Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31:47 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 175 175 46 20119 20119 2724 Max 176 176 47 20126 20126 2729 Sum 6309 6309 1675 724381 724381 98151 bravais-lattice index = 14 lattice parameter (alat) = 11.9412 a.u. unit-cell volume = 7494.6738 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 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)= 11.941179 celldm(2)= 1.739991 celldm(3)= 2.529672 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.739991 0.000000 ) a(3) = ( 0.000000 0.000000 2.529672 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.574716 -0.000000 ) b(3) = ( 0.000000 0.000000 0.395308 ) PseudoPot. # 1 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. # 2 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 Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8699953 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2648362 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8699953 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2648362 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8699953 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2648362 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8699953 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2648362 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1317694), wk = 0.0444444 k( 3) = ( 0.0000000 0.1915719 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1915719 0.1317694), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1317694), wk = 0.0888889 k( 7) = ( 0.2000000 0.1915719 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1915719 0.1317694), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1317694), wk = 0.0888889 k( 11) = ( 0.4000000 0.1915719 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1915719 0.1317694), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 724381 G-vectors FFT dimensions: ( 72, 120, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 16.86 Mb ( 5022, 220) NL pseudopotentials 48.43 Mb ( 2511, 1264) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.15 Mb ( 20121) G-vector shells 0.08 Mb ( 9931) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 67.43 Mb ( 5022, 880) Each subspace H/S matrix 0.74 Mb ( 220, 220) Each matrix 8.49 Mb ( 1264, 2, 220) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 183.38430, renormalised to 184.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 35.2 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 185.7 secs total energy = -789.81391793 Ry Harris-Foulkes estimate = -791.89293522 Ry estimated scf accuracy < 2.79186164 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 5.4 total cpu time spent up to now is 340.6 secs total energy = -790.02473458 Ry Harris-Foulkes estimate = -791.62258820 Ry estimated scf accuracy < 3.25121188 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.4 total cpu time spent up to now is 457.8 secs total energy = -790.86476912 Ry Harris-Foulkes estimate = -791.01380311 Ry estimated scf accuracy < 0.38262630 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 6.8 total cpu time spent up to now is 586.0 secs total energy = -790.92533619 Ry Harris-Foulkes estimate = -790.93323759 Ry estimated scf accuracy < 0.02606841 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 12.0 total cpu time spent up to now is 744.5 secs total energy = -790.92936784 Ry Harris-Foulkes estimate = -790.92985896 Ry estimated scf accuracy < 0.00257606 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 6.2 total cpu time spent up to now is 886.2 secs total energy = -790.92982178 Ry Harris-Foulkes estimate = -790.93029333 Ry estimated scf accuracy < 0.00114828 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 995.5 secs total energy = -790.93008641 Ry Harris-Foulkes estimate = -790.93014281 Ry estimated scf accuracy < 0.00017257 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1109.0 secs total energy = -790.93011632 Ry Harris-Foulkes estimate = -790.93012285 Ry estimated scf accuracy < 0.00001599 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1261.7 secs total energy = -790.93012543 Ry Harris-Foulkes estimate = -790.93012560 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1408.0 secs total energy = -790.93012573 Ry Harris-Foulkes estimate = -790.93012580 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.6 total cpu time spent up to now is 1515.1 secs total energy = -790.93012576 Ry Harris-Foulkes estimate = -790.93012578 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1637.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 90441 PWs) bands (ev): -15.8569 -15.8569 -15.8514 -15.8514 -15.8414 -15.8414 -15.8385 -15.8385 -15.4660 -15.4660 -15.4480 -15.4480 -15.4415 -15.4415 -15.3874 -15.3874 -15.3660 -15.3660 -15.3098 -15.3098 -15.3087 -15.3087 -15.2827 -15.2827 -15.1209 -15.1209 -15.1167 -15.1167 -15.0258 -15.0258 -15.0248 -15.0248 -4.7200 -4.7200 -4.7050 -4.7050 -4.6804 -4.6804 -4.6633 -4.6633 -4.4715 -4.4715 -4.4572 -4.4572 -4.4055 -4.4055 -4.3852 -4.3852 -4.3703 -4.3703 -4.3428 -4.3428 -4.3394 -4.3394 -4.2470 -4.2470 -4.2311 -4.2311 -4.2222 -4.2222 -3.9151 -3.9151 -3.8395 -3.8395 -3.4121 -3.4121 -3.3576 -3.3576 -3.3473 -3.3473 -3.3183 -3.3183 -3.3049 -3.3049 -3.2890 -3.2890 -3.2560 -3.2560 -3.2264 -3.2264 -3.2142 -3.2142 -3.1735 -3.1735 -3.1681 -3.1681 -3.1418 -3.1418 -3.0814 -3.0814 -3.0144 -3.0144 -2.9553 -2.9553 -2.9519 -2.9519 -2.8403 -2.8403 -2.8318 -2.8318 -2.7845 -2.7845 -2.7729 -2.7729 -2.7076 -2.7076 -2.6165 -2.6165 -2.5724 -2.5724 -2.5349 -2.5349 -2.4949 -2.4949 -2.4866 -2.4866 -2.4354 -2.4354 -2.3169 -2.3169 -2.2936 -2.2936 -2.2756 -2.2756 -2.1432 -2.1432 -2.1317 -2.1317 -2.0651 -2.0651 -2.0534 -2.0534 -1.8720 -1.8720 -1.8565 -1.8565 -0.8143 -0.8143 -0.8003 -0.8003 -0.7908 -0.7908 -0.6593 -0.6593 3.8284 3.8284 4.1017 4.1017 4.1355 4.1355 4.1717 4.1717 4.4967 4.4967 4.6130 4.6130 4.6252 4.6252 4.6779 4.6779 4.9162 4.9162 4.9756 4.9756 5.0448 5.0448 5.0570 5.0570 5.4438 5.4438 5.6021 5.6021 5.6785 5.6785 5.7454 5.7454 5.8313 5.8313 5.8534 5.8534 5.9371 5.9371 5.9840 5.9840 6.4769 6.4769 7.0754 7.0754 7.2902 7.2902 7.3141 7.3141 7.4174 7.4174 7.4416 7.4416 7.6131 7.6131 7.8934 7.8934 7.9159 7.9159 8.0519 8.0519 8.0635 8.0635 8.1033 8.1033 8.2775 8.2775 8.3505 8.3505 8.3702 8.3702 8.4341 8.4341 8.4676 8.4677 8.4853 8.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1318 ( 90458 PWs) bands (ev): -15.8556 -15.8556 -15.8528 -15.8528 -15.8407 -15.8407 -15.8392 -15.8392 -15.4643 -15.4643 -15.4581 -15.4581 -15.4252 -15.4252 -15.4031 -15.4031 -15.3506 -15.3506 -15.3289 -15.3289 -15.2944 -15.2944 -15.2856 -15.2856 -15.1198 -15.1198 -15.1177 -15.1177 -15.0255 -15.0255 -15.0251 -15.0251 -4.7099 -4.7099 -4.6946 -4.6946 -4.6900 -4.6900 -4.6737 -4.6737 -4.4648 -4.4648 -4.4571 -4.4571 -4.4014 -4.4014 -4.3914 -4.3914 -4.3643 -4.3643 -4.3525 -4.3525 -4.3220 -4.3220 -4.2825 -4.2825 -4.2234 -4.2234 -4.2208 -4.2208 -3.8950 -3.8950 -3.8575 -3.8575 -3.4068 -3.4068 -3.3729 -3.3729 -3.3369 -3.3369 -3.3237 -3.3237 -3.2963 -3.2963 -3.2878 -3.2878 -3.2700 -3.2700 -3.2499 -3.2499 -3.1834 -3.1834 -3.1772 -3.1772 -3.1379 -3.1379 -3.1171 -3.1171 -3.0965 -3.0965 -3.0505 -3.0505 -2.9749 -2.9749 -2.9216 -2.9216 -2.8751 -2.8751 -2.8143 -2.8143 -2.7810 -2.7810 -2.7376 -2.7376 -2.6968 -2.6968 -2.6042 -2.6042 -2.6028 -2.6028 -2.5762 -2.5762 -2.5094 -2.5094 -2.4952 -2.4952 -2.3683 -2.3683 -2.3340 -2.3340 -2.2852 -2.2852 -2.2712 -2.2712 -2.1516 -2.1516 -2.1374 -2.1374 -2.0634 -2.0634 -2.0572 -2.0572 -1.8660 -1.8660 -1.8585 -1.8585 -0.8171 -0.8171 -0.8074 -0.8074 -0.7561 -0.7561 -0.6932 -0.6932 3.9200 3.9200 4.0925 4.0925 4.1282 4.1282 4.1439 4.1439 4.5141 4.5141 4.5798 4.5798 4.6261 4.6261 4.6572 4.6572 4.9346 4.9346 4.9669 4.9669 5.0412 5.0412 5.0497 5.0497 5.5086 5.5086 5.6029 5.6029 5.6648 5.6648 5.6819 5.6819 5.8705 5.8705 5.8838 5.8838 5.9263 5.9263 5.9590 5.9590 6.5175 6.5175 6.8247 6.8247 7.0328 7.0328 7.1171 7.1171 7.5746 7.5746 7.6669 7.6669 7.7992 7.7992 7.8494 7.8494 7.8545 7.8545 8.0727 8.0727 8.1064 8.1064 8.2608 8.2608 8.3189 8.3189 8.3921 8.3921 8.4385 8.4386 8.4629 8.4630 8.5031 8.5032 8.5514 8.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1916-0.0000 ( 90485 PWs) bands (ev): -15.8544 -15.8544 -15.8510 -15.8510 -15.8424 -15.8424 -15.8404 -15.8404 -15.4587 -15.4587 -15.4464 -15.4464 -15.4336 -15.4336 -15.4031 -15.4031 -15.3568 -15.3568 -15.3296 -15.3296 -15.3067 -15.3067 -15.2952 -15.2952 -15.0910 -15.0910 -15.0882 -15.0882 -15.0451 -15.0451 -15.0437 -15.0437 -4.7182 -4.7182 -4.7113 -4.7113 -4.6743 -4.6743 -4.6663 -4.6663 -4.4543 -4.4543 -4.4359 -4.4359 -4.4219 -4.4219 -4.3941 -4.3941 -4.3784 -4.3784 -4.3601 -4.3601 -4.3217 -4.3217 -4.2770 -4.2770 -4.1409 -4.1409 -4.1235 -4.1235 -3.9831 -3.9831 -3.9299 -3.9299 -3.3965 -3.3965 -3.3760 -3.3760 -3.3626 -3.3626 -3.3490 -3.3490 -3.2880 -3.2880 -3.2664 -3.2664 -3.2610 -3.2610 -3.2269 -3.2269 -3.2091 -3.2091 -3.1742 -3.1742 -3.1406 -3.1406 -3.1227 -3.1227 -3.0524 -3.0524 -3.0361 -3.0361 -2.9656 -2.9656 -2.9420 -2.9420 -2.8887 -2.8887 -2.8737 -2.8737 -2.7950 -2.7950 -2.7786 -2.7786 -2.7531 -2.7531 -2.7000 -2.7000 -2.5928 -2.5928 -2.5467 -2.5467 -2.5127 -2.5127 -2.4828 -2.4828 -2.4111 -2.4111 -2.3951 -2.3951 -2.2811 -2.2811 -2.2307 -2.2307 -2.1684 -2.1684 -2.1385 -2.1385 -1.9540 -1.9540 -1.9206 -1.9206 -1.8460 -1.8460 -1.8217 -1.8217 -0.8092 -0.8092 -0.8060 -0.8060 -0.7497 -0.7497 -0.6876 -0.6876 3.9063 3.9063 4.0460 4.0460 4.1218 4.1218 4.1531 4.1531 4.4817 4.4817 4.5408 4.5408 4.5899 4.5899 4.6369 4.6369 4.9013 4.9013 4.9137 4.9137 5.0065 5.0065 5.0296 5.0296 5.4614 5.4614 5.5255 5.5255 5.6131 5.6131 5.6447 5.6447 5.8273 5.8273 5.8536 5.8536 5.9834 5.9834 6.0203 6.0203 6.7687 6.7687 7.1576 7.1576 7.2569 7.2569 7.3762 7.3762 7.6597 7.6597 7.6984 7.6984 7.7073 7.7073 7.7598 7.7598 7.8293 7.8293 7.9829 7.9829 8.0097 8.0097 8.0702 8.0702 8.1510 8.1510 8.2104 8.2104 8.2187 8.2187 8.3026 8.3026 8.3169 8.3169 8.5987 8.5996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1916 0.1318 ( 90504 PWs) bands (ev): -15.8534 -15.8534 -15.8517 -15.8517 -15.8421 -15.8421 -15.8411 -15.8411 -15.4575 -15.4575 -15.4527 -15.4527 -15.4231 -15.4231 -15.4092 -15.4092 -15.3510 -15.3510 -15.3381 -15.3381 -15.3018 -15.3018 -15.2967 -15.2967 -15.0903 -15.0903 -15.0889 -15.0889 -15.0448 -15.0448 -15.0440 -15.0440 -4.7100 -4.7100 -4.7047 -4.7047 -4.6802 -4.6802 -4.6744 -4.6744 -4.4478 -4.4478 -4.4383 -4.4383 -4.4164 -4.4164 -4.4032 -4.4032 -4.3709 -4.3709 -4.3617 -4.3617 -4.3166 -4.3166 -4.2935 -4.2935 -4.1371 -4.1371 -4.1277 -4.1277 -3.9702 -3.9702 -3.9435 -3.9435 -3.3952 -3.3952 -3.3826 -3.3826 -3.3543 -3.3543 -3.3438 -3.3438 -3.3026 -3.3026 -3.2856 -3.2856 -3.2600 -3.2600 -3.2437 -3.2437 -3.1646 -3.1646 -3.1472 -3.1472 -3.1309 -3.1309 -3.1170 -3.1170 -3.0778 -3.0778 -3.0374 -3.0374 -3.0068 -3.0068 -2.9541 -2.9541 -2.8750 -2.8750 -2.8434 -2.8434 -2.7826 -2.7826 -2.7627 -2.7627 -2.7527 -2.7527 -2.7259 -2.7259 -2.5843 -2.5843 -2.5557 -2.5557 -2.5056 -2.5056 -2.4833 -2.4833 -2.4246 -2.4246 -2.4110 -2.4110 -2.2549 -2.2549 -2.2278 -2.2278 -2.1677 -2.1677 -2.1494 -2.1494 -1.9463 -1.9463 -1.9300 -1.9300 -1.8382 -1.8382 -1.8264 -1.8264 -0.8088 -0.8088 -0.8040 -0.8040 -0.7405 -0.7405 -0.7084 -0.7084 3.9824 3.9824 4.0882 4.0882 4.1102 4.1102 4.1285 4.1285 4.4840 4.4840 4.5358 4.5358 4.5519 4.5519 4.5961 4.5961 4.9015 4.9015 4.9072 4.9072 4.9967 4.9967 5.0109 5.0109 5.5307 5.5307 5.5823 5.5823 5.6564 5.6564 5.6715 5.6715 5.8238 5.8238 5.8501 5.8501 5.9328 5.9328 5.9651 5.9651 6.7356 6.7356 6.9301 6.9301 7.0781 7.0781 7.1514 7.1514 7.7234 7.7234 7.7537 7.7537 7.7848 7.7848 7.8610 7.8610 7.9376 7.9376 7.9813 7.9813 8.1008 8.1008 8.1125 8.1125 8.2076 8.2076 8.2870 8.2870 8.2967 8.2967 8.4070 8.4070 8.4376 8.4376 8.5045 8.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 90570 PWs) bands (ev): -15.8539 -15.8539 -15.8490 -15.8490 -15.8415 -15.8415 -15.8387 -15.8387 -15.4539 -15.4539 -15.4338 -15.4338 -15.4331 -15.4331 -15.3874 -15.3874 -15.3514 -15.3514 -15.3123 -15.3123 -15.2951 -15.2951 -15.2769 -15.2769 -15.1362 -15.1362 -15.1318 -15.1318 -15.0489 -15.0489 -15.0476 -15.0476 -4.7240 -4.7240 -4.7114 -4.7114 -4.6781 -4.6781 -4.6657 -4.6657 -4.5205 -4.5205 -4.4786 -4.4786 -4.4343 -4.4343 -4.4144 -4.4144 -4.3906 -4.3906 -4.3536 -4.3536 -4.3408 -4.3408 -4.3081 -4.3081 -4.1680 -4.1680 -4.1001 -4.1001 -3.9862 -3.9862 -3.9416 -3.9416 -3.4266 -3.4266 -3.3657 -3.3657 -3.3547 -3.3547 -3.3331 -3.3331 -3.2886 -3.2886 -3.2871 -3.2871 -3.2697 -3.2697 -3.2124 -3.2124 -3.2040 -3.2040 -3.1810 -3.1810 -3.1581 -3.1581 -3.1448 -3.1448 -3.0652 -3.0652 -2.9795 -2.9795 -2.9472 -2.9472 -2.8979 -2.8979 -2.8392 -2.8392 -2.8036 -2.8036 -2.7780 -2.7780 -2.7521 -2.7521 -2.7202 -2.7202 -2.6340 -2.6340 -2.6007 -2.6007 -2.5432 -2.5432 -2.5130 -2.5130 -2.4794 -2.4794 -2.4537 -2.4537 -2.3905 -2.3905 -2.2817 -2.2817 -2.2042 -2.2042 -2.1450 -2.1450 -2.0926 -2.0926 -1.9476 -1.9476 -1.9297 -1.9297 -1.8767 -1.8767 -1.8570 -1.8570 -0.8165 -0.8165 -0.8097 -0.8097 -0.7815 -0.7815 -0.6861 -0.6861 3.9070 3.9070 4.1304 4.1304 4.1562 4.1562 4.1994 4.1994 4.5322 4.5322 4.6127 4.6127 4.6295 4.6295 4.7202 4.7202 4.9210 4.9210 4.9542 4.9542 4.9987 4.9987 5.0721 5.0721 5.4928 5.4928 5.5687 5.5687 5.6495 5.6495 5.7646 5.7646 5.7969 5.7969 5.8235 5.8235 5.9254 5.9254 6.0153 6.0153 6.8343 6.8343 7.1617 7.1617 7.2839 7.2839 7.3233 7.3233 7.4901 7.4901 7.7022 7.7022 7.9217 7.9217 7.9232 7.9232 7.9832 7.9832 7.9892 7.9892 8.0473 8.0473 8.1199 8.1199 8.3410 8.3410 8.3566 8.3566 8.3910 8.3910 8.4150 8.4150 8.4399 8.4399 8.5188 8.5188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.2000-0.0000 0.1318 ( 90598 PWs) bands (ev): -15.8527 -15.8527 -15.8503 -15.8503 -15.8408 -15.8408 -15.8394 -15.8394 -15.4521 -15.4521 -15.4457 -15.4457 -15.4162 -15.4162 -15.3978 -15.3978 -15.3414 -15.3414 -15.3239 -15.3239 -15.2873 -15.2873 -15.2796 -15.2796 -15.1351 -15.1351 -15.1329 -15.1329 -15.0486 -15.0486 -15.0479 -15.0479 -4.7130 -4.7130 -4.7012 -4.7012 -4.6890 -4.6890 -4.6772 -4.6772 -4.5134 -4.5134 -4.4647 -4.4647 -4.4437 -4.4437 -4.4237 -4.4237 -4.3827 -4.3827 -4.3634 -4.3634 -4.3340 -4.3340 -4.3167 -4.3167 -4.1745 -4.1745 -4.0949 -4.0949 -3.9765 -3.9765 -3.9536 -3.9536 -3.4200 -3.4200 -3.3770 -3.3770 -3.3606 -3.3606 -3.3264 -3.3264 -3.2892 -3.2892 -3.2800 -3.2800 -3.2708 -3.2708 -3.2328 -3.2328 -3.1856 -3.1856 -3.1790 -3.1790 -3.1464 -3.1464 -3.1351 -3.1351 -3.0666 -3.0666 -3.0252 -3.0252 -2.9184 -2.9184 -2.8911 -2.8911 -2.8390 -2.8390 -2.7899 -2.7899 -2.7814 -2.7814 -2.7586 -2.7586 -2.7107 -2.7107 -2.6380 -2.6380 -2.5983 -2.5983 -2.5694 -2.5694 -2.5143 -2.5143 -2.4790 -2.4790 -2.4345 -2.4345 -2.4003 -2.4003 -2.2577 -2.2577 -2.2175 -2.2175 -2.1495 -2.1495 -2.1007 -2.1007 -1.9480 -1.9480 -1.9240 -1.9240 -1.8776 -1.8776 -1.8580 -1.8580 -0.8257 -0.8257 -0.7970 -0.7970 -0.7634 -0.7634 -0.7130 -0.7130 3.9891 3.9891 4.1360 4.1360 4.1508 4.1508 4.1636 4.1636 4.5262 4.5262 4.5662 4.5662 4.6626 4.6626 4.7067 4.7067 4.9397 4.9397 4.9680 4.9680 4.9958 4.9958 5.0413 5.0413 5.5426 5.5426 5.5691 5.5691 5.6194 5.6194 5.7155 5.7155 5.7811 5.7811 5.8389 5.8389 5.9460 5.9460 6.0606 6.0606 6.8223 6.8223 6.9918 6.9918 7.1226 7.1226 7.2294 7.2294 7.4769 7.4769 7.7485 7.7485 7.9172 7.9172 7.9784 7.9784 8.0056 8.0056 8.0808 8.0808 8.1392 8.1392 8.2899 8.2899 8.3112 8.3112 8.3892 8.3892 8.4274 8.4274 8.4433 8.4433 8.5127 8.5127 8.5362 8.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1916-0.0000 ( 90539 PWs) bands (ev): -15.8519 -15.8519 -15.8490 -15.8490 -15.8421 -15.8421 -15.8402 -15.8402 -15.4480 -15.4480 -15.4380 -15.4380 -15.4216 -15.4216 -15.3984 -15.3984 -15.3422 -15.3422 -15.3155 -15.3155 -15.3079 -15.3079 -15.2922 -15.2922 -15.1084 -15.1084 -15.1053 -15.1053 -15.0664 -15.0664 -15.0647 -15.0647 -4.7220 -4.7220 -4.7118 -4.7118 -4.6760 -4.6760 -4.6668 -4.6668 -4.4860 -4.4860 -4.4545 -4.4545 -4.4392 -4.4392 -4.4046 -4.4046 -4.3713 -4.3713 -4.3626 -4.3626 -4.3317 -4.3317 -4.3007 -4.3007 -4.1512 -4.1512 -4.1002 -4.1002 -4.0400 -4.0400 -4.0112 -4.0112 -3.4131 -3.4131 -3.3893 -3.3893 -3.3632 -3.3632 -3.3561 -3.3561 -3.2879 -3.2879 -3.2849 -3.2849 -3.2538 -3.2538 -3.2189 -3.2189 -3.1989 -3.1989 -3.1736 -3.1736 -3.1420 -3.1420 -3.0952 -3.0952 -3.0756 -3.0756 -2.9888 -2.9888 -2.9641 -2.9641 -2.9140 -2.9140 -2.8493 -2.8493 -2.8359 -2.8359 -2.7911 -2.7911 -2.7691 -2.7691 -2.7122 -2.7122 -2.6715 -2.6715 -2.6138 -2.6138 -2.5696 -2.5696 -2.5356 -2.5356 -2.4780 -2.4780 -2.4637 -2.4637 -2.4104 -2.4104 -2.2412 -2.2412 -2.1802 -2.1802 -2.1411 -2.1411 -2.1031 -2.1031 -1.8994 -1.8994 -1.8736 -1.8736 -1.8322 -1.8322 -1.8148 -1.8148 -0.8110 -0.8110 -0.8064 -0.8064 -0.7557 -0.7557 -0.7073 -0.7073 3.9646 3.9646 4.0793 4.0793 4.1552 4.1552 4.1848 4.1848 4.4843 4.4843 4.5252 4.5252 4.5877 4.5877 4.6213 4.6213 4.9283 4.9283 4.9802 4.9802 5.0112 5.0112 5.0591 5.0591 5.4733 5.4733 5.4996 5.4996 5.6620 5.6620 5.7001 5.7001 5.8147 5.8147 5.8258 5.8258 5.9691 5.9691 6.0129 6.0129 7.0196 7.0196 7.2729 7.2729 7.2996 7.2996 7.4755 7.4755 7.5257 7.5257 7.6683 7.6683 7.8326 7.8326 7.8519 7.8519 7.9596 7.9596 8.0120 8.0120 8.0546 8.0546 8.0714 8.0714 8.1472 8.1472 8.2428 8.2428 8.2512 8.2512 8.3895 8.3895 8.3998 8.3998 8.6131 8.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1916 0.1318 ( 90526 PWs) bands (ev): -15.8510 -15.8510 -15.8495 -15.8495 -15.8418 -15.8418 -15.8408 -15.8408 -15.4469 -15.4469 -15.4426 -15.4426 -15.4137 -15.4137 -15.4028 -15.4028 -15.3377 -15.3377 -15.3261 -15.3261 -15.2999 -15.2999 -15.2940 -15.2940 -15.1076 -15.1076 -15.1061 -15.1061 -15.0660 -15.0660 -15.0651 -15.0651 -4.7127 -4.7127 -4.7047 -4.7047 -4.6834 -4.6834 -4.6758 -4.6758 -4.4812 -4.4812 -4.4509 -4.4509 -4.4345 -4.4345 -4.4100 -4.4100 -4.3721 -4.3721 -4.3646 -4.3646 -4.3279 -4.3279 -4.3114 -4.3114 -4.1538 -4.1538 -4.0956 -4.0956 -4.0384 -4.0384 -4.0184 -4.0184 -3.4108 -3.4108 -3.3966 -3.3966 -3.3640 -3.3640 -3.3405 -3.3405 -3.3004 -3.3004 -3.2837 -3.2837 -3.2545 -3.2545 -3.2350 -3.2350 -3.1877 -3.1877 -3.1611 -3.1611 -3.1413 -3.1413 -3.1160 -3.1160 -3.0431 -3.0431 -3.0065 -3.0065 -2.9551 -2.9551 -2.9304 -2.9304 -2.8427 -2.8427 -2.8241 -2.8241 -2.7840 -2.7840 -2.7535 -2.7535 -2.7112 -2.7112 -2.6872 -2.6872 -2.6091 -2.6091 -2.5785 -2.5785 -2.5298 -2.5298 -2.4949 -2.4949 -2.4506 -2.4506 -2.4225 -2.4225 -2.2223 -2.2223 -2.1916 -2.1916 -2.1422 -2.1422 -2.1081 -2.1081 -1.8946 -1.8946 -1.8762 -1.8762 -1.8294 -1.8294 -1.8188 -1.8188 -0.8122 -0.8122 -0.7984 -0.7984 -0.7505 -0.7505 -0.7246 -0.7246 4.0348 4.0348 4.1169 4.1169 4.1484 4.1484 4.1588 4.1588 4.4826 4.4826 4.5256 4.5256 4.5439 4.5439 4.5844 4.5844 4.9389 4.9389 4.9672 4.9672 5.0205 5.0205 5.0478 5.0478 5.5342 5.5342 5.5522 5.5522 5.6422 5.6422 5.6848 5.6848 5.7972 5.7972 5.8504 5.8504 5.9440 5.9440 6.0150 6.0150 6.9392 6.9392 7.0388 7.0388 7.2029 7.2029 7.2806 7.2806 7.5857 7.5857 7.6938 7.6938 7.8122 7.8122 7.9027 7.9027 8.0069 8.0069 8.0906 8.0906 8.1175 8.1175 8.2433 8.2433 8.2702 8.2702 8.3013 8.3013 8.3530 8.3530 8.4405 8.4405 8.4770 8.4770 8.5642 8.5643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 90624 PWs) bands (ev): -15.8477 -15.8477 -15.8440 -15.8440 -15.8430 -15.8430 -15.8401 -15.8401 -15.4263 -15.4263 -15.4172 -15.4172 -15.4112 -15.4112 -15.3996 -15.3996 -15.3111 -15.3111 -15.3041 -15.3041 -15.2808 -15.2808 -15.2733 -15.2733 -15.1491 -15.1491 -15.1451 -15.1451 -15.1047 -15.1047 -15.1024 -15.1024 -4.7272 -4.7272 -4.7192 -4.7192 -4.6771 -4.6771 -4.6727 -4.6727 -4.5464 -4.5464 -4.4938 -4.4938 -4.4427 -4.4427 -4.4138 -4.4138 -4.4038 -4.4038 -4.3834 -4.3834 -4.3429 -4.3429 -4.3248 -4.3248 -4.1623 -4.1623 -4.1377 -4.1377 -4.0929 -4.0929 -4.0703 -4.0703 -3.4154 -3.4154 -3.3830 -3.3830 -3.3748 -3.3748 -3.3602 -3.3602 -3.2973 -3.2973 -3.2853 -3.2853 -3.2575 -3.2575 -3.2223 -3.2223 -3.1943 -3.1943 -3.1904 -3.1904 -3.1261 -3.1261 -3.1107 -3.1107 -3.0434 -3.0434 -2.9972 -2.9972 -2.9053 -2.9053 -2.8693 -2.8693 -2.8599 -2.8599 -2.8025 -2.8025 -2.7372 -2.7372 -2.6963 -2.6963 -2.6659 -2.6659 -2.6054 -2.6054 -2.5937 -2.5937 -2.5499 -2.5499 -2.4876 -2.4876 -2.4780 -2.4780 -2.4569 -2.4569 -2.4158 -2.4158 -2.1925 -2.1925 -2.1461 -2.1461 -2.0994 -2.0994 -2.0672 -2.0672 -1.9606 -1.9606 -1.8792 -1.8792 -1.8370 -1.8370 -1.8014 -1.8014 -0.8198 -0.8198 -0.8096 -0.8096 -0.7790 -0.7790 -0.7471 -0.7471 4.0678 4.0678 4.1614 4.1614 4.1925 4.1925 4.2238 4.2238 4.5160 4.5160 4.5728 4.5728 4.7318 4.7318 4.7569 4.7569 4.9706 4.9706 4.9903 4.9903 5.0067 5.0067 5.0244 5.0244 5.5601 5.5601 5.5925 5.5925 5.6847 5.6847 5.7501 5.7501 5.8108 5.8108 5.8327 5.8327 5.9330 5.9330 6.0174 6.0174 7.3353 7.3353 7.3555 7.3555 7.3858 7.3858 7.5057 7.5057 7.5868 7.5868 7.6333 7.6333 7.9018 7.9018 7.9882 7.9882 8.0031 8.0031 8.0394 8.0394 8.2405 8.2405 8.2680 8.2680 8.2851 8.2851 8.4010 8.4010 8.4315 8.4315 8.4485 8.4485 8.5027 8.5027 8.6175 8.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.4000-0.0000 0.1318 ( 90631 PWs) bands (ev): -15.8468 -15.8468 -15.8449 -15.8449 -15.8423 -15.8423 -15.8408 -15.8408 -15.4251 -15.4251 -15.4213 -15.4213 -15.4064 -15.4064 -15.4014 -15.4014 -15.3098 -15.3098 -15.3064 -15.3064 -15.2784 -15.2784 -15.2748 -15.2748 -15.1481 -15.1481 -15.1461 -15.1461 -15.1041 -15.1041 -15.1030 -15.1030 -4.7155 -4.7155 -4.7083 -4.7083 -4.6898 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5.0189 5.0189 5.0373 5.0373 5.5277 5.5277 5.5640 5.5640 5.6160 5.6160 5.6801 5.6801 5.8331 5.8331 5.9176 5.9176 5.9497 5.9497 6.0701 6.0701 7.2041 7.2041 7.2103 7.2103 7.2958 7.2958 7.3552 7.3552 7.6766 7.6766 7.7579 7.7579 7.9752 7.9752 7.9911 7.9911 8.1352 8.1352 8.1514 8.1514 8.1950 8.1950 8.2586 8.2586 8.3592 8.3592 8.4255 8.4255 8.4467 8.4467 8.4727 8.4728 8.4982 8.4983 8.5349 8.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1916-0.0000 ( 90608 PWs) bands (ev): -15.8468 -15.8468 -15.8450 -15.8450 -15.8422 -15.8422 -15.8408 -15.8408 -15.4239 -15.4239 -15.4194 -15.4194 -15.4080 -15.4080 -15.4022 -15.4022 -15.3052 -15.3052 -15.2983 -15.2983 -15.2904 -15.2904 -15.2833 -15.2833 -15.1359 -15.1359 -15.1326 -15.1326 -15.1141 -15.1141 -15.1116 -15.1116 -4.7207 -4.7207 -4.7137 -4.7137 -4.6765 -4.6765 -4.6719 -4.6719 -4.4966 -4.4966 -4.4510 -4.4510 -4.4356 -4.4356 -4.3995 -4.3995 -4.3793 -4.3793 -4.3571 -4.3571 -4.3290 -4.3290 -4.3129 -4.3129 -4.2165 -4.2165 -4.1864 -4.1864 -4.1739 -4.1739 -4.1282 -4.1282 -3.4075 -3.4075 -3.3933 -3.3933 -3.3884 -3.3884 -3.3700 -3.3700 -3.3002 -3.3002 -3.2871 -3.2871 -3.2530 -3.2530 -3.2227 -3.2227 -3.1954 -3.1954 -3.1801 -3.1801 -3.1526 -3.1526 -3.1040 -3.1040 -3.0530 -3.0530 -3.0088 -3.0088 -2.9301 -2.9301 -2.8941 -2.8941 -2.8477 -2.8477 -2.8023 -2.8023 -2.7566 -2.7566 -2.7290 -2.7290 -2.6641 -2.6641 -2.6470 -2.6470 -2.5761 -2.5761 -2.5664 -2.5664 -2.4624 -2.4624 -2.4177 -2.4177 -2.3797 -2.3797 -2.3294 -2.3294 -2.1826 -2.1826 -2.1388 -2.1388 -2.1085 -2.1085 -2.0923 -2.0923 -1.9252 -1.9252 -1.8713 -1.8713 -1.8519 -1.8519 -1.8138 -1.8138 -0.8117 -0.8117 -0.8068 -0.8068 -0.7671 -0.7671 -0.7503 -0.7503 4.0961 4.0961 4.1546 4.1546 4.1866 4.1866 4.2117 4.2117 4.5028 4.5028 4.5721 4.5721 4.5883 4.5883 4.6530 4.6530 4.9643 4.9643 4.9894 4.9894 5.0574 5.0574 5.0741 5.0741 5.5420 5.5420 5.5642 5.5642 5.6780 5.6780 5.7333 5.7333 5.7891 5.7891 5.8127 5.8127 5.9534 5.9534 5.9966 5.9966 7.3972 7.3972 7.4472 7.4472 7.5061 7.5061 7.5434 7.5434 7.6043 7.6043 7.6896 7.6896 7.8173 7.8173 7.8749 7.8749 7.8997 7.8997 7.9044 7.9044 8.1606 8.1606 8.2904 8.2904 8.3414 8.3414 8.3868 8.3868 8.5022 8.5022 8.5443 8.5443 8.5491 8.5491 8.5942 8.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1916 0.1318 ( 90587 PWs) bands (ev): -15.8460 -15.8460 -15.8450 -15.8450 -15.8423 -15.8423 -15.8414 -15.8414 -15.4232 -15.4232 -15.4211 -15.4211 -15.4059 -15.4059 -15.4032 -15.4032 -15.3043 -15.3043 -15.3012 -15.3012 -15.2875 -15.2875 -15.2844 -15.2844 -15.1351 -15.1351 -15.1335 -15.1335 -15.1135 -15.1135 -15.1122 -15.1122 -4.7104 -4.7104 -4.7042 -4.7042 -4.6867 -4.6867 -4.6816 -4.6816 -4.4911 -4.4911 -4.4421 -4.4421 -4.4332 -4.4332 -4.4072 -4.4072 -4.3726 -4.3726 -4.3622 -4.3622 -4.3334 -4.3334 -4.3216 -4.3216 -4.2193 -4.2193 -4.1804 -4.1804 -4.1768 -4.1768 -4.1323 -4.1323 -3.3966 -3.3966 -3.3890 -3.3890 -3.3829 -3.3829 -3.3550 -3.3550 -3.3181 -3.3181 -3.2973 -3.2973 -3.2750 -3.2750 -3.2587 -3.2587 -3.1895 -3.1895 -3.1761 -3.1761 -3.1362 -3.1362 -3.0919 -3.0919 -3.0208 -3.0208 -2.9900 -2.9900 -2.9466 -2.9466 -2.9131 -2.9131 -2.8227 -2.8227 -2.7944 -2.7944 -2.7673 -2.7673 -2.7299 -2.7299 -2.6540 -2.6540 -2.6446 -2.6446 -2.5904 -2.5904 -2.5819 -2.5819 -2.4441 -2.4441 -2.4227 -2.4227 -2.3826 -2.3826 -2.3330 -2.3330 -2.1711 -2.1711 -2.1412 -2.1412 -2.1166 -2.1166 -2.1036 -2.1036 -1.9247 -1.9247 -1.8733 -1.8733 -1.8422 -1.8422 -1.8229 -1.8229 -0.8075 -0.8075 -0.7951 -0.7951 -0.7725 -0.7725 -0.7595 -0.7595 4.1391 4.1391 4.1742 4.1742 4.1920 4.1920 4.1998 4.1998 4.5000 4.5000 4.5361 4.5361 4.5920 4.5920 4.6255 4.6255 4.9934 4.9934 5.0177 5.0177 5.0523 5.0523 5.0700 5.0700 5.5319 5.5319 5.5534 5.5534 5.6218 5.6218 5.6510 5.6510 5.8384 5.8384 5.8869 5.8869 5.9679 5.9679 6.0272 6.0272 7.2487 7.2487 7.2765 7.2765 7.3558 7.3558 7.3842 7.3842 7.6811 7.6811 7.7548 7.7548 7.8722 7.8722 7.8899 7.8899 8.0412 8.0412 8.0900 8.0900 8.1792 8.1792 8.2328 8.2328 8.3313 8.3313 8.3878 8.3878 8.5125 8.5125 8.5327 8.5328 8.5529 8.5529 8.6245 8.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2858 ev ! total energy = -790.93012578 Ry Harris-Foulkes estimate = -790.93012578 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.50980216 Ry hartree contribution = 99.14903917 Ry xc contribution = -199.13948263 Ry ewald contribution = -611.42988016 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2Sb.save init_run : 41.34s CPU 33.83s WALL ( 1 calls) electrons : 1941.99s CPU 1602.87s WALL ( 1 calls) Called by init_run: wfcinit : 36.22s CPU 29.54s WALL ( 1 calls) potinit : 0.44s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 1531.45s CPU 1359.78s WALL ( 12 calls) sum_band : 371.32s CPU 208.97s WALL ( 12 calls) v_of_rho : 1.52s CPU 0.80s WALL ( 13 calls) v_h : 0.12s CPU 0.06s WALL ( 13 calls) v_xc : 1.40s CPU 0.73s WALL ( 13 calls) newd : 38.83s CPU 34.61s WALL ( 13 calls) mix_rho : 1.29s CPU 0.78s WALL ( 12 calls) Called by c_bands: init_us_2 : 23.10s CPU 12.08s WALL ( 300 calls) cegterg : 1275.62s CPU 1145.42s WALL ( 144 calls) Called by sum_band: sum_band:bec : 5.22s CPU 3.25s WALL ( 144 calls) addusdens : 8.77s CPU 5.80s WALL ( 12 calls) Called by *egterg: h_psi : 815.52s CPU 670.23s WALL ( 882 calls) s_psi : 156.67s CPU 156.75s WALL ( 882 calls) g_psi : 2.84s CPU 2.89s WALL ( 726 calls) cdiaghg : 99.18s CPU 100.52s WALL ( 870 calls) cegterg:over : 89.51s CPU 89.49s WALL ( 726 calls) cegterg:upda : 78.39s CPU 84.14s WALL ( 726 calls) cegterg:last : 26.98s CPU 26.98s WALL ( 144 calls) cdiaghg:chol : 6.74s CPU 6.91s WALL ( 870 calls) cdiaghg:inve : 5.11s CPU 5.15s WALL ( 870 calls) cdiaghg:para : 9.92s CPU 10.01s WALL ( 1740 calls) Called by h_psi: h_psi:vloc : 454.58s CPU 308.96s WALL ( 882 calls) h_psi:vnl : 355.42s CPU 355.80s WALL ( 882 calls) add_vuspsi : 185.60s CPU 186.01s WALL ( 882 calls) General routines calbec : 289.44s CPU 247.49s WALL ( 1026 calls) fft : 2.32s CPU 1.21s WALL ( 243 calls) fftw : 597.73s CPU 368.37s WALL ( 423372 calls) Parallel routines fft_scatter : 130.10s CPU 107.19s WALL ( 423615 calls) PWSCF : 33m33.56s CPU 28m 3.25s WALL This run was terminated on: 0:59:50 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=