924 2.85703 2.98215 2.96622 -0.02545 0.03523 0.03193 8.42088 2.89632 3.16250 3.05184 -0.00893 0.11139 0.06069 8.69252 2.91012 3.15831 2.93733 -0.09174 0.05534 0.02317 8.96416 2.70605 2.90761 2.78949 -0.06530 0.07776 0.00653 9.23580 2.78007 2.87593 2.76323 -0.06074 0.05542 -0.01026 9.50744 2.70922 2.50943 2.43768 -0.04481 0.14282 0.14187 9.77908 2.48642 2.31981 2.28701 -0.03326 0.10454 0.16734 10.05072 2.60009 2.27927 2.36519 -0.07242 0.08062 0.10871 10.32237 2.65264 2.11042 2.31953 -0.01018 0.04500 0.03945 10.59401 2.51307 2.01186 2.31990 0.11077 -0.04971 0.07867 10.86565 2.47823 2.01013 2.30017 0.16266 -0.11692 0.12095 11.13729 2.38422 2.10953 2.23003 0.20293 -0.12009 0.11425 11.40893 2.38701 2.18073 2.19853 0.12177 -0.09844 0.06892 11.68057 2.34508 2.21902 2.08098 0.09338 -0.07934 0.08853 11.95221 2.22535 2.29625 2.09540 0.03426 -0.02225 0.09707 12.22385 2.23337 2.29007 2.16099 -0.01307 0.04161 0.15055 12.49550 2.06943 2.21666 2.09390 -0.01273 -0.03134 0.06801 12.76714 1.78749 1.95672 1.92175 -0.10899 -0.06676 -0.05723 13.03878 1.82822 1.94941 1.78479 -0.09733 -0.09072 -0.09887 13.31042 1.77799 1.69001 1.57857 -0.04606 0.03597 -0.02943 13.58206 1.63766 1.54516 1.34415 0.04180 -0.00259 -0.02554 13.85370 1.44385 1.24927 1.27212 0.09508 0.03834 -0.02389 14.12534 1.43697 1.27185 1.23505 0.05523 0.08268 -0.02223 14.39698 1.25466 1.18833 1.12603 0.00887 0.00994 0.01749 14.66863 1.14905 1.10829 1.04651 0.01424 0.06546 0.04024 14.94027 1.00538 0.99408 1.04345 0.01558 0.00129 0.01432 15.21191 0.99394 1.01952 1.06824 0.07301 -0.05008 0.02449 15.48355 1.00909 1.03133 1.08100 0.03573 -0.05205 -0.05855 15.75519 1.04715 1.06640 1.04471 0.03670 -0.02401 -0.06581 16.02683 1.05463 1.03084 1.04002 0.05520 -0.04022 -0.03107 16.29847 1.02636 0.91222 1.03737 0.03647 -0.04602 0.00648 16.57011 1.05367 0.94284 1.03905 0.05368 -0.06585 0.01119 16.84176 1.04479 0.94434 1.02895 0.02848 -0.08465 0.03056 17.11340 1.03194 0.99005 0.94234 0.02218 -0.08422 0.03599 17.38504 0.97774 0.90576 0.84965 -0.00327 -0.10652 0.00233 17.65668 0.82875 0.85588 0.78842 -0.04153 -0.11097 -0.02625 17.92832 0.79899 0.81212 0.79890 -0.02693 -0.08453 -0.05827 18.19996 0.80246 0.73093 0.75635 -0.02407 -0.08019 -0.09499 18.47160 0.79076 0.67121 0.71352 0.01590 -0.09325 -0.05835 18.74324 0.74781 0.64671 0.71556 -0.01441 -0.08237 -0.05305 19.01489 0.68939 0.65153 0.75606 -0.05894 -0.05807 -0.05418 19.28653 0.64604 0.68565 0.72601 -0.05466 -0.04383 -0.01786 19.55817 0.61136 0.63348 0.71633 -0.01956 -0.01599 -0.02343 19.82981 0.62720 0.57864 0.70150 0.01254 0.00059 -0.03079 20.10145 0.61838 0.59803 0.70155 0.00319 -0.02373 -0.04314 20.37309 0.61874 0.64190 0.70456 0.01498 -0.03174 -0.04484 20.64473 0.61666 0.67325 0.67960 -0.00829 -0.02626 -0.05841 20.91637 0.63556 0.67234 0.68952 -0.01836 -0.02490 -0.05408 21.18801 0.64476 0.69183 0.68169 -0.01165 -0.01441 -0.05843 21.45966 0.64609 0.70532 0.70633 0.00407 -0.00715 -0.04072 21.73130 0.67328 0.69570 0.69817 -0.00030 -0.00718 -0.03458 22.00294 0.68628 0.69855 0.67078 0.01406 0.00069 -0.03897 22.27458 0.70921 0.68990 0.68526 0.01204 0.02012 -0.03213 22.54622 0.72905 0.69945 0.70464 0.00735 0.01299 -0.02442 22.81786 0.72405 0.71695 0.72279 0.00917 0.02175 -0.02243 23.08950 0.73764 0.72534 0.73781 0.01158 0.01633 -0.02483 23.36114 0.75547 0.73035 0.73125 0.00486 0.00792 -0.02306 23.63279 0.75027 0.73324 0.73091 0.02181 0.00185 -0.01258 23.90443 0.75063 0.72863 0.73574 0.01270 0.00045 -0.00827 24.17607 0.75908 0.73623 0.74205 0.00710 -0.00489 0.00447 24.44771 0.76645 0.75062 0.73921 -0.00924 -0.00425 0.00634 24.71935 0.77050 0.75973 0.74638 -0.01590 -0.00880 0.00394 24.99099 0.76177 0.74946 0.74325 -0.02635 -0.00678 0.00630 25.26263 0.75545 0.74923 0.74588 -0.01998 -0.01071 0.01020 25.53427 0.75408 0.73762 0.73864 -0.00967 -0.01692 0.01271 25.80592 0.76199 0.73612 0.73601 0.00160 -0.01704 0.00442 26.07756 0.75833 0.72365 0.73542 0.00266 -0.01947 0.00891 26.34920 0.75060 0.72497 0.74737 -0.00274 -0.01622 0.02362 26.62084 0.73904 0.71228 0.75155 -0.00278 -0.01049 0.02650 26.89248 0.73522 0.70957 0.74521 -0.01134 -0.02301 0.01691 27.16412 0.73785 0.71713 0.73468 -0.00368 -0.02042 0.01166 27.43576 0.72766 0.72308 0.72970 -0.00944 -0.00746 0.00127 27.70740 0.72155 0.73081 0.73615 -0.00985 -0.01187 0.00761 27.97905 0.71986 0.72305 0.72914 -0.00037 -0.00753 0.01189 28.25069 0.70144 0.70817 0.71004 0.00810 -0.00465 0.01362 28.52233 0.70891 0.70869 0.70595 0.00090 -0.01268 0.01346 28.79397 0.69796 0.70088 0.70909 -0.01311 -0.01809 0.00726 29.06561 0.70203 0.69298 0.69999 -0.00924 -0.01024 0.00676 29.33725 0.70374 0.68779 0.69169 -0.00080 -0.00593 0.00931 29.60889 0.69958 0.68194 0.69367 -0.00635 0.00035 0.01289 29.88053 0.69467 0.68546 0.69277 -0.00669 -0.00155 0.01469 30.15217 0.69353 0.68512 0.69345 -0.00746 -0.00474 0.00567 30.42382 0.67478 0.67804 0.68531 -0.00530 0.00062 0.00855 30.69546 0.67435 0.67907 0.68285 -0.00951 0.00237 0.00513 30.96710 0.68017 0.67710 0.68314 -0.00704 0.00379 0.00126 31.23874 0.68118 0.67561 0.67344 -0.00837 0.00487 0.00186 31.51038 0.67773 0.68355 0.67533 -0.00145 0.00569 0.00064 31.78202 0.67338 0.68279 0.67783 -0.00417 0.00248 -0.00009 32.05366 0.67914 0.68439 0.68228 -0.01189 0.00934 -0.00140 32.32530 0.68044 0.68338 0.67689 -0.00768 0.00470 -0.00180 32.59695 0.67612 0.68222 0.67796 -0.00190 0.00352 -0.00253 32.86859 0.67752 0.68668 0.68054 -0.00301 0.00258 0.00122 33.14023 0.67391 0.68487 0.67845 0.00014 0.00297 0.00025 33.41187 0.67251 0.68711 0.67758 0.00229 0.00432 0.00487 33.68351 0.67198 0.68785 0.67456 0.00342 0.00264 0.00524 33.95515 0.67386 0.68368 0.68071 0.00586 0.00203 -0.00157 34.22679 0.66666 0.68678 0.67805 0.00726 0.00391 0.00148 34.49843 0.66502 0.68139 0.68027 0.00745 0.00193 -0.00102 34.77008 0.66341 0.67568 0.67744 0.00464 0.00214 0.00322 35.04172 0.66228 0.67091 0.67278 0.00638 -0.00219 0.00242 35.31336 0.66811 0.67151 0.67605 0.00494 -0.00059 -0.00110 35.58500 0.67558 0.67278 0.67785 0.00130 0.00093 -0.00508 35.85664 0.67189 0.67617 0.67354 0.00374 -0.00363 -0.00528 36.12828 0.67253 0.67607 0.66930 0.00426 -0.00186 -0.00321 36.39992 0.67164 0.67894 0.67159 0.00576 0.00015 0.00051 36.67156 0.67583 0.68031 0.67641 0.00535 0.00033 0.00247 36.94321 0.67668 0.68169 0.68234 0.00413 0.00013 0.00045 37.21485 0.67250 0.68454 0.68343 0.00578 -0.00322 0.00113 37.48649 0.67134 0.68660 0.68210 0.00536 -0.00210 0.00431 37.75813 0.67187 0.68910 0.68195 0.00335 -0.00379 0.00260 38.02977 0.67535 0.68671 0.68136 0.00143 -0.00725 0.00164 38.30141 0.67442 0.68324 0.68451 -0.00152 -0.00899 0.00065 38.57305 0.67738 0.68207 0.68730 0.00157 -0.00782 -0.00227 38.84469 0.67786 0.67875 0.69039 0.00230 -0.00892 -0.00479 39.11634 0.68053 0.68393 0.68724 0.00010 -0.00923 -0.00178 39.38798 0.68192 0.68589 0.68822 0.00194 -0.00880 -0.00316 39.65962 0.68169 0.68544 0.69017 0.00359 -0.01329 -0.00090 39.93126 0.68126 0.68476 0.68900 0.00204 -0.00956 -0.00331 40.20290 0.67810 0.67964 0.68685 0.00017 -0.00651 -0.00638 40.47454 0.68027 0.67899 0.69006 -0.00026 -0.00666 -0.00373 40.74618 0.67786 0.68116 0.68957 0.00187 -0.00798 -0.00446 41.01782 0.67983 0.68068 0.68636 -0.00052 -0.00873 -0.00293 41.28946 0.67918 0.68031 0.68566 0.00149 -0.00771 -0.00202 41.56111 0.67716 0.67648 0.68616 0.00473 -0.00832 -0.00478 41.83275 0.67729 0.67414 0.68621 0.00329 -0.00610 -0.00341 42.10439 0.67353 0.67204 0.67797 0.00075 -0.00531 -0.00206 42.37603 0.67138 0.67377 0.67735 0.00168 -0.00477 -0.00104 42.64767 0.66878 0.67181 0.67395 0.00012 -0.00227 -0.00077 42.91931 0.66695 0.66799 0.67183 -0.00198 -0.00230 -0.00244 43.19095 0.66490 0.66410 0.66678 -0.00133 -0.00285 -0.00173 43.46259 0.66034 0.66169 0.66376 -0.00094 -0.00304 -0.00170 43.73424 0.65422 0.65621 0.65853 -0.00097 -0.00044 -0.00273 44.00588 0.65444 0.65529 0.65908 -0.00258 -0.00031 -0.00135 44.27752 0.65609 0.65423 0.66005 -0.00260 -0.00058 -0.00054 44.54916 0.66119 0.65850 0.66387 -0.00167 0.00011 -0.00074 44.82080 0.66603 0.66373 0.66808 -0.00188 -0.00024 -0.00047 45.09244 0.67310 0.66963 0.67450 -0.00116 0.00214 0.00039 45.36408 0.68084 0.67776 0.68216 -0.00049 0.00061 0.00123 45.63572 0.68794 0.68756 0.68954 0.00013 -0.00048 0.00010 45.90737 0.69666 0.69583 0.69657 0.00064 0.00119 0.00031 46.17901 0.70355 0.70256 0.70429 0.00065 0.00072 0.00027 46.45065 0.71040 0.71002 0.71097 0.00073 -0.00111 0.00050 46.72229 0.71607 0.71572 0.71644 0.00146 -0.00083 0.00046 46.99393 0.72056 0.72150 0.72101 0.00013 0.00004 0.00108 47.26557 0.72436 0.72381 0.72510 -0.00095 -0.00003 0.00090 47.53721 0.72804 0.72757 0.72947 -0.00094 0.00037 0.00092 47.80885 0.73162 0.73031 0.73271 -0.00063 0.00100 -0.00012 48.08050 0.73388 0.73418 0.73584 -0.00153 0.00068 0.00022 48.35214 0.73734 0.73729 0.73840 -0.00067 0.00237 0.00035 48.62378 0.74072 0.74157 0.74169 -0.00139 0.00125 -0.00023 48.89542 0.74464 0.74555 0.74636 -0.00045 0.00130 0.00034 49.16706 0.74924 0.75119 0.75066 0.00017 0.00126 -0.00015 49.43870 0.75415 0.75567 0.75516 0.00016 0.00104 -0.00044 49.71034 0.75946 0.76042 0.76088 -0.00000 0.00054 0.00001 49.98198 0.76411 0.76524 0.76540 -0.00026 -0.00005 -0.00042 50.25362 0.76952 0.77014 0.77081 -0.00066 0.00060 -0.00095 50.52527 0.77467 0.77463 0.77556 -0.00026 0.00049 -0.00082 50.79691 0.77948 0.77948 0.78031 -0.00013 0.00049 -0.00059 51.06855 0.78392 0.78341 0.78466 -0.00015 0.00074 -0.00076 51.34019 0.78823 0.78784 0.78839 -0.00001 0.00042 -0.00027 51.61183 0.79195 0.79182 0.79221 0.00031 -0.00003 -0.00037 51.88347 0.79592 0.79588 0.79617 -0.00007 -0.00023 -0.00048 52.15511 0.79938 0.79960 0.79941 0.00000 -0.00015 -0.00023 52.42675 0.80295 0.80335 0.80275 -0.00013 -0.00040 -0.00046 52.69840 0.80669 0.80626 0.80638 -0.00009 -0.00029 -0.00049 52.97004 0.80973 0.80941 0.80989 0.00030 -0.00007 -0.00039 53.24168 0.81250 0.81253 0.81261 0.00002 0.00014 -0.00015 53.51332 0.81551 0.81580 0.81560 0.00051 -0.00027 -0.00072 53.78496 0.81810 0.81858 0.81825 0.00026 -0.00044 -0.00057 54.05660 0.82058 0.82142 0.82163 0.00046 -0.00045 -0.00043 54.32824 0.82357 0.82413 0.82444 0.00022 -0.00049 -0.00069 54.59988 0.82626 0.82705 0.82747 0.00009 -0.00049 -0.00057 54.87153 0.82878 0.82973 0.83009 0.00010 -0.00046 -0.00049 55.14317 0.83136 0.83258 0.83278 0.00017 -0.00059 -0.00037 55.41481 0.83422 0.83538 0.83548 0.00003 -0.00076 -0.00031 55.68645 0.83711 0.83796 0.83808 0.00001 -0.00063 -0.00045 55.95809 0.83944 0.84052 0.84050 -0.00014 -0.00069 -0.00043 56.22973 0.84192 0.84299 0.84257 -0.00021 -0.00061 -0.00046 56.50137 0.84428 0.84537 0.84501 -0.00027 -0.00061 -0.00047 56.77301 0.84651 0.84731 0.84704 -0.00031 -0.00045 -0.00058 57.04466 0.84885 0.84952 0.84942 -0.00011 -0.00066 -0.00063 57.31630 0.85078 0.85163 0.85121 -0.00004 -0.00034 -0.00059 57.58794 0.85249 0.85342 0.85299 -0.00049 -0.00020 -0.00071 57.85958 0.85425 0.85525 0.85493 -0.00027 -0.00028 -0.00071 58.13122 0.85605 0.85717 0.85675 -0.00039 -0.00030 -0.00062 58.40286 0.85784 0.85873 0.85847 -0.00020 -0.00057 -0.00072 58.67450 0.85982 0.86077 0.86045 -0.00028 -0.00049 -0.00071 58.94614 0.86116 0.86210 0.86216 0.00024 -0.00049 -0.00089 59.21779 0.86295 0.86367 0.86398 0.00014 -0.00051 -0.00074 59.48943 0.86454 0.86498 0.86552 0.00008 -0.00047 -0.00091 59.76107 0.86599 0.86660 0.86702 0.00010 -0.00053 -0.00082 60.03271 0.86747 0.86799 0.86832 0.00036 -0.00034 -0.00083 60.30435 0.86864 0.86900 0.86999 0.00036 -0.00047 -0.00074 60.57599 0.87012 0.87042 0.87156 0.00030 -0.00056 -0.00082 60.84763 0.87161 0.87203 0.87306 0.00008 -0.00080 -0.00080 61.11927 0.87295 0.87312 0.87405 0.00016 -0.00057 -0.00090 61.39091 0.87411 0.87443 0.87536 -0.00006 -0.00084 -0.00084 61.66256 0.87512 0.87558 0.87635 0.00014 -0.00073 -0.00089 61.93420 0.87658 0.87692 0.87768 -0.00001 -0.00049 -0.00038 62.20584 0.87795 0.87819 0.87859 0.00022 -0.00035 -0.00058 62.47748 0.87930 0.87944 0.87970 0.00031 -0.00047 -0.00046 62.74912 0.88030 0.88055 0.88074 0.00035 -0.00034 -0.00050 63.02076 0.88131 0.88165 0.88189 0.00030 -0.00029 -0.00035 63.29240 0.88213 0.88252 0.88284 0.00056 -0.00001 -0.00035 63.56404 0.88320 0.88313 0.88352 0.00037 0.00010 -0.00031 63.83569 0.88389 0.88382 0.88435 0.00006 0.00009 -0.00005 64.10733 0.88443 0.88438 0.88504 0.00006 0.00014 -0.00021 64.37897 0.88484 0.88503 0.88546 0.00023 -0.00024 -0.00024 64.65061 0.88563 0.88554 0.88590 0.00012 -0.00004 -0.00034 64.92225 0.88635 0.88609 0.88654 0.00004 -0.00006 -0.00028 65.19389 0.88723 0.88699 0.88723 0.00012 -0.00004 -0.00019 65.46553 0.88836 0.88804 0.88834 -0.00006 -0.00001 -0.00017 65.73717 0.88959 0.88954 0.88962 -0.00002 0.00009 -0.00021 66.00882 0.89077 0.89086 0.89083 -0.00004 0.00001 -0.00041 66.28046 0.89197 0.89199 0.89198 -0.00008 0.00013 -0.00035 66.55210 0.89294 0.89310 0.89317 -0.00000 0.00010 -0.00025 66.82374 0.89414 0.89428 0.89446 -0.00015 0.00005 -0.00020 67.09538 0.89547 0.89563 0.89582 -0.00015 0.00003 -0.00009 67.36702 0.89680 0.89702 0.89720 -0.00005 0.00001 -0.00013 67.63866 0.89829 0.89848 0.89863 -0.00004 -0.00006 -0.00014 67.91030 0.89975 0.89992 0.90009 -0.00003 -0.00012 -0.00016 68.18195 0.90115 0.90130 0.90150 -0.00003 -0.00013 -0.00018 68.45359 0.90243 0.90257 0.90277 -0.00002 -0.00014 -0.00019 68.72523 0.90363 0.90376 0.90397 -0.00001 -0.00015 -0.00020 68.99687 0.90477 0.90489 0.90512 -0.00001 -0.00016 -0.00020 69.26851 0.90586 0.90599 0.90621 -0.00001 -0.00017 -0.00020 69.54015 0.90692 0.90704 0.90727 -0.00000 -0.00017 -0.00021 69.81179 0.90794 0.90806 0.90830 -0.00000 -0.00018 -0.00021 70.08343 0.90894 0.90905 0.90929 0.00000 -0.00019 -0.00021 70.35507 0.90991 0.91002 0.91026 0.00000 -0.00019 -0.00021 70.62672 0.91085 0.91096 0.91121 0.00001 -0.00020 -0.00021 70.89836 0.91178 0.91188 0.91213 0.00001 -0.00020 -0.00021 71.17000 0.91268 0.91278 0.91303 0.00001 -0.00020 -0.00021 71.44164 0.91356 0.91366 0.91391 0.00001 -0.00021 -0.00021 71.71328 0.91442 0.91452 0.91477 0.00001 -0.00021 -0.00021 71.98492 0.91527 0.91536 0.91562 0.00001 -0.00021 -0.00021 72.25656 0.91610 0.91619 0.91645 0.00001 -0.00022 -0.00021 72.52820 0.91691 0.91700 0.91726 0.00001 -0.00022 -0.00021 72.79985 0.91771 0.91780 0.91805 0.00001 -0.00022 -0.00021 73.07149 0.91849 0.91858 0.91884 0.00001 -0.00022 -0.00021 73.34313 0.91926 0.91935 0.91960 0.00001 -0.00023 -0.00021 73.61477 0.92002 0.92010 0.92036 0.00001 -0.00023 -0.00021 73.88641 0.92076 0.92084 0.92110 0.00002 -0.00023 -0.00020 74.15805 0.92149 0.92157 0.92183 0.00002 -0.00023 -0.00020 74.42969 0.92221 0.92229 0.92254 0.00002 -0.00023 -0.00020 74.70133 0.92291 0.92299 0.92325 0.00002 -0.00023 -0.00020 74.97298 0.92361 0.92368 0.92394 0.00002 -0.00023 -0.00020 75.24462 0.92429 0.92437 0.92462 0.00002 -0.00023 -0.00020 75.51626 0.92496 0.92504 0.92529 0.00002 -0.00023 -0.00020 75.78790 0.92562 0.92570 0.92595 0.00002 -0.00024 -0.00020 76.05954 0.92628 0.92635 0.92660 0.00002 -0.00024 -0.00020 76.33118 0.92692 0.92699 0.92724 0.00002 -0.00024 -0.00019 76.60282 0.92755 0.92762 0.92787 0.00002 -0.00024 -0.00019 76.87446 0.92817 0.92824 0.92849 0.00002 -0.00024 -0.00019 77.14611 0.92879 0.92885 0.92910 0.00002 -0.00024 -0.00019 77.41775 0.92939 0.92946 0.92971 0.00002 -0.00024 -0.00019 77.68939 0.92999 0.93005 0.93030 0.00002 -0.00024 -0.00019 77.96103 0.93057 0.93064 0.93088 0.00002 -0.00024 -0.00019 78.23267 0.93115 0.93122 0.93146 0.00002 -0.00024 -0.00019 78.50431 0.93172 0.93179 0.93203 0.00002 -0.00024 -0.00019 78.77595 0.93229 0.93235 0.93259 0.00002 -0.00024 -0.00018 79.04759 0.93284 0.93290 0.93315 0.00002 -0.00024 -0.00018 79.31924 0.93339 0.93345 0.93369 0.00002 -0.00024 -0.00018 79.59088 0.93393 0.93399 0.93423 0.00002 -0.00024 -0.00018 79.86252 0.93446 0.93452 0.93476 0.00002 -0.00024 -0.00018 80.13416 0.93499 0.93504 0.93528 0.00002 -0.00024 -0.00018 80.40580 0.93551 0.93556 0.93580 0.00002 -0.00024 -0.00018 80.67744 0.93602 0.93607 0.93631 0.00002 -0.00024 -0.00018 80.94908 0.93653 0.93658 0.93681 0.00002 -0.00024 -0.00017 81.22072 0.93702 0.93708 0.93731 0.00002 -0.00023 -0.00017 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 7.59251 7.96182 7.89420 -0.03099 0.28179 -0.01779 0.27164 0.75986 0.79687 0.79011 -0.00311 0.02823 -0.00181 0.54328 0.38086 0.39949 0.39611 -0.00158 0.01419 -0.00094 0.81492 0.25494 0.26751 0.26526 -0.00108 0.00954 -0.00067 1.08656 0.19231 0.20188 0.20020 -0.00083 0.00725 -0.00055 1.35821 0.15500 0.16282 0.16147 -0.00069 0.00589 -0.00050 1.62985 0.13036 0.13704 0.13593 -0.00061 0.00501 -0.00047 1.90149 0.11298 0.11888 0.11793 -0.00055 0.00440 -0.00046 2.17313 0.10014 0.10549 0.10467 -0.00051 0.00396 -0.00047 2.44477 0.09035 0.09531 0.09459 -0.00049 0.00364 -0.00049 2.71641 0.08271 0.08739 0.08675 -0.00048 0.00340 -0.00052 2.98805 0.07666 0.08114 0.08057 -0.00047 0.00323 -0.00056 3.25969 0.07182 0.07617 0.07567 -0.00048 0.00310 -0.00062 3.53134 0.06793 0.07222 0.07179 -0.00049 0.00303 -0.00068 3.80298 0.06483 0.06912 0.06875 -0.00051 0.00299 -0.00077 4.07462 0.06240 0.06674 0.06645 -0.00053 0.00300 -0.00089 4.34626 0.06057 0.06501 0.06480 -0.00057 0.00305 -0.00103 4.61790 0.05929 0.06391 0.06380 -0.00062 0.00314 -0.00123 4.88954 0.05857 0.06345 0.06348 -0.00068 0.00330 -0.00149 5.16118 0.05848 0.06372 0.06392 -0.00076 0.00353 -0.00188 5.43282 0.05921 0.06492 0.06537 -0.00087 0.00384 -0.00247 5.70447 0.06139 0.06766 0.06844 -0.00096 0.00423 -0.00350 5.97611 0.06942 0.07567 0.07573 -0.00049 0.00401 -0.00573 6.24775 0.08727 0.09234 0.09725 0.00003 0.00645 -0.00953 6.51939 0.10487 0.10721 0.13813 -0.00194 0.01275 -0.02489 6.79103 0.17262 0.17895 0.19348 -0.03535 0.04648 -0.05670 7.06267 0.22387 0.34757 0.47784 -0.04567 0.15370 -0.12129 7.33431 0.24137 0.39616 0.49741 -0.05366 0.15021 -0.12250 7.60595 0.24691 0.35365 0.35100 -0.04457 0.05329 -0.05889 7.87760 0.31730 0.44371 0.44027 0.04515 -0.02682 -0.02218 8.14924 0.42899 0.49397 0.55959 0.00304 -0.00296 -0.08109 8.42088 0.58027 0.74089 0.81638 0.06365 -0.05738 -0.00817 8.69252 0.83213 1.11392 1.09336 0.01138 0.09640 -0.02118 8.96416 0.89329 1.24987 1.12366 -0.04640 0.01324 -0.00149 9.23580 0.85370 1.45436 1.40659 -0.04210 0.01141 -0.14933 9.50744 1.17316 1.66302 1.37213 -0.09491 0.08136 -0.11359 9.77908 1.08277 1.45670 1.29543 -0.05977 0.14522 -0.00540 10.05072 1.03947 1.47320 1.25425 -0.10719 0.14373 0.04594 10.32237 1.18427 1.49958 1.24842 -0.17782 0.20731 -0.00361 10.59401 1.32372 1.31174 1.32294 -0.16745 0.19155 0.00857 10.86565 1.37278 1.24687 1.39063 -0.08522 0.14392 -0.02124 11.13729 1.42811 1.19019 1.43455 0.00600 0.07223 0.05829 11.40893 1.42943 1.22340 1.47466 0.06315 0.04109 0.04923 11.68057 1.53571 1.28584 1.50131 0.08032 -0.01642 0.05524 11.95221 1.63554 1.40528 1.46342 0.11444 -0.02690 0.01138 12.22385 1.68157 1.53935 1.55478 0.10808 0.05443 0.14257 12.49550 1.88394 1.83383 1.76754 0.02811 0.05818 0.15174 12.76714 1.76735 1.79952 1.86603 0.05954 0.08567 0.18222 13.03878 1.70496 1.90461 1.89991 -0.00221 -0.04531 0.07059 13.31042 1.82934 1.94306 1.95642 -0.09653 -0.02828 0.03585 13.58206 1.85476 2.02210 1.85045 -0.10801 0.04112 0.00754 13.85370 1.81656 1.89083 1.74478 -0.04077 -0.02404 0.03956 14.12534 1.79556 1.75215 1.67798 0.04088 0.04170 0.00357 14.39698 1.77730 1.69947 1.62140 -0.00660 0.06583 -0.01245 14.66863 1.76929 1.68052 1.51366 -0.01301 0.08141 0.04120 14.94027 1.56457 1.52813 1.42839 -0.02319 0.13998 0.04312 15.21191 1.47644 1.42118 1.36286 -0.01305 0.09467 0.09674 15.48355 1.38719 1.38991 1.35529 0.00901 0.07832 0.08540 15.75519 1.32508 1.38132 1.32955 -0.00693 0.05365 0.02571 16.02683 1.33345 1.41739 1.29438 0.01547 0.06986 -0.01530 16.29847 1.29509 1.36406 1.27839 0.02254 0.08055 -0.00702 16.57011 1.28380 1.27576 1.27812 0.02363 0.05897 0.01817 16.84176 1.30870 1.25659 1.31766 0.07080 0.06760 0.02969 17.11340 1.31850 1.26339 1.36394 0.05759 0.04462 0.06127 17.38504 1.38429 1.32778 1.30409 0.07877 0.05517 0.08345 17.65668 1.35269 1.28910 1.22529 0.04024 0.00098 0.09332 17.92832 1.25011 1.28077 1.17624 0.02312 -0.00406 0.07932 18.19996 1.20546 1.24909 1.15262 0.00999 -0.00449 0.03699 18.47160 1.19504 1.18542 1.09441 0.00808 -0.01743 0.01083 18.74324 1.18304 1.10677 1.02022 0.04749 -0.04204 0.00688 19.01489 1.13277 1.02285 1.00244 0.04095 -0.05174 -0.00293 19.28653 1.10325 1.01399 1.00120 -0.03125 -0.05083 -0.01875 19.55817 1.01273 1.01333 0.95035 -0.02813 -0.06099 0.02969 19.82981 0.96731 0.93865 0.94017 -0.02626 -0.01312 0.00886 20.10145 0.91827 0.84252 0.88922 -0.00622 -0.01012 0.02590 20.37309 0.88316 0.79491 0.88362 0.00498 -0.02323 0.01505 20.64473 0.83253 0.79184 0.85153 0.00824 -0.02805 0.00064 20.91637 0.78232 0.77594 0.81290 0.00482 -0.03219 -0.00494 21.18801 0.76861 0.74258 0.78928 -0.01684 -0.03426 -0.02250 21.45966 0.72564 0.74934 0.76025 -0.01423 -0.02774 -0.01924 21.73130 0.70035 0.72903 0.77235 -0.01567 -0.03328 -0.02253 22.00294 0.67923 0.72691 0.72576 -0.00870 -0.03847 -0.02245 22.27458 0.65824 0.69343 0.69149 0.00571 -0.02290 -0.03182 22.54622 0.65879 0.67672 0.66702 0.00010 -0.01447 -0.02801 22.81786 0.64596 0.65347 0.65630 -0.00105 -0.01008 -0.02963 23.08950 0.63675 0.64808 0.65215 0.00681 0.00738 -0.03369 23.36114 0.63858 0.65115 0.65248 0.00110 0.00150 -0.03319 23.63279 0.63848 0.62955 0.63974 0.00909 0.01358 -0.03914 23.90443 0.61984 0.63066 0.62771 0.02233 0.00660 -0.03917 24.17607 0.61633 0.60691 0.62184 0.02485 0.00980 -0.03474 24.44771 0.61357 0.60324 0.61674 0.03107 0.00756 -0.02680 24.71935 0.61486 0.60889 0.60750 0.01838 0.00796 -0.02960 24.99099 0.62243 0.61285 0.59919 0.01208 0.00699 -0.02665 25.26263 0.60437 0.60750 0.59436 -0.00401 0.01061 -0.02658 25.53427 0.59425 0.60284 0.59140 -0.01237 0.00862 -0.01443 25.80592 0.59538 0.59898 0.58113 -0.00592 0.00897 -0.01886 26.07756 0.59724 0.59059 0.56765 0.00201 -0.00621 -0.02614 26.34920 0.59328 0.58157 0.55975 0.00411 -0.00167 -0.02205 26.62084 0.59475 0.57231 0.55943 0.00671 0.00025 -0.00764 26.89248 0.57259 0.54897 0.56604 0.00194 0.00194 -0.00352 27.16412 0.57564 0.53794 0.56099 -0.00073 -0.01490 0.00524 27.43576 0.56636 0.52832 0.54985 0.00316 -0.01093 -0.00461 27.70740 0.55821 0.53618 0.54420 -0.00662 -0.00903 -0.00747 27.97905 0.55791 0.54090 0.55222 -0.00694 -0.01205 -0.00641 28.25069 0.54396 0.52868 0.54225 -0.00002 -0.00186 -0.00238 28.52233 0.53436 0.52564 0.52577 0.01254 -0.00053 0.00041 28.79397 0.51979 0.51921 0.51562 0.00487 -0.00922 0.00250 29.06561 0.51097 0.50825 0.51367 -0.00392 -0.02170 0.00146 29.33725 0.50528 0.49602 0.49974 -0.00224 -0.01266 -0.00444 29.60889 0.50251 0.48413 0.48858 0.00359 -0.01456 -0.00105 29.88053 0.49280 0.47212 0.48116 0.00024 -0.00925 0.00530 30.15217 0.49099 0.46486 0.47293 -0.00299 -0.01028 0.00869 30.42382 0.48200 0.45764 0.46691 0.00148 -0.01302 0.00455 30.69546 0.46148 0.44414 0.45561 -0.00288 -0.01076 0.00990 30.96710 0.45222 0.43823 0.44849 -0.00378 -0.00784 0.00457 31.23874 0.44137 0.42033 0.43848 -0.00564 -0.00880 0.00594 31.51038 0.43947 0.41582 0.42670 -0.00743 -0.00617 0.00696 31.78202 0.42725 0.40996 0.41357 -0.00201 -0.00529 0.00594 32.05366 0.41245 0.40122 0.41044 -0.00211 -0.00589 0.00165 32.32530 0.41789 0.39869 0.40311 -0.01585 0.00103 0.00305 32.59695 0.40485 0.38892 0.39377 -0.00635 0.00027 0.00006 32.86859 0.40112 0.38237 0.38880 -0.01206 0.00159 -0.00250 33.14023 0.39530 0.37734 0.38204 -0.00855 -0.00020 0.00066 33.41187 0.38586 0.37319 0.37576 -0.00947 0.00112 -0.00028 33.68351 0.37632 0.36970 0.36498 -0.00972 -0.00029 0.00570 33.95515 0.37222 0.36255 0.36079 -0.01182 0.00223 0.00455 34.22679 0.36806 0.36107 0.35263 -0.00652 0.00056 0.00139 34.49843 0.35818 0.35616 0.34856 -0.00315 0.00459 0.00311 34.77008 0.34748 0.35155 0.34479 -0.00157 0.00591 0.00066 35.04172 0.33582 0.33861 0.33480 -0.00230 0.00278 0.00547 35.31336 0.32363 0.32943 0.32425 -0.00199 0.00280 0.00701 35.58500 0.32130 0.31869 0.32271 -0.00066 0.00417 0.00547 35.85664 0.32007 0.31291 0.31924 -0.00290 0.00355 -0.00039 36.12828 0.30969 0.30734 0.31032 -0.00232 0.00177 -0.00157 36.39992 0.30397 0.29939 0.29415 -0.00261 0.00253 -0.00128 36.67156 0.29804 0.29345 0.28713 -0.00067 0.00402 -0.00160 36.94321 0.29582 0.28570 0.28470 0.00028 0.00563 0.00113 37.21485 0.29005 0.28271 0.27905 0.00074 0.00741 -0.00068 37.48649 0.28235 0.27751 0.27781 0.00342 0.00692 0.00427 37.75813 0.27641 0.27629 0.27006 0.00293 0.00725 0.00309 38.02977 0.26917 0.27640 0.26408 0.00652 0.00832 0.00505 38.30141 0.26375 0.27105 0.25610 0.00121 0.00425 0.00647 38.57305 0.25724 0.26551 0.25422 -0.00077 0.00375 0.00662 38.84469 0.25234 0.25846 0.25139 0.00193 0.00318 0.00271 39.11634 0.24697 0.24788 0.24912 -0.00018 0.00185 0.00306 39.38798 0.24584 0.24833 0.24145 -0.00086 0.00213 0.00133 39.65962 0.23915 0.24422 0.23876 0.00080 -0.00065 0.00401 39.93126 0.23927 0.24274 0.23398 0.00301 -0.00291 0.00519 40.20290 0.23240 0.23842 0.23183 0.00156 -0.00386 0.00271 40.47454 0.22787 0.22859 0.22372 0.00068 -0.00155 0.00067 40.74618 0.22306 0.22501 0.22643 0.00130 -0.00224 0.00013 41.01782 0.21639 0.21972 0.21888 0.00075 -0.00267 0.00044 41.28946 0.21585 0.21893 0.21598 -0.00108 -0.00401 -0.00091 41.56111 0.20945 0.21277 0.20990 0.00110 -0.00531 0.00111 41.83275 0.20591 0.20811 0.21009 0.00428 -0.00592 -0.00173 42.10439 0.20240 0.19905 0.20648 0.00302 -0.00681 -0.00172 42.37603 0.19527 0.19468 0.19806 0.00311 -0.00822 -0.00096 42.64767 0.18902 0.19050 0.19343 0.00472 -0.00698 -0.00055 42.91931 0.18322 0.18591 0.18686 0.00411 -0.00574 -0.00079 43.19095 0.17649 0.17711 0.17961 0.00147 -0.00499 -0.00124 43.46259 0.16915 0.17041 0.17191 0.00127 -0.00633 -0.00052 43.73424 0.15798 0.15940 0.15879 0.00208 -0.00551 -0.00240 44.00588 0.14379 0.14685 0.14643 0.00242 -0.00514 -0.00114 44.27752 0.13037 0.13394 0.13412 0.00013 -0.00418 -0.00209 44.54916 0.11820 0.12109 0.12292 -0.00020 -0.00479 -0.00194 44.82080 0.10693 0.10850 0.11058 0.00019 -0.00511 -0.00125 45.09244 0.09647 0.09698 0.10041 -0.00082 -0.00359 -0.00127 45.36408 0.08943 0.08733 0.09117 -0.00154 -0.00180 -0.00123 45.63572 0.08190 0.07988 0.08483 -0.00060 -0.00258 -0.00057 45.90737 0.07666 0.07583 0.07885 -0.00064 -0.00290 -0.00059 46.17901 0.07322 0.07162 0.07418 -0.00018 -0.00111 -0.00092 46.45065 0.06927 0.06811 0.07124 -0.00008 -0.00213 -0.00005 46.72229 0.06714 0.06578 0.06837 0.00119 -0.00270 -0.00045 46.99393 0.06528 0.06475 0.06569 0.00181 -0.00295 -0.00040 47.26557 0.06267 0.06219 0.06283 0.00121 -0.00243 0.00074 47.53721 0.05956 0.05886 0.06006 0.00050 -0.00287 0.00044 47.80885 0.05724 0.05619 0.05763 0.00086 -0.00226 0.00073 48.08050 0.05398 0.05177 0.05486 0.00040 -0.00318 0.00012 48.35214 0.04998 0.04827 0.05092 -0.00042 -0.00183 0.00093 48.62378 0.04554 0.04417 0.04595 -0.00024 -0.00151 0.00054 48.89542 0.04165 0.03975 0.04220 -0.00129 -0.00102 0.00071 49.16706 0.03720 0.03627 0.03823 -0.00026 -0.00068 0.00087 49.43870 0.03363 0.03324 0.03423 -0.00038 -0.00048 0.00067 49.71034 0.03068 0.03024 0.03189 0.00033 0.00005 0.00095 49.98198 0.02795 0.02824 0.02891 0.00034 -0.00048 0.00096 50.25362 0.02582 0.02610 0.02664 -0.00037 -0.00073 0.00075 50.52527 0.02365 0.02419 0.02485 -0.00006 -0.00064 0.00041 50.79691 0.02276 0.02292 0.02401 -0.00064 -0.00063 0.00022 51.06855 0.02148 0.02158 0.02268 -0.00025 -0.00005 0.00019 51.34019 0.02042 0.01988 0.02160 -0.00050 0.00022 -0.00011 51.61183 0.01975 0.01912 0.02041 -0.00002 0.00005 0.00062 51.88347 0.01881 0.01807 0.01972 -0.00021 0.00006 -0.00001 52.15511 0.01825 0.01726 0.01891 -0.00004 -0.00012 0.00043 52.42675 0.01739 0.01697 0.01774 -0.00016 0.00004 0.00036 52.69840 0.01684 0.01641 0.01692 -0.00037 -0.00043 0.00027 52.97004 0.01648 0.01562 0.01620 -0.00012 -0.00027 0.00036 53.24168 0.01612 0.01480 0.01603 -0.00033 0.00001 0.00038 53.51332 0.01544 0.01415 0.01477 -0.00028 0.00025 0.00071 53.78496 0.01504 0.01382 0.01420 -0.00003 -0.00004 0.00005 54.05660 0.01416 0.01315 0.01329 -0.00003 0.00000 0.00042 54.32824 0.01350 0.01250 0.01301 0.00035 -0.00011 0.00034 54.59988 0.01302 0.01196 0.01241 0.00028 -0.00013 0.00011 54.87153 0.01246 0.01137 0.01206 -0.00004 -0.00021 0.00016 55.14317 0.01177 0.01101 0.01169 0.00030 0.00008 0.00021 55.41481 0.01108 0.01051 0.01154 0.00024 -0.00013 0.00023 55.68645 0.01098 0.01056 0.01098 0.00028 -0.00032 0.00044 55.95809 0.01070 0.01027 0.01124 0.00026 -0.00045 0.00030 56.22973 0.01059 0.01033 0.01083 0.00022 -0.00025 0.00032 56.50137 0.01034 0.01029 0.01065 0.00002 -0.00063 0.00045 56.77301 0.01048 0.01021 0.01042 0.00006 -0.00022 0.00026 57.04466 0.01026 0.01011 0.01056 -0.00008 -0.00054 0.00050 57.31630 0.01051 0.01016 0.01056 0.00009 -0.00055 0.00035 57.58794 0.01059 0.01024 0.01028 -0.00006 -0.00038 0.00040 57.85958 0.01039 0.01018 0.01019 -0.00012 -0.00025 0.00016 58.13122 0.01008 0.01010 0.00997 -0.00031 -0.00015 0.00037 58.40286 0.00995 0.01010 0.00969 -0.00031 -0.00014 0.00024 58.67450 0.01001 0.01027 0.00968 -0.00049 -0.00023 0.00033 58.94614 0.00988 0.01023 0.00952 -0.00063 -0.00022 0.00030 59.21779 0.00979 0.01021 0.00961 -0.00017 -0.00034 0.00019 59.48943 0.00973 0.01010 0.00950 -0.00030 -0.00023 0.00009 59.76107 0.00963 0.01005 0.00962 -0.00030 -0.00045 0.00008 60.03271 0.00973 0.01012 0.00940 -0.00023 -0.00020 -0.00001 60.30435 0.00958 0.00992 0.00927 -0.00014 -0.00024 -0.00000 60.57599 0.00931 0.00955 0.00926 0.00002 -0.00013 -0.00002 60.84763 0.00907 0.00953 0.00965 0.00007 -0.00025 -0.00002 61.11927 0.00929 0.00948 0.00949 0.00003 -0.00035 -0.00018 61.39091 0.00920 0.00927 0.00959 -0.00003 -0.00043 -0.00014 61.66256 0.00884 0.00905 0.00936 -0.00016 -0.00070 -0.00052 61.93420 0.00855 0.00885 0.00939 -0.00016 -0.00079 -0.00047 62.20584 0.00847 0.00879 0.00936 -0.00031 -0.00059 -0.00024 62.47748 0.00851 0.00880 0.00920 -0.00014 -0.00070 -0.00041 62.74912 0.00861 0.00873 0.00909 0.00001 -0.00068 -0.00040 63.02076 0.00867 0.00878 0.00886 -0.00010 -0.00078 -0.00051 63.29240 0.00843 0.00893 0.00907 0.00008 -0.00081 -0.00026 63.56404 0.00840 0.00884 0.00887 0.00024 -0.00048 -0.00037 63.83569 0.00854 0.00874 0.00878 0.00035 -0.00060 -0.00027 64.10733 0.00825 0.00828 0.00870 0.00007 -0.00023 -0.00013 64.37897 0.00768 0.00796 0.00837 0.00010 -0.00021 -0.00015 64.65061 0.00716 0.00749 0.00781 0.00023 -0.00040 -0.00005 64.92225 0.00647 0.00670 0.00701 0.00018 -0.00036 -0.00022 65.19389 0.00562 0.00562 0.00606 0.00020 -0.00035 -0.00020 65.46553 0.00482 0.00465 0.00507 0.00028 -0.00039 -0.00006 65.73717 0.00416 0.00393 0.00432 0.00012 -0.00034 0.00003 66.00882 0.00361 0.00348 0.00373 0.00015 -0.00025 -0.00005 66.28046 0.00319 0.00306 0.00317 0.00008 -0.00025 -0.00020 66.55210 0.00268 0.00246 0.00251 0.00017 -0.00014 -0.00025 66.82374 0.00197 0.00192 0.00196 0.00010 -0.00004 -0.00018 67.09538 0.00148 0.00131 0.00137 0.00004 -0.00006 -0.00015 67.36702 0.00093 0.00085 0.00092 -0.00002 -0.00000 -0.00004 67.63866 0.00054 0.00051 0.00054 -0.00002 0.00006 -0.00006 67.91030 0.00028 0.00027 0.00029 0.00000 0.00001 -0.00002 68.18195 0.00020 0.00020 0.00020 -0.00000 0.00000 -0.00001 68.45359 0.00017 0.00017 0.00017 -0.00001 -0.00000 -0.00001 68.72523 0.00015 0.00015 0.00015 -0.00001 -0.00000 -0.00001 68.99687 0.00014 0.00013 0.00014 -0.00001 -0.00000 -0.00001 69.26851 0.00012 0.00012 0.00013 -0.00001 -0.00000 -0.00001 69.54015 0.00012 0.00011 0.00012 -0.00001 -0.00000 -0.00001 69.81179 0.00011 0.00011 0.00011 -0.00001 -0.00000 -0.00001 70.08343 0.00010 0.00010 0.00010 -0.00001 -0.00000 -0.00001 70.35507 0.00010 0.00010 0.00010 -0.00001 -0.00000 -0.00000 70.62672 0.00009 0.00009 0.00009 -0.00001 -0.00000 -0.00000 70.89836 0.00009 0.00009 0.00009 -0.00001 -0.00000 -0.00000 71.17000 0.00008 0.00008 0.00008 -0.00001 -0.00000 -0.00000 71.44164 0.00008 0.00008 0.00008 -0.00001 -0.00000 -0.00000 71.71328 0.00008 0.00008 0.00008 -0.00001 -0.00000 -0.00000 71.98492 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00000 72.25656 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00000 72.52820 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00000 72.79985 0.00006 0.00006 0.00007 -0.00001 -0.00000 -0.00000 73.07149 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00000 73.34313 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00000 73.61477 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00000 73.88641 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00000 74.15805 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000 74.42969 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000 74.70133 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000 74.97298 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000 75.24462 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000 75.51626 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000 75.78790 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000 76.05954 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 76.33118 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 76.60282 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 76.87446 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 77.14611 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 77.41775 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 77.68939 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 77.96103 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 78.23267 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000 78.50431 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 78.77595 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 79.04759 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 79.31924 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 79.59088 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 79.86252 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 80.13416 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 80.40580 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 80.67744 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 80.94908 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 81.22072 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 2.03099 2.08112 2.07193 -0.00891 0.03509 -0.00259 0.27164 2.03140 2.08159 2.07240 -0.00892 0.03512 -0.00261 0.54328 2.03266 2.08301 2.07383 -0.00895 0.03521 -0.00266 0.81492 2.03476 2.08540 2.07623 -0.00901 0.03537 -0.00273 1.08656 2.03773 2.08878 2.07961 -0.00908 0.03558 -0.00285 1.35821 2.04159 2.09316 2.08401 -0.00918 0.03586 -0.00299 1.62985 2.04636 2.09859 2.08946 -0.00930 0.03622 -0.00318 1.90149 2.05209 2.10512 2.09601 -0.00945 0.03664 -0.00341 2.17313 2.05881 2.11280 2.10372 -0.00963 0.03715 -0.00369 2.44477 2.06660 2.12171 2.11267 -0.00984 0.03775 -0.00402 2.71641 2.07553 2.13193 2.12296 -0.01008 0.03844 -0.00442 2.98805 2.08567 2.14358 2.13469 -0.01037 0.03924 -0.00490 3.25969 2.09713 2.15678 2.14800 -0.01070 0.04017 -0.00547 3.53134 2.11005 2.17170 2.16306 -0.01108 0.04125 -0.00614 3.80298 2.12458 2.18854 2.18009 -0.01153 0.04249 -0.00696 4.07462 2.14092 2.20755 2.19936 -0.01205 0.04394 -0.00795 4.34626 2.15932 2.22904 2.22121 -0.01266 0.04563 -0.00916 4.61790 2.18011 2.25345 2.24610 -0.01338 0.04764 -0.01067 4.88954 2.20375 2.28134 2.27466 -0.01425 0.05004 -0.01258 5.16118 2.23087 2.31349 2.30777 -0.01531 0.05296 -0.01505 5.43282 2.26249 2.35113 2.34678 -0.01661 0.05660 -0.01837 5.70447 2.30048 2.39637 2.39402 -0.01821 0.06125 -0.02301 5.97611 2.34937 2.45382 2.45424 -0.02010 0.06754 -0.02967 6.24775 2.38583 2.50533 2.52464 -0.02761 0.08224 -0.04062 6.51939 2.46250 2.60216 2.62339 -0.03586 0.09957 -0.05645 6.79103 2.51633 2.70242 2.72399 -0.04346 0.12861 -0.07629 7.06267 2.53921 2.81846 2.83851 -0.06593 0.19307 -0.05145 7.33431 2.55749 2.66610 2.54132 0.00092 -0.06142 0.04713 7.60595 2.62968 2.70861 2.67077 0.06449 -0.06237 0.05730 7.87760 2.71999 2.90247 2.81597 0.03009 -0.02173 0.04041 8.14924 2.84761 2.97142 2.95373 -0.02548 0.03526 0.03406 8.42088 2.88358 3.14611 3.03353 -0.01058 0.11305 0.06080 8.69252 2.89167 3.13349 2.91291 -0.09206 0.05295 0.02365 8.96416 2.68683 2.88062 2.76535 -0.06424 0.07760 0.00640 9.23580 2.76261 2.84515 2.73313 -0.05989 0.05532 -0.00686 9.50744 2.68487 2.47462 2.40937 -0.04275 0.14114 0.14438 9.77908 2.46481 2.29059 2.26098 -0.03208 0.10156 0.16746 10.05072 2.58007 2.25036 2.34074 -0.07031 0.07783 0.10777 10.32237 2.63027 2.08154 2.29591 -0.00667 0.04092 0.03959 10.59401 2.48845 1.98754 2.29534 0.11402 -0.05336 0.07849 10.86565 2.45335 1.98752 2.27493 0.16426 -0.11961 0.12146 11.13729 2.35889 2.08857 2.20459 0.20284 -0.12139 0.11319 11.40893 2.36239 2.15970 2.17301 0.12066 -0.09919 0.06806 11.68057 2.31915 2.19740 2.05553 0.09201 -0.07902 0.08756 11.95221 2.19820 2.27311 2.07127 0.03228 -0.02176 0.09701 12.22385 2.20617 2.26527 2.13589 -0.01493 0.04066 0.14816 12.49550 2.03931 2.18731 2.06574 -0.01308 -0.03228 0.06563 12.76714 1.75999 1.92873 1.89261 -0.11001 -0.06823 -0.06017 13.03878 1.80231 1.92031 1.75575 -0.09741 -0.08997 -0.09996 13.31042 1.75058 1.66095 1.54914 -0.04461 0.03642 -0.02996 13.58206 1.61042 1.51531 1.31692 0.04346 -0.00328 -0.02560 13.85370 1.41767 1.22193 1.24696 0.09571 0.03876 -0.02450 14.12534 1.41159 1.24709 1.21134 0.05459 0.08211 -0.02227 14.39698 1.22999 1.16477 1.10355 0.00899 0.00902 0.01772 14.66863 1.12484 1.08535 1.02593 0.01443 0.06435 0.03967 14.94027 0.98453 0.97368 1.02437 0.01589 -0.00065 0.01377 15.21191 0.97456 1.00092 1.05039 0.07320 -0.05132 0.02317 15.48355 0.99122 1.01343 1.06353 0.03562 -0.05309 -0.05969 15.75519 1.03041 1.04890 1.02787 0.03682 -0.02467 -0.06614 16.02683 1.03801 1.01313 1.02391 0.05500 -0.04109 -0.03085 16.29847 1.01052 0.89547 1.02173 0.03620 -0.04703 0.00658 16.57011 1.03823 0.92748 1.02367 0.05342 -0.06654 0.01096 16.84176 1.02927 0.92945 1.01332 0.02760 -0.08547 0.03020 17.11340 1.01656 0.97534 0.92634 0.02151 -0.08474 0.03527 17.38504 0.96177 0.89044 0.83463 -0.00420 -0.10720 0.00135 17.65668 0.81336 0.84127 0.77454 -0.04199 -0.11097 -0.02733 17.92832 0.78504 0.79781 0.78578 -0.02719 -0.08449 -0.05917 18.19996 0.78921 0.71717 0.74368 -0.02418 -0.08015 -0.09540 18.47160 0.77781 0.65834 0.70166 0.01584 -0.09306 -0.05846 18.74324 0.73516 0.63488 0.70469 -0.01494 -0.08192 -0.05313 19.01489 0.67748 0.64079 0.74553 -0.05941 -0.05752 -0.05416 19.28653 0.63456 0.67513 0.71561 -0.05430 -0.04331 -0.01764 19.55817 0.60100 0.62308 0.70662 -0.01927 -0.01534 -0.02377 19.82981 0.61743 0.56915 0.69200 0.01282 0.00071 -0.03087 20.10145 0.60924 0.58967 0.69272 0.00326 -0.02364 -0.04342 20.37309 0.61006 0.63412 0.69588 0.01493 -0.03151 -0.04500 20.64473 0.60859 0.66558 0.67134 -0.00837 -0.02598 -0.05842 20.91637 0.62810 0.66491 0.68175 -0.01841 -0.02459 -0.05403 21.18801 0.63750 0.68483 0.67424 -0.01149 -0.01408 -0.05821 21.45966 0.63934 0.69833 0.69925 0.00421 -0.00689 -0.04055 21.73130 0.66684 0.68899 0.69104 -0.00015 -0.00687 -0.03438 22.00294 0.68011 0.69193 0.66419 0.01415 0.00105 -0.03876 22.27458 0.70331 0.68368 0.67906 0.01198 0.02033 -0.03185 22.54622 0.72321 0.69345 0.69873 0.00736 0.01311 -0.02417 22.81786 0.71840 0.71123 0.71704 0.00918 0.02184 -0.02217 23.08950 0.73213 0.71973 0.73217 0.01152 0.01626 -0.02454 23.36114 0.75001 0.72477 0.72567 0.00485 0.00791 -0.02278 23.63279 0.74486 0.72792 0.72550 0.02174 0.00173 -0.01224 23.90443 0.74546 0.72335 0.73049 0.01251 0.00039 -0.00794 24.17607 0.75399 0.73122 0.73691 0.00689 -0.00497 0.00476 24.44771 0.76144 0.74569 0.73416 -0.00951 -0.00431 0.00656 24.71935 0.76553 0.75481 0.74147 -0.01605 -0.00886 0.00419 24.99099 0.75678 0.74455 0.73846 -0.02645 -0.00683 0.00652 25.26263 0.75067 0.74443 0.74118 -0.01995 -0.01079 0.01041 25.53427 0.74944 0.73290 0.73401 -0.00957 -0.01699 0.01282 25.80592 0.75737 0.73147 0.73151 0.00164 -0.01712 0.00457 26.07756 0.75375 0.71912 0.73107 0.00264 -0.01941 0.00912 26.34920 0.74609 0.72055 0.74313 -0.00277 -0.01621 0.02379 26.62084 0.73456 0.70798 0.74735 -0.00283 -0.01049 0.02656 26.89248 0.73097 0.70549 0.74099 -0.01136 -0.02303 0.01694 27.16412 0.73361 0.71318 0.73055 -0.00367 -0.02031 0.01162 27.43576 0.72353 0.71924 0.72570 -0.00947 -0.00738 0.00130 27.70740 0.71752 0.72694 0.73222 -0.00980 -0.01181 0.00767 27.97905 0.71587 0.71918 0.72518 -0.00031 -0.00744 0.01194 28.25069 0.69758 0.70443 0.70620 0.00810 -0.00464 0.01363 28.52233 0.70516 0.70500 0.70227 0.00081 -0.01268 0.01346 28.79397 0.69436 0.69727 0.70551 -0.01314 -0.01803 0.00725 29.06561 0.69851 0.68948 0.69645 -0.00921 -0.01009 0.00675 29.33725 0.70030 0.68441 0.68828 -0.00079 -0.00584 0.00934 29.60889 0.69618 0.67867 0.69037 -0.00637 0.00045 0.01290 29.88053 0.69137 0.68230 0.68955 -0.00670 -0.00149 0.01466 30.15217 0.69027 0.68204 0.69031 -0.00744 -0.00467 0.00561 30.42382 0.67161 0.67503 0.68223 -0.00532 0.00070 0.00853 30.69546 0.67134 0.67618 0.67988 -0.00949 0.00244 0.00506 30.96710 0.67725 0.67426 0.68024 -0.00701 0.00384 0.00123 31.23874 0.67835 0.67293 0.67063 -0.00833 0.00493 0.00182 31.51038 0.67494 0.68091 0.67262 -0.00141 0.00573 0.00060 31.78202 0.67069 0.68021 0.67523 -0.00416 0.00252 -0.00013 32.05366 0.67657 0.68189 0.67972 -0.01188 0.00938 -0.00141 32.32530 0.67785 0.68091 0.67440 -0.00757 0.00469 -0.00182 32.59695 0.67363 0.67984 0.67554 -0.00187 0.00352 -0.00253 32.86859 0.67508 0.68435 0.67817 -0.00294 0.00257 0.00123 33.14023 0.67152 0.68259 0.67614 0.00019 0.00297 0.00025 33.41187 0.67020 0.68487 0.67533 0.00235 0.00432 0.00487 33.68351 0.66975 0.68565 0.67239 0.00348 0.00264 0.00521 33.95515 0.67167 0.68154 0.67859 0.00594 0.00201 -0.00159 34.22679 0.66450 0.68466 0.67599 0.00730 0.00391 0.00147 34.49843 0.66294 0.67932 0.67825 0.00747 0.00190 -0.00104 34.77008 0.66141 0.67366 0.67545 0.00465 0.00211 0.00322 35.04172 0.66036 0.66898 0.67087 0.00639 -0.00221 0.00238 35.31336 0.66628 0.66965 0.67422 0.00496 -0.00060 -0.00114 35.58500 0.67377 0.67099 0.67604 0.00130 0.00091 -0.00511 35.85664 0.67010 0.67442 0.67176 0.00375 -0.00365 -0.00528 36.12828 0.67081 0.67436 0.66758 0.00427 -0.00187 -0.00320 36.39992 0.66997 0.67729 0.66998 0.00577 0.00013 0.00051 36.67156 0.67420 0.67871 0.67485 0.00535 0.00031 0.00248 36.94321 0.67508 0.68015 0.68080 0.00413 0.00010 0.00045 37.21485 0.67094 0.68302 0.68193 0.00577 -0.00326 0.00114 37.48649 0.66984 0.68512 0.68062 0.00534 -0.00214 0.00429 37.75813 0.67041 0.68763 0.68052 0.00333 -0.00383 0.00259 38.02977 0.67394 0.68525 0.67997 0.00139 -0.00729 0.00161 38.30141 0.67304 0.68182 0.68318 -0.00153 -0.00902 0.00061 38.57305 0.67605 0.68070 0.68598 0.00158 -0.00784 -0.00231 38.84469 0.67656 0.67742 0.68910 0.00229 -0.00894 -0.00481 39.11634 0.67927 0.68267 0.68596 0.00010 -0.00924 -0.00179 39.38798 0.68067 0.68463 0.68700 0.00194 -0.00881 -0.00317 39.65962 0.68048 0.68421 0.68897 0.00359 -0.01329 -0.00092 39.93126 0.68006 0.68355 0.68783 0.00203 -0.00955 -0.00334 40.20290 0.67694 0.67845 0.68569 0.00016 -0.00649 -0.00639 40.47454 0.67915 0.67787 0.68895 -0.00027 -0.00665 -0.00373 40.74618 0.67677 0.68005 0.68845 0.00186 -0.00797 -0.00446 41.01782 0.67877 0.67961 0.68530 -0.00052 -0.00872 -0.00294 41.28946 0.67813 0.67925 0.68462 0.00149 -0.00769 -0.00201 41.56111 0.67615 0.67545 0.68515 0.00473 -0.00830 -0.00479 41.83275 0.67631 0.67314 0.68521 0.00327 -0.00607 -0.00341 42.10439 0.67256 0.67110 0.67699 0.00073 -0.00528 -0.00205 42.37603 0.67046 0.67285 0.67641 0.00166 -0.00473 -0.00103 42.64767 0.66789 0.67091 0.67304 0.00010 -0.00224 -0.00076 42.91931 0.66610 0.66712 0.67096 -0.00200 -0.00228 -0.00243 43.19095 0.66408 0.66328 0.66595 -0.00134 -0.00283 -0.00172 43.46259 0.65956 0.66090 0.66297 -0.00094 -0.00301 -0.00170 43.73424 0.65350 0.65548 0.65780 -0.00098 -0.00042 -0.00272 44.00588 0.65378 0.65462 0.65842 -0.00259 -0.00029 -0.00134 44.27752 0.65550 0.65363 0.65945 -0.00260 -0.00057 -0.00053 44.54916 0.66066 0.65795 0.66332 -0.00167 0.00013 -0.00073 44.82080 0.66555 0.66325 0.66758 -0.00188 -0.00021 -0.00046 45.09244 0.67267 0.66921 0.67406 -0.00115 0.00215 0.00039 45.36408 0.68045 0.67738 0.68176 -0.00048 0.00061 0.00124 45.63572 0.68758 0.68721 0.68917 0.00014 -0.00046 0.00010 45.90737 0.69633 0.69550 0.69623 0.00064 0.00121 0.00031 46.17901 0.70324 0.70225 0.70397 0.00065 0.00072 0.00027 46.45065 0.71010 0.70973 0.71067 0.00073 -0.00110 0.00050 46.72229 0.71579 0.71544 0.71615 0.00145 -0.00082 0.00046 46.99393 0.72028 0.72123 0.72073 0.00012 0.00005 0.00108 47.26557 0.72409 0.72355 0.72483 -0.00095 -0.00002 0.00090 47.53721 0.72779 0.72732 0.72922 -0.00094 0.00039 0.00092 47.80885 0.73138 0.73008 0.73247 -0.00063 0.00101 -0.00012 48.08050 0.73366 0.73397 0.73562 -0.00153 0.00069 0.00022 48.35214 0.73713 0.73709 0.73819 -0.00067 0.00237 0.00034 48.62378 0.74053 0.74139 0.74150 -0.00139 0.00126 -0.00024 48.89542 0.74447 0.74538 0.74619 -0.00044 0.00131 0.00033 49.16706 0.74909 0.75104 0.75050 0.00018 0.00126 -0.00015 49.43870 0.75402 0.75554 0.75503 0.00016 0.00105 -0.00045 49.71034 0.75934 0.76030 0.76076 -0.00000 0.00054 0.00000 49.98198 0.76400 0.76513 0.76528 -0.00026 -0.00005 -0.00042 50.25362 0.76942 0.77004 0.77071 -0.00066 0.00060 -0.00095 50.52527 0.77458 0.77454 0.77547 -0.00026 0.00050 -0.00082 50.79691 0.77939 0.77939 0.78022 -0.00012 0.00049 -0.00059 51.06855 0.78384 0.78333 0.78457 -0.00015 0.00074 -0.00076 51.34019 0.78815 0.78776 0.78830 -0.00001 0.00042 -0.00027 51.61183 0.79188 0.79175 0.79213 0.00031 -0.00003 -0.00037 51.88347 0.79585 0.79581 0.79610 -0.00007 -0.00023 -0.00048 52.15511 0.79932 0.79954 0.79934 0.00000 -0.00015 -0.00023 52.42675 0.80289 0.80329 0.80269 -0.00013 -0.00040 -0.00046 52.69840 0.80663 0.80620 0.80632 -0.00009 -0.00029 -0.00049 52.97004 0.80967 0.80936 0.80983 0.00030 -0.00006 -0.00039 53.24168 0.81244 0.81247 0.81255 0.00002 0.00014 -0.00015 53.51332 0.81545 0.81575 0.81555 0.00051 -0.00028 -0.00072 53.78496 0.81804 0.81853 0.81820 0.00026 -0.00044 -0.00057 54.05660 0.82053 0.82137 0.82158 0.00046 -0.00045 -0.00044 54.32824 0.82352 0.82408 0.82439 0.00022 -0.00049 -0.00069 54.59988 0.82622 0.82701 0.82743 0.00009 -0.00049 -0.00057 54.87153 0.82873 0.82969 0.83005 0.00011 -0.00046 -0.00050 55.14317 0.83131 0.83254 0.83274 0.00017 -0.00059 -0.00037 55.41481 0.83418 0.83535 0.83544 0.00003 -0.00076 -0.00031 55.68645 0.83707 0.83793 0.83804 0.00000 -0.00063 -0.00045 55.95809 0.83940 0.84048 0.84046 -0.00014 -0.00069 -0.00043 56.22973 0.84188 0.84295 0.84253 -0.00021 -0.00061 -0.00046 56.50137 0.84424 0.84534 0.84497 -0.00027 -0.00060 -0.00047 56.77301 0.84648 0.84728 0.84701 -0.00031 -0.00045 -0.00058 57.04466 0.84882 0.84948 0.84938 -0.00011 -0.00066 -0.00063 57.31630 0.85075 0.85159 0.85118 -0.00004 -0.00034 -0.00059 57.58794 0.85245 0.85338 0.85296 -0.00049 -0.00019 -0.00072 57.85958 0.85421 0.85522 0.85490 -0.00027 -0.00027 -0.00071 58.13122 0.85601 0.85714 0.85672 -0.00039 -0.00030 -0.00063 58.40286 0.85781 0.85869 0.85844 -0.00020 -0.00057 -0.00072 58.67450 0.85978 0.86074 0.86042 -0.00028 -0.00049 -0.00072 58.94614 0.86113 0.86207 0.86213 0.00024 -0.00049 -0.00089 59.21779 0.86292 0.86364 0.86395 0.00015 -0.00051 -0.00074 59.48943 0.86451 0.86495 0.86548 0.00008 -0.00047 -0.00091 59.76107 0.86595 0.86656 0.86698 0.00010 -0.00053 -0.00082 60.03271 0.86744 0.86796 0.86829 0.00036 -0.00034 -0.00083 60.30435 0.86861 0.86897 0.86996 0.00037 -0.00047 -0.00074 60.57599 0.87009 0.87039 0.87153 0.00030 -0.00056 -0.00082 60.84763 0.87158 0.87200 0.87303 0.00008 -0.00080 -0.00080 61.11927 0.87292 0.87309 0.87402 0.00016 -0.00057 -0.00090 61.39091 0.87408 0.87441 0.87533 -0.00006 -0.00083 -0.00084 61.66256 0.87509 0.87555 0.87632 0.00014 -0.00073 -0.00089 61.93420 0.87656 0.87689 0.87765 -0.00001 -0.00049 -0.00037 62.20584 0.87792 0.87816 0.87856 0.00022 -0.00034 -0.00058 62.47748 0.87927 0.87941 0.87967 0.00031 -0.00047 -0.00046 62.74912 0.88028 0.88052 0.88071 0.00035 -0.00034 -0.00050 63.02076 0.88129 0.88163 0.88186 0.00030 -0.00029 -0.00035 63.29240 0.88211 0.88249 0.88282 0.00056 -0.00001 -0.00035 63.56404 0.88318 0.88310 0.88349 0.00037 0.00010 -0.00031 63.83569 0.88387 0.88379 0.88432 0.00006 0.00009 -0.00005 64.10733 0.88441 0.88436 0.88501 0.00006 0.00014 -0.00021 64.37897 0.88482 0.88500 0.88544 0.00023 -0.00024 -0.00024 64.65061 0.88561 0.88551 0.88588 0.00011 -0.00004 -0.00034 64.92225 0.88633 0.88607 0.88652 0.00004 -0.00006 -0.00028 65.19389 0.88721 0.88698 0.88721 0.00012 -0.00004 -0.00019 65.46553 0.88835 0.88803 0.88833 -0.00006 -0.00001 -0.00017 65.73717 0.88958 0.88953 0.88961 -0.00002 0.00009 -0.00021 66.00882 0.89076 0.89085 0.89082 -0.00004 0.00001 -0.00041 66.28046 0.89196 0.89198 0.89197 -0.00008 0.00013 -0.00035 66.55210 0.89293 0.89310 0.89317 -0.00000 0.00010 -0.00024 66.82374 0.89414 0.89428 0.89446 -0.00015 0.00005 -0.00020 67.09538 0.89546 0.89563 0.89582 -0.00015 0.00003 -0.00009 67.36702 0.89680 0.89702 0.89720 -0.00005 0.00001 -0.00013 67.63866 0.89829 0.89848 0.89863 -0.00004 -0.00006 -0.00014 67.91030 0.89975 0.89992 0.90009 -0.00003 -0.00012 -0.00016 68.18195 0.90115 0.90130 0.90150 -0.00003 -0.00013 -0.00018 68.45359 0.90243 0.90257 0.90277 -0.00002 -0.00014 -0.00019 68.72523 0.90363 0.90376 0.90397 -0.00001 -0.00015 -0.00020 68.99687 0.90477 0.90490 0.90512 -0.00001 -0.00016 -0.00020 69.26851 0.90586 0.90599 0.90621 -0.00001 -0.00017 -0.00020 69.54015 0.90692 0.90704 0.90727 -0.00000 -0.00017 -0.00021 69.81179 0.90795 0.90806 0.90830 -0.00000 -0.00018 -0.00021 70.08343 0.90894 0.90905 0.90930 0.00000 -0.00019 -0.00021 70.35507 0.90991 0.91002 0.91026 0.00000 -0.00019 -0.00021 70.62672 0.91086 0.91096 0.91121 0.00001 -0.00020 -0.00021 70.89836 0.91178 0.91188 0.91213 0.00001 -0.00020 -0.00021 71.17000 0.91268 0.91278 0.91303 0.00001 -0.00020 -0.00021 71.44164 0.91356 0.91366 0.91391 0.00001 -0.00021 -0.00021 71.71328 0.91442 0.91452 0.91478 0.00001 -0.00021 -0.00021 71.98492 0.91527 0.91537 0.91562 0.00001 -0.00021 -0.00021 72.25656 0.91610 0.91619 0.91645 0.00001 -0.00022 -0.00021 72.52820 0.91691 0.91700 0.91726 0.00001 -0.00022 -0.00021 72.79985 0.91771 0.91780 0.91806 0.00001 -0.00022 -0.00021 73.07149 0.91849 0.91858 0.91884 0.00001 -0.00022 -0.00021 73.34313 0.91926 0.91935 0.91960 0.00001 -0.00023 -0.00021 73.61477 0.92002 0.92010 0.92036 0.00001 -0.00023 -0.00021 73.88641 0.92076 0.92084 0.92110 0.00002 -0.00023 -0.00020 74.15805 0.92149 0.92157 0.92183 0.00002 -0.00023 -0.00020 74.42969 0.92221 0.92229 0.92254 0.00002 -0.00023 -0.00020 74.70133 0.92291 0.92299 0.92325 0.00002 -0.00023 -0.00020 74.97298 0.92361 0.92368 0.92394 0.00002 -0.00023 -0.00020 75.24462 0.92429 0.92437 0.92462 0.00002 -0.00023 -0.00020 75.51626 0.92496 0.92504 0.92529 0.00002 -0.00023 -0.00020 75.78790 0.92563 0.92570 0.92595 0.00002 -0.00024 -0.00020 76.05954 0.92628 0.92635 0.92660 0.00002 -0.00024 -0.00020 76.33118 0.92692 0.92699 0.92724 0.00002 -0.00024 -0.00019 76.60282 0.92755 0.92762 0.92787 0.00002 -0.00024 -0.00019 76.87446 0.92817 0.92824 0.92849 0.00002 -0.00024 -0.00019 77.14611 0.92879 0.92885 0.92910 0.00002 -0.00024 -0.00019 77.41775 0.92939 0.92946 0.92971 0.00002 -0.00024 -0.00019 77.68939 0.92999 0.93005 0.93030 0.00002 -0.00024 -0.00019 77.96103 0.93058 0.93064 0.93089 0.00002 -0.00024 -0.00019 78.23267 0.93115 0.93122 0.93146 0.00002 -0.00024 -0.00019 78.50431 0.93173 0.93179 0.93203 0.00002 -0.00024 -0.00019 78.77595 0.93229 0.93235 0.93259 0.00002 -0.00024 -0.00018 79.04759 0.93284 0.93290 0.93315 0.00002 -0.00024 -0.00018 79.31924 0.93339 0.93345 0.93369 0.00002 -0.00024 -0.00018 79.59088 0.93393 0.93399 0.93423 0.00002 -0.00024 -0.00018 79.86252 0.93447 0.93452 0.93476 0.00002 -0.00024 -0.00018 80.13416 0.93499 0.93505 0.93529 0.00002 -0.00024 -0.00018 80.40580 0.93551 0.93556 0.93580 0.00002 -0.00024 -0.00018 80.67744 0.93602 0.93607 0.93631 0.00002 -0.00024 -0.00018 80.94908 0.93653 0.93658 0.93682 0.00002 -0.00023 -0.00017 81.22072 0.93703 0.93708 0.93731 0.00002 -0.00023 -0.00017 The outermost node in the dielectric function lies at epsilon= -1.0 -------------------------------------------------------------------------------------------------------- volume of typ 1: 4.7 % volume of typ 2: 7.6 % volume of typ 3: 0.4 % volume of typ 4: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.669 1.291 0.076 2.036 2 0.670 1.355 0.069 2.094 3 0.636 1.290 0.135 2.062 4 0.668 1.339 0.082 2.088 5 0.665 1.316 0.073 2.053 6 0.634 1.286 0.136 2.057 7 0.669 1.323 0.079 2.071 8 0.665 1.331 0.083 2.079 9 0.668 1.298 0.076 2.042 10 0.665 1.314 0.082 2.061 11 0.666 1.335 0.083 2.083 12 0.668 1.324 0.081 2.073 13 0.667 1.346 0.084 2.096 14 0.669 1.339 0.082 2.090 15 0.666 1.349 0.082 2.097 16 0.669 1.347 0.081 2.098 17 0.672 1.374 0.080 2.126 18 0.671 1.352 0.081 2.105 19 1.484 3.725 0.012 5.220 20 1.485 3.735 0.012 5.233 21 1.481 3.730 0.012 5.223 22 1.482 3.728 0.011 5.222 23 1.483 3.731 0.012 5.226 24 1.483 3.728 0.012 5.223 25 1.484 3.720 0.012 5.216 26 1.484 3.726 0.012 5.222 27 1.485 3.736 0.013 5.234 28 1.484 3.732 0.012 5.228 29 1.484 3.730 0.012 5.226 30 1.483 3.732 0.012 5.228 31 1.486 3.724 0.013 5.223 32 1.484 3.741 0.011 5.236 33 1.485 3.725 0.012 5.222 34 1.484 3.730 0.012 5.227 35 1.486 3.727 0.012 5.225 36 1.484 3.725 0.012 5.221 37 1.485 3.724 0.012 5.221 38 1.484 3.734 0.013 5.232 39 1.485 3.722 0.012 5.219 40 1.484 3.728 0.012 5.224 41 1.484 3.716 0.012 5.212 42 1.485 3.745 0.013 5.243 43 1.484 3.719 0.012 5.215 44 1.484 3.728 0.012 5.225 45 1.486 3.735 0.012 5.233 46 1.486 3.730 0.012 5.228 47 1.483 3.722 0.012 5.217 48 1.483 3.722 0.012 5.216 49 1.483 3.722 0.011 5.217 50 1.485 3.722 0.012 5.219 51 1.480 3.723 0.011 5.214 52 1.481 3.725 0.011 5.217 53 1.483 3.719 0.011 5.212 54 1.483 3.727 0.011 5.221 55 1.255 2.928 0.020 4.203 56 1.245 2.951 0.019 4.214 57 0.168 0.002 0.000 0.170 58 0.171 0.003 0.000 0.174 -------------------------------------------------- tot 68.21 163.98 2.01 234.21 total amount of memory used by VASP MPI-rank0 750348. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 19635. kBytes fftplans : 20519. kBytes grid : 50707. kBytes one-center: 178. kBytes wavefun : 629309. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 317.594 User time (sec): 289.255 System time (sec): 28.339 Elapsed time (sec): 318.354 Maximum memory used (kb): 1991012. Average memory used (kb): N/A Minor page faults: 145081 Major page faults: 0 Voluntary context switches: 14257