Program PWSCF v.5.4.0 starts on 21Mar2017 at 23:41:21 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 49 13 4315 4315 613 Max 50 50 14 4327 4327 623 Sum 3597 3597 985 311363 311363 44495 bravais-lattice index = 14 lattice parameter (alat) = 13.1020 a.u. unit-cell volume = 3220.5591 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.101954 celldm(2)= 1.000000 celldm(3)= 1.783578 celldm(4)= 0.189927 celldm(5)= 0.189927 celldm(6)= 0.569550 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.569550 0.821957 0.000000 ) a(3) = ( 0.338749 0.177399 1.742104 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.692920 -0.123888 ) b(2) = ( 0.000000 1.216609 -0.123888 ) b(3) = ( 0.000000 0.000000 0.574018 ) PseudoPot. # 1 for Cl read from file: /users/gautes/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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 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 and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1913395), wk = 0.0416667 k( 3) = ( 0.0000000 0.3041523 -0.0309720), wk = 0.0416667 k( 4) = ( 0.0000000 0.3041523 0.1603675), wk = 0.0416667 k( 5) = ( 0.0000000 0.3041523 -0.2223114), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6083046 0.0619439), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6083046 0.2532834), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1732300 -0.0309720), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1732300 0.1603675), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1732300 -0.2223114), wk = 0.0416667 k( 11) = ( 0.2500000 0.1309223 -0.0619439), wk = 0.0416667 k( 12) = ( 0.2500000 0.1309223 0.1293955), wk = 0.0416667 k( 13) = ( 0.2500000 0.1309223 -0.2532834), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7815345 0.0309720), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7815345 0.2223114), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7815345 -0.1603675), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4773822 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4773822 0.1913395), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4773822 -0.1913395), wk = 0.0416667 k( 20) = ( -0.5000000 0.3464599 0.0619439), wk = 0.0208333 k( 21) = ( -0.5000000 0.3464599 0.2532834), wk = 0.0416667 k( 22) = ( -0.5000000 0.6506122 0.0309720), wk = 0.0416667 k( 23) = ( -0.5000000 0.6506122 0.2223114), wk = 0.0416667 k( 24) = ( -0.5000000 0.6506122 -0.1603675), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2618447 0.1238878), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2618447 0.3152273), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 311363 G-vectors FFT dimensions: ( 75, 75, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.25 Mb ( 1102, 134) NL pseudopotentials 5.04 Mb ( 551, 600) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4325) G-vector shells 0.03 Mb ( 4226) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.01 Mb ( 1102, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.45 Mb ( 600, 2, 134) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 111.92237, renormalised to 112.00000 Starting wfc are 132 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 16.3 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.96E-04, avg # of iterations = 1.4 total cpu time spent up to now is 91.6 secs total energy = -534.83829453 Ry Harris-Foulkes estimate = -535.47079622 Ry estimated scf accuracy < 0.87715721 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 4.2 total cpu time spent up to now is 138.8 secs total energy = -534.99292907 Ry Harris-Foulkes estimate = -535.39781904 Ry estimated scf accuracy < 0.77840795 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 180.1 secs total energy = -535.17984263 Ry Harris-Foulkes estimate = -535.19124480 Ry estimated scf accuracy < 0.02473539 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.21E-05, avg # of iterations = 13.0 total cpu time spent up to now is 248.3 secs total energy = -535.18579209 Ry Harris-Foulkes estimate = -535.18618408 Ry estimated scf accuracy < 0.00117729 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.05E-06, avg # of iterations = 7.5 total cpu time spent up to now is 301.5 secs total energy = -535.18604823 Ry Harris-Foulkes estimate = -535.18624046 Ry estimated scf accuracy < 0.00040302 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 340.4 secs total energy = -535.18615853 Ry Harris-Foulkes estimate = -535.18616066 Ry estimated scf accuracy < 0.00002188 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 380.0 secs total energy = -535.18617266 Ry Harris-Foulkes estimate = -535.18616653 Ry estimated scf accuracy < 0.00000257 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 423.8 secs total energy = -535.18615676 Ry Harris-Foulkes estimate = -535.18617623 Ry estimated scf accuracy < 0.00000366 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 467.1 secs total energy = -535.18613426 Ry Harris-Foulkes estimate = -535.18616363 Ry estimated scf accuracy < 0.00000212 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 514.8 secs total energy = -535.18615369 Ry Harris-Foulkes estimate = -535.18615381 Ry estimated scf accuracy < 0.00000053 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 557.4 secs total energy = -535.18615297 Ry Harris-Foulkes estimate = -535.18615502 Ry estimated scf accuracy < 0.00000056 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 597.2 secs total energy = -535.18614747 Ry Harris-Foulkes estimate = -535.18615350 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 3.0 total cpu time spent up to now is 643.9 secs total energy = -535.18615123 Ry Harris-Foulkes estimate = -535.18615144 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 688.0 secs total energy = -535.18615138 Ry Harris-Foulkes estimate = -535.18615138 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.5 total cpu time spent up to now is 727.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38929 PWs) bands (ev): -15.9102 -15.9102 -15.9059 -15.9059 -13.2842 -13.2842 -13.2364 -13.2364 -11.9735 -11.9735 -11.8741 -11.8741 -11.8648 -11.8648 -11.8444 -11.8444 -11.8083 -11.8083 -11.7971 -11.7971 -11.3922 -11.3922 -11.3910 -11.3910 -11.3562 -11.3562 -11.3263 -11.3263 -6.3214 -6.3214 -6.2112 -6.2112 -4.7322 -4.7322 -4.7105 -4.7105 -3.4314 -3.4314 -3.3882 -3.3882 -3.3211 -3.3211 -3.2630 -3.2630 -2.5474 -2.5474 -2.4817 -2.4817 -2.3501 -2.3501 -2.2948 -2.2948 -2.1576 -2.1576 -2.0921 -2.0921 -0.5849 -0.5849 -0.5546 -0.5546 -0.5037 -0.5037 -0.2982 -0.2982 -0.1989 -0.1989 -0.1585 -0.1585 0.0862 0.0862 0.1940 0.1940 0.3381 0.3381 0.4366 0.4366 0.4645 0.4645 0.4993 0.4993 0.7160 0.7160 0.7582 0.7582 0.8067 0.8067 0.8991 0.8991 0.9806 0.9806 1.0089 1.0089 1.0765 1.0765 1.1035 1.1035 1.2026 1.2026 1.2648 1.2648 1.3021 1.3021 1.3135 1.3135 1.3299 1.3299 1.3653 1.3653 1.5253 1.5253 1.6379 1.6379 3.9464 3.9464 4.1209 4.1209 7.2977 7.2977 7.5115 7.5115 7.7426 7.7426 7.8849 7.8849 8.1245 8.1245 8.3314 8.3314 8.4313 8.4313 9.5371 9.5371 9.5759 9.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1913 ( 38925 PWs) bands (ev): -15.9092 -15.9092 -15.9070 -15.9070 -13.2729 -13.2729 -13.2490 -13.2490 -11.9446 -11.9424 -11.8898 -11.8838 -11.8648 -11.8615 -11.8555 -11.8494 -11.8139 -11.8133 -11.8062 -11.8058 -11.3862 -11.3862 -11.3836 -11.3836 -11.3544 -11.3542 -11.3375 -11.3373 -6.2934 -6.2933 -6.2383 -6.2382 -4.7277 -4.7261 -4.7168 -4.7152 -3.4175 -3.4167 -3.3957 -3.3956 -3.3144 -3.3095 -3.2847 -3.2813 -2.5208 -2.5194 -2.4851 -2.4823 -2.3162 -2.3152 -2.2922 -2.2916 -2.1958 -2.1933 -2.1518 -2.1516 -0.5403 -0.5401 -0.5304 -0.5286 -0.4714 -0.4711 -0.3471 -0.3449 -0.1916 -0.1883 -0.1743 -0.1706 0.1582 0.1595 0.1730 0.1739 0.3318 0.3321 0.3459 0.3466 0.5690 0.5707 0.5822 0.5836 0.7043 0.7050 0.7334 0.7363 0.7845 0.7866 0.8943 0.9030 0.9450 0.9478 0.9575 0.9612 1.0124 1.0151 1.0881 1.0931 1.2137 1.2200 1.2590 1.2599 1.3067 1.3162 1.3231 1.3268 1.3758 1.3793 1.3961 1.3967 1.5087 1.5110 1.5750 1.5765 4.0055 4.0059 4.0894 4.0898 7.3701 7.3721 7.4712 7.4752 7.8234 7.8242 7.9005 7.9070 8.0559 8.0644 8.1614 8.1682 8.6942 8.6955 9.1424 9.1430 9.5353 9.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3042-0.0310 ( 38932 PWs) bands (ev): -15.9076 -15.9076 -15.9041 -15.9041 -13.2492 -13.2491 -13.2103 -13.2103 -11.9542 -11.9513 -11.9244 -11.9218 -11.8960 -11.8914 -11.8585 -11.8533 -11.8429 -11.8396 -11.8129 -11.8105 -11.4041 -11.4040 -11.3868 -11.3866 -11.3633 -11.3631 -11.3337 -11.3336 -6.2490 -6.2487 -6.1583 -6.1580 -4.7217 -4.7186 -4.6983 -4.6963 -3.3935 -3.3895 -3.3520 -3.3496 -3.3254 -3.3213 -3.2773 -3.2747 -2.4918 -2.4853 -2.4310 -2.4222 -2.3047 -2.2939 -2.2547 -2.2469 -2.2018 -2.1866 -2.1377 -2.1330 -0.4700 -0.4657 -0.3902 -0.3859 -0.3544 -0.3432 -0.2948 -0.2932 -0.2516 -0.2505 -0.1735 -0.1698 0.0164 0.0193 0.0752 0.0809 0.1669 0.1757 0.3382 0.3428 0.5772 0.5818 0.6426 0.6547 0.6769 0.6828 0.7083 0.7159 0.7590 0.7639 0.7777 0.7872 0.8819 0.8847 0.8989 0.9139 0.9378 0.9422 1.0156 1.0321 1.0693 1.0770 1.1387 1.1403 1.2527 1.2664 1.3029 1.3078 1.3868 1.3951 1.4671 1.4800 1.5016 1.5094 1.5805 1.5871 4.0897 4.0904 4.1330 4.1337 7.3821 7.3957 7.5229 7.5351 7.8788 7.9087 7.9970 8.0085 8.0828 8.1183 8.2257 8.2334 8.9228 8.9246 9.3805 9.3817 9.4606 9.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3042 0.1604 ( 38900 PWs) bands (ev): -15.9069 -15.9069 -15.9049 -15.9049 -13.2429 -13.2428 -13.2172 -13.2172 -11.9528 -11.9491 -11.9175 -11.9112 -11.8989 -11.8926 -11.8706 -11.8640 -11.8446 -11.8429 -11.8048 -11.8027 -11.4001 -11.4000 -11.3923 -11.3923 -11.3703 -11.3703 -11.3272 -11.3271 -6.2428 -6.2426 -6.1633 -6.1630 -4.7202 -4.7186 -4.6993 -4.6976 -3.3897 -3.3867 -3.3582 -3.3522 -3.3197 -3.3163 -3.2821 -3.2807 -2.4790 -2.4718 -2.4473 -2.4378 -2.2981 -2.2887 -2.2614 -2.2578 -2.2258 -2.2167 -2.1076 -2.1009 -0.4835 -0.4805 -0.4013 -0.3989 -0.3588 -0.3517 -0.3101 -0.3084 -0.2590 -0.2572 -0.1535 -0.1478 0.0185 0.0195 0.1459 0.1528 0.1869 0.1897 0.3815 0.3868 0.5111 0.5203 0.6479 0.6545 0.6670 0.6791 0.7091 0.7219 0.7478 0.7583 0.7889 0.7961 0.8634 0.8723 0.8866 0.9006 0.9127 0.9258 0.9951 1.0054 1.0989 1.1015 1.1408 1.1462 1.2727 1.2785 1.3254 1.3281 1.3776 1.3889 1.4474 1.4607 1.5058 1.5111 1.5680 1.5746 4.0680 4.0687 4.1592 4.1602 7.3952 7.4091 7.5126 7.5212 7.8937 7.9155 7.9861 7.9937 8.0732 8.1006 8.2806 8.2841 9.0736 9.0762 9.3334 9.3361 9.4303 9.4351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3042-0.2223 ( 38926 PWs) bands (ev): -15.9066 -15.9066 -15.9051 -15.9051 -13.2369 -13.2368 -13.2236 -13.2235 -11.9392 -11.9358 -11.9259 -11.9204 -11.8945 -11.8896 -11.8695 -11.8659 -11.8467 -11.8446 -11.8129 -11.8106 -11.4001 -11.4001 -11.3876 -11.3874 -11.3583 -11.3581 -11.3421 -11.3418 -6.2094 -6.2089 -6.1971 -6.1968 -4.7205 -4.7186 -4.6988 -4.6978 -3.3880 -3.3839 -3.3572 -3.3562 -3.3227 -3.3138 -3.2800 -3.2776 -2.4833 -2.4803 -2.4385 -2.4366 -2.2940 -2.2848 -2.2484 -2.2407 -2.2059 -2.2009 -2.1573 -2.1496 -0.4496 -0.4477 -0.4308 -0.4275 -0.3905 -0.3878 -0.3080 -0.3027 -0.2136 -0.2122 -0.1540 -0.1507 0.0452 0.0505 0.1669 0.1721 0.2387 0.2455 0.2775 0.2869 0.5066 0.5073 0.6597 0.6682 0.6749 0.6833 0.6953 0.6991 0.7405 0.7521 0.7802 0.7852 0.8610 0.8703 0.8920 0.9097 0.9391 0.9578 0.9890 1.0022 1.0784 1.0853 1.1263 1.1282 1.2924 1.2973 1.3391 1.3449 1.3972 1.4116 1.4428 1.4514 1.5000 1.5101 1.5381 1.5509 4.0876 4.0887 4.1397 4.1409 7.4240 7.4302 7.5058 7.5166 7.9098 7.9321 7.9993 8.0186 8.1024 8.1155 8.1797 8.2023 9.0601 9.0617 9.3607 9.3632 9.3900 9.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6083 0.0619 ( 38926 PWs) bands (ev): -15.9050 -15.9050 -15.9024 -15.9024 -13.1993 -13.1993 -13.1942 -13.1942 -11.9916 -11.9916 -11.9519 -11.9519 -11.8965 -11.8965 -11.8773 -11.8773 -11.8562 -11.8562 -11.8212 -11.8212 -11.4166 -11.4166 -11.4027 -11.4027 -11.3519 -11.3519 -11.3422 -11.3422 -6.1459 -6.1459 -6.1345 -6.1345 -4.6992 -4.6992 -4.6949 -4.6949 -3.3600 -3.3600 -3.3487 -3.3487 -3.2819 -3.2819 -3.2786 -3.2786 -2.4609 -2.4609 -2.4156 -2.4156 -2.2585 -2.2585 -2.2168 -2.2168 -2.1515 -2.1515 -2.1131 -2.1131 -0.4806 -0.4806 -0.4289 -0.4289 -0.4023 -0.4023 -0.2125 -0.2125 -0.1364 -0.1364 -0.0044 -0.0044 0.0848 0.0848 0.1132 0.1132 0.2545 0.2545 0.3537 0.3537 0.3750 0.3750 0.4445 0.4445 0.5081 0.5081 0.6027 0.6027 0.6636 0.6636 0.7225 0.7225 0.7970 0.7970 0.8561 0.8561 0.8854 0.8854 0.9058 0.9058 1.0752 1.0752 1.1359 1.1359 1.3092 1.3092 1.3322 1.3322 1.4093 1.4093 1.4655 1.4655 1.4896 1.4896 1.5220 1.5220 4.1494 4.1494 4.1839 4.1839 7.4000 7.4000 7.5404 7.5404 7.9947 7.9947 8.0243 8.0243 8.2731 8.2731 8.3668 8.3668 9.1728 9.1728 9.1862 9.1862 9.4403 9.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6083 0.2533 ( 38945 PWs) bands (ev): -15.9044 -15.9044 -15.9030 -15.9030 -13.2031 -13.2031 -13.1902 -13.1902 -11.9984 -11.9981 -11.9685 -11.9679 -11.8952 -11.8919 -11.8665 -11.8632 -11.8563 -11.8550 -11.8076 -11.8060 -11.4201 -11.4200 -11.4071 -11.4071 -11.3675 -11.3673 -11.3268 -11.3267 -6.1701 -6.1699 -6.1088 -6.1086 -4.7063 -4.7054 -4.6896 -4.6886 -3.3752 -3.3734 -3.3408 -3.3377 -3.2974 -3.2958 -3.2588 -3.2559 -2.4878 -2.4836 -2.4158 -2.4112 -2.2888 -2.2784 -2.2078 -2.2035 -2.1491 -2.1463 -2.0665 -2.0608 -0.5471 -0.5450 -0.5068 -0.5061 -0.4228 -0.4208 -0.1821 -0.1814 -0.1517 -0.1501 0.0668 0.0693 0.1370 0.1390 0.2314 0.2378 0.2659 0.2764 0.3317 0.3412 0.3833 0.3937 0.4162 0.4223 0.4904 0.4939 0.5400 0.5460 0.6247 0.6307 0.7093 0.7165 0.7755 0.7797 0.8311 0.8331 0.9026 0.9066 0.9674 0.9684 1.0966 1.0994 1.1644 1.1682 1.2677 1.2684 1.3208 1.3242 1.3749 1.3775 1.4268 1.4291 1.4884 1.4911 1.5652 1.5659 4.1004 4.1006 4.2311 4.2313 7.3747 7.3789 7.5357 7.5451 7.9192 7.9356 8.1086 8.1214 8.2758 8.2795 8.4214 8.4298 9.0023 9.0038 9.3483 9.3490 9.4491 9.4520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1732-0.0310 ( 38932 PWs) bands (ev): -15.9076 -15.9076 -15.9041 -15.9041 -13.2492 -13.2491 -13.2103 -13.2103 -11.9541 -11.9513 -11.9244 -11.9218 -11.8960 -11.8914 -11.8585 -11.8533 -11.8429 -11.8396 -11.8129 -11.8105 -11.4041 -11.4040 -11.3868 -11.3866 -11.3633 -11.3631 -11.3337 -11.3336 -6.2490 -6.2487 -6.1583 -6.1580 -4.7217 -4.7186 -4.6983 -4.6963 -3.3936 -3.3895 -3.3520 -3.3496 -3.3254 -3.3213 -3.2773 -3.2747 -2.4918 -2.4853 -2.4310 -2.4222 -2.3047 -2.2939 -2.2547 -2.2469 -2.2018 -2.1866 -2.1377 -2.1330 -0.4700 -0.4657 -0.3902 -0.3859 -0.3544 -0.3432 -0.2948 -0.2932 -0.2516 -0.2505 -0.1735 -0.1698 0.0164 0.0193 0.0752 0.0809 0.1669 0.1757 0.3382 0.3428 0.5772 0.5818 0.6426 0.6547 0.6769 0.6828 0.7083 0.7159 0.7590 0.7639 0.7777 0.7872 0.8819 0.8847 0.8989 0.9139 0.9378 0.9422 1.0156 1.0321 1.0693 1.0770 1.1387 1.1403 1.2527 1.2664 1.3029 1.3077 1.3868 1.3951 1.4671 1.4800 1.5016 1.5094 1.5805 1.5871 4.0897 4.0904 4.1329 4.1337 7.3821 7.3957 7.5229 7.5351 7.8788 7.9087 7.9970 8.0085 8.0828 8.1183 8.2257 8.2334 8.9228 8.9246 9.3805 9.3817 9.4606 9.4723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1732 0.1604 ( 38900 PWs) bands (ev): -15.9069 -15.9069 -15.9049 -15.9049 -13.2429 -13.2428 -13.2172 -13.2172 -11.9528 -11.9491 -11.9175 -11.9112 -11.8989 -11.8926 -11.8706 -11.8640 -11.8446 -11.8429 -11.8048 -11.8027 -11.4001 -11.4000 -11.3923 -11.3923 -11.3703 -11.3703 -11.3272 -11.3271 -6.2428 -6.2426 -6.1633 -6.1630 -4.7202 -4.7185 -4.6993 -4.6975 -3.3897 -3.3867 -3.3582 -3.3522 -3.3197 -3.3163 -3.2821 -3.2807 -2.4790 -2.4718 -2.4473 -2.4378 -2.2981 -2.2887 -2.2614 -2.2578 -2.2258 -2.2167 -2.1076 -2.1009 -0.4835 -0.4805 -0.4013 -0.3989 -0.3588 -0.3517 -0.3101 -0.3084 -0.2590 -0.2572 -0.1535 -0.1478 0.0185 0.0195 0.1459 0.1528 0.1869 0.1897 0.3815 0.3868 0.5111 0.5203 0.6479 0.6545 0.6670 0.6791 0.7091 0.7219 0.7478 0.7583 0.7889 0.7961 0.8634 0.8723 0.8866 0.9006 0.9127 0.9258 0.9951 1.0054 1.0989 1.1015 1.1408 1.1462 1.2727 1.2785 1.3254 1.3281 1.3776 1.3889 1.4474 1.4607 1.5058 1.5111 1.5680 1.5746 4.0680 4.0687 4.1592 4.1602 7.3952 7.4091 7.5126 7.5212 7.8937 7.9155 7.9861 7.9937 8.0732 8.1006 8.2806 8.2841 9.0736 9.0762 9.3334 9.3361 9.4303 9.4351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1732-0.2223 ( 38926 PWs) bands (ev): -15.9066 -15.9066 -15.9051 -15.9051 -13.2369 -13.2368 -13.2236 -13.2235 -11.9392 -11.9357 -11.9259 -11.9204 -11.8945 -11.8896 -11.8695 -11.8659 -11.8467 -11.8446 -11.8129 -11.8106 -11.4001 -11.4001 -11.3876 -11.3874 -11.3583 -11.3581 -11.3421 -11.3418 -6.2094 -6.2089 -6.1971 -6.1968 -4.7206 -4.7186 -4.6988 -4.6977 -3.3880 -3.3839 -3.3572 -3.3562 -3.3227 -3.3138 -3.2800 -3.2776 -2.4833 -2.4803 -2.4385 -2.4366 -2.2940 -2.2848 -2.2484 -2.2407 -2.2059 -2.2009 -2.1573 -2.1496 -0.4496 -0.4477 -0.4308 -0.4275 -0.3905 -0.3878 -0.3080 -0.3027 -0.2136 -0.2122 -0.1540 -0.1507 0.0452 0.0505 0.1669 0.1721 0.2387 0.2455 0.2775 0.2869 0.5066 0.5073 0.6597 0.6682 0.6749 0.6833 0.6953 0.6991 0.7405 0.7521 0.7802 0.7852 0.8610 0.8703 0.8919 0.9097 0.9391 0.9578 0.9890 1.0022 1.0784 1.0853 1.1263 1.1282 1.2924 1.2973 1.3391 1.3449 1.3971 1.4116 1.4428 1.4514 1.5000 1.5101 1.5381 1.5508 4.0876 4.0887 4.1397 4.1409 7.4240 7.4303 7.5058 7.5166 7.9098 7.9321 7.9993 8.0186 8.1024 8.1155 8.1797 8.2023 9.0601 9.0617 9.3608 9.3633 9.3905 9.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1309-0.0619 ( 38938 PWs) bands (ev): -15.9079 -15.9079 -15.9046 -15.9046 -13.2630 -13.2630 -13.2142 -13.2142 -11.9681 -11.9670 -11.9030 -11.9020 -11.8957 -11.8954 -11.8560 -11.8558 -11.8343 -11.8319 -11.8083 -11.8082 -11.3791 -11.3790 -11.3749 -11.3747 -11.3675 -11.3675 -11.3504 -11.3503 -6.2478 -6.2477 -6.1545 -6.1544 -4.7142 -4.7130 -4.6953 -4.6939 -3.3818 -3.3813 -3.3466 -3.3432 -3.2833 -3.2825 -3.2668 -3.2637 -2.4926 -2.4894 -2.4367 -2.4336 -2.2938 -2.2901 -2.2792 -2.2787 -2.2080 -2.2033 -2.1526 -2.1519 -0.5180 -0.5174 -0.4418 -0.4377 -0.3941 -0.3885 -0.3081 -0.3073 -0.2503 -0.2502 -0.1203 -0.1177 0.0630 0.0677 0.1173 0.1186 0.2097 0.2119 0.3589 0.3607 0.4918 0.4932 0.5057 0.5075 0.6299 0.6345 0.7471 0.7536 0.7795 0.7959 0.8041 0.8258 0.8720 0.8726 0.8958 0.8958 0.9314 0.9325 1.0435 1.0524 1.0985 1.0993 1.1085 1.1102 1.2239 1.2274 1.2781 1.2787 1.3514 1.3524 1.3737 1.3759 1.5323 1.5326 1.5770 1.5770 4.1404 4.1406 4.1629 4.1639 7.5241 7.5348 7.5689 7.5741 7.9692 7.9732 8.0569 8.0664 8.1099 8.1154 8.1821 8.1858 8.9470 8.9502 9.1915 9.1948 9.4019 9.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1309 0.1294 ( 38939 PWs) bands (ev): -15.9074 -15.9074 -15.9052 -15.9052 -13.2543 -13.2543 -13.2239 -13.2239 -11.9472 -11.9449 -11.9059 -11.9034 -11.8989 -11.8955 -11.8690 -11.8636 -11.8326 -11.8316 -11.8179 -11.8166 -11.3983 -11.3982 -11.3695 -11.3694 -11.3569 -11.3569 -11.3454 -11.3454 -6.2433 -6.2430 -6.1591 -6.1588 -4.7133 -4.7129 -4.6958 -4.6932 -3.3756 -3.3749 -3.3474 -3.3441 -3.2870 -3.2832 -3.2737 -3.2690 -2.4880 -2.4847 -2.4394 -2.4333 -2.3184 -2.3164 -2.2766 -2.2756 -2.2124 -2.2116 -2.1331 -2.1251 -0.5543 -0.5537 -0.4175 -0.4173 -0.3360 -0.3338 -0.2474 -0.2449 -0.1985 -0.1940 -0.1580 -0.1542 0.0237 0.0262 0.0761 0.0808 0.1916 0.1939 0.2713 0.2738 0.5291 0.5312 0.5505 0.5572 0.6266 0.6334 0.6803 0.6845 0.7691 0.7718 0.8219 0.8241 0.8669 0.8693 0.8905 0.8913 0.9320 0.9368 1.0109 1.0121 1.1085 1.1100 1.1757 1.1772 1.2597 1.2610 1.2843 1.2938 1.3458 1.3568 1.3956 1.3957 1.4907 1.4933 1.5788 1.5800 4.1199 4.1205 4.1910 4.1911 7.4402 7.4418 7.5884 7.6031 7.9302 7.9414 8.0655 8.0675 8.1615 8.1723 8.2078 8.2172 9.0078 9.0127 9.2954 9.2977 9.5000 9.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1309-0.2533 ( 38921 PWs) bands (ev): -15.9068 -15.9068 -15.9057 -15.9057 -13.2485 -13.2485 -13.2302 -13.2301 -11.9364 -11.9327 -11.9173 -11.9122 -11.8898 -11.8834 -11.8723 -11.8679 -11.8521 -11.8511 -11.8049 -11.8042 -11.3971 -11.3971 -11.3695 -11.3695 -11.3585 -11.3585 -11.3463 -11.3460 -6.2053 -6.2051 -6.1961 -6.1960 -4.7135 -4.7117 -4.6960 -4.6948 -3.3732 -3.3716 -3.3441 -3.3430 -3.2867 -3.2841 -3.2791 -3.2761 -2.4776 -2.4763 -2.4442 -2.4434 -2.2915 -2.2893 -2.2771 -2.2741 -2.2331 -2.2226 -2.1590 -2.1462 -0.5151 -0.5147 -0.4509 -0.4507 -0.3576 -0.3574 -0.3107 -0.3076 -0.1821 -0.1799 -0.1513 -0.1459 0.0560 0.0581 0.1700 0.1700 0.1924 0.1970 0.2891 0.2935 0.5058 0.5079 0.6035 0.6081 0.6254 0.6280 0.7254 0.7328 0.7583 0.7644 0.8021 0.8083 0.8330 0.8336 0.8479 0.8484 0.8871 0.8888 0.9985 1.0057 1.1177 1.1216 1.1449 1.1470 1.2830 1.2870 1.3139 1.3186 1.3528 1.3553 1.3908 1.3954 1.4989 1.5001 1.5380 1.5410 4.1135 4.1135 4.2073 4.2080 7.4582 7.4733 7.5890 7.6037 7.9575 7.9591 8.0514 8.0565 8.1494 8.1560 8.2260 8.2280 9.1066 9.1138 9.2144 9.2157 9.3777 9.3811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7815 0.0310 ( 38921 PWs) bands (ev): -15.9054 -15.9054 -15.9028 -15.9028 -13.2232 -13.2231 -13.1896 -13.1896 -11.9626 -11.9614 -11.9427 -11.9392 -11.9166 -11.9138 -11.8976 -11.8956 -11.8457 -11.8385 -11.8298 -11.8230 -11.3965 -11.3963 -11.3863 -11.3861 -11.3580 -11.3579 -11.3515 -11.3513 -6.1598 -6.1594 -6.1152 -6.1148 -4.7014 -4.6985 -4.6843 -4.6835 -3.3591 -3.3562 -3.3104 -3.3072 -3.2825 -3.2797 -3.2573 -3.2552 -2.4726 -2.4650 -2.4147 -2.4068 -2.2905 -2.2790 -2.2353 -2.2286 -2.1881 -2.1843 -2.1125 -2.1054 -0.5006 -0.4997 -0.3436 -0.3392 -0.3307 -0.3239 -0.2812 -0.2779 -0.1744 -0.1696 -0.1208 -0.1167 0.0418 0.0459 0.0907 0.0980 0.1569 0.1642 0.2820 0.2845 0.4507 0.4535 0.5102 0.5153 0.5723 0.5799 0.6155 0.6216 0.7166 0.7244 0.7811 0.7898 0.8053 0.8129 0.8483 0.8570 0.8863 0.8958 0.9161 0.9279 0.9426 0.9471 1.0082 1.0137 1.2432 1.2518 1.3009 1.3032 1.3723 1.3747 1.4268 1.4296 1.4877 1.4972 1.5413 1.5508 4.1336 4.1344 4.2811 4.2817 7.4887 7.4984 7.6300 7.6507 7.9688 7.9889 8.1268 8.1480 8.2499 8.2609 8.3607 8.3717 9.2132 9.2178 9.3763 9.3806 9.4343 9.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7815 0.2223 ( 38898 PWs) bands (ev): -15.9049 -15.9049 -15.9033 -15.9033 -13.2183 -13.2182 -13.1948 -13.1948 -11.9626 -11.9607 -11.9404 -11.9386 -11.9118 -11.9077 -11.8933 -11.8893 -11.8525 -11.8474 -11.8350 -11.8307 -11.3881 -11.3877 -11.3820 -11.3817 -11.3695 -11.3694 -11.3507 -11.3504 -6.1664 -6.1661 -6.1092 -6.1089 -4.7008 -4.6977 -4.6849 -4.6828 -3.3468 -3.3410 -3.3158 -3.3149 -3.2892 -3.2854 -3.2594 -3.2568 -2.4501 -2.4415 -2.4332 -2.4262 -2.2745 -2.2637 -2.2442 -2.2382 -2.1751 -2.1704 -2.1334 -2.1291 -0.4894 -0.4881 -0.3950 -0.3932 -0.2944 -0.2899 -0.2249 -0.2220 -0.2034 -0.1988 -0.1730 -0.1663 0.0431 0.0467 0.0770 0.0802 0.1276 0.1316 0.3542 0.3549 0.4303 0.4336 0.5210 0.5315 0.5868 0.5892 0.6795 0.6930 0.7136 0.7258 0.7506 0.7570 0.7998 0.8088 0.8240 0.8283 0.8754 0.8780 0.9136 0.9294 0.9426 0.9467 1.0051 1.0176 1.2652 1.2726 1.3079 1.3131 1.3704 1.3779 1.4442 1.4540 1.4772 1.4842 1.5137 1.5209 4.1929 4.1937 4.2145 4.2150 7.5409 7.5518 7.5879 7.6018 7.9726 7.9865 8.1192 8.1337 8.2572 8.2722 8.3362 8.3510 9.2166 9.2184 9.4742 9.4778 9.5489 9.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7815-0.1604 ( 38911 PWs) bands (ev): -15.9046 -15.9046 -15.9036 -15.9036 -13.2118 -13.2118 -13.2016 -13.2016 -11.9629 -11.9614 -11.9419 -11.9366 -11.9207 -11.9144 -11.8807 -11.8781 -11.8616 -11.8599 -11.8225 -11.8217 -11.4027 -11.4024 -11.3866 -11.3864 -11.3621 -11.3619 -11.3425 -11.3423 -6.1443 -6.1438 -6.1304 -6.1300 -4.7022 -4.6990 -4.6838 -4.6824 -3.3592 -3.3552 -3.3077 -3.3046 -3.2837 -3.2805 -3.2598 -3.2588 -2.4714 -2.4703 -2.4200 -2.4111 -2.2885 -2.2829 -2.2432 -2.2380 -2.1865 -2.1829 -2.0922 -2.0883 -0.4627 -0.4613 -0.3833 -0.3814 -0.3439 -0.3415 -0.2887 -0.2862 -0.2260 -0.2190 -0.1084 -0.1066 0.0664 0.0680 0.1085 0.1094 0.1675 0.1692 0.3128 0.3174 0.4533 0.4565 0.5273 0.5347 0.5751 0.5899 0.6586 0.6655 0.6985 0.7040 0.7524 0.7593 0.7985 0.8005 0.8157 0.8231 0.8530 0.8608 0.9479 0.9500 0.9714 0.9746 0.9860 0.9905 1.2680 1.2749 1.3036 1.3069 1.3825 1.3902 1.4228 1.4298 1.4707 1.4780 1.5279 1.5352 4.1342 4.1349 4.2795 4.2800 7.4779 7.4850 7.6264 7.6429 7.9463 7.9696 8.1598 8.1701 8.2435 8.2563 8.3881 8.3913 9.3242 9.3290 9.3950 9.4061 9.4373 9.4549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4774 0.0000 ( 38877 PWs) bands (ev): -15.9050 -15.9050 -15.9024 -15.9024 -13.2018 -13.2017 -13.1918 -13.1918 -11.9716 -11.9693 -11.9590 -11.9562 -11.9090 -11.9081 -11.8800 -11.8760 -11.8617 -11.8589 -11.8268 -11.8244 -11.3963 -11.3962 -11.3924 -11.3923 -11.3846 -11.3845 -11.3343 -11.3341 -6.1657 -6.1653 -6.1154 -6.1150 -4.7138 -4.7104 -4.6818 -4.6802 -3.3724 -3.3694 -3.3434 -3.3376 -3.2936 -3.2873 -3.2694 -3.2661 -2.4701 -2.4585 -2.4026 -2.3881 -2.2890 -2.2725 -2.2279 -2.2104 -2.1517 -2.1506 -2.1180 -2.1131 -0.5167 -0.5149 -0.3154 -0.3070 -0.2813 -0.2649 -0.2330 -0.2145 -0.1996 -0.1963 -0.0839 -0.0786 -0.0162 -0.0043 0.0908 0.1012 0.1360 0.1402 0.3299 0.3347 0.4080 0.4149 0.4733 0.4762 0.5963 0.6099 0.6470 0.6479 0.6880 0.7133 0.7650 0.7764 0.8376 0.8437 0.8590 0.8658 0.8954 0.8964 0.9433 0.9481 0.9785 0.9857 1.0078 1.0122 1.3035 1.3119 1.3375 1.3436 1.4144 1.4203 1.4446 1.4493 1.4695 1.4779 1.5631 1.5645 4.1199 4.1203 4.2094 4.2096 7.4638 7.4772 7.5547 7.5766 7.8870 7.9156 8.0792 8.0964 8.1802 8.2079 8.2888 8.2989 9.1206 9.1218 9.2456 9.2468 9.4569 9.4604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4774 0.1913 ( 38902 PWs) bands (ev): -15.9044 -15.9044 -15.9030 -15.9030 -13.1993 -13.1992 -13.1943 -13.1942 -11.9764 -11.9741 -11.9695 -11.9668 -11.9019 -11.8991 -11.8746 -11.8713 -11.8528 -11.8520 -11.8301 -11.8281 -11.3978 -11.3978 -11.3960 -11.3958 -11.3708 -11.3705 -11.3456 -11.3453 -6.1532 -6.1528 -6.1280 -6.1276 -4.7127 -4.7110 -4.6815 -4.6807 -3.3760 -3.3733 -3.3373 -3.3332 -3.2872 -3.2851 -3.2705 -3.2677 -2.4631 -2.4556 -2.4136 -2.4064 -2.2757 -2.2678 -2.2223 -2.2160 -2.1512 -2.1411 -2.1225 -2.1157 -0.5001 -0.4982 -0.4134 -0.4112 -0.3471 -0.3451 -0.2995 -0.2974 -0.1600 -0.1519 -0.0646 -0.0600 0.1332 0.1419 0.1703 0.1816 0.2149 0.2236 0.2974 0.3003 0.3951 0.3998 0.4233 0.4272 0.5957 0.6146 0.6350 0.6568 0.6879 0.6931 0.7544 0.7613 0.8064 0.8127 0.8510 0.8616 0.8989 0.9050 0.9527 0.9569 1.0029 1.0101 1.0274 1.0318 1.3017 1.3089 1.3261 1.3310 1.3914 1.3959 1.4244 1.4266 1.5057 1.5086 1.5436 1.5455 4.1384 4.1389 4.1830 4.1835 7.4959 7.5023 7.5424 7.5581 7.9409 7.9555 8.0365 8.0455 8.2144 8.2225 8.2744 8.2887 9.1096 9.1104 9.2597 9.2622 9.3774 9.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4774-0.1913 ( 38902 PWs) bands (ev): -15.9044 -15.9044 -15.9030 -15.9030 -13.1993 -13.1992 -13.1943 -13.1942 -11.9764 -11.9741 -11.9695 -11.9668 -11.9019 -11.8991 -11.8746 -11.8713 -11.8528 -11.8520 -11.8301 -11.8281 -11.3978 -11.3978 -11.3960 -11.3958 -11.3708 -11.3705 -11.3456 -11.3453 -6.1532 -6.1528 -6.1280 -6.1276 -4.7127 -4.7110 -4.6815 -4.6807 -3.3761 -3.3733 -3.3373 -3.3332 -3.2873 -3.2851 -3.2705 -3.2677 -2.4631 -2.4556 -2.4136 -2.4064 -2.2757 -2.2678 -2.2223 -2.2160 -2.1512 -2.1411 -2.1225 -2.1157 -0.5001 -0.4982 -0.4134 -0.4112 -0.3471 -0.3451 -0.2995 -0.2974 -0.1600 -0.1519 -0.0646 -0.0600 0.1332 0.1419 0.1703 0.1816 0.2149 0.2236 0.2974 0.3003 0.3951 0.3998 0.4233 0.4272 0.5957 0.6146 0.6350 0.6568 0.6879 0.6931 0.7544 0.7613 0.8064 0.8126 0.8510 0.8616 0.8989 0.9050 0.9527 0.9569 1.0029 1.0101 1.0273 1.0318 1.3017 1.3089 1.3261 1.3310 1.3914 1.3959 1.4244 1.4266 1.5057 1.5086 1.5436 1.5455 4.1384 4.1389 4.1830 4.1835 7.4959 7.5023 7.5424 7.5581 7.9409 7.9555 8.0365 8.0455 8.2144 8.2225 8.2744 8.2887 9.1096 9.1104 9.2597 9.2622 9.3774 9.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3465 0.0619 ( 38926 PWs) bands (ev): -15.9050 -15.9050 -15.9024 -15.9024 -13.1993 -13.1993 -13.1942 -13.1942 -11.9916 -11.9916 -11.9519 -11.9519 -11.8965 -11.8965 -11.8773 -11.8773 -11.8562 -11.8562 -11.8212 -11.8212 -11.4166 -11.4166 -11.4027 -11.4027 -11.3519 -11.3519 -11.3422 -11.3422 -6.1459 -6.1459 -6.1345 -6.1345 -4.6993 -4.6993 -4.6949 -4.6949 -3.3600 -3.3600 -3.3487 -3.3487 -3.2819 -3.2819 -3.2786 -3.2786 -2.4609 -2.4609 -2.4156 -2.4156 -2.2585 -2.2585 -2.2168 -2.2168 -2.1515 -2.1515 -2.1131 -2.1131 -0.4806 -0.4806 -0.4289 -0.4289 -0.4023 -0.4023 -0.2125 -0.2125 -0.1364 -0.1364 -0.0044 -0.0044 0.0848 0.0848 0.1132 0.1132 0.2545 0.2545 0.3537 0.3537 0.3750 0.3750 0.4445 0.4445 0.5081 0.5081 0.6027 0.6027 0.6636 0.6636 0.7225 0.7225 0.7970 0.7970 0.8561 0.8561 0.8854 0.8854 0.9058 0.9058 1.0752 1.0752 1.1359 1.1359 1.3092 1.3092 1.3322 1.3322 1.4093 1.4093 1.4655 1.4655 1.4896 1.4896 1.5220 1.5220 4.1494 4.1494 4.1839 4.1839 7.4000 7.4000 7.5404 7.5404 7.9947 7.9947 8.0243 8.0243 8.2731 8.2731 8.3668 8.3668 9.1728 9.1728 9.1863 9.1863 9.4404 9.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3465 0.2533 ( 38945 PWs) bands (ev): -15.9044 -15.9044 -15.9030 -15.9030 -13.2031 -13.2031 -13.1902 -13.1902 -11.9984 -11.9981 -11.9685 -11.9679 -11.8952 -11.8919 -11.8665 -11.8632 -11.8563 -11.8550 -11.8076 -11.8060 -11.4201 -11.4201 -11.4071 -11.4071 -11.3675 -11.3673 -11.3268 -11.3267 -6.1701 -6.1699 -6.1088 -6.1086 -4.7063 -4.7054 -4.6896 -4.6886 -3.3752 -3.3734 -3.3409 -3.3376 -3.2974 -3.2958 -3.2588 -3.2559 -2.4878 -2.4836 -2.4158 -2.4112 -2.2888 -2.2784 -2.2078 -2.2035 -2.1491 -2.1463 -2.0665 -2.0608 -0.5471 -0.5450 -0.5068 -0.5061 -0.4228 -0.4208 -0.1821 -0.1814 -0.1517 -0.1501 0.0668 0.0693 0.1370 0.1390 0.2314 0.2378 0.2659 0.2764 0.3317 0.3412 0.3833 0.3937 0.4162 0.4223 0.4904 0.4939 0.5400 0.5460 0.6247 0.6308 0.7093 0.7165 0.7755 0.7797 0.8311 0.8331 0.9026 0.9066 0.9674 0.9684 1.0966 1.0994 1.1644 1.1682 1.2677 1.2684 1.3208 1.3242 1.3749 1.3775 1.4268 1.4291 1.4884 1.4911 1.5652 1.5659 4.1004 4.1006 4.2310 4.2313 7.3747 7.3789 7.5357 7.5451 7.9192 7.9356 8.1086 8.1213 8.2758 8.2795 8.4214 8.4298 9.0023 9.0038 9.3483 9.3490 9.4489 9.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6506 0.0310 ( 38921 PWs) bands (ev): -15.9054 -15.9054 -15.9028 -15.9028 -13.2232 -13.2231 -13.1896 -13.1896 -11.9626 -11.9614 -11.9427 -11.9392 -11.9166 -11.9138 -11.8976 -11.8956 -11.8457 -11.8385 -11.8298 -11.8230 -11.3965 -11.3963 -11.3863 -11.3861 -11.3580 -11.3579 -11.3515 -11.3513 -6.1598 -6.1594 -6.1152 -6.1148 -4.7015 -4.6985 -4.6843 -4.6835 -3.3591 -3.3562 -3.3104 -3.3072 -3.2825 -3.2798 -3.2573 -3.2552 -2.4726 -2.4649 -2.4147 -2.4068 -2.2905 -2.2790 -2.2353 -2.2286 -2.1881 -2.1843 -2.1125 -2.1054 -0.5006 -0.4997 -0.3436 -0.3392 -0.3307 -0.3239 -0.2812 -0.2779 -0.1744 -0.1696 -0.1208 -0.1167 0.0418 0.0459 0.0907 0.0980 0.1569 0.1642 0.2820 0.2845 0.4507 0.4535 0.5102 0.5153 0.5723 0.5799 0.6155 0.6216 0.7166 0.7244 0.7811 0.7898 0.8053 0.8129 0.8482 0.8570 0.8863 0.8957 0.9160 0.9279 0.9426 0.9471 1.0082 1.0137 1.2432 1.2518 1.3009 1.3032 1.3723 1.3747 1.4268 1.4296 1.4877 1.4972 1.5413 1.5508 4.1336 4.1344 4.2811 4.2817 7.4887 7.4984 7.6300 7.6507 7.9688 7.9889 8.1268 8.1480 8.2499 8.2609 8.3607 8.3717 9.2132 9.2178 9.3763 9.3806 9.4343 9.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6506 0.2223 ( 38898 PWs) bands (ev): -15.9049 -15.9049 -15.9033 -15.9033 -13.2183 -13.2182 -13.1948 -13.1948 -11.9626 -11.9607 -11.9404 -11.9386 -11.9118 -11.9077 -11.8933 -11.8893 -11.8525 -11.8474 -11.8350 -11.8307 -11.3881 -11.3877 -11.3820 -11.3817 -11.3695 -11.3694 -11.3507 -11.3504 -6.1664 -6.1661 -6.1092 -6.1089 -4.7008 -4.6977 -4.6849 -4.6828 -3.3468 -3.3409 -3.3157 -3.3150 -3.2892 -3.2853 -3.2594 -3.2568 -2.4501 -2.4415 -2.4332 -2.4262 -2.2745 -2.2637 -2.2442 -2.2382 -2.1751 -2.1704 -2.1334 -2.1291 -0.4894 -0.4881 -0.3950 -0.3932 -0.2944 -0.2899 -0.2249 -0.2220 -0.2034 -0.1988 -0.1730 -0.1663 0.0431 0.0467 0.0770 0.0802 0.1276 0.1316 0.3542 0.3549 0.4303 0.4336 0.5210 0.5315 0.5869 0.5892 0.6795 0.6930 0.7136 0.7258 0.7506 0.7570 0.7998 0.8088 0.8240 0.8283 0.8754 0.8780 0.9136 0.9294 0.9426 0.9467 1.0051 1.0176 1.2652 1.2726 1.3079 1.3131 1.3704 1.3779 1.4442 1.4540 1.4772 1.4842 1.5137 1.5209 4.1930 4.1937 4.2145 4.2150 7.5409 7.5518 7.5879 7.6018 7.9726 7.9865 8.1192 8.1337 8.2572 8.2722 8.3362 8.3510 9.2166 9.2184 9.4742 9.4778 9.5489 9.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6506-0.1604 ( 38911 PWs) bands (ev): -15.9046 -15.9046 -15.9036 -15.9036 -13.2118 -13.2118 -13.2016 -13.2016 -11.9629 -11.9614 -11.9419 -11.9366 -11.9207 -11.9144 -11.8806 -11.8781 -11.8616 -11.8600 -11.8225 -11.8217 -11.4027 -11.4024 -11.3866 -11.3864 -11.3621 -11.3619 -11.3425 -11.3423 -6.1443 -6.1438 -6.1304 -6.1300 -4.7023 -4.6989 -4.6838 -4.6824 -3.3592 -3.3552 -3.3077 -3.3046 -3.2837 -3.2805 -3.2598 -3.2589 -2.4714 -2.4702 -2.4200 -2.4111 -2.2885 -2.2829 -2.2432 -2.2380 -2.1865 -2.1829 -2.0922 -2.0883 -0.4627 -0.4613 -0.3833 -0.3814 -0.3439 -0.3415 -0.2887 -0.2862 -0.2260 -0.2190 -0.1084 -0.1066 0.0664 0.0680 0.1085 0.1094 0.1675 0.1692 0.3128 0.3174 0.4533 0.4565 0.5273 0.5347 0.5751 0.5899 0.6586 0.6655 0.6985 0.7040 0.7524 0.7593 0.7985 0.8005 0.8157 0.8231 0.8530 0.8608 0.9479 0.9500 0.9714 0.9746 0.9860 0.9905 1.2680 1.2749 1.3036 1.3069 1.3825 1.3902 1.4228 1.4298 1.4707 1.4780 1.5279 1.5352 4.1342 4.1349 4.2795 4.2800 7.4779 7.4850 7.6264 7.6429 7.9463 7.9696 8.1598 8.1701 8.2435 8.2563 8.3881 8.3913 9.3242 9.3290 9.3950 9.4061 9.4373 9.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2618 0.1239 ( 38896 PWs) bands (ev): -15.9056 -15.9056 -15.9033 -15.9033 -13.2404 -13.2404 -13.1908 -13.1908 -11.9853 -11.9853 -11.9559 -11.9559 -11.9047 -11.9047 -11.8773 -11.8773 -11.8265 -11.8265 -11.8036 -11.8036 -11.4161 -11.4161 -11.3710 -11.3710 -11.3650 -11.3650 -11.3378 -11.3378 -6.1728 -6.1728 -6.0969 -6.0969 -4.6901 -4.6901 -4.6846 -4.6846 -3.3308 -3.3308 -3.3168 -3.3168 -3.2613 -3.2613 -3.2249 -3.2249 -2.4813 -2.4813 -2.4176 -2.4176 -2.3049 -2.3049 -2.2483 -2.2483 -2.1985 -2.1985 -2.0785 -2.0785 -0.6016 -0.6016 -0.5324 -0.5324 -0.3649 -0.3649 -0.2219 -0.2219 -0.2139 -0.2139 0.0068 0.0068 0.2060 0.2060 0.2836 0.2836 0.3017 0.3017 0.3415 0.3415 0.3506 0.3506 0.4130 0.4130 0.4358 0.4358 0.5319 0.5319 0.5857 0.5857 0.6428 0.6428 0.6943 0.6943 0.8511 0.8511 0.9516 0.9516 0.9722 0.9722 1.0586 1.0586 1.1030 1.1030 1.1932 1.1932 1.2347 1.2347 1.3110 1.3110 1.3832 1.3832 1.5026 1.5026 1.5626 1.5626 4.1513 4.1513 4.3551 4.3551 7.4682 7.4682 7.7556 7.7556 8.0647 8.0647 8.2336 8.2336 8.3238 8.3238 8.4467 8.4467 9.0412 9.0412 9.2299 9.2299 9.6324 9.6324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2618 0.3152 ( 38901 PWs) bands (ev): -15.9051 -15.9051 -15.9039 -15.9039 -13.2286 -13.2285 -13.2038 -13.2038 -11.9671 -11.9656 -11.9542 -11.9532 -11.8993 -11.8966 -11.8718 -11.8701 -11.8472 -11.8462 -11.8249 -11.8237 -11.4017 -11.4016 -11.3793 -11.3792 -11.3573 -11.3573 -11.3438 -11.3438 -6.1547 -6.1544 -6.1168 -6.1164 -4.6889 -4.6874 -4.6862 -4.6847 -3.3261 -3.3254 -3.3171 -3.3162 -3.2565 -3.2543 -3.2367 -3.2348 -2.4629 -2.4578 -2.4296 -2.4268 -2.2874 -2.2873 -2.2484 -2.2435 -2.2026 -2.1968 -2.1286 -2.1186 -0.5408 -0.5404 -0.4386 -0.4369 -0.4224 -0.4211 -0.2540 -0.2518 -0.1291 -0.1269 -0.0309 -0.0302 0.1016 0.1024 0.1680 0.1702 0.2805 0.2841 0.2860 0.2894 0.3701 0.3735 0.3899 0.3927 0.5123 0.5177 0.5948 0.5977 0.6230 0.6253 0.6667 0.6730 0.7115 0.7185 0.8219 0.8238 0.8728 0.8736 0.9083 0.9116 1.0822 1.0827 1.1235 1.1245 1.2514 1.2556 1.3033 1.3044 1.3291 1.3301 1.3736 1.3803 1.4964 1.4989 1.5155 1.5174 4.1994 4.1998 4.3005 4.3010 7.5219 7.5285 7.6660 7.6704 8.0778 8.0826 8.1466 8.1502 8.3401 8.3476 8.3978 8.4069 9.2258 9.2291 9.4359 9.4371 9.4522 9.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.2604 ev ! total energy = -535.18615144 Ry Harris-Foulkes estimate = -535.18615140 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.77318705 Ry hartree contribution = 89.58837934 Ry xc contribution = -167.45509883 Ry ewald contribution = -368.54624491 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsSbCl6.save init_run : 21.61s CPU 13.86s WALL ( 1 calls) electrons : 985.48s CPU 712.55s WALL ( 1 calls) Called by init_run: wfcinit : 19.08s CPU 12.02s WALL ( 1 calls) potinit : 0.24s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 777.36s CPU 601.46s WALL ( 16 calls) sum_band : 190.04s CPU 98.24s WALL ( 16 calls) v_of_rho : 0.80s CPU 0.41s WALL ( 16 calls) v_h : 0.08s CPU 0.04s WALL ( 16 calls) v_xc : 0.72s CPU 0.37s WALL ( 16 calls) newd : 17.02s CPU 11.12s WALL ( 16 calls) mix_rho : 0.83s CPU 0.43s WALL ( 16 calls) Called by c_bands: init_us_2 : 6.02s CPU 3.21s WALL ( 858 calls) cegterg : 684.49s CPU 553.81s WALL ( 416 calls) Called by sum_band: sum_band:bec : 23.27s CPU 11.80s WALL ( 416 calls) addusdens : 4.65s CPU 3.03s WALL ( 16 calls) Called by *egterg: h_psi : 489.01s CPU 357.51s WALL ( 1985 calls) s_psi : 40.94s CPU 40.81s WALL ( 1985 calls) g_psi : 0.73s CPU 0.68s WALL ( 1543 calls) cdiaghg : 86.44s CPU 86.67s WALL ( 1933 calls) cegterg:over : 29.15s CPU 29.15s WALL ( 1543 calls) cegterg:upda : 23.81s CPU 23.83s WALL ( 1543 calls) cegterg:last : 8.28s CPU 8.26s WALL ( 416 calls) cdiaghg:chol : 3.60s CPU 3.60s WALL ( 1933 calls) cdiaghg:inve : 2.66s CPU 2.79s WALL ( 1933 calls) cdiaghg:para : 6.19s CPU 6.10s WALL ( 3866 calls) Called by h_psi: h_psi:vloc : 399.92s CPU 270.08s WALL ( 1985 calls) h_psi:vnl : 86.87s CPU 85.63s WALL ( 1985 calls) add_vuspsi : 44.17s CPU 44.01s WALL ( 1985 calls) General routines calbec : 84.31s CPU 62.75s WALL ( 2401 calls) fft : 2.26s CPU 1.18s WALL ( 306 calls) fftw : 494.45s CPU 315.39s WALL ( 718148 calls) Parallel routines fft_scatter : 272.87s CPU 197.98s WALL ( 718454 calls) PWSCF : 17m16.22s CPU 12m39.94s WALL This run was terminated on: 23:54: 1 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=