Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:14:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 11 2278 2235 325 Max 40 40 12 2291 2258 333 Sum 2875 2851 795 164629 161707 23749 bravais-lattice index = 14 lattice parameter (alat) = 10.7754 a.u. unit-cell volume = 1671.9280 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.775407 celldm(2)= 0.963031 celldm(3)= 1.683753 celldm(4)= 0.566395 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.963031 0.000000 ) a(3) = ( 0.000000 0.953669 1.387638 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.038388 -0.713643 ) b(3) = ( 0.000000 0.000000 0.720649 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4768347 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6938191 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.4768347 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6938191 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2402163), wk = 0.0333333 k( 3) = ( 0.0000000 0.2076776 -0.1427287), wk = 0.0333333 k( 4) = ( 0.0000000 0.2076776 0.0974876), wk = 0.0333333 k( 5) = ( 0.0000000 0.2076776 -0.3829450), wk = 0.0333333 k( 6) = ( 0.0000000 0.4153552 -0.2854574), wk = 0.0333333 k( 7) = ( 0.0000000 0.4153552 -0.0452411), wk = 0.0333333 k( 8) = ( 0.0000000 0.4153552 -0.5256737), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2402163), wk = 0.0666667 k( 11) = ( 0.2500000 0.2076776 -0.1427287), wk = 0.0666667 k( 12) = ( 0.2500000 0.2076776 0.0974876), wk = 0.0666667 k( 13) = ( 0.2500000 0.2076776 -0.3829450), wk = 0.0666667 k( 14) = ( 0.2500000 0.4153552 -0.2854574), wk = 0.0666667 k( 15) = ( 0.2500000 0.4153552 -0.0452411), wk = 0.0666667 k( 16) = ( 0.2500000 0.4153552 -0.5256737), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2402163), wk = 0.0333333 k( 19) = ( -0.5000000 0.2076776 -0.1427287), wk = 0.0333333 k( 20) = ( -0.5000000 0.2076776 0.0974876), wk = 0.0333333 k( 21) = ( -0.5000000 0.2076776 -0.3829450), wk = 0.0333333 k( 22) = ( -0.5000000 0.4153552 -0.2854574), wk = 0.0333333 k( 23) = ( -0.5000000 0.4153552 -0.0452411), wk = 0.0333333 k( 24) = ( -0.5000000 0.4153552 -0.5256737), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 164629 G-vectors FFT dimensions: ( 64, 60, 108) Smooth grid: 161707 G-vectors FFT dimensions: ( 64, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.79 Mb ( 588, 200) NL pseudopotentials 1.44 Mb ( 294, 320) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2290) G-vector shells 0.02 Mb ( 2143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.18 Mb ( 588, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 1.95 Mb ( 320, 2, 200) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 165.95942, renormalised to 166.00000 Starting wfc are 196 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 10.2 secs per-process dynamical memory: 85.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 42.6 secs total energy = -1506.93711797 Ry Harris-Foulkes estimate = -1514.39847853 Ry estimated scf accuracy < 8.80405166 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 3.0 total cpu time spent up to now is 79.4 secs total energy = -1501.57154093 Ry Harris-Foulkes estimate = -1529.13888113 Ry estimated scf accuracy < 99.60004572 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 3.0 total cpu time spent up to now is 114.5 secs total energy = -1512.89346879 Ry Harris-Foulkes estimate = -1513.00799957 Ry estimated scf accuracy < 0.66796863 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 2.4 total cpu time spent up to now is 141.7 secs total energy = -1512.89172170 Ry Harris-Foulkes estimate = -1512.95336021 Ry estimated scf accuracy < 0.41096986 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 168.2 secs total energy = -1512.88168187 Ry Harris-Foulkes estimate = -1512.92388897 Ry estimated scf accuracy < 0.25453876 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 194.7 secs total energy = -1512.89814602 Ry Harris-Foulkes estimate = -1512.92444923 Ry estimated scf accuracy < 0.25766580 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 219.2 secs total energy = -1512.90166338 Ry Harris-Foulkes estimate = -1512.91005748 Ry estimated scf accuracy < 0.11829585 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 1.5 total cpu time spent up to now is 244.5 secs total energy = -1512.90357172 Ry Harris-Foulkes estimate = -1512.90530930 Ry estimated scf accuracy < 0.02666842 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 2.8 total cpu time spent up to now is 271.9 secs total energy = -1512.90392957 Ry Harris-Foulkes estimate = -1512.90488674 Ry estimated scf accuracy < 0.01229413 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-06, avg # of iterations = 2.4 total cpu time spent up to now is 298.3 secs total energy = -1512.90435049 Ry Harris-Foulkes estimate = -1512.90468084 Ry estimated scf accuracy < 0.00643946 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.8 total cpu time spent up to now is 323.5 secs total energy = -1512.90439861 Ry Harris-Foulkes estimate = -1512.90456445 Ry estimated scf accuracy < 0.00260589 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 1.3 total cpu time spent up to now is 347.7 secs total energy = -1512.90448064 Ry Harris-Foulkes estimate = -1512.90448438 Ry estimated scf accuracy < 0.00002138 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.2 total cpu time spent up to now is 373.9 secs total energy = -1512.90447126 Ry Harris-Foulkes estimate = -1512.90449689 Ry estimated scf accuracy < 0.00047087 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 397.3 secs total energy = -1512.90448346 Ry Harris-Foulkes estimate = -1512.90448414 Ry estimated scf accuracy < 0.00001063 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 1.0 total cpu time spent up to now is 421.4 secs total energy = -1512.90448383 Ry Harris-Foulkes estimate = -1512.90448389 Ry estimated scf accuracy < 0.00000051 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 2.7 total cpu time spent up to now is 448.9 secs total energy = -1512.90448387 Ry Harris-Foulkes estimate = -1512.90448388 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-11, avg # of iterations = 1.2 total cpu time spent up to now is 472.8 secs total energy = -1512.90448387 Ry Harris-Foulkes estimate = -1512.90448388 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 1.2 total cpu time spent up to now is 496.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20209 PWs) bands (ev): -66.1959 -66.1959 -66.1946 -66.1946 -45.8891 -45.8891 -45.8888 -45.8888 -45.8882 -45.8882 -45.8880 -45.8880 -45.5044 -45.5044 -45.5044 -45.5044 -38.3024 -38.3024 -38.3022 -38.3022 -37.3395 -37.3395 -37.3393 -37.3393 -37.3235 -37.3235 -37.3233 -37.3233 -18.7755 -18.7755 -18.7592 -18.7592 -18.5873 -18.5873 -18.5717 -18.5717 -18.4975 -18.4975 -18.4699 -18.4699 -18.4016 -18.4016 -18.3917 -18.3917 -18.3261 -18.3261 -18.3239 -18.3239 -18.2961 -18.2961 -18.2927 -18.2927 -17.9038 -17.9038 -17.8924 -17.8924 -17.8540 -17.8540 -17.7880 -17.7880 -17.7520 -17.7520 -17.7442 -17.7442 -17.7185 -17.7185 -17.6611 -17.6611 -17.6518 -17.6518 -17.6265 -17.6265 -17.6139 -17.6139 -17.5618 -17.5618 -17.3900 -17.3900 -17.3676 -17.3676 -17.2580 -17.2580 -17.2450 -17.2450 -17.2125 -17.2125 -17.2054 -17.2054 -1.5071 -1.5071 -1.4277 -1.4277 -1.2443 -1.2443 -1.1887 -1.1887 -1.1049 -1.1049 -1.0409 -1.0409 -1.0287 -1.0287 -0.8012 -0.8012 -0.7212 -0.7212 -0.7095 -0.7095 -0.6982 -0.6982 -0.5899 -0.5899 -0.5435 -0.5435 -0.4946 -0.4946 -0.4267 -0.4267 -0.4020 -0.4020 -0.2946 -0.2946 -0.2459 -0.2459 0.0993 0.0993 0.1834 0.1834 0.4347 0.4347 0.4906 0.4906 0.4948 0.4948 0.7689 0.7689 0.8147 0.8147 0.8397 0.8397 0.8850 0.8850 0.9096 0.9096 0.9232 0.9232 0.9699 0.9699 0.9726 0.9726 1.0283 1.0283 1.0400 1.0400 1.0625 1.0625 1.0996 1.0996 1.1148 1.1148 6.0089 6.0089 6.0438 6.0438 6.0508 6.0508 6.0777 6.0777 6.1012 6.1012 6.1451 6.1451 8.0119 8.0119 8.2260 8.2260 8.2367 8.2367 8.2771 8.2771 8.3838 8.3838 11.3590 11.3590 11.6314 11.6314 13.1197 13.1197 13.2565 13.2565 13.2797 13.2797 13.9307 13.9308 14.4562 14.4562 14.7646 14.7648 14.8545 14.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.9036 0.9036 0.8480 0.8480 0.4372 0.4372 0.1209 0.1209 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2402 ( 20209 PWs) bands (ev): -66.1955 -66.1955 -66.1952 -66.1952 -45.8890 -45.8890 -45.8889 -45.8889 -45.8882 -45.8882 -45.8880 -45.8880 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3023 -38.3023 -37.3395 -37.3395 -37.3394 -37.3394 -37.3234 -37.3234 -37.3233 -37.3233 -18.7930 -18.7930 -18.7842 -18.7842 -18.5757 -18.5757 -18.5626 -18.5626 -18.4896 -18.4896 -18.4751 -18.4751 -18.4126 -18.4126 -18.4086 -18.4086 -18.3041 -18.3041 -18.3005 -18.3005 -18.2856 -18.2856 -18.2847 -18.2847 -17.8991 -17.8991 -17.8936 -17.8936 -17.8403 -17.8403 -17.8080 -17.8080 -17.7482 -17.7482 -17.7449 -17.7449 -17.7053 -17.7053 -17.6792 -17.6792 -17.6416 -17.6416 -17.6275 -17.6275 -17.5978 -17.5978 -17.5685 -17.5685 -17.3905 -17.3905 -17.3777 -17.3777 -17.2612 -17.2612 -17.2545 -17.2545 -17.2151 -17.2151 -17.2114 -17.2114 -1.4681 -1.4681 -1.4124 -1.4124 -1.1940 -1.1940 -1.1694 -1.1694 -1.1003 -1.1003 -1.0194 -1.0194 -0.9543 -0.9543 -0.9310 -0.9310 -0.7832 -0.7832 -0.7392 -0.7392 -0.7092 -0.7092 -0.6670 -0.6670 -0.5361 -0.5361 -0.4688 -0.4688 -0.4507 -0.4507 -0.3799 -0.3799 -0.3771 -0.3771 -0.2519 -0.2519 0.2917 0.2917 0.3430 0.3430 0.4808 0.4808 0.5011 0.5011 0.5484 0.5484 0.5975 0.5975 0.7409 0.7409 0.7662 0.7662 0.8558 0.8558 0.8823 0.8823 0.9103 0.9103 0.9200 0.9200 0.9555 0.9555 1.0284 1.0284 1.0610 1.0610 1.0767 1.0767 1.1353 1.1353 1.1472 1.1472 6.0260 6.0260 6.0439 6.0439 6.0567 6.0567 6.0731 6.0731 6.1053 6.1053 6.1274 6.1274 8.0627 8.0627 8.1763 8.1763 8.2436 8.2436 8.2661 8.2661 8.8330 8.8330 9.9838 9.9838 13.0781 13.0781 13.2981 13.2981 13.3908 13.3908 13.5131 13.5131 13.6760 13.6760 14.0028 14.0028 14.1936 14.1936 14.5507 14.5508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9718 0.9718 0.9026 0.9026 0.7835 0.7835 0.5205 0.5205 0.0923 0.0923 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2077-0.1427 ( 20194 PWs) bands (ev): -66.1953 -66.1953 -66.1947 -66.1947 -45.8890 -45.8890 -45.8887 -45.8887 -45.8883 -45.8883 -45.8881 -45.8881 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3022 -38.3022 -37.3394 -37.3394 -37.3393 -37.3393 -37.3234 -37.3234 -37.3233 -37.3233 -18.8079 -18.8079 -18.7882 -18.7882 -18.5717 -18.5717 -18.5593 -18.5593 -18.4812 -18.4812 -18.4659 -18.4659 -18.4094 -18.4094 -18.3984 -18.3984 -18.3544 -18.3544 -18.3500 -18.3500 -18.2626 -18.2626 -18.2429 -18.2429 -17.8973 -17.8973 -17.8796 -17.8796 -17.8365 -17.8365 -17.7914 -17.7914 -17.7485 -17.7485 -17.7240 -17.7240 -17.7068 -17.7068 -17.6727 -17.6727 -17.6495 -17.6495 -17.6389 -17.6389 -17.5945 -17.5945 -17.5716 -17.5716 -17.3973 -17.3973 -17.3802 -17.3802 -17.2659 -17.2659 -17.2538 -17.2538 -17.2242 -17.2242 -17.2162 -17.2162 -1.4767 -1.4767 -1.3493 -1.3493 -1.2376 -1.2376 -1.1249 -1.1249 -1.0595 -1.0595 -1.0122 -1.0122 -0.9507 -0.9507 -0.8646 -0.8646 -0.8381 -0.8381 -0.7956 -0.7956 -0.7500 -0.7500 -0.7022 -0.7022 -0.4918 -0.4918 -0.4776 -0.4776 -0.4296 -0.4296 -0.4035 -0.4035 -0.3516 -0.3516 -0.1883 -0.1883 0.2747 0.2747 0.2946 0.2946 0.4640 0.4640 0.5034 0.5034 0.5748 0.5748 0.6632 0.6632 0.6983 0.6983 0.7294 0.7294 0.7751 0.7751 0.8321 0.8321 0.8796 0.8796 0.9347 0.9347 0.9947 0.9947 1.0418 1.0418 1.0688 1.0688 1.0864 1.0864 1.1160 1.1160 1.1444 1.1444 6.0264 6.0264 6.0469 6.0469 6.0538 6.0538 6.0709 6.0709 6.1058 6.1058 6.1337 6.1337 8.0432 8.0432 8.2059 8.2059 8.2382 8.2382 8.2438 8.2438 8.8695 8.8695 10.8227 10.8227 12.1845 12.1845 12.5567 12.5567 13.1671 13.1671 13.4828 13.4828 13.8489 13.8489 14.1397 14.1397 14.4686 14.4686 14.5931 14.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.8815 0.8815 0.8173 0.8173 0.5610 0.5610 0.0895 0.0895 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2077 0.0975 ( 20195 PWs) bands (ev): -66.1954 -66.1954 -66.1945 -66.1945 -45.8890 -45.8890 -45.8887 -45.8887 -45.8883 -45.8883 -45.8881 -45.8881 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3022 -38.3022 -37.3394 -37.3394 -37.3393 -37.3393 -37.3234 -37.3234 -37.3233 -37.3233 -18.7991 -18.7991 -18.7935 -18.7935 -18.5646 -18.5646 -18.5450 -18.5450 -18.4920 -18.4920 -18.4644 -18.4644 -18.4062 -18.4062 -18.3946 -18.3946 -18.3814 -18.3814 -18.3507 -18.3507 -18.2669 -18.2669 -18.2379 -18.2379 -17.8982 -17.8982 -17.8758 -17.8758 -17.8477 -17.8477 -17.7839 -17.7839 -17.7523 -17.7523 -17.7227 -17.7227 -17.7110 -17.7110 -17.6727 -17.6727 -17.6421 -17.6421 -17.6336 -17.6336 -17.6040 -17.6040 -17.5711 -17.5711 -17.3937 -17.3937 -17.3783 -17.3783 -17.2619 -17.2619 -17.2564 -17.2564 -17.2215 -17.2215 -17.2173 -17.2173 -1.4762 -1.4762 -1.3817 -1.3817 -1.2058 -1.2058 -1.1201 -1.1201 -1.0994 -1.0994 -1.0136 -1.0136 -1.0023 -1.0023 -0.9333 -0.9333 -0.8006 -0.8006 -0.7386 -0.7386 -0.6883 -0.6883 -0.5749 -0.5749 -0.5349 -0.5349 -0.5020 -0.5020 -0.4291 -0.4291 -0.3961 -0.3961 -0.3113 -0.3113 -0.3049 -0.3049 0.2651 0.2651 0.3140 0.3140 0.4316 0.4316 0.4937 0.4937 0.5239 0.5239 0.6810 0.6810 0.7172 0.7172 0.7279 0.7279 0.8490 0.8490 0.8636 0.8636 0.8890 0.8890 0.9288 0.9288 0.9963 0.9963 1.0127 1.0127 1.0551 1.0551 1.0778 1.0778 1.1268 1.1268 1.1371 1.1371 6.0238 6.0238 6.0441 6.0441 6.0562 6.0562 6.0772 6.0772 6.1021 6.1021 6.1335 6.1335 8.0614 8.0614 8.2046 8.2046 8.2248 8.2248 8.2627 8.2627 8.7863 8.7863 10.9859 10.9859 12.1585 12.1585 12.3385 12.3385 13.3246 13.3246 13.5328 13.5328 13.8050 13.8050 14.0980 14.0980 14.3548 14.3548 14.5021 14.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9760 0.9760 0.9017 0.9017 0.7898 0.7898 0.4458 0.4458 0.1142 0.1142 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2077-0.3829 ( 20220 PWs) bands (ev): -66.1956 -66.1956 -66.1955 -66.1955 -45.8889 -45.8889 -45.8889 -45.8889 -45.8882 -45.8882 -45.8882 -45.8882 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3023 -38.3023 -37.3395 -37.3395 -37.3394 -37.3394 -37.3235 -37.3235 -37.3233 -37.3233 -18.8254 -18.8254 -18.8041 -18.8041 -18.5603 -18.5603 -18.5518 -18.5518 -18.4754 -18.4754 -18.4664 -18.4664 -18.4167 -18.4167 -18.4046 -18.4046 -18.3494 -18.3494 -18.3357 -18.3357 -18.2647 -18.2647 -18.2274 -18.2274 -17.8964 -17.8964 -17.8748 -17.8748 -17.8298 -17.8298 -17.8040 -17.8040 -17.7476 -17.7476 -17.7160 -17.7160 -17.6990 -17.6990 -17.6857 -17.6857 -17.6420 -17.6420 -17.6306 -17.6306 -17.5972 -17.5972 -17.5673 -17.5673 -17.3964 -17.3964 -17.3926 -17.3926 -17.2695 -17.2695 -17.2634 -17.2634 -17.2272 -17.2272 -17.2207 -17.2207 -1.4286 -1.4286 -1.4128 -1.4128 -1.1262 -1.1262 -1.1053 -1.1053 -1.0863 -1.0863 -1.0463 -1.0463 -0.9215 -0.9215 -0.9098 -0.9098 -0.8060 -0.8060 -0.7993 -0.7993 -0.7484 -0.7484 -0.6475 -0.6475 -0.5934 -0.5934 -0.4876 -0.4876 -0.4476 -0.4476 -0.3562 -0.3562 -0.3504 -0.3504 -0.2260 -0.2260 0.3127 0.3127 0.3794 0.3794 0.4378 0.4378 0.4709 0.4709 0.5191 0.5191 0.5670 0.5670 0.6814 0.6814 0.7354 0.7354 0.8108 0.8108 0.8412 0.8412 0.8669 0.8669 0.9160 0.9160 1.0010 1.0010 1.0346 1.0346 1.0785 1.0785 1.0903 1.0903 1.1401 1.1401 1.1682 1.1682 6.0361 6.0361 6.0432 6.0432 6.0561 6.0561 6.0691 6.0691 6.1069 6.1069 6.1168 6.1168 8.1084 8.1084 8.1471 8.1471 8.2321 8.2321 8.2549 8.2549 9.5469 9.5469 9.6790 9.6790 12.5606 12.5606 12.6857 12.6857 13.6530 13.6530 13.6815 13.6815 13.8313 13.8313 13.8980 13.8980 14.1688 14.1688 14.4332 14.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9429 0.9429 0.9073 0.9073 0.7915 0.7915 0.5926 0.5926 0.0828 0.0828 0.0420 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4154-0.2855 ( 20177 PWs) bands (ev): -66.1949 -66.1949 -66.1945 -66.1945 -45.8888 -45.8888 -45.8886 -45.8886 -45.8884 -45.8884 -45.8883 -45.8883 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3022 -38.3022 -37.3394 -37.3394 -37.3393 -37.3393 -37.3233 -37.3233 -37.3232 -37.3232 -18.8520 -18.8520 -18.8276 -18.8276 -18.5563 -18.5563 -18.5282 -18.5282 -18.4649 -18.4649 -18.4579 -18.4579 -18.4224 -18.4224 -18.4111 -18.4111 -18.3765 -18.3765 -18.3476 -18.3476 -18.2583 -18.2583 -18.1968 -18.1968 -17.8894 -17.8894 -17.8491 -17.8491 -17.8157 -17.8157 -17.7773 -17.7773 -17.7264 -17.7264 -17.7120 -17.7120 -17.6894 -17.6894 -17.6744 -17.6744 -17.6597 -17.6597 -17.6363 -17.6363 -17.6043 -17.6043 -17.5607 -17.5607 -17.4152 -17.4152 -17.4056 -17.4056 -17.2819 -17.2819 -17.2712 -17.2712 -17.2421 -17.2421 -17.2320 -17.2320 -1.4347 -1.4347 -1.3926 -1.3926 -1.1716 -1.1716 -1.0577 -1.0577 -1.0251 -1.0251 -0.9844 -0.9844 -0.8905 -0.8905 -0.8431 -0.8431 -0.7609 -0.7609 -0.7421 -0.7421 -0.7364 -0.7364 -0.7037 -0.7037 -0.6373 -0.6373 -0.4944 -0.4944 -0.4371 -0.4371 -0.3752 -0.3752 -0.3425 -0.3425 -0.1358 -0.1358 0.1759 0.1759 0.1889 0.1889 0.3009 0.3009 0.3458 0.3458 0.5411 0.5411 0.5548 0.5548 0.7171 0.7171 0.7835 0.7835 0.8215 0.8215 0.8653 0.8653 0.8874 0.8874 0.9219 0.9219 0.9781 0.9781 1.0345 1.0345 1.0876 1.0876 1.1057 1.1057 1.1379 1.1379 1.1675 1.1675 6.0258 6.0258 6.0428 6.0428 6.0626 6.0626 6.0715 6.0715 6.1146 6.1146 6.1212 6.1212 8.1098 8.1098 8.1613 8.1613 8.1997 8.1997 8.2445 8.2445 10.0930 10.0930 10.7085 10.7085 11.2036 11.2036 11.6528 11.6528 13.7116 13.7116 13.9298 13.9298 14.1929 14.1929 14.3263 14.3263 14.4524 14.4525 14.5595 14.5609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9723 0.9723 0.9098 0.9098 0.7009 0.7009 0.5502 0.5502 0.0491 0.0491 0.0306 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4154-0.0452 ( 20234 PWs) bands (ev): -66.1960 -66.1960 -66.1954 -66.1954 -45.8888 -45.8888 -45.8886 -45.8886 -45.8884 -45.8884 -45.8882 -45.8882 -45.5044 -45.5044 -45.5044 -45.5044 -38.3024 -38.3024 -38.3023 -38.3023 -37.3396 -37.3396 -37.3395 -37.3395 -37.3235 -37.3235 -37.3234 -37.3234 -18.8239 -18.8239 -18.8187 -18.8187 -18.5588 -18.5588 -18.5322 -18.5322 -18.4680 -18.4680 -18.4568 -18.4568 -18.4284 -18.4284 -18.4096 -18.4096 -18.3983 -18.3983 -18.3627 -18.3627 -18.2318 -18.2318 -18.2196 -18.2196 -17.8787 -17.8787 -17.8683 -17.8683 -17.8163 -17.8163 -17.7878 -17.7878 -17.7256 -17.7256 -17.7172 -17.7172 -17.6966 -17.6966 -17.6718 -17.6718 -17.6461 -17.6461 -17.6312 -17.6312 -17.6098 -17.6098 -17.5865 -17.5865 -17.4022 -17.4022 -17.3948 -17.3948 -17.2712 -17.2712 -17.2661 -17.2661 -17.2329 -17.2329 -17.2294 -17.2294 -1.4149 -1.4149 -1.3210 -1.3210 -1.2248 -1.2248 -1.1057 -1.1057 -1.0137 -1.0137 -0.9928 -0.9928 -0.9738 -0.9738 -0.9324 -0.9324 -0.8450 -0.8450 -0.7473 -0.7473 -0.7427 -0.7427 -0.6461 -0.6461 -0.5924 -0.5924 -0.5236 -0.5236 -0.4647 -0.4647 -0.3955 -0.3955 -0.2468 -0.2468 -0.1933 -0.1933 0.3546 0.3546 0.3649 0.3649 0.4492 0.4492 0.4885 0.4885 0.5201 0.5201 0.5677 0.5677 0.6557 0.6557 0.6950 0.6950 0.7248 0.7248 0.7671 0.7671 0.8615 0.8615 0.8772 0.8772 1.0235 1.0235 1.0446 1.0446 1.0731 1.0731 1.0906 1.0906 1.1338 1.1338 1.1437 1.1437 6.0377 6.0377 6.0426 6.0426 6.0574 6.0574 6.0692 6.0692 6.1088 6.1088 6.1190 6.1190 8.1080 8.1080 8.1736 8.1736 8.2077 8.2077 8.2156 8.2156 9.6246 9.6246 10.8041 10.8041 11.9268 11.9268 12.3821 12.3821 12.6057 12.6057 13.2486 13.2486 13.8063 13.8063 14.2211 14.2211 14.4934 14.4934 14.5136 14.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9360 0.9360 0.9107 0.9107 0.7752 0.7752 0.5920 0.5920 0.0730 0.0730 0.0360 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4154-0.5257 ( 20222 PWs) bands (ev): -66.1957 -66.1957 -66.1953 -66.1953 -45.8888 -45.8888 -45.8887 -45.8887 -45.8884 -45.8884 -45.8883 -45.8883 -45.5044 -45.5044 -45.5044 -45.5044 -38.3024 -38.3024 -38.3023 -38.3023 -37.3395 -37.3395 -37.3394 -37.3394 -37.3235 -37.3235 -37.3234 -37.3234 -18.8432 -18.8432 -18.8236 -18.8236 -18.5472 -18.5472 -18.5283 -18.5283 -18.4824 -18.4824 -18.4466 -18.4466 -18.4312 -18.4312 -18.4000 -18.4000 -18.3774 -18.3774 -18.3710 -18.3710 -18.2542 -18.2542 -18.1985 -18.1985 -17.8863 -17.8863 -17.8489 -17.8489 -17.8351 -17.8351 -17.7651 -17.7651 -17.7308 -17.7308 -17.7162 -17.7162 -17.6966 -17.6966 -17.6685 -17.6685 -17.6542 -17.6542 -17.6237 -17.6237 -17.6155 -17.6155 -17.5715 -17.5715 -17.4055 -17.4055 -17.4028 -17.4028 -17.2769 -17.2769 -17.2700 -17.2700 -17.2396 -17.2396 -17.2311 -17.2311 -1.4211 -1.4211 -1.3860 -1.3860 -1.1424 -1.1424 -1.1245 -1.1245 -1.0557 -1.0557 -1.0062 -1.0062 -0.9134 -0.9134 -0.8259 -0.8259 -0.8063 -0.8063 -0.7731 -0.7731 -0.6674 -0.6674 -0.6557 -0.6557 -0.6021 -0.6021 -0.5581 -0.5581 -0.4645 -0.4645 -0.3588 -0.3588 -0.3057 -0.3057 -0.1783 -0.1783 0.2089 0.2089 0.2214 0.2214 0.3320 0.3320 0.4410 0.4410 0.5594 0.5594 0.6114 0.6114 0.6590 0.6590 0.6923 0.6923 0.8322 0.8322 0.8575 0.8575 0.8790 0.8790 0.9320 0.9320 0.9714 0.9714 1.0255 1.0255 1.0816 1.0816 1.0946 1.0946 1.1417 1.1417 1.1574 1.1574 6.0266 6.0266 6.0457 6.0457 6.0619 6.0619 6.0712 6.0712 6.1066 6.1066 6.1196 6.1196 8.1311 8.1311 8.1499 8.1499 8.1996 8.1996 8.2418 8.2418 9.8264 9.8264 10.9910 10.9910 11.0631 11.0631 12.0864 12.0864 13.3151 13.3151 13.7875 13.7875 13.9195 13.9195 14.2120 14.2120 14.3512 14.3512 14.5084 14.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9706 0.9706 0.8903 0.8903 0.7126 0.7126 0.5546 0.5546 0.0849 0.0849 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 20185 PWs) bands (ev): -66.1960 -66.1960 -66.1938 -66.1938 -45.8890 -45.8890 -45.8887 -45.8887 -45.8884 -45.8884 -45.8881 -45.8881 -45.5044 -45.5044 -45.5044 -45.5044 -38.3024 -38.3024 -38.3021 -38.3021 -37.3394 -37.3394 -37.3393 -37.3393 -37.3235 -37.3235 -37.3231 -37.3231 -18.8047 -18.8047 -18.8035 -18.8035 -18.5612 -18.5612 -18.5239 -18.5239 -18.4931 -18.4931 -18.4723 -18.4723 -18.4195 -18.4195 -18.4007 -18.4007 -18.3473 -18.3473 -18.3118 -18.3118 -18.3030 -18.3030 -18.2596 -18.2596 -17.8858 -17.8858 -17.8675 -17.8675 -17.8467 -17.8467 -17.7866 -17.7866 -17.7400 -17.7400 -17.7242 -17.7242 -17.7004 -17.7004 -17.6753 -17.6753 -17.6474 -17.6474 -17.6279 -17.6279 -17.6165 -17.6165 -17.5833 -17.5833 -17.3958 -17.3958 -17.3796 -17.3796 -17.2623 -17.2623 -17.2519 -17.2519 -17.2286 -17.2286 -17.2224 -17.2224 -1.4270 -1.4270 -1.3428 -1.3428 -1.2116 -1.2116 -1.0825 -1.0825 -1.0697 -1.0697 -1.0627 -1.0627 -1.0051 -1.0051 -0.8830 -0.8830 -0.8301 -0.8301 -0.7607 -0.7607 -0.6383 -0.6383 -0.6143 -0.6143 -0.5050 -0.5050 -0.4914 -0.4914 -0.4709 -0.4709 -0.3651 -0.3651 -0.3123 -0.3123 -0.2444 -0.2444 0.2491 0.2491 0.3435 0.3435 0.4574 0.4574 0.5066 0.5066 0.5330 0.5330 0.6258 0.6258 0.6632 0.6632 0.6925 0.6925 0.7402 0.7402 0.8548 0.8548 0.8594 0.8594 0.9244 0.9244 0.9537 0.9537 0.9974 0.9974 1.0644 1.0644 1.1006 1.1006 1.1143 1.1143 1.1321 1.1321 6.0275 6.0275 6.0561 6.0561 6.0604 6.0604 6.0854 6.0854 6.1102 6.1102 6.1354 6.1354 8.0712 8.0712 8.1959 8.1959 8.2049 8.2049 8.2507 8.2507 8.8600 8.8600 11.6081 11.6081 11.6342 11.6342 11.9275 11.9275 13.2713 13.2713 13.5085 13.5085 13.6806 13.6806 14.0257 14.0257 14.6859 14.6859 15.0660 15.0660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9687 0.9687 0.7917 0.7917 0.7339 0.7339 0.3059 0.3059 0.0661 0.0661 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2402 ( 20216 PWs) bands (ev): -66.1965 -66.1965 -66.1945 -66.1945 -45.8889 -45.8889 -45.8887 -45.8887 -45.8883 -45.8883 -45.8882 -45.8882 -45.5044 -45.5044 -45.5044 -45.5044 -38.3025 -38.3025 -38.3022 -38.3022 -37.3396 -37.3396 -37.3393 -37.3393 -37.3235 -37.3235 -37.3233 -37.3233 -18.8227 -18.8227 -18.8171 -18.8171 -18.5612 -18.5612 -18.5382 -18.5382 -18.4869 -18.4869 -18.4695 -18.4695 -18.3967 -18.3967 -18.3839 -18.3839 -18.3448 -18.3448 -18.3262 -18.3262 -18.2841 -18.2841 -18.2604 -18.2604 -17.8792 -17.8792 -17.8696 -17.8696 -17.8336 -17.8336 -17.7965 -17.7965 -17.7330 -17.7330 -17.7240 -17.7240 -17.6962 -17.6962 -17.6781 -17.6781 -17.6427 -17.6427 -17.6304 -17.6304 -17.6069 -17.6069 -17.5838 -17.5838 -17.4005 -17.4005 -17.3903 -17.3903 -17.2703 -17.2703 -17.2602 -17.2602 -17.2328 -17.2328 -17.2246 -17.2246 -1.4061 -1.4061 -1.3539 -1.3539 -1.1656 -1.1656 -1.0774 -1.0774 -1.0529 -1.0529 -1.0180 -1.0180 -1.0040 -1.0040 -0.9044 -0.9044 -0.7954 -0.7954 -0.7428 -0.7428 -0.6560 -0.6560 -0.6246 -0.6246 -0.5814 -0.5814 -0.4993 -0.4993 -0.4526 -0.4526 -0.3797 -0.3797 -0.3169 -0.3169 -0.2964 -0.2964 0.1775 0.1775 0.4160 0.4160 0.4614 0.4614 0.5284 0.5284 0.5790 0.5790 0.5957 0.5957 0.6222 0.6222 0.6427 0.6427 0.7341 0.7341 0.8417 0.8417 0.8915 0.8915 0.9344 0.9344 0.9442 0.9442 1.0141 1.0141 1.0615 1.0615 1.0710 1.0710 1.1334 1.1334 1.1546 1.1546 6.0335 6.0335 6.0503 6.0503 6.0655 6.0655 6.0745 6.0745 6.1147 6.1147 6.1252 6.1252 8.1066 8.1066 8.1791 8.1791 8.2121 8.2121 8.2387 8.2387 9.2566 9.2566 10.3207 10.3207 11.8449 11.8449 12.4674 12.4674 13.3744 13.3744 13.7567 13.7567 14.1337 14.1337 14.3784 14.3784 14.4408 14.4408 14.6582 14.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9522 0.9522 0.8528 0.8528 0.6552 0.6552 0.4943 0.4943 0.0486 0.0486 0.0231 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2077-0.1427 ( 20208 PWs) bands (ev): -66.1959 -66.1959 -66.1948 -66.1948 -45.8889 -45.8889 -45.8886 -45.8886 -45.8884 -45.8884 -45.8882 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0.3863 0.3863 0.3996 0.3996 0.5172 0.5172 0.5549 0.5549 0.6053 0.6053 0.6190 0.6190 0.6488 0.6488 0.7265 0.7265 0.7788 0.7788 0.8051 0.8051 0.9067 0.9067 0.9911 0.9911 1.0445 1.0445 1.0587 1.0587 1.0797 1.0797 1.1156 1.1156 1.1417 1.1417 6.0345 6.0345 6.0516 6.0516 6.0663 6.0663 6.0745 6.0745 6.1135 6.1135 6.1287 6.1287 8.0834 8.0834 8.1477 8.1477 8.1986 8.1986 8.2309 8.2309 9.3318 9.3318 11.0920 11.0920 11.8867 11.8867 12.5310 12.5310 12.7858 12.7858 12.9907 12.9907 13.5672 13.5672 14.2287 14.2287 14.3648 14.3648 14.8355 14.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9488 0.9488 0.8402 0.8402 0.6410 0.6410 0.4953 0.4953 0.0526 0.0526 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2077 0.0975 ( 20194 PWs) bands (ev): -66.1960 -66.1960 -66.1941 -66.1941 -45.8889 -45.8889 -45.8886 -45.8886 -45.8884 -45.8884 -45.8882 -45.8882 -45.5044 -45.5044 -45.5044 -45.5044 -38.3024 -38.3024 -38.3021 -38.3021 -37.3395 -37.3395 -37.3393 -37.3393 -37.3235 -37.3235 -37.3232 -37.3232 -18.8176 -18.8176 -18.8061 -18.8061 -18.5462 -18.5462 -18.5191 -18.5191 -18.4972 -18.4972 -18.4677 -18.4677 -18.4363 -18.4363 -18.3940 -18.3940 -18.3635 -18.3635 -18.3379 -18.3379 -18.2671 -18.2671 -18.2442 -18.2442 -17.8836 -17.8836 -17.8694 -17.8694 -17.8425 -17.8425 -17.7915 -17.7915 -17.7393 -17.7393 -17.7145 -17.7145 -17.7006 -17.7006 -17.6824 -17.6824 -17.6535 -17.6535 -17.6381 -17.6381 -17.6027 -17.6027 -17.5776 -17.5776 -17.3956 -17.3956 -17.3813 -17.3813 -17.2641 -17.2641 -17.2536 -17.2536 -17.2368 -17.2368 -17.2183 -17.2183 -1.4198 -1.4198 -1.2979 -1.2979 -1.2442 -1.2442 -1.1194 -1.1194 -1.0777 -1.0777 -1.0159 -1.0159 -0.9909 -0.9909 -0.8788 -0.8788 -0.8063 -0.8063 -0.7912 -0.7912 -0.7543 -0.7543 -0.4958 -0.4958 -0.4819 -0.4819 -0.4575 -0.4575 -0.4068 -0.4068 -0.3847 -0.3847 -0.3324 -0.3324 -0.2690 -0.2690 0.2942 0.2942 0.3312 0.3312 0.4713 0.4713 0.5177 0.5177 0.5314 0.5314 0.5904 0.5904 0.6372 0.6372 0.6606 0.6606 0.7195 0.7195 0.7576 0.7576 0.8254 0.8254 0.8833 0.8833 0.9863 0.9863 1.0221 1.0221 1.0679 1.0679 1.1052 1.1052 1.1218 1.1218 1.1368 1.1368 6.0366 6.0366 6.0562 6.0562 6.0620 6.0620 6.0797 6.0797 6.1101 6.1101 6.1304 6.1304 8.0851 8.0851 8.1532 8.1532 8.2109 8.2109 8.2408 8.2408 9.2278 9.2278 11.2982 11.2982 11.8271 11.8271 12.4725 12.4725 12.6224 12.6224 13.1630 13.1630 13.7291 13.7291 13.9855 13.9855 14.1979 14.1979 14.7942 14.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9406 0.9406 0.7897 0.7897 0.7108 0.7108 0.3998 0.3998 0.0667 0.0667 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2077-0.3829 ( 20193 PWs) bands (ev): -66.1951 -66.1951 -66.1949 -66.1949 -45.8888 -45.8888 -45.8888 -45.8888 -45.8883 -45.8883 -45.8883 -45.8883 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3023 -38.3023 -37.3395 -37.3395 -37.3393 -37.3393 -37.3234 -37.3234 -37.3232 -37.3232 -18.8357 -18.8357 -18.8203 -18.8203 -18.5528 -18.5528 -18.5347 -18.5347 -18.4847 -18.4847 -18.4712 -18.4712 -18.4173 -18.4173 -18.3924 -18.3924 -18.3280 -18.3280 -18.3135 -18.3135 -18.2949 -18.2949 -18.2424 -18.2424 -17.8815 -17.8815 -17.8643 -17.8643 -17.8291 -17.8291 -17.8058 -17.8058 -17.7319 -17.7319 -17.7157 -17.7157 -17.6958 -17.6958 -17.6783 -17.6783 -17.6573 -17.6573 -17.6221 -17.6221 -17.5958 -17.5958 -17.5823 -17.5823 -17.4028 -17.4028 -17.3956 -17.3956 -17.2754 -17.2754 -17.2618 -17.2618 -17.2393 -17.2393 -17.2206 -17.2206 -1.3833 -1.3833 -1.3437 -1.3437 -1.1406 -1.1406 -1.1021 -1.1021 -1.0496 -1.0496 -1.0353 -1.0353 -0.9417 -0.9417 -0.9106 -0.9106 -0.8164 -0.8164 -0.7782 -0.7782 -0.6563 -0.6563 -0.6511 -0.6511 -0.5321 -0.5321 -0.4985 -0.4985 -0.4421 -0.4421 -0.3676 -0.3676 -0.3335 -0.3335 -0.2656 -0.2656 0.2723 0.2723 0.3475 0.3475 0.4908 0.4908 0.5306 0.5306 0.5464 0.5464 0.5613 0.5613 0.6191 0.6191 0.6512 0.6512 0.7077 0.7077 0.7385 0.7385 0.8295 0.8295 0.9048 0.9048 0.9844 0.9844 1.0334 1.0334 1.0666 1.0666 1.0812 1.0812 1.1389 1.1389 1.1621 1.1621 6.0469 6.0469 6.0541 6.0541 6.0640 6.0640 6.0717 6.0717 6.1143 6.1143 6.1213 6.1213 8.1416 8.1416 8.1546 8.1546 8.1874 8.1874 8.2172 8.2172 9.8902 9.8902 10.0779 10.0779 12.1950 12.1950 12.3296 12.3296 12.9322 12.9322 13.0138 13.0138 14.0598 14.0598 14.2673 14.2673 14.6353 14.6353 14.6565 14.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4154-0.2855 ( 20218 PWs) bands (ev): -66.1958 -66.1958 -66.1951 -66.1951 -45.8887 -45.8887 -45.8886 -45.8886 -45.8885 -45.8885 -45.8883 -45.8883 -45.5044 -45.5044 -45.5044 -45.5044 -38.3024 -38.3024 -38.3023 -38.3023 -37.3395 -37.3395 -37.3394 -37.3394 -37.3235 -37.3235 -37.3233 -37.3233 -18.8385 -18.8385 -18.8231 -18.8231 -18.5561 -18.5561 -18.5149 -18.5149 -18.5013 -18.5013 -18.4660 -18.4660 -18.4339 -18.4339 -18.3882 -18.3882 -18.3455 -18.3455 -18.2945 -18.2945 -18.2846 -18.2846 -18.2435 -18.2435 -17.8805 -17.8805 -17.8609 -17.8609 -17.8292 -17.8292 -17.8042 -17.8042 -17.7318 -17.7318 -17.7252 -17.7252 -17.7048 -17.7048 -17.6798 -17.6798 -17.6418 -17.6418 -17.6172 -17.6172 -17.6066 -17.6066 -17.5780 -17.5780 -17.4024 -17.4024 -17.3928 -17.3928 -17.2738 -17.2738 -17.2615 -17.2615 -17.2367 -17.2367 -17.2249 -17.2249 -1.3711 -1.3711 -1.3422 -1.3422 -1.1959 -1.1959 -1.1590 -1.1590 -1.0677 -1.0677 -1.0246 -1.0246 -0.9338 -0.9338 -0.7989 -0.7989 -0.7800 -0.7800 -0.7227 -0.7227 -0.6818 -0.6818 -0.5886 -0.5886 -0.5321 -0.5321 -0.4864 -0.4864 -0.4578 -0.4578 -0.3642 -0.3642 -0.3194 -0.3194 -0.1866 -0.1866 0.1952 0.1952 0.3237 0.3237 0.3969 0.3969 0.4639 0.4639 0.5283 0.5283 0.5458 0.5458 0.6185 0.6185 0.6382 0.6382 0.7044 0.7044 0.7526 0.7526 0.7936 0.7936 0.9027 0.9027 0.9906 0.9906 1.0427 1.0427 1.0684 1.0684 1.0887 1.0887 1.1348 1.1348 1.1627 1.1627 6.0341 6.0341 6.0521 6.0521 6.0641 6.0641 6.0759 6.0759 6.1154 6.1154 6.1217 6.1217 8.1093 8.1093 8.1360 8.1360 8.1790 8.1790 8.1932 8.1932 10.4683 10.4683 10.9892 10.9892 11.4795 11.4795 11.9238 11.9238 12.7392 12.7392 13.0177 13.0177 13.4689 13.4689 13.7101 13.7101 14.2499 14.2499 14.8388 14.8389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9501 0.9501 0.8361 0.8361 0.6779 0.6779 0.4694 0.4694 0.0462 0.0462 0.0296 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4154-0.0452 ( 20217 PWs) bands (ev): -66.1958 -66.1958 -66.1949 -66.1949 -45.8888 -45.8888 -45.8886 -45.8886 -45.8884 -45.8884 -45.8883 -45.8883 -45.5044 -45.5044 -45.5044 -45.5044 -38.3024 -38.3024 -38.3023 -38.3023 -37.3395 -37.3395 -37.3394 -37.3394 -37.3235 -37.3235 -37.3233 -37.3233 -18.8177 -18.8177 -18.8081 -18.8081 -18.5501 -18.5501 -18.5290 -18.5290 -18.4748 -18.4748 -18.4658 -18.4658 -18.4416 -18.4416 -18.4353 -18.4353 -18.3559 -18.3559 -18.3094 -18.3094 -18.2698 -18.2698 -18.2390 -18.2390 -17.8774 -17.8774 -17.8708 -17.8708 -17.8331 -17.8331 -17.8069 -17.8069 -17.7392 -17.7392 -17.7256 -17.7256 -17.6952 -17.6952 -17.6825 -17.6825 -17.6462 -17.6462 -17.6313 -17.6313 -17.6105 -17.6105 -17.5860 -17.5860 -17.3920 -17.3920 -17.3775 -17.3775 -17.2638 -17.2638 -17.2504 -17.2504 -17.2332 -17.2332 -17.2226 -17.2226 -1.3959 -1.3959 -1.3299 -1.3299 -1.2320 -1.2320 -1.1865 -1.1865 -1.1465 -1.1465 -1.0943 -1.0943 -0.8892 -0.8892 -0.8698 -0.8698 -0.7081 -0.7081 -0.6765 -0.6765 -0.6382 -0.6382 -0.5392 -0.5392 -0.4981 -0.4981 -0.4362 -0.4362 -0.4320 -0.4320 -0.3945 -0.3945 -0.3079 -0.3079 -0.2150 -0.2150 0.2569 0.2569 0.2863 0.2863 0.3852 0.3852 0.4458 0.4458 0.5106 0.5106 0.5706 0.5706 0.5899 0.5899 0.6351 0.6351 0.6990 0.6990 0.7992 0.7992 0.8380 0.8380 0.8958 0.8958 1.0144 1.0144 1.0358 1.0358 1.0608 1.0608 1.0758 1.0758 1.1176 1.1176 1.1268 1.1268 6.0355 6.0355 6.0429 6.0429 6.0656 6.0656 6.0782 6.0782 6.1167 6.1167 6.1289 6.1289 8.0773 8.0773 8.0968 8.0968 8.2035 8.2035 8.2225 8.2225 10.0264 10.0264 11.1177 11.1177 12.1287 12.1287 12.4357 12.4357 12.6805 12.6805 12.8453 12.8453 13.1701 13.1701 13.4456 13.4456 13.8489 13.8489 14.3817 14.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9452 0.9452 0.9089 0.9089 0.6533 0.6533 0.4265 0.4265 0.0423 0.0423 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4154-0.5257 ( 20193 PWs) bands (ev): -66.1952 -66.1952 -66.1947 -66.1947 -45.8887 -45.8887 -45.8886 -45.8886 -45.8884 -45.8884 -45.8883 -45.8883 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3022 -38.3022 -37.3395 -37.3395 -37.3393 -37.3393 -37.3234 -37.3234 -37.3233 -37.3233 -18.8308 -18.8308 -18.8183 -18.8183 -18.5491 -18.5491 -18.5148 -18.5148 -18.4966 -18.4966 -18.4724 -18.4724 -18.4409 -18.4409 -18.3924 -18.3924 -18.3395 -18.3395 -18.3187 -18.3187 -18.2784 -18.2784 -18.2433 -18.2433 -17.8782 -17.8782 -17.8598 -17.8598 -17.8418 -17.8418 -17.7959 -17.7959 -17.7365 -17.7365 -17.7198 -17.7198 -17.7042 -17.7042 -17.6840 -17.6840 -17.6519 -17.6519 -17.6209 -17.6209 -17.6009 -17.6009 -17.5822 -17.5822 -17.3962 -17.3962 -17.3861 -17.3861 -17.2687 -17.2687 -17.2584 -17.2584 -17.2367 -17.2367 -17.2240 -17.2240 -1.3894 -1.3894 -1.3369 -1.3369 -1.2278 -1.2278 -1.1533 -1.1533 -1.1014 -1.1014 -1.0332 -1.0332 -0.9286 -0.9286 -0.8377 -0.8377 -0.7629 -0.7629 -0.6967 -0.6967 -0.6424 -0.6424 -0.5850 -0.5850 -0.5315 -0.5315 -0.4673 -0.4673 -0.3873 -0.3873 -0.3579 -0.3579 -0.3387 -0.3387 -0.2186 -0.2186 0.2066 0.2066 0.2737 0.2737 0.4050 0.4050 0.4770 0.4770 0.5356 0.5356 0.5736 0.5736 0.6175 0.6175 0.6350 0.6350 0.6964 0.6964 0.7341 0.7341 0.8159 0.8159 0.8984 0.8984 1.0012 1.0012 1.0325 1.0325 1.0619 1.0619 1.0945 1.0945 1.1331 1.1331 1.1498 1.1498 6.0373 6.0373 6.0559 6.0559 6.0629 6.0629 6.0766 6.0766 6.1137 6.1137 6.1260 6.1260 8.1050 8.1050 8.1206 8.1206 8.1869 8.1869 8.2164 8.2164 10.1893 10.1893 11.2904 11.2904 11.3865 11.3865 12.2943 12.2943 12.5564 12.5564 13.2313 13.2313 13.3996 13.3996 13.5552 13.5552 13.9949 13.9949 14.3779 14.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9379 0.9379 0.7938 0.7938 0.6968 0.6968 0.4570 0.4570 0.0521 0.0521 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 20186 PWs) bands (ev): -66.1950 -66.1950 -66.1950 -66.1950 -45.8887 -45.8887 -45.8887 -45.8887 -45.8884 -45.8884 -45.8884 -45.8884 -45.5044 -45.5044 -45.5044 -45.5044 -38.3022 -38.3022 -38.3022 -38.3022 -37.3393 -37.3393 -37.3393 -37.3393 -37.3233 -37.3233 -37.3233 -37.3233 -18.8314 -18.8314 -18.8314 -18.8314 -18.5186 -18.5186 -18.5186 -18.5186 -18.4921 -18.4921 -18.4921 -18.4921 -18.4142 -18.4142 -18.4142 -18.4142 -18.3183 -18.3183 -18.3183 -18.3183 -18.2804 -18.2804 -18.2804 -18.2804 -17.8591 -17.8591 -17.8591 -17.8591 -17.8031 -17.8031 -17.8031 -17.8031 -17.7218 -17.7218 -17.7218 -17.7218 -17.6716 -17.6716 -17.6716 -17.6716 -17.6412 -17.6412 -17.6412 -17.6412 -17.6166 -17.6166 -17.6166 -17.6166 -17.4009 -17.4009 -17.4009 -17.4009 -17.2648 -17.2648 -17.2648 -17.2648 -17.2388 -17.2388 -17.2388 -17.2388 -1.3156 -1.3156 -1.3156 -1.3156 -1.1191 -1.1191 -1.1191 -1.1191 -1.0658 -1.0658 -1.0658 -1.0658 -0.8820 -0.8820 -0.8820 -0.8820 -0.8118 -0.8118 -0.8118 -0.8118 -0.6680 -0.6680 -0.6680 -0.6680 -0.4967 -0.4967 -0.4967 -0.4967 -0.3951 -0.3951 -0.3951 -0.3951 -0.2439 -0.2439 -0.2439 -0.2439 0.3286 0.3286 0.3286 0.3286 0.4314 0.4314 0.4314 0.4314 0.5446 0.5446 0.5446 0.5446 0.6276 0.6276 0.6276 0.6276 0.6790 0.6790 0.6790 0.6790 0.8373 0.8373 0.8373 0.8373 1.0199 1.0199 1.0199 1.0199 1.0663 1.0663 1.0663 1.0663 1.1316 1.1316 1.1316 1.1316 6.0551 6.0551 6.0551 6.0551 6.0735 6.0735 6.0735 6.0735 6.1265 6.1265 6.1265 6.1265 8.1406 8.1406 8.1406 8.1406 8.2015 8.2015 8.2015 8.2015 10.0725 10.0725 10.0725 10.0725 12.3323 12.3323 12.3323 12.3323 12.6510 12.6510 12.6510 12.6510 14.2026 14.2026 14.2026 14.2026 14.5492 14.5492 14.5492 14.5492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8032 0.8032 0.8032 0.8032 0.5126 0.5126 0.5126 0.5126 0.0210 0.0210 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2402 ( 20204 PWs) bands (ev): -66.1954 -66.1954 -66.1954 -66.1954 -45.8886 -45.8886 -45.8886 -45.8886 -45.8884 -45.8884 -45.8884 -45.8884 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3023 -38.3023 -37.3395 -37.3395 -37.3394 -37.3394 -37.3234 -37.3234 -37.3233 -37.3233 -18.8464 -18.8464 -18.8452 -18.8452 -18.5364 -18.5364 -18.5237 -18.5237 -18.4672 -18.4672 -18.4634 -18.4634 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6.0744 6.0744 6.0744 6.0744 6.1291 6.1291 6.1301 6.1301 8.1394 8.1394 8.1394 8.1394 8.2161 8.2161 8.2161 8.2161 10.3741 10.3741 10.3743 10.3743 11.2338 11.2338 11.2343 11.2343 13.9192 13.9192 13.9200 13.9200 14.3972 14.3972 14.3999 14.3999 14.5651 14.5652 14.5660 14.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9040 0.9040 0.8989 0.8989 0.4968 0.4968 0.4959 0.4959 0.0174 0.0174 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2077-0.1427 ( 20186 PWs) bands (ev): -66.1950 -66.1950 -66.1950 -66.1950 -45.8886 -45.8886 -45.8886 -45.8886 -45.8884 -45.8884 -45.8884 -45.8884 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3022 -38.3022 -37.3394 -37.3394 -37.3393 -37.3393 -37.3234 -37.3234 -37.3233 -37.3233 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1.0083 1.0083 1.0115 1.0115 1.0536 1.0536 1.0541 1.0541 1.1228 1.1228 1.1265 1.1265 6.0449 6.0449 6.0466 6.0466 6.0722 6.0722 6.0794 6.0794 6.1273 6.1273 6.1329 6.1329 8.0966 8.0966 8.0976 8.0976 8.2092 8.2092 8.2102 8.2102 10.4558 10.4558 10.4559 10.4559 11.8626 11.8626 11.8631 11.8631 13.2049 13.2049 13.2066 13.2066 13.4529 13.4529 13.4549 13.4549 14.2672 14.2672 14.2691 14.2691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8960 0.8960 0.8836 0.8836 0.5370 0.5370 0.4055 0.4055 0.0198 0.0198 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2077 0.0975 ( 20196 PWs) bands (ev): -66.1952 -66.1952 -66.1952 -66.1952 -45.8886 -45.8886 -45.8886 -45.8886 -45.8884 -45.8884 -45.8884 -45.8884 -45.5044 -45.5044 -45.5044 -45.5044 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-0.3971 -0.3971 -0.3069 -0.3069 -0.3054 -0.3054 0.2171 0.2171 0.2195 0.2195 0.4153 0.4153 0.4186 0.4186 0.5693 0.5693 0.5748 0.5748 0.6002 0.6002 0.6002 0.6002 0.7432 0.7432 0.7488 0.7488 0.8468 0.8468 0.8505 0.8505 0.9912 0.9912 1.0004 1.0004 1.0569 1.0569 1.0636 1.0636 1.1414 1.1414 1.1415 1.1415 6.0483 6.0483 6.0501 6.0501 6.0753 6.0753 6.0770 6.0770 6.1264 6.1264 6.1267 6.1267 8.1201 8.1201 8.1201 8.1201 8.2090 8.2090 8.2091 8.2091 10.8584 10.8584 10.8588 10.8588 11.0804 11.0804 11.0804 11.0804 13.4476 13.4476 13.4487 13.4487 13.7016 13.7016 13.7029 13.7029 14.6796 14.6796 14.6803 14.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8706 0.8706 0.8544 0.8544 0.4807 0.4807 0.4498 0.4498 0.0211 0.0211 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4154-0.2855 ( 20204 PWs) bands (ev): -66.1952 -66.1952 -66.1952 -66.1952 -45.8886 -45.8886 -45.8886 -45.8886 -45.8885 -45.8885 -45.8885 -45.8885 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3023 -38.3023 -37.3395 -37.3395 -37.3394 -37.3394 -37.3234 -37.3234 -37.3233 -37.3233 -18.8227 -18.8227 -18.8221 -18.8221 -18.5443 -18.5443 -18.5415 -18.5415 -18.4801 -18.4801 -18.4789 -18.4789 -18.3946 -18.3946 -18.3913 -18.3913 -18.3364 -18.3364 -18.3338 -18.3338 -18.2664 -18.2664 -18.2661 -18.2661 -17.8668 -17.8668 -17.8598 -17.8598 -17.8459 -17.8459 -17.8458 -17.8458 -17.7289 -17.7289 -17.7239 -17.7239 -17.7119 -17.7119 -17.7048 -17.7048 -17.6421 -17.6421 -17.6365 -17.6365 -17.5766 -17.5766 -17.5756 -17.5756 -17.3926 -17.3926 -17.3838 -17.3838 -17.2666 -17.2666 -17.2565 -17.2565 -17.2247 -17.2247 -17.2205 -17.2205 -1.3119 -1.3119 -1.3103 -1.3103 -1.2366 -1.2366 -1.2336 -1.2336 -1.0541 -1.0541 -1.0469 -1.0469 -0.9104 -0.9104 -0.9032 -0.9032 -0.7246 -0.7246 -0.7231 -0.7231 -0.5634 -0.5634 -0.5618 -0.5618 -0.4468 -0.4468 -0.4450 -0.4450 -0.3459 -0.3459 -0.3445 -0.3445 -0.2930 -0.2930 -0.2919 -0.2919 0.3197 0.3197 0.3267 0.3267 0.3828 0.3828 0.3884 0.3884 0.4784 0.4784 0.4996 0.4996 0.6141 0.6141 0.6212 0.6212 0.6668 0.6668 0.6686 0.6686 0.7961 0.7961 0.7968 0.7968 1.0125 1.0125 1.0205 1.0205 1.0553 1.0553 1.0612 1.0612 1.1358 1.1358 1.1365 1.1365 6.0436 6.0436 6.0509 6.0509 6.0678 6.0678 6.0828 6.0828 6.1231 6.1231 6.1308 6.1308 8.0687 8.0687 8.0691 8.0691 8.1969 8.1969 8.1973 8.1973 11.3880 11.3880 11.3882 11.3882 11.7881 11.7881 11.7882 11.7882 12.3432 12.3432 12.3439 12.3439 12.7832 12.7832 12.7837 12.7837 14.6761 14.6761 14.6766 14.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4154-0.0452 ( 20198 PWs) bands (ev): -66.1951 -66.1951 -66.1951 -66.1951 -45.8887 -45.8887 -45.8887 -45.8887 -45.8884 -45.8884 -45.8884 -45.8884 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3023 -38.3023 -37.3394 -37.3394 -37.3394 -37.3394 -37.3233 -37.3233 -37.3233 -37.3233 -18.8045 -18.8045 -18.8042 -18.8042 -18.5469 -18.5469 -18.5459 -18.5459 -18.4843 -18.4843 -18.4818 -18.4818 -18.3926 -18.3926 -18.3842 -18.3842 -18.3456 -18.3456 -18.3442 -18.3442 -18.2775 -18.2775 -18.2762 -18.2762 -17.8733 -17.8733 -17.8623 -17.8623 -17.8480 -17.8480 -17.8450 -17.8450 -17.7348 -17.7348 -17.7288 -17.7288 -17.7076 -17.7076 -17.6990 -17.6990 -17.6431 -17.6431 -17.6367 -17.6367 -17.5934 -17.5934 -17.5898 -17.5898 -17.3861 -17.3861 -17.3634 -17.3634 -17.2587 -17.2587 -17.2415 -17.2415 -17.2221 -17.2221 -17.2184 -17.2184 -1.3948 -1.3948 -1.3940 -1.3940 -1.2402 -1.2402 -1.2390 -1.2390 -1.1549 -1.1549 -1.1543 -1.1543 -0.7891 -0.7891 -0.7828 -0.7828 -0.5809 -0.5809 -0.5781 -0.5781 -0.4898 -0.4898 -0.4896 -0.4896 -0.4606 -0.4606 -0.4597 -0.4597 -0.3513 -0.3513 -0.3503 -0.3503 -0.2970 -0.2970 -0.2951 -0.2951 0.1673 0.1673 0.1774 0.1774 0.3045 0.3045 0.3099 0.3099 0.4600 0.4600 0.4621 0.4621 0.5471 0.5471 0.5499 0.5499 0.8024 0.8024 0.8073 0.8073 0.9393 0.9393 0.9434 0.9434 0.9964 0.9964 0.9991 0.9991 1.0398 1.0398 1.0405 1.0405 1.1023 1.1023 1.1057 1.1057 6.0299 6.0299 6.0384 6.0384 6.0649 6.0649 6.0888 6.0888 6.1283 6.1283 6.1438 6.1438 8.0279 8.0279 8.0286 8.0286 8.2263 8.2263 8.2267 8.2267 11.0214 11.0214 11.0215 11.0215 12.0598 12.0598 12.0602 12.0602 12.7391 12.7391 12.7402 12.7402 13.1883 13.1883 13.1899 13.1899 13.6333 13.6333 13.6335 13.6335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.2555 0.0184 0.0184 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4154-0.5257 ( 20186 PWs) bands (ev): -66.1949 -66.1949 -66.1949 -66.1949 -45.8886 -45.8886 -45.8886 -45.8886 -45.8884 -45.8884 -45.8884 -45.8884 -45.5044 -45.5044 -45.5044 -45.5044 -38.3023 -38.3023 -38.3023 -38.3023 -37.3394 -37.3394 -37.3394 -37.3394 -37.3233 -37.3233 -37.3233 -37.3233 -18.8162 -18.8162 -18.8158 -18.8158 -18.5449 -18.5449 -18.5414 -18.5414 -18.4797 -18.4797 -18.4774 -18.4774 -18.3947 -18.3947 -18.3900 -18.3900 -18.3359 -18.3359 -18.3335 -18.3335 -18.2782 -18.2782 -18.2770 -18.2770 -17.8678 -17.8678 -17.8629 -17.8629 -17.8462 -17.8462 -17.8425 -17.8425 -17.7297 -17.7297 -17.7250 -17.7250 -17.7111 -17.7111 -17.7064 -17.7064 -17.6458 -17.6458 -17.6350 -17.6350 -17.5814 -17.5814 -17.5799 -17.5799 -17.3901 -17.3901 -17.3736 -17.3736 -17.2609 -17.2609 -17.2539 -17.2539 -17.2227 -17.2227 -17.2211 -17.2211 -1.3612 -1.3612 -1.3603 -1.3603 -1.2096 -1.2096 -1.2073 -1.2073 -1.1242 -1.1242 -1.1186 -1.1186 -0.8554 -0.8554 -0.8467 -0.8467 -0.6503 -0.6503 -0.6462 -0.6462 -0.5340 -0.5340 -0.5334 -0.5334 -0.4462 -0.4462 -0.4441 -0.4441 -0.3715 -0.3715 -0.3709 -0.3709 -0.3006 -0.3006 -0.2975 -0.2975 0.2663 0.2663 0.2665 0.2665 0.3977 0.3977 0.4138 0.4138 0.4532 0.4532 0.4636 0.4636 0.5462 0.5462 0.5539 0.5539 0.7560 0.7560 0.7614 0.7614 0.8123 0.8123 0.8186 0.8186 1.0184 1.0184 1.0202 1.0202 1.0570 1.0570 1.0615 1.0615 1.1251 1.1251 1.1279 1.1279 6.0408 6.0408 6.0525 6.0525 6.0622 6.0622 6.0869 6.0869 6.1221 6.1221 6.1351 6.1351 8.0548 8.0548 8.0554 8.0554 8.2149 8.2149 8.2152 8.2152 11.1431 11.1431 11.1433 11.1433 12.1127 12.1127 12.1127 12.1127 12.2736 12.2736 12.2737 12.2737 13.0230 13.0230 13.0235 13.0235 14.1360 14.1360 14.1368 14.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9212 0.9212 0.8314 0.8314 0.7076 0.7076 0.2827 0.2827 0.0288 0.0288 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0742 ev ! total energy = -1512.90448388 Ry Harris-Foulkes estimate = -1512.90448388 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -945.88831012 Ry hartree contribution = 545.26469567 Ry xc contribution = -244.39869962 Ry ewald contribution = -867.87772281 Ry smearing contrib. (-TS) = -0.00444701 Ry convergence has been achieved in 18 iterations Writing output data file Na3CrF6.save init_run : 8.86s CPU 9.28s WALL ( 1 calls) electrons : 481.80s CPU 486.55s WALL ( 1 calls) Called by init_run: wfcinit : 8.56s CPU 8.92s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 411.57s CPU 415.54s WALL ( 18 calls) sum_band : 69.14s CPU 69.80s WALL ( 18 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.13s CPU 0.14s WALL ( 19 calls) newd : 0.64s CPU 0.66s WALL ( 19 calls) mix_rho : 0.15s CPU 0.16s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.73s WALL ( 888 calls) cegterg : 399.52s CPU 403.25s WALL ( 432 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.39s WALL ( 432 calls) addusdens : 0.22s CPU 0.22s WALL ( 18 calls) Called by *egterg: h_psi : 277.56s CPU 280.92s WALL ( 1342 calls) s_psi : 19.09s CPU 19.08s WALL ( 1342 calls) g_psi : 0.32s CPU 0.36s WALL ( 886 calls) cdiaghg : 61.11s CPU 61.43s WALL ( 1318 calls) cegterg:over : 17.56s CPU 17.52s WALL ( 886 calls) cegterg:upda : 11.01s CPU 10.97s WALL ( 886 calls) cegterg:last : 6.98s CPU 6.94s WALL ( 432 calls) cdiaghg:chol : 2.67s CPU 2.83s WALL ( 1318 calls) cdiaghg:inve : 2.28s CPU 2.23s WALL ( 1318 calls) cdiaghg:para : 4.77s CPU 4.92s WALL ( 2636 calls) Called by h_psi: h_psi:vloc : 239.68s CPU 242.98s WALL ( 1342 calls) h_psi:vnl : 36.88s CPU 36.90s WALL ( 1342 calls) add_vuspsi : 16.53s CPU 16.60s WALL ( 1342 calls) General routines calbec : 29.04s CPU 28.92s WALL ( 1774 calls) fft : 0.34s CPU 0.38s WALL ( 573 calls) ffts : 0.11s CPU 0.10s WALL ( 148 calls) fftw : 286.12s CPU 289.85s WALL ( 925228 calls) interpolate : 0.21s CPU 0.20s WALL ( 148 calls) Parallel routines fft_scatter : 155.60s CPU 158.08s WALL ( 925949 calls) PWSCF : 8m28.16s CPU 8m37.64s WALL This run was terminated on: 12:22:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=