Program PWSCF v.5.1.1 starts on 29Nov2015 at 2:20:51 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 52 16 2993 1309 226 Max 91 53 17 2997 1334 228 Sum 4355 2517 779 143753 63463 10877 bravais-lattice index = 14 lattice parameter (alat) = 17.5440 a.u. unit-cell volume = 1458.3901 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.544035 celldm(2)= 0.880566 celldm(3)= 0.628604 celldm(4)= 0.154049 celldm(5)= 0.492954 celldm(6)= 0.783731 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.690127 0.546920 0.000000 ) a(3) = ( 0.309873 -0.235101 0.493811 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.261842 -1.228269 ) b(2) = ( 0.000000 1.828419 0.870500 ) b(3) = ( 0.000000 0.000000 2.025065 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.4050130), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.8100260), wk = 0.0160000 k( 4) = ( 0.0000000 0.3656839 0.1741000), wk = 0.0160000 k( 5) = ( 0.0000000 0.3656839 0.5791130), wk = 0.0160000 k( 6) = ( 0.0000000 0.3656839 0.9841260), wk = 0.0160000 k( 7) = ( 0.0000000 0.3656839 -0.6359260), wk = 0.0160000 k( 8) = ( 0.0000000 0.3656839 -0.2309130), wk = 0.0160000 k( 9) = ( 0.0000000 0.7313678 0.3482001), wk = 0.0160000 k( 10) = ( 0.0000000 0.7313678 0.7532130), wk = 0.0160000 k( 11) = ( 0.0000000 0.7313678 1.1582260), wk = 0.0160000 k( 12) = ( 0.0000000 0.7313678 -0.4618259), wk = 0.0160000 k( 13) = ( 0.0000000 0.7313678 -0.0568129), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2523683 -0.2456537), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2523683 0.1593593), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2523683 0.5643723), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2523683 -1.0556797), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2523683 -0.6506667), wk = 0.0160000 k( 19) = ( 0.2000000 0.1133156 -0.0715537), wk = 0.0160000 k( 20) = ( 0.2000000 0.1133156 0.3334593), wk = 0.0160000 k( 21) = ( 0.2000000 0.1133156 0.7384723), wk = 0.0160000 k( 22) = ( 0.2000000 0.1133156 -0.8815797), wk = 0.0160000 k( 23) = ( 0.2000000 0.1133156 -0.4765667), wk = 0.0160000 k( 24) = ( 0.2000000 0.4789994 0.1025463), wk = 0.0160000 k( 25) = ( 0.2000000 0.4789994 0.5075593), wk = 0.0160000 k( 26) = ( 0.2000000 0.4789994 0.9125723), wk = 0.0160000 k( 27) = ( 0.2000000 0.4789994 -0.7074796), wk = 0.0160000 k( 28) = ( 0.2000000 0.4789994 -0.3024666), wk = 0.0160000 k( 29) = ( 0.2000000 -0.9837361 -0.5938538), wk = 0.0160000 k( 30) = ( 0.2000000 -0.9837361 -0.1888408), wk = 0.0160000 k( 31) = ( 0.2000000 -0.9837361 0.2161722), wk = 0.0160000 k( 32) = ( 0.2000000 -0.9837361 -1.4038797), wk = 0.0160000 k( 33) = ( 0.2000000 -0.9837361 -0.9988668), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6180522 -0.4197537), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6180522 -0.0147407), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6180522 0.3902722), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6180522 -1.2297797), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6180522 -0.8247667), wk = 0.0160000 k( 39) = ( 0.4000000 -0.5047367 -0.4913074), wk = 0.0160000 k( 40) = ( 0.4000000 -0.5047367 -0.0862944), wk = 0.0160000 k( 41) = ( 0.4000000 -0.5047367 0.3187186), wk = 0.0160000 k( 42) = ( 0.4000000 -0.5047367 -1.3013334), wk = 0.0160000 k( 43) = ( 0.4000000 -0.5047367 -0.8963204), wk = 0.0160000 k( 44) = ( 0.4000000 -0.1390528 -0.3172074), wk = 0.0160000 k( 45) = ( 0.4000000 -0.1390528 0.0878056), wk = 0.0160000 k( 46) = ( 0.4000000 -0.1390528 0.4928186), wk = 0.0160000 k( 47) = ( 0.4000000 -0.1390528 -1.1272334), wk = 0.0160000 k( 48) = ( 0.4000000 -0.1390528 -0.7222204), wk = 0.0160000 k( 49) = ( 0.4000000 0.2266311 -0.1431074), wk = 0.0160000 k( 50) = ( 0.4000000 0.2266311 0.2619056), wk = 0.0160000 k( 51) = ( 0.4000000 0.2266311 0.6669186), wk = 0.0160000 k( 52) = ( 0.4000000 0.2266311 -0.9531333), wk = 0.0160000 k( 53) = ( 0.4000000 0.2266311 -0.5481204), wk = 0.0160000 k( 54) = ( 0.4000000 -1.2361044 -0.8395075), wk = 0.0160000 k( 55) = ( 0.4000000 -1.2361044 -0.4344945), wk = 0.0160000 k( 56) = ( 0.4000000 -1.2361044 -0.0294815), wk = 0.0160000 k( 57) = ( 0.4000000 -1.2361044 -1.6495335), wk = 0.0160000 k( 58) = ( 0.4000000 -1.2361044 -1.2445205), wk = 0.0160000 k( 59) = ( 0.4000000 -0.8704205 -0.6654074), wk = 0.0160000 k( 60) = ( 0.4000000 -0.8704205 -0.2603945), wk = 0.0160000 k( 61) = ( 0.4000000 -0.8704205 0.1446185), wk = 0.0160000 k( 62) = ( 0.4000000 -0.8704205 -1.4754334), wk = 0.0160000 k( 63) = ( 0.4000000 -0.8704205 -1.0704204), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 143753 G-vectors FFT dimensions: ( 108, 90, 64) Smooth grid: 63463 G-vectors FFT dimensions: ( 80, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 348, 76) NL pseudopotentials 0.69 Mb ( 174, 260) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.02 Mb ( 2994) G-vector shells 0.02 Mb ( 2816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 348, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.60 Mb ( 260, 2, 76) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99990, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 54.2 secs per-process dynamical memory: 89.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 134.9 secs total energy = -309.52587047 Ry Harris-Foulkes estimate = -310.32114581 Ry estimated scf accuracy < 1.87095495 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.0 total cpu time spent up to now is 184.9 secs total energy = -309.67879236 Ry Harris-Foulkes estimate = -309.74560194 Ry estimated scf accuracy < 0.16568267 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 4.0 total cpu time spent up to now is 274.1 secs total energy = -309.79012338 Ry Harris-Foulkes estimate = -309.88380768 Ry estimated scf accuracy < 0.21397144 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 3.3 total cpu time spent up to now is 329.5 secs total energy = -309.82401988 Ry Harris-Foulkes estimate = -309.82943812 Ry estimated scf accuracy < 0.02206711 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 3.4 total cpu time spent up to now is 398.3 secs total energy = -309.83339583 Ry Harris-Foulkes estimate = -309.83375482 Ry estimated scf accuracy < 0.00179778 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 4.1 total cpu time spent up to now is 452.7 secs total energy = -309.83320244 Ry Harris-Foulkes estimate = -309.83352041 Ry estimated scf accuracy < 0.00063913 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-07, avg # of iterations = 3.6 total cpu time spent up to now is 526.7 secs total energy = -309.83344537 Ry Harris-Foulkes estimate = -309.83359733 Ry estimated scf accuracy < 0.00059158 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 570.2 secs total energy = -309.83339658 Ry Harris-Foulkes estimate = -309.83347943 Ry estimated scf accuracy < 0.00021605 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 630.8 secs total energy = -309.83346364 Ry Harris-Foulkes estimate = -309.83346662 Ry estimated scf accuracy < 0.00000728 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 699.5 secs total energy = -309.83346597 Ry Harris-Foulkes estimate = -309.83346639 Ry estimated scf accuracy < 0.00000138 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 758.9 secs total energy = -309.83346603 Ry Harris-Foulkes estimate = -309.83346630 Ry estimated scf accuracy < 0.00000056 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.76E-10, avg # of iterations = 3.5 total cpu time spent up to now is 822.0 secs total energy = -309.83346620 Ry Harris-Foulkes estimate = -309.83346623 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.4 total cpu time spent up to now is 867.3 secs total energy = -309.83346620 Ry Harris-Foulkes estimate = -309.83346621 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-11, avg # of iterations = 3.2 total cpu time spent up to now is 936.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7901 PWs) bands (ev): -21.9528 -21.9528 -21.9178 -21.9178 -19.0724 -19.0724 -19.0321 -19.0321 -15.1448 -15.1448 -15.1394 -15.1394 -14.2321 -14.2321 -14.1986 -14.1986 -8.9086 -8.9086 -8.3817 -8.3817 -6.2009 -6.2009 -6.1970 -6.1970 -5.4440 -5.4440 -5.1572 -5.1572 -4.6777 -4.6777 -4.6335 -4.6335 -2.5405 -2.5405 -2.4285 -2.4285 -2.2792 -2.2792 -2.1400 -2.1400 -2.0091 -2.0091 -1.8430 -1.8430 -1.7130 -1.7130 -1.3045 -1.3045 -1.1720 -1.1720 -1.1367 -1.1367 -0.7598 -0.7598 -0.6684 -0.6684 -0.3048 -0.3048 -0.2982 -0.2982 -0.2162 -0.2162 -0.1200 -0.1200 4.1125 4.1125 4.7550 4.7550 5.9250 5.9250 6.5003 6.5003 6.7943 6.7943 7.7752 7.7759 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 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 0.4050 ( 7903 PWs) bands (ev): -21.9476 -21.9476 -21.9196 -21.9196 -19.0693 -19.0692 -19.0351 -19.0351 -15.1628 -15.1627 -15.1337 -15.1336 -14.2410 -14.2409 -14.2131 -14.2131 -8.7741 -8.7736 -8.4365 -8.4361 -6.2013 -6.1988 -6.1829 -6.1815 -5.4006 -5.3999 -5.2373 -5.2346 -4.6656 -4.6627 -4.6487 -4.6462 -2.5322 -2.5298 -2.3768 -2.3740 -2.2143 -2.2115 -2.1180 -2.1157 -2.0132 -2.0110 -1.8189 -1.8046 -1.7813 -1.7611 -1.5417 -1.5315 -1.2736 -1.2676 -1.1991 -1.1839 -0.6627 -0.6576 -0.5673 -0.5574 -0.3582 -0.3458 -0.3120 -0.3088 -0.2177 -0.2049 -0.1514 -0.1405 4.3005 4.3032 4.5944 4.5988 6.1079 6.1114 6.4565 6.4578 7.0344 7.0356 7.6135 7.6165 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 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 0.8100 ( 7944 PWs) bands (ev): -21.9380 -21.9380 -21.9237 -21.9236 -19.0629 -19.0628 -19.0413 -19.0412 -15.1921 -15.1920 -15.1245 -15.1244 -14.2526 -14.2525 -14.2372 -14.2371 -8.5817 -8.5814 -8.4821 -8.4817 -6.1934 -6.1911 -6.1555 -6.1547 -5.4046 -5.4013 -5.2948 -5.2929 -4.7057 -4.7042 -4.6171 -4.6160 -2.4727 -2.4648 -2.3240 -2.3139 -2.2157 -2.2087 -2.1507 -2.1406 -2.0057 -2.0014 -1.9129 -1.9030 -1.8004 -1.7938 -1.6411 -1.6379 -1.4436 -1.4316 -1.2921 -1.2832 -0.5791 -0.5741 -0.4595 -0.4511 -0.3331 -0.3300 -0.2872 -0.2776 -0.2291 -0.2167 -0.1588 -0.1470 4.3014 4.3050 4.5519 4.5530 6.3597 6.3628 6.4919 6.4964 7.3920 7.3925 7.5577 7.5581 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 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 0.3657 0.1741 ( 7903 PWs) bands (ev): -21.9476 -21.9476 -21.9196 -21.9196 -19.0693 -19.0692 -19.0351 -19.0351 -15.1628 -15.1627 -15.1337 -15.1336 -14.2410 -14.2409 -14.2131 -14.2131 -8.7741 -8.7736 -8.4365 -8.4361 -6.2013 -6.1988 -6.1829 -6.1815 -5.4006 -5.3999 -5.2373 -5.2346 -4.6656 -4.6627 -4.6487 -4.6462 -2.5322 -2.5298 -2.3768 -2.3740 -2.2143 -2.2115 -2.1180 -2.1157 -2.0132 -2.0110 -1.8189 -1.8046 -1.7813 -1.7611 -1.5417 -1.5315 -1.2736 -1.2676 -1.1991 -1.1839 -0.6627 -0.6576 -0.5673 -0.5574 -0.3582 -0.3458 -0.3120 -0.3088 -0.2177 -0.2049 -0.1514 -0.1405 4.3005 4.3032 4.5944 4.5988 6.1079 6.1114 6.4565 6.4578 7.0344 7.0356 7.6135 7.6165 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 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 0.3657 0.5791 ( 7935 PWs) bands (ev): -21.9419 -21.9419 -21.9207 -21.9207 -19.0674 -19.0674 -19.0365 -19.0365 -15.1996 -15.1996 -15.1162 -15.1162 -14.2500 -14.2500 -14.2260 -14.2260 -8.5531 -8.5531 -8.5476 -8.5476 -6.2283 -6.2283 -6.1716 -6.1716 -5.3648 -5.3648 -5.3213 -5.3213 -4.7226 -4.7226 -4.5940 -4.5940 -2.4904 -2.4904 -2.2642 -2.2642 -2.1511 -2.1511 -2.0159 -2.0159 -1.9906 -1.9906 -1.9203 -1.9203 -1.8001 -1.8001 -1.7607 -1.7607 -1.4078 -1.4078 -1.2823 -1.2823 -0.5419 -0.5419 -0.4271 -0.4271 -0.3604 -0.3604 -0.3256 -0.3256 -0.2353 -0.2353 -0.1650 -0.1650 4.3391 4.3391 4.5726 4.5726 6.3322 6.3322 6.3859 6.3859 7.4466 7.4466 7.5710 7.5710 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 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 0.3657 0.9841 ( 7944 PWs) bands (ev): -21.9349 -21.9349 -21.9250 -21.9250 -19.0620 -19.0620 -19.0424 -19.0424 -15.2074 -15.2073 -15.1060 -15.1058 -14.2656 -14.2655 -14.2518 -14.2516 -8.6230 -8.6228 -8.3550 -8.3547 -6.1826 -6.1800 -6.1053 -6.1035 -5.4986 -5.4953 -5.2727 -5.2706 -4.7407 -4.7390 -4.5740 -4.5728 -2.4155 -2.4092 -2.3519 -2.3407 -2.2110 -2.2058 -2.1575 -2.1509 -2.0106 -2.0085 -1.9581 -1.9541 -1.7453 -1.7381 -1.6968 -1.6905 -1.5159 -1.5031 -1.3934 -1.3829 -0.4980 -0.4915 -0.4104 -0.4018 -0.3470 -0.3393 -0.3216 -0.3069 -0.2852 -0.2807 -0.1490 -0.1415 4.1646 4.1676 4.7011 4.7019 6.4068 6.4085 6.6471 6.6501 7.3044 7.3050 7.5796 7.5797 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 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 0.3657-0.6359 ( 7920 PWs) bands (ev): -21.9370 -21.9369 -21.9260 -21.9260 -19.0600 -19.0599 -19.0451 -19.0450 -15.1730 -15.1728 -15.1195 -15.1191 -14.2669 -14.2667 -14.2552 -14.2550 -8.6332 -8.6328 -8.4018 -8.4013 -6.1346 -6.1294 -6.0707 -6.0690 -5.4453 -5.4398 -5.3082 -5.3060 -4.6999 -4.6977 -4.6069 -4.6052 -2.4554 -2.4445 -2.3696 -2.3593 -2.2893 -2.2681 -2.1590 -2.1483 -2.0787 -2.0709 -1.9556 -1.9438 -1.7304 -1.7230 -1.5913 -1.5856 -1.4570 -1.4411 -1.3733 -1.3442 -0.5475 -0.5366 -0.4837 -0.4670 -0.4076 -0.4019 -0.3224 -0.2987 -0.2528 -0.2443 -0.1818 -0.1677 4.2781 4.2843 4.6291 4.6314 6.4192 6.4207 6.6416 6.6445 7.1103 7.1122 7.3808 7.3822 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 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 0.3657-0.2309 ( 7927 PWs) bands (ev): -21.9452 -21.9451 -21.9223 -21.9222 -19.0657 -19.0656 -19.0393 -19.0393 -15.1421 -15.1420 -15.1391 -15.1388 -14.2533 -14.2532 -14.2307 -14.2305 -8.7623 -8.7613 -8.4078 -8.4069 -6.1377 -6.1348 -6.1237 -6.1214 -5.4413 -5.4395 -5.2539 -5.2478 -4.6694 -4.6667 -4.6342 -4.6309 -2.5200 -2.5149 -2.3670 -2.3615 -2.3270 -2.3242 -2.1522 -2.1466 -2.0515 -2.0418 -1.8108 -1.7891 -1.7538 -1.7261 -1.4917 -1.4610 -1.3610 -1.3212 -1.2657 -1.2425 -0.6296 -0.6277 -0.5564 -0.5527 -0.4325 -0.4243 -0.2982 -0.2968 -0.2532 -0.2497 -0.1542 -0.1508 4.2849 4.2887 4.6034 4.6131 6.2581 6.2656 6.5060 6.5122 6.9622 6.9676 7.3885 7.3907 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 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 0.7314 0.3482 ( 7944 PWs) bands (ev): -21.9380 -21.9380 -21.9237 -21.9236 -19.0629 -19.0628 -19.0413 -19.0412 -15.1921 -15.1920 -15.1245 -15.1244 -14.2526 -14.2525 -14.2372 -14.2371 -8.5817 -8.5814 -8.4821 -8.4817 -6.1934 -6.1911 -6.1555 -6.1547 -5.4046 -5.4013 -5.2948 -5.2929 -4.7057 -4.7042 -4.6171 -4.6160 -2.4727 -2.4648 -2.3240 -2.3139 -2.2157 -2.2087 -2.1507 -2.1406 -2.0057 -2.0014 -1.9129 -1.9030 -1.8004 -1.7938 -1.6411 -1.6379 -1.4436 -1.4316 -1.2921 -1.2832 -0.5790 -0.5741 -0.4595 -0.4511 -0.3331 -0.3300 -0.2872 -0.2776 -0.2291 -0.2167 -0.1588 -0.1470 4.3014 4.3050 4.5519 4.5530 6.3597 6.3628 6.4919 6.4964 7.3920 7.3925 7.5577 7.5581 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 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 0.7314 0.7532 ( 7944 PWs) bands (ev): -21.9349 -21.9349 -21.9250 -21.9250 -19.0620 -19.0620 -19.0424 -19.0424 -15.2074 -15.2073 -15.1060 -15.1058 -14.2656 -14.2655 -14.2518 -14.2516 -8.6230 -8.6228 -8.3550 -8.3547 -6.1826 -6.1800 -6.1053 -6.1035 -5.4986 -5.4953 -5.2727 -5.2706 -4.7407 -4.7390 -4.5740 -4.5728 -2.4155 -2.4092 -2.3519 -2.3407 -2.2110 -2.2058 -2.1575 -2.1509 -2.0106 -2.0085 -1.9581 -1.9541 -1.7453 -1.7381 -1.6968 -1.6905 -1.5159 -1.5031 -1.3934 -1.3829 -0.4980 -0.4915 -0.4104 -0.4018 -0.3470 -0.3393 -0.3216 -0.3069 -0.2852 -0.2807 -0.1490 -0.1415 4.1646 4.1676 4.7011 4.7019 6.4068 6.4085 6.6471 6.6501 7.3044 7.3050 7.5796 7.5797 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 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 0.7314 1.1582 ( 7959 PWs) bands (ev): -21.9320 -21.9320 -21.9283 -21.9283 -19.0582 -19.0582 -19.0473 -19.0473 -15.1846 -15.1846 -15.1038 -15.1038 -14.2857 -14.2857 -14.2785 -14.2785 -8.6026 -8.6026 -8.3095 -8.3095 -6.0806 -6.0806 -6.0093 -6.0093 -5.5341 -5.5341 -5.3001 -5.3001 -4.7140 -4.7140 -4.5838 -4.5838 -2.4755 -2.4755 -2.2605 -2.2605 -2.2370 -2.2370 -2.2246 -2.2246 -2.1286 -2.1286 -2.0283 -2.0283 -1.6911 -1.6911 -1.6734 -1.6734 -1.5507 -1.5507 -1.4800 -1.4800 -0.4603 -0.4603 -0.4222 -0.4222 -0.3645 -0.3645 -0.3492 -0.3492 -0.3132 -0.3132 -0.1842 -0.1842 4.2312 4.2312 4.7264 4.7264 6.5611 6.5611 6.8126 6.8126 7.0745 7.0745 7.3139 7.3139 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 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 0.7314-0.4618 ( 7962 PWs) bands (ev): -21.9327 -21.9327 -21.9294 -21.9294 -19.0549 -19.0548 -19.0510 -19.0510 -15.1381 -15.1380 -15.1378 -15.1376 -14.2853 -14.2852 -14.2819 -14.2817 -8.5070 -8.5062 -8.4524 -8.4519 -6.0208 -6.0186 -6.0137 -6.0120 -5.4219 -5.4204 -5.3932 -5.3894 -4.6511 -4.6495 -4.6448 -4.6429 -2.4343 -2.4213 -2.3711 -2.3671 -2.3268 -2.3163 -2.2067 -2.1961 -2.0675 -2.0642 -2.0254 -2.0226 -1.7060 -1.7012 -1.6729 -1.6548 -1.4975 -1.4916 -1.4746 -1.4604 -0.5136 -0.4998 -0.4876 -0.4806 -0.3967 -0.3778 -0.3215 -0.3109 -0.2848 -0.2620 -0.2561 -0.2258 4.4868 4.4891 4.5187 4.5233 6.6707 6.6743 6.6872 6.6916 7.0547 7.0586 7.1191 7.1202 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 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 0.7314-0.0568 ( 7920 PWs) bands (ev): -21.9370 -21.9369 -21.9260 -21.9260 -19.0600 -19.0599 -19.0451 -19.0450 -15.1730 -15.1728 -15.1195 -15.1191 -14.2669 -14.2667 -14.2552 -14.2550 -8.6332 -8.6328 -8.4018 -8.4013 -6.1346 -6.1294 -6.0707 -6.0690 -5.4453 -5.4398 -5.3082 -5.3060 -4.6999 -4.6977 -4.6069 -4.6052 -2.4554 -2.4445 -2.3696 -2.3593 -2.2893 -2.2681 -2.1590 -2.1483 -2.0787 -2.0709 -1.9556 -1.9438 -1.7304 -1.7230 -1.5913 -1.5856 -1.4570 -1.4411 -1.3733 -1.3442 -0.5475 -0.5366 -0.4837 -0.4670 -0.4076 -0.4019 -0.3224 -0.2987 -0.2528 -0.2443 -0.1818 -0.1677 4.2781 4.2843 4.6291 4.6314 6.4192 6.4207 6.6416 6.6445 7.1103 7.1122 7.3808 7.3822 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 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 = 0.2000-0.2524-0.2457 ( 7903 PWs) bands (ev): -21.9476 -21.9476 -21.9196 -21.9196 -19.0693 -19.0692 -19.0351 -19.0351 -15.1628 -15.1627 -15.1337 -15.1336 -14.2410 -14.2409 -14.2131 -14.2131 -8.7741 -8.7736 -8.4365 -8.4361 -6.2013 -6.1988 -6.1829 -6.1815 -5.4006 -5.3999 -5.2373 -5.2346 -4.6656 -4.6627 -4.6487 -4.6462 -2.5322 -2.5298 -2.3768 -2.3740 -2.2143 -2.2115 -2.1180 -2.1157 -2.0132 -2.0110 -1.8189 -1.8046 -1.7813 -1.7611 -1.5417 -1.5315 -1.2736 -1.2676 -1.1991 -1.1839 -0.6627 -0.6576 -0.5673 -0.5574 -0.3582 -0.3458 -0.3120 -0.3088 -0.2177 -0.2049 -0.1514 -0.1405 4.3005 4.3032 4.5944 4.5988 6.1079 6.1114 6.4565 6.4578 7.0344 7.0356 7.6135 7.6165 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 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 = 0.2000-0.2524 0.1594 ( 7919 PWs) bands (ev): -21.9478 -21.9478 -21.9195 -21.9195 -19.0687 -19.0687 -19.0362 -19.0362 -15.1425 -15.1424 -15.1387 -15.1385 -14.2559 -14.2558 -14.2280 -14.2277 -8.7998 -8.7990 -8.3601 -8.3600 -6.1362 -6.1348 -6.1303 -6.1301 -5.4632 -5.4632 -5.2321 -5.2252 -4.6729 -4.6712 -4.6276 -4.6238 -2.5481 -2.5454 -2.4417 -2.4398 -2.3391 -2.3376 -2.1257 -2.1197 -1.9834 -1.9832 -1.8436 -1.8398 -1.6954 -1.6892 -1.5038 -1.4599 -1.3302 -1.2825 -1.2658 -1.2655 -0.6376 -0.6315 -0.5500 -0.5466 -0.3816 -0.3655 -0.3595 -0.3541 -0.2227 -0.2198 -0.1533 -0.1513 4.2349 4.2379 4.6264 4.6370 6.2310 6.2398 6.5108 6.5191 6.9352 6.9420 7.4072 7.4100 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 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 = 0.2000-0.2524 0.5644 ( 7946 PWs) bands (ev): -21.9401 -21.9401 -21.9228 -21.9228 -19.0631 -19.0631 -19.0418 -19.0418 -15.1597 -15.1595 -15.1331 -15.1328 -14.2695 -14.2694 -14.2526 -14.2524 -8.6319 -8.6311 -8.4006 -8.4005 -6.1203 -6.1164 -6.0950 -6.0925 -5.4203 -5.4178 -5.3271 -5.3226 -4.6709 -4.6681 -4.6316 -4.6287 -2.5181 -2.5112 -2.4209 -2.4154 -2.2882 -2.2784 -2.1431 -2.1397 -1.9804 -1.9748 -1.8432 -1.8263 -1.7884 -1.7613 -1.6561 -1.6409 -1.4508 -1.4318 -1.3728 -1.3469 -0.5561 -0.5451 -0.4701 -0.4534 -0.3946 -0.3841 -0.3370 -0.3178 -0.2384 -0.2239 -0.1948 -0.1794 4.3685 4.3723 4.5472 4.5528 6.4373 6.4421 6.5719 6.5753 7.1165 7.1192 7.4101 7.4110 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 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 = 0.2000-0.2524-1.0557 ( 7941 PWs) bands (ev): -21.9340 -21.9340 -21.9260 -21.9260 -19.0593 -19.0593 -19.0451 -19.0450 -15.1908 -15.1905 -15.1247 -15.1244 -14.2625 -14.2623 -14.2528 -14.2526 -8.5765 -8.5760 -8.4114 -8.4108 -6.1729 -6.1705 -6.1255 -6.1224 -5.4393 -5.4343 -5.2900 -5.2856 -4.7196 -4.7152 -4.6109 -4.6075 -2.4499 -2.4432 -2.3751 -2.3617 -2.2578 -2.2529 -2.2151 -2.2058 -1.9488 -1.9425 -1.8742 -1.8679 -1.7904 -1.7678 -1.6455 -1.6336 -1.5251 -1.5153 -1.3860 -1.3763 -0.5134 -0.5091 -0.4394 -0.4179 -0.3360 -0.3180 -0.3079 -0.2847 -0.2645 -0.2546 -0.1803 -0.1741 4.2679 4.2699 4.6044 4.6051 6.4354 6.4374 6.5849 6.5875 7.3574 7.3581 7.5271 7.5273 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 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 = 0.2000-0.2524-0.6507 ( 7950 PWs) bands (ev): -21.9399 -21.9399 -21.9228 -21.9228 -19.0645 -19.0645 -19.0395 -19.0394 -15.1923 -15.1922 -15.1249 -15.1247 -14.2469 -14.2468 -14.2276 -14.2275 -8.5552 -8.5551 -8.5507 -8.5506 -6.2210 -6.2210 -6.1738 -6.1726 -5.3548 -5.3525 -5.3133 -5.3116 -4.7200 -4.7184 -4.6124 -4.6115 -2.4841 -2.4778 -2.2802 -2.2792 -2.1740 -2.1722 -2.1250 -2.1200 -1.9876 -1.9873 -1.9616 -1.9613 -1.7451 -1.7350 -1.6640 -1.6471 -1.3865 -1.3822 -1.2933 -1.2869 -0.5455 -0.5342 -0.4811 -0.4500 -0.3504 -0.3281 -0.3235 -0.3077 -0.2281 -0.2244 -0.1763 -0.1754 4.3394 4.3404 4.5281 4.5290 6.3398 6.3408 6.3885 6.3888 7.4705 7.4712 7.5677 7.5688 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 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 = 0.2000 0.1133-0.0716 ( 7912 PWs) bands (ev): -21.9495 -21.9495 -21.9212 -21.9212 -19.0685 -19.0684 -19.0360 -19.0359 -15.1443 -15.1442 -15.1399 -15.1398 -14.2292 -14.2292 -14.2021 -14.2020 -8.8640 -8.8633 -8.4393 -8.4383 -6.1953 -6.1940 -6.1920 -6.1909 -5.4211 -5.4192 -5.1914 -5.1887 -4.6743 -4.6711 -4.6396 -4.6380 -2.5334 -2.5312 -2.3349 -2.3222 -2.2483 -2.2460 -2.1904 -2.1872 -2.0422 -2.0406 -1.7974 -1.7830 -1.7362 -1.7273 -1.3557 -1.3501 -1.2049 -1.1963 -1.1564 -1.1522 -0.7298 -0.7286 -0.6779 -0.6683 -0.3590 -0.3539 -0.3311 -0.2998 -0.2142 -0.1956 -0.1142 -0.1105 4.1864 4.1872 4.7034 4.7052 5.9746 5.9757 6.4395 6.4411 6.8910 6.8912 7.6838 7.6839 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 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 = 0.2000 0.1133 0.3335 ( 7903 PWs) bands (ev): -21.9476 -21.9476 -21.9196 -21.9196 -19.0693 -19.0692 -19.0351 -19.0351 -15.1628 -15.1627 -15.1337 -15.1336 -14.2410 -14.2409 -14.2131 -14.2131 -8.7741 -8.7736 -8.4365 -8.4361 -6.2013 -6.1988 -6.1829 -6.1815 -5.4006 -5.3999 -5.2373 -5.2346 -4.6656 -4.6627 -4.6487 -4.6462 -2.5322 -2.5298 -2.3768 -2.3740 -2.2143 -2.2115 -2.1180 -2.1157 -2.0132 -2.0110 -1.8189 -1.8046 -1.7813 -1.7611 -1.5417 -1.5315 -1.2736 -1.2676 -1.1991 -1.1839 -0.6627 -0.6576 -0.5673 -0.5574 -0.3582 -0.3458 -0.3120 -0.3088 -0.2177 -0.2049 -0.1514 -0.1405 4.3005 4.3032 4.5944 4.5988 6.1079 6.1114 6.4565 6.4578 7.0344 7.0356 7.6135 7.6165 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 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 = 0.2000 0.1133 0.7385 ( 7931 PWs) bands (ev): -21.9394 -21.9394 -21.9222 -21.9222 -19.0646 -19.0646 -19.0395 -19.0395 -15.1924 -15.1922 -15.1239 -15.1238 -14.2542 -14.2540 -14.2362 -14.2361 -8.5357 -8.5355 -8.5268 -8.5267 -6.1899 -6.1888 -6.1646 -6.1621 -5.3850 -5.3849 -5.3173 -5.3154 -4.6971 -4.6959 -4.6172 -4.6169 -2.4657 -2.4587 -2.3648 -2.3610 -2.1849 -2.1848 -2.0960 -2.0928 -1.9979 -1.9940 -1.8692 -1.8622 -1.8318 -1.8083 -1.7182 -1.7158 -1.4456 -1.4252 -1.2816 -1.2808 -0.5833 -0.5751 -0.4618 -0.4516 -0.3191 -0.3105 -0.2975 -0.2880 -0.2210 -0.2204 -0.1634 -0.1569 4.3530 4.3531 4.5274 4.5311 6.4169 6.4185 6.4191 6.4207 7.4238 7.4244 7.5217 7.5220 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 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 = 0.2000 0.1133-0.8816 ( 7931 PWs) bands (ev): -21.9348 -21.9348 -21.9268 -21.9268 -19.0592 -19.0592 -19.0449 -19.0449 -15.1917 -15.1915 -15.1255 -15.1252 -14.2494 -14.2492 -14.2396 -14.2393 -8.6130 -8.6128 -8.4525 -8.4520 -6.1957 -6.1903 -6.1478 -6.1444 -5.4185 -5.4124 -5.2772 -5.2731 -4.7159 -4.7147 -4.6178 -4.6166 -2.4512 -2.4446 -2.3288 -2.3175 -2.2293 -2.2187 -2.2056 -2.1973 -2.0245 -2.0223 -1.9513 -1.9480 -1.7126 -1.6932 -1.6133 -1.6106 -1.4484 -1.4256 -1.3064 -1.2870 -0.5792 -0.5760 -0.4517 -0.4411 -0.3473 -0.3372 -0.2960 -0.2905 -0.2192 -0.2073 -0.1479 -0.1404 4.2380 4.2446 4.5690 4.5731 6.3364 6.3417 6.5385 6.5454 7.3698 7.3704 7.5894 7.5901 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 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 = 0.2000 0.1133-0.4766 ( 7928 PWs) bands (ev): -21.9423 -21.9423 -21.9250 -21.9250 -19.0628 -19.0627 -19.0415 -19.0415 -15.1617 -15.1615 -15.1353 -15.1351 -14.2355 -14.2354 -14.2182 -14.2180 -8.7208 -8.7200 -8.5023 -8.5014 -6.2000 -6.1954 -6.1681 -6.1656 -5.3714 -5.3692 -5.2662 -5.2652 -4.6833 -4.6809 -4.6432 -4.6410 -2.4771 -2.4726 -2.2958 -2.2908 -2.2193 -2.2114 -2.1752 -2.1692 -2.0638 -2.0619 -1.9250 -1.9149 -1.6924 -1.6744 -1.5084 -1.4943 -1.2842 -1.2691 -1.2306 -1.2077 -0.6481 -0.6407 -0.5783 -0.5622 -0.3959 -0.3895 -0.3164 -0.2965 -0.2229 -0.2091 -0.1413 -0.1302 4.3188 4.3241 4.5499 4.5517 6.1704 6.1710 6.4151 6.4174 7.1568 7.1579 7.5440 7.5455 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 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 = 0.2000 0.4790 0.1025 ( 7928 PWs) bands (ev): -21.9423 -21.9423 -21.9250 -21.9250 -19.0628 -19.0627 -19.0415 -19.0415 -15.1617 -15.1615 -15.1353 -15.1351 -14.2355 -14.2354 -14.2182 -14.2180 -8.7208 -8.7200 -8.5023 -8.5014 -6.2000 -6.1954 -6.1681 -6.1656 -5.3714 -5.3692 -5.2662 -5.2652 -4.6833 -4.6809 -4.6432 -4.6410 -2.4771 -2.4726 -2.2958 -2.2908 -2.2193 -2.2114 -2.1752 -2.1692 -2.0638 -2.0619 -1.9250 -1.9149 -1.6924 -1.6744 -1.5084 -1.4943 -1.2842 -1.2691 -1.2306 -1.2077 -0.6481 -0.6407 -0.5783 -0.5622 -0.3959 -0.3895 -0.3164 -0.2965 -0.2229 -0.2091 -0.1413 -0.1302 4.3188 4.3241 4.5499 4.5517 6.1704 6.1710 6.4151 6.4174 7.1568 7.1579 7.5440 7.5455 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 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 = 0.2000 0.4790 0.5076 ( 7950 PWs) bands (ev): -21.9399 -21.9399 -21.9228 -21.9228 -19.0645 -19.0645 -19.0395 -19.0394 -15.1923 -15.1922 -15.1248 -15.1247 -14.2469 -14.2468 -14.2276 -14.2275 -8.5552 -8.5551 -8.5507 -8.5506 -6.2210 -6.2210 -6.1738 -6.1726 -5.3548 -5.3525 -5.3133 -5.3116 -4.7200 -4.7184 -4.6124 -4.6115 -2.4841 -2.4778 -2.2802 -2.2792 -2.1740 -2.1722 -2.1250 -2.1200 -1.9876 -1.9873 -1.9616 -1.9613 -1.7451 -1.7350 -1.6640 -1.6471 -1.3865 -1.3822 -1.2933 -1.2869 -0.5455 -0.5342 -0.4811 -0.4500 -0.3504 -0.3281 -0.3235 -0.3077 -0.2281 -0.2244 -0.1763 -0.1754 4.3395 4.3404 4.5281 4.5290 6.3398 6.3408 6.3885 6.3888 7.4705 7.4712 7.5677 7.5688 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 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 = 0.2000 0.4790 0.9126 ( 7944 PWs) bands (ev): -21.9349 -21.9349 -21.9250 -21.9250 -19.0620 -19.0620 -19.0424 -19.0424 -15.2074 -15.2073 -15.1060 -15.1058 -14.2656 -14.2655 -14.2518 -14.2516 -8.6230 -8.6228 -8.3550 -8.3547 -6.1826 -6.1800 -6.1053 -6.1035 -5.4986 -5.4953 -5.2727 -5.2706 -4.7407 -4.7390 -4.5740 -4.5728 -2.4155 -2.4092 -2.3519 -2.3407 -2.2110 -2.2058 -2.1575 -2.1509 -2.0106 -2.0085 -1.9581 -1.9541 -1.7453 -1.7381 -1.6968 -1.6905 -1.5159 -1.5031 -1.3934 -1.3829 -0.4980 -0.4915 -0.4104 -0.4018 -0.3470 -0.3393 -0.3216 -0.3069 -0.2852 -0.2807 -0.1490 -0.1415 4.1646 4.1676 4.7011 4.7019 6.4068 6.4085 6.6471 6.6501 7.3044 7.3050 7.5796 7.5797 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 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 = 0.2000 0.4790-0.7075 ( 7943 PWs) bands (ev): -21.9330 -21.9329 -21.9300 -21.9300 -19.0569 -19.0569 -19.0481 -19.0481 -15.1785 -15.1784 -15.1137 -15.1134 -14.2642 -14.2642 -14.2578 -14.2575 -8.6341 -8.6338 -8.4025 -8.4018 -6.1385 -6.1327 -6.0604 -6.0592 -5.4578 -5.4513 -5.3001 -5.2981 -4.7108 -4.7100 -4.5977 -4.5968 -2.4010 -2.4001 -2.3441 -2.3340 -2.2444 -2.2443 -2.1611 -2.1575 -2.1042 -2.1036 -2.0781 -2.0721 -1.6554 -1.6420 -1.6381 -1.6143 -1.4429 -1.4310 -1.3718 -1.3490 -0.5562 -0.5493 -0.4701 -0.4493 -0.3991 -0.3930 -0.3524 -0.3383 -0.2316 -0.2296 -0.1823 -0.1708 4.2400 4.2469 4.6618 4.6629 6.4166 6.4185 6.6707 6.6755 7.1182 7.1186 7.3541 7.3543 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 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 = 0.2000 0.4790-0.3025 ( 7943 PWs) bands (ev): -21.9381 -21.9381 -21.9294 -21.9293 -19.0575 -19.0574 -19.0475 -19.0474 -15.1412 -15.1410 -15.1400 -15.1398 -14.2464 -14.2462 -14.2377 -14.2375 -8.6603 -8.6590 -8.5255 -8.5242 -6.1295 -6.1268 -6.1210 -6.1186 -5.3830 -5.3797 -5.3114 -5.3067 -4.6605 -4.6570 -4.6479 -4.6448 -2.4316 -2.4230 -2.3385 -2.3284 -2.1932 -2.1887 -2.1744 -2.1718 -2.1477 -2.1338 -1.9504 -1.9380 -1.6709 -1.6497 -1.5515 -1.5265 -1.3321 -1.3190 -1.2807 -1.2667 -0.6222 -0.6156 -0.5822 -0.5737 -0.4297 -0.4187 -0.3476 -0.3334 -0.2240 -0.2177 -0.1721 -0.1710 4.4044 4.4098 4.5271 4.5346 6.3389 6.3431 6.4460 6.4470 7.0846 7.0867 7.2692 7.2705 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 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 = 0.2000-0.9837-0.5939 ( 7931 PWs) bands (ev): -21.9348 -21.9348 -21.9268 -21.9268 -19.0592 -19.0592 -19.0449 -19.0449 -15.1917 -15.1915 -15.1255 -15.1252 -14.2494 -14.2492 -14.2396 -14.2393 -8.6130 -8.6128 -8.4525 -8.4520 -6.1957 -6.1903 -6.1478 -6.1444 -5.4185 -5.4124 -5.2772 -5.2731 -4.7159 -4.7147 -4.6178 -4.6166 -2.4512 -2.4446 -2.3288 -2.3175 -2.2293 -2.2187 -2.2056 -2.1973 -2.0245 -2.0223 -1.9513 -1.9480 -1.7126 -1.6932 -1.6133 -1.6106 -1.4484 -1.4256 -1.3064 -1.2870 -0.5792 -0.5760 -0.4517 -0.4411 -0.3473 -0.3372 -0.2960 -0.2905 -0.2192 -0.2073 -0.1479 -0.1404 4.2380 4.2446 4.5690 4.5731 6.3364 6.3417 6.5385 6.5454 7.3698 7.3704 7.5894 7.5901 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 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 = 0.2000-0.9837-0.1888 ( 7941 PWs) bands (ev): -21.9340 -21.9340 -21.9260 -21.9260 -19.0593 -19.0593 -19.0451 -19.0450 -15.1908 -15.1905 -15.1247 -15.1244 -14.2625 -14.2623 -14.2528 -14.2526 -8.5765 -8.5760 -8.4114 -8.4108 -6.1729 -6.1705 -6.1255 -6.1224 -5.4393 -5.4343 -5.2900 -5.2856 -4.7196 -4.7152 -4.6109 -4.6075 -2.4499 -2.4432 -2.3751 -2.3617 -2.2578 -2.2529 -2.2151 -2.2058 -1.9488 -1.9425 -1.8742 -1.8679 -1.7904 -1.7678 -1.6455 -1.6336 -1.5251 -1.5153 -1.3860 -1.3763 -0.5134 -0.5091 -0.4394 -0.4179 -0.3360 -0.3180 -0.3079 -0.2847 -0.2645 -0.2546 -0.1803 -0.1741 4.2679 4.2699 4.6044 4.6051 6.4354 6.4374 6.5849 6.5875 7.3574 7.3581 7.5271 7.5273 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 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 = 0.2000-0.9837 0.2162 ( 7944 PWs) bands (ev): -21.9316 -21.9316 -21.9286 -21.9286 -19.0571 -19.0571 -19.0483 -19.0483 -15.1773 -15.1771 -15.1119 -15.1117 -14.2850 -14.2849 -14.2792 -14.2791 -8.5761 -8.5758 -8.3393 -8.3388 -6.0764 -6.0753 -6.0189 -6.0167 -5.5099 -5.5063 -5.3189 -5.3156 -4.7049 -4.7019 -4.5972 -4.5952 -2.4733 -2.4642 -2.3800 -2.3700 -2.3092 -2.2990 -2.1836 -2.1790 -2.0211 -2.0184 -1.9398 -1.9393 -1.7099 -1.7089 -1.6881 -1.6829 -1.5745 -1.5584 -1.5031 -1.4866 -0.4715 -0.4584 -0.4476 -0.4449 -0.3902 -0.3650 -0.3358 -0.3063 -0.2959 -0.2715 -0.2050 -0.1950 4.2798 4.2800 4.6797 4.6801 6.5663 6.5675 6.7696 6.7719 7.1148 7.1154 7.3055 7.3066 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 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 = 0.2000-0.9837-1.4039 ( 7962 PWs) bands (ev): -21.9327 -21.9327 -21.9294 -21.9294 -19.0549 -19.0548 -19.0510 -19.0510 -15.1381 -15.1380 -15.1378 -15.1376 -14.2853 -14.2852 -14.2819 -14.2817 -8.5069 -8.5062 -8.4524 -8.4519 -6.0208 -6.0186 -6.0137 -6.0120 -5.4219 -5.4204 -5.3932 -5.3894 -4.6511 -4.6495 -4.6448 -4.6429 -2.4343 -2.4213 -2.3711 -2.3672 -2.3268 -2.3163 -2.2067 -2.1962 -2.0675 -2.0642 -2.0254 -2.0226 -1.7060 -1.7012 -1.6729 -1.6548 -1.4975 -1.4916 -1.4746 -1.4604 -0.5136 -0.4998 -0.4876 -0.4806 -0.3967 -0.3778 -0.3215 -0.3109 -0.2848 -0.2620 -0.2561 -0.2258 4.4868 4.4891 4.5187 4.5233 6.6707 6.6743 6.6872 6.6916 7.0547 7.0586 7.1191 7.1202 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 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 = 0.2000-0.9837-0.9989 ( 7943 PWs) bands (ev): -21.9330 -21.9329 -21.9300 -21.9300 -19.0569 -19.0569 -19.0481 -19.0481 -15.1785 -15.1784 -15.1137 -15.1134 -14.2642 -14.2642 -14.2578 -14.2575 -8.6341 -8.6338 -8.4025 -8.4018 -6.1385 -6.1327 -6.0604 -6.0592 -5.4578 -5.4513 -5.3001 -5.2981 -4.7108 -4.7100 -4.5977 -4.5968 -2.4010 -2.4001 -2.3441 -2.3340 -2.2444 -2.2443 -2.1611 -2.1575 -2.1042 -2.1036 -2.0781 -2.0721 -1.6554 -1.6420 -1.6381 -1.6143 -1.4429 -1.4310 -1.3718 -1.3490 -0.5562 -0.5493 -0.4701 -0.4493 -0.3991 -0.3930 -0.3524 -0.3383 -0.2316 -0.2296 -0.1823 -0.1708 4.2400 4.2469 4.6618 4.6629 6.4166 6.4185 6.6707 6.6755 7.1182 7.1186 7.3541 7.3543 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 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 = 0.2000-0.6181-0.4198 ( 7931 PWs) bands (ev): -21.9394 -21.9394 -21.9222 -21.9222 -19.0646 -19.0646 -19.0395 -19.0395 -15.1924 -15.1922 -15.1239 -15.1238 -14.2542 -14.2540 -14.2362 -14.2361 -8.5357 -8.5355 -8.5268 -8.5267 -6.1899 -6.1888 -6.1646 -6.1621 -5.3850 -5.3849 -5.3173 -5.3154 -4.6971 -4.6959 -4.6172 -4.6169 -2.4657 -2.4587 -2.3648 -2.3610 -2.1849 -2.1848 -2.0960 -2.0928 -1.9979 -1.9940 -1.8692 -1.8622 -1.8318 -1.8083 -1.7182 -1.7158 -1.4456 -1.4252 -1.2816 -1.2808 -0.5833 -0.5751 -0.4618 -0.4516 -0.3191 -0.3105 -0.2975 -0.2880 -0.2210 -0.2204 -0.1634 -0.1569 4.3530 4.3531 4.5274 4.5311 6.4169 6.4185 6.4191 6.4207 7.4238 7.4244 7.5217 7.5220 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 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 = 0.2000-0.6181-0.0147 ( 7946 PWs) bands (ev): -21.9401 -21.9401 -21.9228 -21.9228 -19.0631 -19.0631 -19.0418 -19.0418 -15.1597 -15.1595 -15.1331 -15.1328 -14.2695 -14.2694 -14.2526 -14.2524 -8.6319 -8.6311 -8.4006 -8.4005 -6.1203 -6.1164 -6.0950 -6.0925 -5.4203 -5.4178 -5.3271 -5.3226 -4.6709 -4.6681 -4.6316 -4.6287 -2.5181 -2.5112 -2.4209 -2.4154 -2.2882 -2.2784 -2.1431 -2.1397 -1.9804 -1.9748 -1.8432 -1.8263 -1.7884 -1.7613 -1.6561 -1.6409 -1.4508 -1.4318 -1.3728 -1.3469 -0.5561 -0.5451 -0.4701 -0.4534 -0.3946 -0.3841 -0.3370 -0.3178 -0.2384 -0.2239 -0.1948 -0.1794 4.3685 4.3723 4.5472 4.5528 6.4373 6.4421 6.5719 6.5753 7.1165 7.1192 7.4101 7.4110 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 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 = 0.2000-0.6181 0.3903 ( 7952 PWs) bands (ev): -21.9354 -21.9354 -21.9267 -21.9267 -19.0579 -19.0579 -19.0479 -19.0478 -15.1382 -15.1381 -15.1374 -15.1371 -14.2886 -14.2886 -14.2796 -14.2794 -8.5479 -8.5469 -8.4050 -8.4046 -6.0193 -6.0165 -6.0064 -6.0052 -5.4600 -5.4574 -5.3843 -5.3774 -4.6542 -4.6519 -4.6365 -4.6334 -2.5134 -2.5066 -2.4641 -2.4580 -2.3243 -2.3133 -2.1380 -2.1300 -1.9803 -1.9708 -1.8845 -1.8804 -1.7634 -1.7532 -1.6539 -1.6266 -1.5694 -1.5583 -1.5019 -1.4743 -0.5039 -0.4992 -0.4889 -0.4661 -0.4204 -0.3864 -0.3345 -0.3150 -0.2569 -0.2481 -0.2395 -0.2066 4.4429 4.4448 4.5248 4.5320 6.6395 6.6478 6.6611 6.6709 7.0655 7.0722 7.2030 7.2056 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 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 = 0.2000-0.6181-1.2298 ( 7944 PWs) bands (ev): -21.9316 -21.9316 -21.9286 -21.9286 -19.0571 -19.0571 -19.0483 -19.0483 -15.1773 -15.1771 -15.1119 -15.1117 -14.2850 -14.2849 -14.2792 -14.2791 -8.5761 -8.5758 -8.3393 -8.3388 -6.0764 -6.0753 -6.0189 -6.0167 -5.5099 -5.5063 -5.3189 -5.3156 -4.7049 -4.7019 -4.5972 -4.5952 -2.4733 -2.4642 -2.3800 -2.3700 -2.3092 -2.2990 -2.1836 -2.1790 -2.0211 -2.0184 -1.9398 -1.9393 -1.7099 -1.7089 -1.6881 -1.6829 -1.5745 -1.5584 -1.5031 -1.4866 -0.4715 -0.4584 -0.4476 -0.4449 -0.3902 -0.3650 -0.3358 -0.3063 -0.2959 -0.2715 -0.2050 -0.1950 4.2798 4.2800 4.6797 4.6801 6.5663 6.5675 6.7696 6.7719 7.1148 7.1154 7.3055 7.3066 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 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 = 0.2000-0.6181-0.8248 ( 7944 PWs) bands (ev): -21.9349 -21.9349 -21.9250 -21.9250 -19.0620 -19.0620 -19.0424 -19.0424 -15.2074 -15.2073 -15.1060 -15.1058 -14.2656 -14.2655 -14.2518 -14.2516 -8.6230 -8.6228 -8.3550 -8.3547 -6.1826 -6.1800 -6.1053 -6.1035 -5.4986 -5.4953 -5.2727 -5.2706 -4.7407 -4.7390 -4.5740 -4.5728 -2.4155 -2.4092 -2.3519 -2.3407 -2.2110 -2.2058 -2.1575 -2.1509 -2.0106 -2.0085 -1.9581 -1.9541 -1.7453 -1.7381 -1.6968 -1.6905 -1.5159 -1.5031 -1.3934 -1.3829 -0.4980 -0.4915 -0.4104 -0.4018 -0.3470 -0.3393 -0.3216 -0.3069 -0.2852 -0.2807 -0.1490 -0.1415 4.1646 4.1676 4.7011 4.7019 6.4068 6.4085 6.6471 6.6501 7.3044 7.3050 7.5796 7.5797 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 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 = 0.4000-0.5047-0.4913 ( 7944 PWs) bands (ev): -21.9380 -21.9380 -21.9237 -21.9236 -19.0629 -19.0628 -19.0413 -19.0412 -15.1921 -15.1920 -15.1245 -15.1244 -14.2526 -14.2525 -14.2372 -14.2371 -8.5817 -8.5814 -8.4821 -8.4817 -6.1934 -6.1911 -6.1555 -6.1547 -5.4046 -5.4013 -5.2948 -5.2929 -4.7057 -4.7042 -4.6171 -4.6160 -2.4727 -2.4648 -2.3240 -2.3139 -2.2157 -2.2087 -2.1507 -2.1406 -2.0057 -2.0014 -1.9129 -1.9030 -1.8004 -1.7938 -1.6411 -1.6379 -1.4436 -1.4316 -1.2921 -1.2832 -0.5790 -0.5741 -0.4595 -0.4511 -0.3331 -0.3300 -0.2872 -0.2776 -0.2291 -0.2167 -0.1588 -0.1470 4.3014 4.3050 4.5519 4.5530 6.3597 6.3628 6.4919 6.4964 7.3920 7.3925 7.5577 7.5581 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 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 = 0.4000-0.5047-0.0863 ( 7946 PWs) bands (ev): -21.9401 -21.9401 -21.9228 -21.9228 -19.0631 -19.0631 -19.0418 -19.0418 -15.1597 -15.1595 -15.1331 -15.1328 -14.2695 -14.2694 -14.2526 -14.2524 -8.6319 -8.6311 -8.4006 -8.4005 -6.1203 -6.1164 -6.0950 -6.0925 -5.4203 -5.4178 -5.3271 -5.3226 -4.6709 -4.6681 -4.6316 -4.6287 -2.5181 -2.5112 -2.4209 -2.4154 -2.2882 -2.2784 -2.1431 -2.1397 -1.9804 -1.9748 -1.8432 -1.8263 -1.7884 -1.7613 -1.6561 -1.6409 -1.4508 -1.4318 -1.3728 -1.3469 -0.5561 -0.5451 -0.4701 -0.4534 -0.3946 -0.3841 -0.3370 -0.3178 -0.2384 -0.2239 -0.1948 -0.1794 4.3685 4.3723 4.5472 4.5529 6.4373 6.4421 6.5719 6.5753 7.1165 7.1192 7.4101 7.4110 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 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 = 0.4000-0.5047 0.3187 ( 7926 PWs) bands (ev): -21.9365 -21.9365 -21.9256 -21.9256 -19.0590 -19.0590 -19.0466 -19.0466 -15.1382 -15.1380 -15.1372 -15.1369 -14.2900 -14.2900 -14.2789 -14.2787 -8.5628 -8.5617 -8.3860 -8.3856 -6.0143 -6.0106 -6.0061 -6.0055 -5.4777 -5.4745 -5.3842 -5.3761 -4.6552 -4.6525 -4.6323 -4.6285 -2.5478 -2.5421 -2.5054 -2.4986 -2.3192 -2.3110 -2.1075 -2.1037 -1.9292 -1.9113 -1.8315 -1.8063 -1.7371 -1.7085 -1.6966 -1.6775 -1.6103 -1.5611 -1.5324 -1.5187 -0.5121 -0.4998 -0.4729 -0.4683 -0.3926 -0.3833 -0.3585 -0.3497 -0.2447 -0.2353 -0.2187 -0.1975 4.4225 4.4245 4.5223 4.5306 6.6276 6.6375 6.6431 6.6542 7.0852 7.0921 7.2372 7.2398 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 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 = 0.4000-0.5047-1.3013 ( 7932 PWs) bands (ev): -21.9307 -21.9307 -21.9296 -21.9296 -19.0543 -19.0543 -19.0510 -19.0510 -15.1575 -15.1572 -15.1326 -15.1323 -14.2831 -14.2829 -14.2809 -14.2807 -8.5054 -8.5047 -8.4151 -8.4144 -6.0623 -6.0601 -6.0403 -6.0375 -5.4450 -5.4396 -5.3711 -5.3659 -4.6745 -4.6702 -4.6321 -4.6284 -2.4829 -2.4824 -2.4626 -2.4615 -2.2887 -2.2823 -2.2150 -2.2131 -1.9028 -1.8920 -1.8630 -1.8609 -1.7225 -1.6935 -1.6627 -1.6603 -1.6150 -1.6072 -1.5627 -1.5411 -0.4923 -0.4760 -0.4755 -0.4617 -0.3543 -0.3528 -0.3265 -0.2971 -0.2564 -0.2445 -0.2287 -0.2212 4.4055 4.4056 4.5579 4.5581 6.6015 6.6038 6.6795 6.6824 7.1985 7.1987 7.2691 7.2700 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 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 = 0.4000-0.5047-0.8963 ( 7941 PWs) bands (ev): -21.9340 -21.9340 -21.9260 -21.9260 -19.0593 -19.0593 -19.0451 -19.0450 -15.1908 -15.1905 -15.1247 -15.1244 -14.2625 -14.2623 -14.2528 -14.2526 -8.5765 -8.5760 -8.4114 -8.4108 -6.1729 -6.1705 -6.1255 -6.1224 -5.4393 -5.4343 -5.2900 -5.2856 -4.7196 -4.7152 -4.6109 -4.6075 -2.4499 -2.4432 -2.3751 -2.3617 -2.2578 -2.2529 -2.2151 -2.2058 -1.9488 -1.9425 -1.8742 -1.8679 -1.7904 -1.7678 -1.6455 -1.6336 -1.5251 -1.5153 -1.3860 -1.3763 -0.5134 -0.5091 -0.4394 -0.4179 -0.3360 -0.3180 -0.3079 -0.2847 -0.2645 -0.2546 -0.1803 -0.1741 4.2679 4.2699 4.6044 4.6051 6.4354 6.4374 6.5849 6.5875 7.3574 7.3581 7.5271 7.5273 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 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 = 0.4000-0.1391-0.3172 ( 7928 PWs) bands (ev): -21.9423 -21.9423 -21.9250 -21.9250 -19.0628 -19.0627 -19.0415 -19.0415 -15.1617 -15.1615 -15.1353 -15.1351 -14.2355 -14.2354 -14.2182 -14.2180 -8.7208 -8.7200 -8.5023 -8.5014 -6.2000 -6.1954 -6.1681 -6.1656 -5.3714 -5.3692 -5.2662 -5.2652 -4.6833 -4.6809 -4.6432 -4.6410 -2.4771 -2.4726 -2.2958 -2.2908 -2.2193 -2.2114 -2.1752 -2.1692 -2.0638 -2.0619 -1.9250 -1.9149 -1.6924 -1.6744 -1.5084 -1.4943 -1.2842 -1.2691 -1.2306 -1.2077 -0.6481 -0.6407 -0.5783 -0.5622 -0.3959 -0.3895 -0.3164 -0.2965 -0.2229 -0.2091 -0.1413 -0.1302 4.3188 4.3241 4.5499 4.5517 6.1704 6.1710 6.4151 6.4174 7.1568 7.1579 7.5440 7.5455 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 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 = 0.4000-0.1391 0.0878 ( 7927 PWs) bands (ev): -21.9452 -21.9451 -21.9223 -21.9222 -19.0657 -19.0656 -19.0393 -19.0393 -15.1421 -15.1420 -15.1391 -15.1388 -14.2533 -14.2532 -14.2307 -14.2305 -8.7623 -8.7613 -8.4078 -8.4069 -6.1377 -6.1348 -6.1237 -6.1214 -5.4413 -5.4395 -5.2539 -5.2478 -4.6694 -4.6667 -4.6342 -4.6309 -2.5200 -2.5149 -2.3670 -2.3615 -2.3270 -2.3242 -2.1522 -2.1466 -2.0515 -2.0418 -1.8108 -1.7891 -1.7538 -1.7261 -1.4917 -1.4610 -1.3610 -1.3212 -1.2657 -1.2425 -0.6296 -0.6277 -0.5564 -0.5527 -0.4325 -0.4243 -0.2982 -0.2968 -0.2532 -0.2497 -0.1542 -0.1508 4.2849 4.2887 4.6034 4.6131 6.2581 6.2656 6.5060 6.5122 6.9622 6.9676 7.3885 7.3907 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 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 = 0.4000-0.1391 0.4928 ( 7946 PWs) bands (ev): -21.9401 -21.9401 -21.9228 -21.9228 -19.0631 -19.0631 -19.0418 -19.0418 -15.1597 -15.1595 -15.1331 -15.1328 -14.2695 -14.2694 -14.2526 -14.2524 -8.6319 -8.6311 -8.4006 -8.4005 -6.1203 -6.1164 -6.0950 -6.0925 -5.4203 -5.4178 -5.3271 -5.3226 -4.6709 -4.6681 -4.6316 -4.6287 -2.5181 -2.5112 -2.4209 -2.4154 -2.2882 -2.2784 -2.1431 -2.1397 -1.9804 -1.9748 -1.8432 -1.8263 -1.7884 -1.7613 -1.6561 -1.6409 -1.4508 -1.4318 -1.3728 -1.3469 -0.5561 -0.5451 -0.4701 -0.4534 -0.3946 -0.3841 -0.3370 -0.3178 -0.2384 -0.2239 -0.1948 -0.1794 4.3685 4.3723 4.5472 4.5529 6.4373 6.4421 6.5719 6.5753 7.1165 7.1192 7.4101 7.4110 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 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 = 0.4000-0.1391-1.1272 ( 7953 PWs) bands (ev): -21.9333 -21.9333 -21.9267 -21.9267 -19.0570 -19.0570 -19.0474 -19.0474 -15.1717 -15.1715 -15.1450 -15.1448 -14.2600 -14.2597 -14.2541 -14.2539 -8.4998 -8.4996 -8.4936 -8.4935 -6.1547 -6.1516 -6.1508 -6.1464 -5.3738 -5.3711 -5.3275 -5.3239 -4.6754 -4.6754 -4.6588 -4.6586 -2.4589 -2.4508 -2.4334 -2.4218 -2.2317 -2.2298 -2.2238 -2.2116 -1.9516 -1.9403 -1.8803 -1.8682 -1.7465 -1.7000 -1.6612 -1.6538 -1.5082 -1.4871 -1.3879 -1.3836 -0.5259 -0.5182 -0.4523 -0.4271 -0.3313 -0.3082 -0.2772 -0.2758 -0.2351 -0.2260 -0.2227 -0.2179 4.4055 4.4075 4.4685 4.4732 6.4871 6.4913 6.5113 6.5136 7.4224 7.4228 7.4635 7.4637 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 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 = 0.4000-0.1391-0.7222 ( 7948 PWs) bands (ev): -21.9346 -21.9346 -21.9281 -21.9281 -19.0568 -19.0567 -19.0472 -19.0472 -15.1725 -15.1723 -15.1468 -15.1466 -14.2396 -14.2393 -14.2322 -14.2320 -8.5579 -8.5578 -8.5562 -8.5561 -6.2028 -6.2027 -6.1835 -6.1817 -5.3282 -5.3247 -5.3074 -5.3043 -4.7008 -4.6985 -4.6573 -4.6555 -2.4465 -2.4357 -2.3343 -2.3241 -2.2573 -2.2527 -2.1919 -2.1855 -2.0022 -1.9951 -1.9860 -1.9810 -1.6460 -1.6186 -1.5844 -1.5715 -1.3493 -1.3445 -1.3158 -1.3008 -0.5438 -0.5252 -0.5239 -0.4933 -0.3405 -0.3160 -0.3084 -0.2877 -0.2131 -0.2092 -0.1932 -0.1932 4.3631 4.3644 4.4352 4.4368 6.3610 6.3629 6.3844 6.3846 7.5154 7.5154 7.5511 7.5522 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 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 = 0.4000 0.2266-0.1431 ( 7912 PWs) bands (ev): -21.9408 -21.9408 -21.9300 -21.9300 -19.0585 -19.0583 -19.0460 -19.0459 -15.1429 -15.1426 -15.1412 -15.1410 -14.2212 -14.2212 -14.2109 -14.2108 -8.7422 -8.7409 -8.5809 -8.5794 -6.1855 -6.1839 -6.1837 -6.1820 -5.3569 -5.3536 -5.2703 -5.2666 -4.6646 -4.6603 -4.6522 -4.6490 -2.4549 -2.4514 -2.3218 -2.3169 -2.1983 -2.1891 -2.1117 -2.1077 -2.0925 -2.0827 -1.8705 -1.8551 -1.6560 -1.6306 -1.4864 -1.4607 -1.2298 -1.2282 -1.1996 -1.1947 -0.6862 -0.6804 -0.6782 -0.6660 -0.4218 -0.4043 -0.3903 -0.3627 -0.1656 -0.1589 -0.1239 -0.1223 4.3652 4.3672 4.5613 4.5638 6.1098 6.1119 6.2872 6.2894 7.1401 7.1405 7.4420 7.4424 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 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 = 0.4000 0.2266 0.2619 ( 7928 PWs) bands (ev): -21.9423 -21.9423 -21.9250 -21.9250 -19.0628 -19.0627 -19.0415 -19.0415 -15.1617 -15.1615 -15.1353 -15.1351 -14.2355 -14.2354 -14.2182 -14.2180 -8.7208 -8.7200 -8.5023 -8.5014 -6.2000 -6.1954 -6.1681 -6.1656 -5.3714 -5.3692 -5.2662 -5.2652 -4.6833 -4.6809 -4.6432 -4.6410 -2.4771 -2.4726 -2.2958 -2.2908 -2.2193 -2.2114 -2.1752 -2.1692 -2.0638 -2.0619 -1.9250 -1.9149 -1.6924 -1.6744 -1.5084 -1.4943 -1.2842 -1.2691 -1.2306 -1.2077 -0.6481 -0.6407 -0.5783 -0.5622 -0.3959 -0.3895 -0.3164 -0.2965 -0.2229 -0.2091 -0.1413 -0.1302 4.3188 4.3241 4.5499 4.5517 6.1704 6.1710 6.4151 6.4174 7.1568 7.1579 7.5440 7.5455 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 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 = 0.4000 0.2266 0.6669 ( 7944 PWs) bands (ev): -21.9380 -21.9380 -21.9237 -21.9236 -19.0629 -19.0628 -19.0413 -19.0412 -15.1921 -15.1920 -15.1245 -15.1244 -14.2526 -14.2525 -14.2372 -14.2371 -8.5817 -8.5814 -8.4821 -8.4817 -6.1934 -6.1911 -6.1555 -6.1547 -5.4046 -5.4013 -5.2948 -5.2929 -4.7057 -4.7042 -4.6171 -4.6160 -2.4727 -2.4648 -2.3240 -2.3139 -2.2157 -2.2087 -2.1507 -2.1406 -2.0057 -2.0014 -1.9129 -1.9030 -1.8004 -1.7938 -1.6411 -1.6379 -1.4435 -1.4316 -1.2921 -1.2832 -0.5790 -0.5741 -0.4595 -0.4511 -0.3331 -0.3300 -0.2872 -0.2776 -0.2291 -0.2167 -0.1588 -0.1470 4.3014 4.3050 4.5519 4.5530 6.3597 6.3628 6.4919 6.4964 7.3920 7.3925 7.5577 7.5581 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 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 = 0.4000 0.2266-0.9531 ( 7931 PWs) bands (ev): -21.9348 -21.9348 -21.9268 -21.9268 -19.0592 -19.0592 -19.0449 -19.0449 -15.1917 -15.1915 -15.1255 -15.1252 -14.2494 -14.2492 -14.2396 -14.2393 -8.6130 -8.6128 -8.4525 -8.4520 -6.1957 -6.1903 -6.1478 -6.1444 -5.4185 -5.4124 -5.2772 -5.2731 -4.7159 -4.7147 -4.6178 -4.6166 -2.4512 -2.4446 -2.3288 -2.3175 -2.2293 -2.2187 -2.2056 -2.1973 -2.0245 -2.0223 -1.9513 -1.9480 -1.7126 -1.6932 -1.6133 -1.6106 -1.4484 -1.4256 -1.3064 -1.2870 -0.5792 -0.5760 -0.4517 -0.4411 -0.3473 -0.3372 -0.2960 -0.2905 -0.2192 -0.2073 -0.1479 -0.1404 4.2380 4.2446 4.5690 4.5731 6.3364 6.3417 6.5385 6.5454 7.3698 7.3704 7.5894 7.5901 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 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 = 0.4000 0.2266-0.5481 ( 7948 PWs) bands (ev): -21.9342 -21.9342 -21.9331 -21.9331 -19.0538 -19.0538 -19.0504 -19.0504 -15.1609 -15.1606 -15.1364 -15.1361 -14.2282 -14.2280 -14.2253 -14.2249 -8.6577 -8.6577 -8.5723 -8.5717 -6.1976 -6.1923 -6.1603 -6.1572 -5.3425 -5.3356 -5.2990 -5.2947 -4.6914 -4.6899 -4.6423 -4.6409 -2.3761 -2.3744 -2.3327 -2.3318 -2.1965 -2.1948 -2.1532 -2.1450 -2.1046 -2.1016 -2.0398 -2.0358 -1.5724 -1.5459 -1.5415 -1.5240 -1.2940 -1.2790 -1.2521 -1.2293 -0.6454 -0.6420 -0.5644 -0.5638 -0.4016 -0.3976 -0.3421 -0.3384 -0.1926 -0.1913 -0.1416 -0.1392 4.3383 4.3465 4.5124 4.5150 6.2300 6.2348 6.3608 6.3681 7.2993 7.3000 7.4254 7.4255 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 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 = 0.4000-1.2361-0.8395 ( 7948 PWs) bands (ev): -21.9342 -21.9342 -21.9331 -21.9331 -19.0538 -19.0538 -19.0504 -19.0504 -15.1609 -15.1606 -15.1364 -15.1361 -14.2282 -14.2280 -14.2253 -14.2249 -8.6577 -8.6577 -8.5723 -8.5717 -6.1976 -6.1923 -6.1603 -6.1572 -5.3425 -5.3356 -5.2990 -5.2947 -4.6914 -4.6899 -4.6423 -4.6409 -2.3761 -2.3744 -2.3327 -2.3318 -2.1965 -2.1948 -2.1532 -2.1450 -2.1046 -2.1016 -2.0398 -2.0358 -1.5724 -1.5459 -1.5415 -1.5240 -1.2940 -1.2790 -1.2521 -1.2293 -0.6454 -0.6420 -0.5644 -0.5638 -0.4016 -0.3976 -0.3421 -0.3384 -0.1926 -0.1913 -0.1416 -0.1392 4.3383 4.3465 4.5124 4.5150 6.2300 6.2348 6.3608 6.3681 7.2993 7.3000 7.4254 7.4255 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 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 = 0.4000-1.2361-0.4345 ( 7948 PWs) bands (ev): -21.9346 -21.9346 -21.9281 -21.9281 -19.0568 -19.0567 -19.0472 -19.0472 -15.1725 -15.1723 -15.1468 -15.1466 -14.2396 -14.2393 -14.2322 -14.2320 -8.5579 -8.5578 -8.5562 -8.5561 -6.2028 -6.2027 -6.1835 -6.1817 -5.3282 -5.3247 -5.3074 -5.3043 -4.7008 -4.6985 -4.6573 -4.6555 -2.4465 -2.4357 -2.3343 -2.3241 -2.2573 -2.2527 -2.1919 -2.1855 -2.0022 -1.9951 -1.9860 -1.9810 -1.6460 -1.6186 -1.5844 -1.5715 -1.3493 -1.3445 -1.3158 -1.3008 -0.5438 -0.5252 -0.5239 -0.4933 -0.3405 -0.3160 -0.3084 -0.2877 -0.2131 -0.2092 -0.1932 -0.1932 4.3631 4.3644 4.4352 4.4368 6.3610 6.3629 6.3844 6.3846 7.5154 7.5154 7.5511 7.5522 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 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 = 0.4000-1.2361-0.0295 ( 7941 PWs) bands (ev): -21.9340 -21.9340 -21.9260 -21.9260 -19.0593 -19.0593 -19.0451 -19.0450 -15.1908 -15.1905 -15.1247 -15.1244 -14.2625 -14.2623 -14.2528 -14.2526 -8.5765 -8.5760 -8.4114 -8.4108 -6.1729 -6.1705 -6.1255 -6.1224 -5.4393 -5.4343 -5.2900 -5.2856 -4.7196 -4.7152 -4.6109 -4.6075 -2.4499 -2.4432 -2.3751 -2.3617 -2.2578 -2.2529 -2.2151 -2.2058 -1.9488 -1.9425 -1.8742 -1.8679 -1.7904 -1.7678 -1.6455 -1.6336 -1.5251 -1.5153 -1.3860 -1.3763 -0.5134 -0.5091 -0.4394 -0.4179 -0.3360 -0.3180 -0.3079 -0.2847 -0.2645 -0.2546 -0.1803 -0.1741 4.2679 4.2699 4.6044 4.6051 6.4354 6.4374 6.5849 6.5875 7.3574 7.3581 7.5271 7.5273 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 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 = 0.4000-1.2361-1.6495 ( 7920 PWs) bands (ev): -21.9370 -21.9369 -21.9260 -21.9260 -19.0600 -19.0599 -19.0451 -19.0450 -15.1730 -15.1728 -15.1195 -15.1191 -14.2669 -14.2667 -14.2552 -14.2550 -8.6332 -8.6328 -8.4018 -8.4013 -6.1346 -6.1294 -6.0707 -6.0690 -5.4453 -5.4398 -5.3082 -5.3060 -4.6999 -4.6977 -4.6069 -4.6052 -2.4554 -2.4445 -2.3696 -2.3593 -2.2893 -2.2681 -2.1590 -2.1483 -2.0787 -2.0709 -1.9556 -1.9438 -1.7304 -1.7230 -1.5913 -1.5856 -1.4570 -1.4411 -1.3733 -1.3442 -0.5475 -0.5366 -0.4837 -0.4670 -0.4076 -0.4019 -0.3224 -0.2987 -0.2528 -0.2443 -0.1818 -0.1677 4.2781 4.2843 4.6291 4.6314 6.4192 6.4207 6.6416 6.6445 7.1103 7.1122 7.3808 7.3822 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 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 = 0.4000-1.2361-1.2445 ( 7943 PWs) bands (ev): -21.9381 -21.9381 -21.9294 -21.9293 -19.0575 -19.0574 -19.0475 -19.0474 -15.1412 -15.1410 -15.1400 -15.1398 -14.2464 -14.2462 -14.2377 -14.2375 -8.6603 -8.6590 -8.5255 -8.5242 -6.1295 -6.1268 -6.1210 -6.1186 -5.3830 -5.3797 -5.3114 -5.3067 -4.6605 -4.6570 -4.6479 -4.6448 -2.4316 -2.4230 -2.3385 -2.3284 -2.1932 -2.1887 -2.1744 -2.1718 -2.1477 -2.1338 -1.9504 -1.9380 -1.6709 -1.6497 -1.5515 -1.5265 -1.3321 -1.3190 -1.2807 -1.2667 -0.6222 -0.6156 -0.5822 -0.5737 -0.4297 -0.4187 -0.3476 -0.3334 -0.2240 -0.2177 -0.1721 -0.1710 4.4044 4.4098 4.5271 4.5346 6.3389 6.3431 6.4460 6.4470 7.0846 7.0867 7.2692 7.2705 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 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 = 0.4000-0.8704-0.6654 ( 7931 PWs) bands (ev): -21.9348 -21.9348 -21.9268 -21.9268 -19.0592 -19.0592 -19.0449 -19.0449 -15.1917 -15.1915 -15.1255 -15.1252 -14.2494 -14.2492 -14.2396 -14.2393 -8.6130 -8.6128 -8.4525 -8.4520 -6.1957 -6.1903 -6.1478 -6.1444 -5.4185 -5.4124 -5.2772 -5.2731 -4.7159 -4.7147 -4.6178 -4.6166 -2.4512 -2.4446 -2.3288 -2.3175 -2.2293 -2.2187 -2.2056 -2.1973 -2.0245 -2.0223 -1.9513 -1.9480 -1.7126 -1.6932 -1.6133 -1.6106 -1.4484 -1.4256 -1.3064 -1.2870 -0.5792 -0.5760 -0.4517 -0.4411 -0.3473 -0.3372 -0.2960 -0.2905 -0.2192 -0.2073 -0.1479 -0.1404 4.2380 4.2446 4.5690 4.5731 6.3364 6.3417 6.5385 6.5454 7.3698 7.3704 7.5894 7.5901 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 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 = 0.4000-0.8704-0.2604 ( 7953 PWs) bands (ev): -21.9333 -21.9333 -21.9267 -21.9267 -19.0570 -19.0570 -19.0474 -19.0474 -15.1717 -15.1715 -15.1450 -15.1448 -14.2600 -14.2597 -14.2541 -14.2539 -8.4998 -8.4996 -8.4936 -8.4935 -6.1547 -6.1516 -6.1508 -6.1463 -5.3738 -5.3711 -5.3275 -5.3239 -4.6754 -4.6754 -4.6588 -4.6586 -2.4589 -2.4508 -2.4334 -2.4218 -2.2317 -2.2298 -2.2238 -2.2116 -1.9516 -1.9403 -1.8803 -1.8682 -1.7465 -1.7000 -1.6612 -1.6538 -1.5082 -1.4871 -1.3879 -1.3836 -0.5259 -0.5182 -0.4523 -0.4271 -0.3313 -0.3082 -0.2772 -0.2758 -0.2351 -0.2260 -0.2227 -0.2179 4.4055 4.4075 4.4685 4.4732 6.4871 6.4913 6.5113 6.5136 7.4224 7.4228 7.4635 7.4637 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 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 = 0.4000-0.8704 0.1446 ( 7932 PWs) bands (ev): -21.9307 -21.9307 -21.9296 -21.9296 -19.0543 -19.0543 -19.0510 -19.0510 -15.1575 -15.1572 -15.1326 -15.1323 -14.2831 -14.2829 -14.2809 -14.2807 -8.5054 -8.5047 -8.4151 -8.4144 -6.0623 -6.0601 -6.0403 -6.0375 -5.4450 -5.4396 -5.3711 -5.3659 -4.6745 -4.6702 -4.6321 -4.6284 -2.4829 -2.4824 -2.4626 -2.4615 -2.2887 -2.2823 -2.2150 -2.2131 -1.9028 -1.8920 -1.8630 -1.8609 -1.7225 -1.6935 -1.6627 -1.6603 -1.6150 -1.6072 -1.5627 -1.5411 -0.4923 -0.4760 -0.4755 -0.4617 -0.3543 -0.3528 -0.3265 -0.2971 -0.2564 -0.2445 -0.2287 -0.2212 4.4055 4.4056 4.5579 4.5581 6.6015 6.6038 6.6795 6.6824 7.1985 7.1987 7.2691 7.2700 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 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 = 0.4000-0.8704-1.4754 ( 7952 PWs) bands (ev): -21.9354 -21.9354 -21.9267 -21.9267 -19.0579 -19.0579 -19.0479 -19.0478 -15.1382 -15.1381 -15.1374 -15.1371 -14.2886 -14.2886 -14.2796 -14.2794 -8.5479 -8.5469 -8.4050 -8.4046 -6.0193 -6.0165 -6.0064 -6.0052 -5.4600 -5.4574 -5.3843 -5.3774 -4.6542 -4.6519 -4.6365 -4.6334 -2.5134 -2.5066 -2.4641 -2.4580 -2.3243 -2.3133 -2.1380 -2.1300 -1.9803 -1.9708 -1.8845 -1.8804 -1.7634 -1.7532 -1.6539 -1.6266 -1.5694 -1.5583 -1.5019 -1.4743 -0.5039 -0.4992 -0.4889 -0.4661 -0.4204 -0.3864 -0.3345 -0.3150 -0.2569 -0.2481 -0.2395 -0.2066 4.4429 4.4448 4.5248 4.5320 6.6395 6.6478 6.6611 6.6709 7.0655 7.0722 7.2030 7.2056 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 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 = 0.4000-0.8704-1.0704 ( 7920 PWs) bands (ev): -21.9370 -21.9369 -21.9260 -21.9260 -19.0600 -19.0599 -19.0451 -19.0450 -15.1730 -15.1728 -15.1195 -15.1191 -14.2669 -14.2667 -14.2552 -14.2550 -8.6332 -8.6328 -8.4018 -8.4013 -6.1346 -6.1294 -6.0707 -6.0690 -5.4453 -5.4398 -5.3082 -5.3060 -4.6999 -4.6977 -4.6069 -4.6052 -2.4554 -2.4445 -2.3696 -2.3593 -2.2893 -2.2681 -2.1590 -2.1483 -2.0787 -2.0709 -1.9556 -1.9438 -1.7304 -1.7230 -1.5913 -1.5856 -1.4570 -1.4411 -1.3733 -1.3442 -0.5475 -0.5366 -0.4837 -0.4670 -0.4076 -0.4019 -0.3224 -0.2987 -0.2528 -0.2443 -0.1818 -0.1677 4.2781 4.2843 4.6291 4.6314 6.4192 6.4207 6.6416 6.6445 7.1103 7.1122 7.3808 7.3822 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 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 0.3573 ev ! total energy = -309.83346622 Ry Harris-Foulkes estimate = -309.83346622 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.46351825 Ry hartree contribution = 102.79397858 Ry xc contribution = -83.73226526 Ry ewald contribution = -173.43166129 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SxClOx2.save init_run : 21.94s CPU 31.04s WALL ( 1 calls) electrons : 869.37s CPU 882.67s WALL ( 1 calls) Called by init_run: wfcinit : 16.05s CPU 16.74s WALL ( 1 calls) potinit : 0.75s CPU 2.22s WALL ( 1 calls) Called by electrons: c_bands : 729.08s CPU 738.17s WALL ( 14 calls) sum_band : 129.17s CPU 130.97s WALL ( 14 calls) v_of_rho : 0.72s CPU 1.45s WALL ( 15 calls) v_h : 0.13s CPU 0.14s WALL ( 15 calls) v_xc : 0.58s CPU 1.05s WALL ( 15 calls) newd : 10.53s CPU 10.63s WALL ( 15 calls) mix_rho : 0.56s CPU 1.90s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.16s CPU 1.56s WALL ( 1827 calls) cegterg : 704.70s CPU 713.53s WALL ( 882 calls) Called by sum_band: sum_band:bec : 8.76s CPU 8.83s WALL ( 882 calls) addusdens : 4.35s CPU 4.36s WALL ( 14 calls) Called by *egterg: h_psi : 461.85s CPU 466.09s WALL ( 3699 calls) s_psi : 43.23s CPU 43.44s WALL ( 3699 calls) g_psi : 0.55s CPU 0.57s WALL ( 2754 calls) cdiaghg : 121.83s CPU 121.41s WALL ( 3636 calls) cegterg:over : 41.86s CPU 41.30s WALL ( 2754 calls) cegterg:upda : 12.16s CPU 12.94s WALL ( 2754 calls) cegterg:last : 6.54s CPU 6.83s WALL ( 926 calls) Called by h_psi: h_psi:vloc : 378.42s CPU 381.02s WALL ( 3699 calls) h_psi:vnl : 82.92s CPU 84.13s WALL ( 3699 calls) add_vuspsi : 33.78s CPU 34.99s WALL ( 3699 calls) General routines calbec : 65.93s CPU 65.99s WALL ( 4581 calls) fft : 1.22s CPU 3.51s WALL ( 449 calls) ffts : 0.11s CPU 0.11s WALL ( 116 calls) fftw : 414.03s CPU 411.03s WALL ( 889952 calls) interpolate : 0.34s CPU 0.35s WALL ( 116 calls) Parallel routines fft_scatter : 162.36s CPU 162.31s WALL ( 890517 calls) PWSCF : 15m 9.99s CPU 16m11.50s WALL This run was terminated on: 2:37: 2 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=