Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:10:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 68 18 7433 3330 492 Max 116 69 19 7442 3356 499 Sum 8327 4903 1367 535479 240883 35717 bravais-lattice index = 14 lattice parameter (alat) = 15.8625 a.u. unit-cell volume = 2492.3429 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 15.862503 celldm(2)= 1.000000 celldm(3)= 0.816910 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.644746 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.644746 0.764397 0.000000 ) a(3) = ( 0.000000 0.000000 0.816910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.843471 -0.000000 ) b(2) = ( 0.000000 1.308221 -0.000000 ) b(3) = ( 0.000000 0.000000 1.224126 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4084548 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4084548 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3060315), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6120629), wk = 0.0156250 k( 4) = ( 0.0000000 0.3270554 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3270554 0.3060315), wk = 0.0625000 k( 6) = ( 0.0000000 0.3270554 -0.6120629), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6541107 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6541107 0.3060315), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6541107 -0.6120629), wk = 0.0156250 k( 10) = ( 0.2500000 0.2108678 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2108678 0.3060315), wk = 0.0625000 k( 12) = ( 0.2500000 0.2108678 -0.6120629), wk = 0.0312500 k( 13) = ( 0.2500000 0.5379231 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5379231 0.3060315), wk = 0.0625000 k( 15) = ( 0.2500000 0.5379231 -0.6120629), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4432430 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4432430 0.3060315), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4432430 -0.6120629), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1161876 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1161876 0.3060315), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1161876 -0.6120629), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4217355 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4217355 0.3060315), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4217355 -0.6120629), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0946801 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0946801 0.3060315), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0946801 -0.6120629), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0758462 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0758462 0.3060315), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0758462 -0.6120629), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 535479 G-vectors FFT dimensions: ( 120, 120, 100) Smooth grid: 240883 G-vectors FFT dimensions: ( 96, 96, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 888, 110) NL pseudopotentials 3.06 Mb ( 444, 452) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7442) G-vector shells 0.03 Mb ( 3740) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.96 Mb ( 888, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.52 Mb ( 452, 2, 110) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 91.84414, renormalised to 92.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 14.5 secs per-process dynamical memory: 188.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 56.8 secs total energy = -755.48258739 Ry Harris-Foulkes estimate = -757.13655989 Ry estimated scf accuracy < 1.95776033 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 6.1 total cpu time spent up to now is 112.2 secs total energy = -747.86554678 Ry Harris-Foulkes estimate = -762.08211512 Ry estimated scf accuracy < 90.93530801 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 5.8 total cpu time spent up to now is 167.8 secs total energy = -756.72463462 Ry Harris-Foulkes estimate = -756.83742364 Ry estimated scf accuracy < 0.86086790 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 196.6 secs total energy = -756.70120100 Ry Harris-Foulkes estimate = -756.74710891 Ry estimated scf accuracy < 0.43673903 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 225.2 secs total energy = -756.68046681 Ry Harris-Foulkes estimate = -756.70857940 Ry estimated scf accuracy < 0.24339016 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 254.0 secs total energy = -756.65936913 Ry Harris-Foulkes estimate = -756.68526534 Ry estimated scf accuracy < 0.12202321 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.4 total cpu time spent up to now is 287.2 secs total energy = -756.66387685 Ry Harris-Foulkes estimate = -756.66897650 Ry estimated scf accuracy < 0.01212834 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 6.3 total cpu time spent up to now is 331.6 secs total energy = -756.66732368 Ry Harris-Foulkes estimate = -756.66787570 Ry estimated scf accuracy < 0.00256128 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 2.3 total cpu time spent up to now is 363.6 secs total energy = -756.66745513 Ry Harris-Foulkes estimate = -756.66755260 Ry estimated scf accuracy < 0.00023428 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 3.2 total cpu time spent up to now is 400.6 secs total energy = -756.66752782 Ry Harris-Foulkes estimate = -756.66753749 Ry estimated scf accuracy < 0.00003718 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 2.3 total cpu time spent up to now is 433.7 secs total energy = -756.66753365 Ry Harris-Foulkes estimate = -756.66753380 Ry estimated scf accuracy < 0.00000056 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-10, avg # of iterations = 4.1 total cpu time spent up to now is 486.3 secs total energy = -756.66753460 Ry Harris-Foulkes estimate = -756.66753460 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 521.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30055 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5877 -45.5877 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9815 -40.9815 -40.9740 -40.9740 -14.2298 -14.2298 -14.1612 -14.1612 -13.9129 -13.9129 -13.9006 -13.9006 -3.7458 -3.7458 -3.5001 -3.5001 -3.1392 -3.1392 -2.9868 -2.9868 -2.9315 -2.9315 -2.6480 -2.6480 -1.8842 -1.8842 -1.7882 -1.7882 -1.7855 -1.7855 -1.4429 -1.4429 -1.4162 -1.4162 -1.3348 -1.3348 -1.2714 -1.2714 -1.2231 -1.2231 -0.1764 -0.1764 0.0337 0.0337 2.9622 2.9622 3.3704 3.3704 3.6112 3.6112 3.9429 3.9429 4.2154 4.2154 4.3102 4.3102 4.6765 4.6765 4.9443 4.9443 4.9838 4.9838 5.0474 5.0474 5.2035 5.2035 5.3062 5.3062 5.4366 5.4366 5.5589 5.5589 5.8219 5.8219 6.1419 6.1419 6.5519 6.5519 6.6934 6.6934 7.5013 7.5013 8.4038 8.4038 8.6185 8.6185 8.7659 8.7659 9.0559 9.0559 9.5860 9.5860 10.3492 10.3492 10.7403 10.7403 11.0102 11.0102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3060 ( 30127 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5846 -45.5846 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2196 -14.2196 -14.1711 -14.1711 -13.9109 -13.9109 -13.9022 -13.9022 -3.7625 -3.7625 -3.6130 -3.6130 -3.1234 -3.1234 -3.0434 -3.0434 -2.8117 -2.8117 -2.6312 -2.6312 -1.8769 -1.8769 -1.8504 -1.8504 -1.6838 -1.6838 -1.4246 -1.4246 -1.3560 -1.3560 -1.3463 -1.3463 -1.2735 -1.2735 -1.2268 -1.2268 -0.1795 -0.1795 -0.0368 -0.0368 3.1507 3.1507 3.3744 3.3744 3.7702 3.7702 4.0466 4.0466 4.1255 4.1255 4.2542 4.2542 4.4142 4.4142 4.6490 4.6490 4.9196 4.9196 5.0917 5.0917 5.1644 5.1644 5.2837 5.2837 5.5424 5.5424 5.6668 5.6668 5.7877 5.7877 6.2626 6.2626 6.5027 6.5027 6.7612 6.7612 7.8683 7.8683 8.3003 8.3003 8.9840 8.9840 9.1988 9.1988 9.2740 9.2740 9.5484 9.5484 9.6819 9.6819 10.5926 10.5926 10.6243 10.6244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6121 ( 30088 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2443 -41.2443 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1953 -14.1953 -14.1953 -14.1953 -13.9063 -13.9063 -13.9063 -13.9063 -3.7420 -3.7420 -3.7420 -3.7420 -3.0904 -3.0904 -3.0904 -3.0904 -2.6799 -2.6799 -2.6799 -2.6799 -1.8778 -1.8778 -1.8778 -1.8778 -1.5015 -1.5015 -1.5015 -1.5015 -1.3485 -1.3485 -1.3485 -1.3485 -1.2345 -1.2345 -1.2345 -1.2345 -0.1431 -0.1431 -0.1431 -0.1431 3.4676 3.4676 3.4676 3.4676 3.9032 3.9032 3.9032 3.9032 4.1625 4.1625 4.1625 4.1625 4.2357 4.2357 4.2357 4.2357 4.9881 4.9881 4.9881 4.9881 5.3445 5.3445 5.3445 5.3445 5.5882 5.5882 5.5882 5.5882 5.8974 5.8974 5.8974 5.8974 6.8508 6.8508 6.8508 6.8508 8.3149 8.3149 8.3149 8.3149 9.2111 9.2111 9.2111 9.2111 9.6580 9.6580 9.6580 9.6580 9.8787 9.8787 9.8788 9.8788 10.0380 10.0380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3271-0.0000 ( 30138 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5877 -45.5877 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9816 -40.9816 -40.9740 -40.9740 -14.2211 -14.2211 -14.1565 -14.1565 -13.9180 -13.9180 -13.9101 -13.9101 -3.7975 -3.7975 -3.4162 -3.4162 -3.1328 -3.1328 -3.0015 -3.0015 -2.8986 -2.8986 -2.6796 -2.6796 -1.9029 -1.9029 -1.8114 -1.8114 -1.7519 -1.7519 -1.5571 -1.5571 -1.4228 -1.4228 -1.3128 -1.3128 -1.1829 -1.1829 -1.1260 -1.1260 -0.2815 -0.2815 -0.0955 -0.0955 3.0871 3.0871 3.3059 3.3059 3.7544 3.7544 3.9609 3.9609 4.1795 4.1795 4.5777 4.5777 4.7013 4.7013 4.8970 4.8970 4.9855 4.9855 5.0022 5.0022 5.1930 5.1930 5.2856 5.2856 5.4532 5.4532 5.5177 5.5177 5.9721 5.9721 6.2474 6.2474 6.5245 6.5245 6.6907 6.6907 7.6319 7.6319 8.1276 8.1276 8.9656 8.9656 9.0319 9.0319 9.1301 9.1301 9.2374 9.2374 9.9049 9.9049 9.9656 9.9656 10.4229 10.4229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3271 0.3060 ( 30122 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5847 -45.5847 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2115 -14.2115 -14.1657 -14.1657 -13.9168 -13.9168 -13.9112 -13.9112 -3.7848 -3.7848 -3.5407 -3.5407 -3.1256 -3.1256 -3.0476 -3.0476 -2.8306 -2.8306 -2.6657 -2.6657 -1.9074 -1.9074 -1.8689 -1.8689 -1.6620 -1.6620 -1.5352 -1.5352 -1.3852 -1.3852 -1.3091 -1.3091 -1.1550 -1.1550 -1.1199 -1.1199 -0.2592 -0.2592 -0.1224 -0.1224 3.2442 3.2442 3.3535 3.3535 3.8435 3.8435 4.0522 4.0522 4.1690 4.1690 4.3332 4.3332 4.4711 4.4711 4.6312 4.6312 4.9045 4.9045 5.0973 5.0973 5.2437 5.2437 5.3044 5.3044 5.5043 5.5043 5.6488 5.6488 5.9262 5.9262 6.2875 6.2875 6.4771 6.4771 6.6902 6.6902 7.8782 7.8782 8.1033 8.1033 9.0741 9.0741 9.2197 9.2197 9.2768 9.2768 9.5896 9.5896 9.8702 9.8702 9.9793 9.9793 10.0457 10.0457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3271-0.6121 ( 30122 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2444 -41.2444 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1884 -14.1884 -14.1884 -14.1884 -13.9139 -13.9139 -13.9139 -13.9139 -3.7106 -3.7106 -3.7082 -3.7082 -3.1016 -3.1016 -3.1015 -3.1015 -2.7255 -2.7255 -2.7199 -2.7199 -1.9252 -1.9252 -1.8888 -1.8888 -1.5422 -1.5422 -1.5350 -1.5350 -1.3982 -1.3982 -1.2891 -1.2891 -1.1387 -1.1387 -1.0980 -1.0980 -0.2056 -0.2056 -0.1796 -0.1796 3.4717 3.4717 3.4915 3.4915 3.9873 3.9873 4.0110 4.0110 4.1340 4.1340 4.1734 4.1734 4.2679 4.2679 4.2801 4.2801 4.9477 4.9477 4.9660 4.9660 5.3554 5.3554 5.3624 5.3624 5.6896 5.6896 5.6921 5.6921 5.9243 5.9243 5.9555 5.9555 6.6463 6.6463 6.6974 6.6974 8.0901 8.0901 8.1056 8.1056 9.3412 9.3412 9.3799 9.3799 9.5613 9.5613 9.6220 9.6220 9.7789 9.7789 9.8109 9.8109 10.1385 10.1432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6541 0.0000 ( 30140 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5878 -45.5878 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9816 -40.9816 -40.9740 -40.9740 -14.2120 -14.2120 -14.1516 -14.1516 -13.9223 -13.9223 -13.9214 -13.9214 -3.8557 -3.8557 -3.3365 -3.3365 -3.1115 -3.1115 -3.0183 -3.0183 -2.8009 -2.8009 -2.7500 -2.7500 -1.8562 -1.8562 -1.8333 -1.8333 -1.7058 -1.7058 -1.4864 -1.4864 -1.4784 -1.4784 -1.3676 -1.3676 -1.2635 -1.2635 -1.2262 -1.2262 -0.2652 -0.2652 -0.1000 -0.1000 3.1481 3.1481 3.2531 3.2531 3.9250 3.9250 3.9859 3.9859 4.1334 4.1334 4.6997 4.6997 4.8083 4.8083 4.9405 4.9405 4.9686 4.9686 5.0341 5.0341 5.2060 5.2060 5.2817 5.2817 5.4601 5.4601 5.4877 5.4877 6.2930 6.2930 6.3710 6.3710 6.4476 6.4476 6.5908 6.5908 7.6229 7.6229 7.7937 7.7937 7.9975 7.9975 9.2402 9.2402 9.2639 9.2639 9.3194 9.3194 9.8964 9.8964 9.9978 9.9978 10.0047 10.0047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6541 0.3060 ( 30112 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5847 -45.5847 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2029 -14.2029 -14.1601 -14.1601 -13.9222 -13.9222 -13.9215 -13.9215 -3.8188 -3.8188 -3.4752 -3.4752 -3.1177 -3.1177 -3.0309 -3.0309 -2.8262 -2.8262 -2.7045 -2.7045 -1.9112 -1.9112 -1.8245 -1.8245 -1.6651 -1.6651 -1.5173 -1.5173 -1.4015 -1.4015 -1.3282 -1.3282 -1.2401 -1.2401 -1.1930 -1.1930 -0.2178 -0.2178 -0.0872 -0.0872 3.2937 3.2937 3.3370 3.3370 3.9618 3.9618 4.0198 4.0198 4.1594 4.1594 4.4166 4.4166 4.5372 4.5372 4.6408 4.6408 4.8840 4.8840 5.1406 5.1406 5.2516 5.2516 5.4436 5.4436 5.4994 5.4994 5.6476 5.6476 6.1726 6.1726 6.2812 6.2812 6.4514 6.4514 6.5660 6.5660 7.6270 7.6270 7.9653 7.9653 8.2318 8.2318 9.0979 9.0979 9.2287 9.2287 9.5383 9.5383 9.6931 9.6931 9.9220 9.9220 10.2289 10.2289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6541-0.6121 ( 30144 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2443 -41.2443 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1812 -14.1812 -14.1812 -14.1812 -13.9218 -13.9218 -13.9218 -13.9218 -3.6903 -3.6903 -3.6903 -3.6903 -3.0923 -3.0923 -3.0923 -3.0923 -2.7541 -2.7541 -2.7541 -2.7541 -1.8989 -1.8989 -1.8989 -1.8989 -1.5525 -1.5525 -1.5525 -1.5525 -1.3452 -1.3452 -1.3452 -1.3452 -1.1771 -1.1771 -1.1771 -1.1771 -0.1220 -0.1220 -0.1220 -0.1220 3.5021 3.5021 3.5021 3.5021 4.0503 4.0503 4.0503 4.0503 4.1923 4.1923 4.1923 4.1923 4.2932 4.2932 4.2932 4.2932 4.9002 4.9002 4.9002 4.9002 5.3741 5.3741 5.3741 5.3741 5.8590 5.8590 5.8590 5.8590 6.0013 6.0013 6.0013 6.0013 6.5178 6.5178 6.5178 6.5178 7.7630 7.7630 7.7630 7.7630 8.9359 8.9359 8.9359 8.9359 9.4149 9.4149 9.4149 9.4149 9.8346 9.8346 9.8346 9.8346 10.3508 10.3508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109-0.0000 ( 30138 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5877 -45.5877 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9816 -40.9816 -40.9740 -40.9740 -14.2211 -14.2211 -14.1565 -14.1565 -13.9180 -13.9180 -13.9101 -13.9101 -3.7975 -3.7975 -3.4162 -3.4162 -3.1328 -3.1328 -3.0015 -3.0015 -2.8986 -2.8986 -2.6796 -2.6796 -1.9029 -1.9029 -1.8114 -1.8114 -1.7519 -1.7519 -1.5571 -1.5571 -1.4228 -1.4228 -1.3128 -1.3128 -1.1829 -1.1829 -1.1260 -1.1260 -0.2815 -0.2815 -0.0955 -0.0955 3.0871 3.0871 3.3059 3.3059 3.7544 3.7544 3.9609 3.9609 4.1795 4.1795 4.5777 4.5777 4.7013 4.7013 4.8970 4.8970 4.9855 4.9855 5.0022 5.0022 5.1930 5.1930 5.2856 5.2856 5.4532 5.4532 5.5177 5.5177 5.9721 5.9721 6.2474 6.2474 6.5245 6.5245 6.6907 6.6907 7.6319 7.6319 8.1276 8.1276 8.9656 8.9656 9.0319 9.0319 9.1301 9.1301 9.2373 9.2374 9.9049 9.9049 9.9656 9.9656 10.4229 10.4229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109 0.3060 ( 30122 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5847 -45.5847 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2115 -14.2115 -14.1657 -14.1657 -13.9168 -13.9168 -13.9112 -13.9112 -3.7848 -3.7848 -3.5407 -3.5407 -3.1256 -3.1256 -3.0476 -3.0476 -2.8306 -2.8306 -2.6657 -2.6657 -1.9074 -1.9074 -1.8689 -1.8689 -1.6620 -1.6620 -1.5352 -1.5352 -1.3852 -1.3852 -1.3091 -1.3091 -1.1550 -1.1550 -1.1199 -1.1199 -0.2592 -0.2592 -0.1224 -0.1224 3.2442 3.2442 3.3534 3.3534 3.8435 3.8435 4.0522 4.0522 4.1690 4.1690 4.3332 4.3332 4.4711 4.4711 4.6312 4.6312 4.9045 4.9045 5.0973 5.0973 5.2437 5.2437 5.3044 5.3044 5.5043 5.5043 5.6488 5.6488 5.9262 5.9262 6.2875 6.2875 6.4771 6.4771 6.6902 6.6902 7.8782 7.8782 8.1033 8.1033 9.0741 9.0741 9.2197 9.2197 9.2768 9.2768 9.5896 9.5896 9.8702 9.8702 9.9793 9.9793 10.0457 10.0457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109-0.6121 ( 30122 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2444 -41.2444 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1884 -14.1884 -14.1884 -14.1884 -13.9139 -13.9139 -13.9139 -13.9139 -3.7106 -3.7106 -3.7082 -3.7082 -3.1016 -3.1016 -3.1015 -3.1015 -2.7255 -2.7255 -2.7199 -2.7199 -1.9252 -1.9252 -1.8888 -1.8888 -1.5422 -1.5422 -1.5350 -1.5350 -1.3982 -1.3982 -1.2891 -1.2891 -1.1387 -1.1387 -1.0980 -1.0980 -0.2056 -0.2056 -0.1796 -0.1796 3.4717 3.4717 3.4915 3.4915 3.9873 3.9873 4.0110 4.0110 4.1340 4.1340 4.1734 4.1734 4.2679 4.2679 4.2801 4.2801 4.9477 4.9477 4.9660 4.9660 5.3554 5.3554 5.3624 5.3624 5.6896 5.6896 5.6921 5.6921 5.9243 5.9243 5.9555 5.9555 6.6463 6.6463 6.6974 6.6974 8.0901 8.0901 8.1056 8.1056 9.3412 9.3412 9.3799 9.3799 9.5613 9.5613 9.6220 9.6220 9.7789 9.7789 9.8109 9.8109 10.1369 10.1379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5379-0.0000 ( 30071 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5877 -45.5877 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9815 -40.9815 -40.9740 -40.9740 -14.2120 -14.2120 -14.1516 -14.1516 -13.9223 -13.9223 -13.9214 -13.9214 -3.8566 -3.8566 -3.3320 -3.3320 -3.1197 -3.1197 -3.0106 -3.0106 -2.8013 -2.8013 -2.7526 -2.7526 -1.8974 -1.8974 -1.7742 -1.7742 -1.6782 -1.6782 -1.6166 -1.6166 -1.3945 -1.3945 -1.3408 -1.3408 -1.2894 -1.2894 -1.2252 -1.2252 -0.2573 -0.2573 -0.1097 -0.1097 3.1501 3.1501 3.2520 3.2520 3.9257 3.9257 3.9859 3.9859 4.1475 4.1475 4.6911 4.6911 4.7754 4.7754 4.9420 4.9420 4.9956 4.9956 5.0430 5.0430 5.2017 5.2017 5.2864 5.2864 5.4541 5.4541 5.4761 5.4761 6.2860 6.2860 6.3773 6.3773 6.4448 6.4448 6.5906 6.5906 7.6224 7.6224 7.7893 7.7893 7.9759 7.9759 9.0713 9.0713 9.2283 9.2283 9.7553 9.7553 9.7619 9.7619 10.2608 10.2608 10.3200 10.3200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5379 0.3060 ( 30149 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5847 -45.5847 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2029 -14.2029 -14.1601 -14.1601 -13.9221 -13.9221 -13.9215 -13.9215 -3.8201 -3.8201 -3.4730 -3.4730 -3.1196 -3.1196 -3.0270 -3.0270 -2.8245 -2.8245 -2.7095 -2.7095 -1.9181 -1.9181 -1.8179 -1.8179 -1.6453 -1.6453 -1.5692 -1.5692 -1.3719 -1.3719 -1.2957 -1.2957 -1.2535 -1.2535 -1.2084 -1.2084 -0.2126 -0.2126 -0.0930 -0.0930 3.2925 3.2925 3.3357 3.3357 3.9634 3.9634 4.0226 4.0226 4.1780 4.1780 4.4077 4.4077 4.5356 4.5356 4.6363 4.6363 4.8868 4.8868 5.0979 5.0979 5.2726 5.2726 5.4486 5.4486 5.4966 5.4966 5.6510 5.6510 6.1786 6.1786 6.3281 6.3281 6.4293 6.4293 6.5592 6.5592 7.5689 7.5689 7.9485 7.9485 8.1893 8.1893 8.9002 8.9002 9.4142 9.4142 9.8756 9.8756 10.0779 10.0780 10.1232 10.1232 10.2443 10.2444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5379-0.6121 ( 30110 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2443 -41.2443 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1812 -14.1812 -14.1812 -14.1812 -13.9218 -13.9218 -13.9218 -13.9218 -3.6933 -3.6933 -3.6890 -3.6890 -3.0958 -3.0958 -3.0787 -3.0787 -2.7619 -2.7619 -2.7558 -2.7558 -1.9097 -1.9097 -1.8891 -1.8891 -1.5619 -1.5619 -1.5517 -1.5517 -1.3330 -1.3330 -1.3319 -1.3319 -1.1965 -1.1965 -1.1718 -1.1718 -0.1231 -0.1231 -0.1212 -0.1212 3.4890 3.4890 3.5112 3.5112 4.0647 4.0647 4.0718 4.0718 4.1633 4.1633 4.1903 4.1903 4.2899 4.2899 4.2948 4.2948 4.8831 4.8831 4.9112 4.9112 5.3432 5.3432 5.3933 5.3933 5.8563 5.8563 5.8721 5.8721 6.0167 6.0167 6.0482 6.0482 6.4831 6.4831 6.5075 6.5075 7.7366 7.7366 7.7370 7.7370 8.7732 8.7732 8.7760 8.7760 9.5562 9.5562 9.5991 9.5991 10.1042 10.1042 10.1308 10.1308 10.2775 10.2779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4432 0.0000 ( 30139 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5878 -45.5878 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9816 -40.9816 -40.9740 -40.9740 -14.2160 -14.2160 -14.1621 -14.1621 -13.9162 -13.9162 -13.9115 -13.9115 -3.8861 -3.8861 -3.3774 -3.3774 -3.1282 -3.1282 -2.9711 -2.9711 -2.8644 -2.8644 -2.6830 -2.6830 -1.8292 -1.8292 -1.7931 -1.7931 -1.7646 -1.7646 -1.5742 -1.5742 -1.4249 -1.4249 -1.3252 -1.3252 -1.2376 -1.2376 -1.1396 -1.1396 -0.3407 -0.3407 0.0463 0.0463 3.1230 3.1230 3.2703 3.2703 3.7312 3.7312 3.9762 3.9762 4.1303 4.1303 4.5278 4.5278 4.7258 4.7258 4.8175 4.8175 4.9823 4.9823 5.0077 5.0077 5.2020 5.2020 5.2946 5.2946 5.3733 5.3733 5.4645 5.4645 5.8948 5.8948 6.0848 6.0848 6.4031 6.4031 6.5053 6.5053 7.9030 7.9030 8.0601 8.0601 8.8987 8.8987 8.9560 8.9560 9.4252 9.4252 9.8395 9.8395 10.1950 10.1950 10.3111 10.3111 10.5565 10.5565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4432 0.3060 ( 30115 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5847 -45.5847 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2076 -14.2076 -14.1694 -14.1694 -13.9158 -13.9158 -13.9124 -13.9124 -3.8660 -3.8660 -3.5358 -3.5358 -3.1134 -3.1134 -3.0137 -3.0137 -2.7994 -2.7994 -2.6430 -2.6430 -1.8606 -1.8606 -1.8081 -1.8081 -1.7025 -1.7025 -1.5410 -1.5410 -1.4318 -1.4318 -1.3003 -1.3003 -1.1966 -1.1966 -1.1261 -1.1261 -0.2937 -0.2937 -0.0094 -0.0094 3.2097 3.2097 3.3000 3.3000 3.8278 3.8278 4.0705 4.0705 4.1701 4.1701 4.3308 4.3308 4.4649 4.4649 4.5783 4.5783 4.9110 4.9110 5.0887 5.0887 5.2129 5.2129 5.2908 5.2908 5.4152 5.4152 5.6801 5.6801 5.8521 5.8521 6.3049 6.3049 6.3757 6.3757 6.5604 6.5604 7.7580 7.7580 8.0954 8.0954 8.7815 8.7815 8.9967 8.9967 9.6489 9.6489 9.7589 9.7589 10.1485 10.1485 10.2388 10.2388 10.4939 10.4939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4432-0.6121 ( 30102 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2443 -41.2443 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1880 -14.1880 -14.1880 -14.1880 -13.9143 -13.9143 -13.9143 -13.9143 -3.7598 -3.7598 -3.7573 -3.7573 -3.0861 -3.0861 -3.0561 -3.0561 -2.7043 -2.7043 -2.6704 -2.6704 -1.8885 -1.8885 -1.8096 -1.8096 -1.6389 -1.6389 -1.5685 -1.5685 -1.3627 -1.3627 -1.3150 -1.3150 -1.1368 -1.1368 -1.1260 -1.1260 -0.1674 -0.1674 -0.1439 -0.1439 3.3692 3.3692 3.3748 3.3748 4.0594 4.0594 4.0599 4.0599 4.1534 4.1534 4.1738 4.1738 4.2450 4.2450 4.2459 4.2459 4.8947 4.8947 4.9595 4.9595 5.2966 5.2966 5.3572 5.3572 5.6197 5.6197 5.6386 5.6386 6.0155 6.0155 6.0555 6.0555 6.6334 6.6334 6.6488 6.6488 7.8458 7.8458 7.8553 7.8553 8.8371 8.8371 8.8528 8.8528 9.8539 9.8539 9.8845 9.8845 10.1095 10.1095 10.1260 10.1260 10.4065 10.4072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1162-0.0000 ( 30105 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5877 -45.5877 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9816 -40.9816 -40.9740 -40.9740 -14.2251 -14.2251 -14.1663 -14.1663 -13.9112 -13.9112 -13.9018 -13.9018 -3.8283 -3.8283 -3.4376 -3.4376 -3.1465 -3.1465 -3.0640 -3.0640 -2.8380 -2.8380 -2.6546 -2.6546 -1.8846 -1.8846 -1.8052 -1.8052 -1.7424 -1.7424 -1.5114 -1.5114 -1.3405 -1.3405 -1.2881 -1.2881 -1.2719 -1.2719 -1.1457 -1.1457 -0.3231 -0.3231 0.0925 0.0925 3.0152 3.0152 3.3248 3.3248 3.5702 3.5702 3.9584 3.9584 4.1654 4.1654 4.2843 4.2843 4.6778 4.6778 4.8649 4.8649 5.0035 5.0035 5.0401 5.0401 5.1833 5.1833 5.2957 5.2957 5.4209 5.4209 5.4638 5.4638 5.7414 5.7414 5.9665 5.9665 6.5180 6.5180 6.5663 6.5663 7.8799 7.8799 8.4664 8.4664 8.7297 8.7297 9.0150 9.0150 9.2200 9.2200 10.1074 10.1074 10.3372 10.3372 10.5057 10.5057 10.6520 10.6520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1162 0.3060 ( 30076 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5846 -45.5846 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2161 -14.2161 -14.1744 -14.1744 -13.9100 -13.9100 -13.9033 -13.9033 -3.8329 -3.8329 -3.5826 -3.5826 -3.1303 -3.1303 -3.0790 -3.0790 -2.7590 -2.7590 -2.6139 -2.6139 -1.8872 -1.8872 -1.8299 -1.8299 -1.6797 -1.6797 -1.4530 -1.4530 -1.3646 -1.3646 -1.2785 -1.2785 -1.2210 -1.2210 -1.1629 -1.1629 -0.3028 -0.3028 -0.0123 -0.0123 3.1269 3.1269 3.3108 3.3108 3.7405 3.7405 4.0626 4.0626 4.1393 4.1393 4.2472 4.2472 4.4199 4.4199 4.5765 4.5765 4.9323 4.9323 5.0725 5.0725 5.1686 5.1686 5.2869 5.2869 5.4292 5.4292 5.6573 5.6573 5.7399 5.7399 6.3054 6.3054 6.3846 6.3846 6.7082 6.7082 7.9465 7.9465 8.3760 8.3760 8.8506 8.8506 8.9468 8.9468 9.6480 9.6480 9.9970 9.9970 10.1538 10.1538 10.3334 10.3334 10.4795 10.4795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1162-0.6121 ( 30084 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2443 -41.2443 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1949 -14.1949 -14.1949 -14.1949 -13.9067 -13.9067 -13.9067 -13.9067 -3.7701 -3.7701 -3.7701 -3.7701 -3.1021 -3.1021 -3.1021 -3.1021 -2.6435 -2.6435 -2.6435 -2.6435 -1.8719 -1.8719 -1.8719 -1.8719 -1.5345 -1.5345 -1.5345 -1.5345 -1.2814 -1.2814 -1.2814 -1.2814 -1.1917 -1.1917 -1.1917 -1.1917 -0.1981 -0.1981 -0.1981 -0.1981 3.3325 3.3325 3.3325 3.3325 3.9887 3.9887 3.9887 3.9887 4.1520 4.1520 4.1520 4.1520 4.2295 4.2295 4.2295 4.2295 4.9772 4.9772 4.9772 4.9772 5.2977 5.2977 5.2977 5.2977 5.5372 5.5372 5.5372 5.5372 5.9912 5.9912 5.9912 5.9912 6.8317 6.8317 6.8317 6.8317 8.1490 8.1490 8.1490 8.1490 8.8942 8.8942 8.8942 8.8942 9.7299 9.7299 9.7299 9.7299 10.3237 10.3237 10.3237 10.3238 10.5021 10.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4217 0.0000 ( 30140 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5878 -45.5878 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9816 -40.9816 -40.9740 -40.9740 -14.2120 -14.2120 -14.1516 -14.1516 -13.9223 -13.9223 -13.9214 -13.9214 -3.8557 -3.8557 -3.3365 -3.3365 -3.1115 -3.1115 -3.0183 -3.0183 -2.8009 -2.8009 -2.7500 -2.7500 -1.8562 -1.8562 -1.8333 -1.8333 -1.7058 -1.7058 -1.4864 -1.4864 -1.4784 -1.4784 -1.3676 -1.3676 -1.2635 -1.2635 -1.2262 -1.2262 -0.2652 -0.2652 -0.1000 -0.1000 3.1481 3.1481 3.2531 3.2531 3.9250 3.9250 3.9859 3.9859 4.1334 4.1334 4.6997 4.6997 4.8083 4.8083 4.9405 4.9405 4.9686 4.9686 5.0341 5.0341 5.2060 5.2060 5.2817 5.2817 5.4601 5.4601 5.4877 5.4877 6.2930 6.2930 6.3710 6.3710 6.4476 6.4476 6.5908 6.5908 7.6229 7.6229 7.7937 7.7937 7.9975 7.9975 9.2402 9.2402 9.2639 9.2639 9.3194 9.3194 9.8964 9.8964 9.9978 9.9978 10.0047 10.0047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4217 0.3060 ( 30112 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5847 -45.5847 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2029 -14.2029 -14.1601 -14.1601 -13.9222 -13.9222 -13.9215 -13.9215 -3.8188 -3.8188 -3.4752 -3.4752 -3.1177 -3.1177 -3.0309 -3.0309 -2.8262 -2.8262 -2.7045 -2.7045 -1.9112 -1.9112 -1.8245 -1.8245 -1.6651 -1.6651 -1.5173 -1.5173 -1.4015 -1.4015 -1.3282 -1.3282 -1.2401 -1.2401 -1.1930 -1.1930 -0.2178 -0.2178 -0.0872 -0.0872 3.2937 3.2937 3.3370 3.3370 3.9618 3.9618 4.0198 4.0198 4.1594 4.1594 4.4166 4.4166 4.5372 4.5372 4.6408 4.6408 4.8840 4.8840 5.1406 5.1406 5.2516 5.2516 5.4436 5.4436 5.4994 5.4994 5.6476 5.6476 6.1726 6.1726 6.2812 6.2812 6.4514 6.4514 6.5660 6.5660 7.6270 7.6270 7.9653 7.9653 8.2318 8.2318 9.0979 9.0979 9.2287 9.2287 9.5383 9.5383 9.6931 9.6931 9.9220 9.9220 10.2289 10.2289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4217-0.6121 ( 30144 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2443 -41.2443 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1812 -14.1812 -14.1812 -14.1812 -13.9218 -13.9218 -13.9218 -13.9218 -3.6903 -3.6903 -3.6903 -3.6903 -3.0923 -3.0923 -3.0923 -3.0923 -2.7541 -2.7541 -2.7541 -2.7541 -1.8989 -1.8989 -1.8989 -1.8989 -1.5525 -1.5525 -1.5525 -1.5525 -1.3452 -1.3452 -1.3452 -1.3452 -1.1771 -1.1771 -1.1771 -1.1771 -0.1220 -0.1220 -0.1220 -0.1220 3.5021 3.5021 3.5021 3.5021 4.0503 4.0503 4.0503 4.0503 4.1923 4.1923 4.1923 4.1923 4.2932 4.2932 4.2932 4.2932 4.9002 4.9002 4.9002 4.9002 5.3741 5.3741 5.3741 5.3741 5.8590 5.8590 5.8590 5.8590 6.0013 6.0013 6.0013 6.0013 6.5178 6.5178 6.5178 6.5178 7.7630 7.7630 7.7630 7.7630 8.9359 8.9359 8.9359 8.9359 9.4149 9.4149 9.4149 9.4149 9.8346 9.8346 9.8346 9.8346 10.3508 10.3508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0947 0.0000 ( 30139 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5878 -45.5878 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9816 -40.9816 -40.9740 -40.9740 -14.2160 -14.2160 -14.1621 -14.1621 -13.9162 -13.9162 -13.9115 -13.9115 -3.8861 -3.8861 -3.3774 -3.3774 -3.1282 -3.1282 -2.9711 -2.9711 -2.8644 -2.8644 -2.6830 -2.6830 -1.8292 -1.8292 -1.7931 -1.7931 -1.7646 -1.7646 -1.5742 -1.5742 -1.4249 -1.4249 -1.3252 -1.3252 -1.2376 -1.2376 -1.1396 -1.1396 -0.3407 -0.3407 0.0463 0.0463 3.1230 3.1230 3.2703 3.2703 3.7312 3.7312 3.9762 3.9762 4.1303 4.1303 4.5278 4.5278 4.7258 4.7258 4.8175 4.8175 4.9823 4.9823 5.0077 5.0077 5.2020 5.2020 5.2946 5.2946 5.3733 5.3733 5.4645 5.4645 5.8948 5.8948 6.0848 6.0848 6.4031 6.4031 6.5053 6.5053 7.9030 7.9030 8.0601 8.0601 8.8987 8.8987 8.9560 8.9560 9.4252 9.4252 9.8395 9.8395 10.1950 10.1950 10.3111 10.3111 10.5565 10.5565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0947 0.3060 ( 30115 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5847 -45.5847 -41.2470 -41.2470 -41.2417 -41.2417 -40.9805 -40.9805 -40.9751 -40.9751 -14.2076 -14.2076 -14.1694 -14.1694 -13.9158 -13.9158 -13.9124 -13.9124 -3.8660 -3.8660 -3.5358 -3.5358 -3.1134 -3.1134 -3.0137 -3.0137 -2.7994 -2.7994 -2.6430 -2.6430 -1.8606 -1.8606 -1.8081 -1.8081 -1.7025 -1.7025 -1.5410 -1.5410 -1.4318 -1.4318 -1.3003 -1.3003 -1.1966 -1.1966 -1.1261 -1.1261 -0.2937 -0.2937 -0.0094 -0.0094 3.2097 3.2097 3.3000 3.3000 3.8278 3.8278 4.0705 4.0705 4.1701 4.1701 4.3308 4.3308 4.4649 4.4649 4.5783 4.5783 4.9110 4.9110 5.0887 5.0887 5.2129 5.2129 5.2908 5.2908 5.4152 5.4152 5.6801 5.6801 5.8521 5.8521 6.3049 6.3049 6.3757 6.3757 6.5604 6.5604 7.7580 7.7580 8.0954 8.0954 8.7815 8.7815 8.9967 8.9967 9.6489 9.6489 9.7589 9.7589 10.1485 10.1485 10.2388 10.2388 10.4939 10.4939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0947-0.6121 ( 30102 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2443 -41.2443 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1880 -14.1880 -14.1880 -14.1880 -13.9143 -13.9143 -13.9143 -13.9143 -3.7598 -3.7598 -3.7573 -3.7573 -3.0861 -3.0861 -3.0561 -3.0561 -2.7043 -2.7043 -2.6704 -2.6704 -1.8885 -1.8885 -1.8096 -1.8096 -1.6389 -1.6389 -1.5685 -1.5685 -1.3627 -1.3627 -1.3150 -1.3150 -1.1368 -1.1368 -1.1260 -1.1260 -0.1674 -0.1674 -0.1439 -0.1439 3.3692 3.3692 3.3748 3.3748 4.0594 4.0594 4.0599 4.0599 4.1534 4.1534 4.1738 4.1738 4.2450 4.2450 4.2459 4.2459 4.8947 4.8947 4.9595 4.9595 5.2966 5.2966 5.3572 5.3572 5.6197 5.6197 5.6386 5.6386 6.0155 6.0155 6.0555 6.0555 6.6333 6.6333 6.6488 6.6488 7.8458 7.8458 7.8553 7.8553 8.8371 8.8371 8.8528 8.8528 9.8539 9.8539 9.8845 9.8845 10.1095 10.1095 10.1260 10.1260 10.4065 10.4070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0758 0.0000 ( 30132 PWs) bands (ev): -76.7459 -76.7459 -76.7452 -76.7452 -45.5878 -45.5878 -45.5841 -45.5841 -41.2481 -41.2481 -41.2406 -41.2406 -40.9816 -40.9816 -40.9740 -40.9740 -14.2195 -14.2195 -14.1723 -14.1723 -13.9089 -13.9089 -13.9038 -13.9038 -3.8881 -3.8881 -3.3964 -3.3964 -3.1486 -3.1486 -3.1128 -3.1128 -2.7786 -2.7786 -2.6609 -2.6609 -1.8814 -1.8814 -1.8091 -1.8091 -1.7305 -1.7305 -1.5343 -1.5343 -1.2857 -1.2857 -1.2786 -1.2786 -1.2102 -1.2102 -1.0877 -1.0877 -0.4557 -0.4557 0.1203 0.1203 3.0582 3.0582 3.2905 3.2905 3.5388 3.5388 3.9752 3.9752 4.1766 4.1766 4.2494 4.2494 4.6227 4.6227 4.7322 4.7322 5.0241 5.0241 5.0350 5.0350 5.1960 5.1960 5.2371 5.2371 5.3343 5.3343 5.4500 5.4500 5.7316 5.7316 5.8254 5.8254 6.4449 6.4449 6.4848 6.4848 8.2771 8.2771 8.5556 8.5556 8.9499 8.9499 9.6608 9.6608 9.6803 9.6803 9.7965 9.7965 10.0204 10.0204 10.2203 10.2203 10.2892 10.2892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0758 0.3060 ( 30076 PWs) bands (ev): -76.7458 -76.7458 -76.7453 -76.7453 -45.5872 -45.5872 -45.5846 -45.5846 -41.2470 -41.2470 -41.2417 -41.2417 -40.9804 -40.9804 -40.9751 -40.9751 -14.2119 -14.2119 -14.1784 -14.1784 -13.9086 -13.9086 -13.9049 -13.9049 -3.8848 -3.8848 -3.5697 -3.5697 -3.1329 -3.1329 -3.1108 -3.1108 -2.7159 -2.7159 -2.5958 -2.5958 -1.8858 -1.8858 -1.8164 -1.8164 -1.6905 -1.6905 -1.4614 -1.4614 -1.3580 -1.3580 -1.2146 -1.2146 -1.1820 -1.1820 -1.0898 -1.0898 -0.4185 -0.4185 -0.0123 -0.0123 3.1356 3.1356 3.2136 3.2136 3.7100 3.7100 4.0841 4.0841 4.2062 4.2062 4.2376 4.2376 4.3940 4.3940 4.4997 4.4997 4.9442 4.9442 5.0758 5.0758 5.1281 5.1281 5.2018 5.2018 5.3804 5.3804 5.6179 5.6179 5.7565 5.7565 6.2924 6.2924 6.3417 6.3417 6.6218 6.6218 8.0727 8.0727 8.3974 8.3974 8.9024 8.9024 9.0507 9.0507 9.8650 9.8650 10.1312 10.1313 10.3003 10.3003 10.4631 10.4631 10.6686 10.6686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0758-0.6121 ( 30040 PWs) bands (ev): -76.7455 -76.7455 -76.7455 -76.7455 -45.5859 -45.5859 -45.5859 -45.5859 -41.2443 -41.2443 -41.2443 -41.2443 -40.9778 -40.9778 -40.9778 -40.9778 -14.1945 -14.1945 -14.1945 -14.1945 -13.9072 -13.9072 -13.9072 -13.9072 -3.7969 -3.7969 -3.7969 -3.7969 -3.1120 -3.1120 -3.1120 -3.1120 -2.6106 -2.6106 -2.6106 -2.6106 -1.8617 -1.8617 -1.8617 -1.8617 -1.5600 -1.5600 -1.5600 -1.5600 -1.2469 -1.2469 -1.2469 -1.2469 -1.1192 -1.1192 -1.1192 -1.1192 -0.2609 -0.2609 -0.2609 -0.2609 3.2324 3.2324 3.2324 3.2324 4.0350 4.0350 4.0350 4.0350 4.1332 4.1332 4.1332 4.1332 4.2370 4.2370 4.2370 4.2370 4.9640 4.9640 4.9640 4.9640 5.2542 5.2542 5.2542 5.2542 5.4871 5.4871 5.4871 5.4871 6.0761 6.0761 6.0761 6.0761 6.8100 6.8100 6.8100 6.8100 8.0253 8.0253 8.0253 8.0253 8.7802 8.7802 8.7802 8.7802 10.0811 10.0811 10.0811 10.0811 10.3406 10.3406 10.3406 10.3407 10.4607 10.4607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.1785 ev ! total energy = -756.66753460 Ry Harris-Foulkes estimate = -756.66753460 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -537.90359502 Ry hartree contribution = 298.31868640 Ry xc contribution = -136.23309626 Ry ewald contribution = -380.84952972 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Cs2Sb2Pd.save init_run : 11.49s CPU 11.82s WALL ( 1 calls) electrons : 500.46s CPU 506.77s WALL ( 1 calls) Called by init_run: wfcinit : 9.97s CPU 10.06s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 430.46s CPU 432.80s WALL ( 13 calls) sum_band : 61.80s CPU 63.81s WALL ( 13 calls) v_of_rho : 0.36s CPU 0.40s WALL ( 14 calls) v_h : 0.04s CPU 0.04s WALL ( 14 calls) v_xc : 0.32s CPU 0.36s WALL ( 14 calls) newd : 7.74s CPU 9.72s WALL ( 14 calls) mix_rho : 0.28s CPU 0.29s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.68s CPU 1.73s WALL ( 810 calls) cegterg : 394.94s CPU 397.17s WALL ( 390 calls) Called by sum_band: sum_band:bec : 2.99s CPU 2.98s WALL ( 390 calls) addusdens : 1.98s CPU 3.68s WALL ( 13 calls) Called by *egterg: h_psi : 305.69s CPU 307.83s WALL ( 1738 calls) s_psi : 15.31s CPU 15.36s WALL ( 1738 calls) g_psi : 0.32s CPU 0.41s WALL ( 1318 calls) cdiaghg : 42.31s CPU 42.43s WALL ( 1708 calls) cegterg:over : 15.00s CPU 15.07s WALL ( 1318 calls) cegterg:upda : 12.64s CPU 12.68s WALL ( 1318 calls) cegterg:last : 4.42s CPU 4.40s WALL ( 396 calls) cdiaghg:chol : 1.95s CPU 1.99s WALL ( 1708 calls) cdiaghg:inve : 1.35s CPU 1.44s WALL ( 1708 calls) cdiaghg:para : 3.09s CPU 2.98s WALL ( 3416 calls) Called by h_psi: h_psi:vloc : 260.96s CPU 263.04s WALL ( 1738 calls) h_psi:vnl : 43.98s CPU 44.06s WALL ( 1738 calls) add_vuspsi : 24.46s CPU 24.45s WALL ( 1738 calls) General routines calbec : 26.24s CPU 26.36s WALL ( 2128 calls) fft : 0.87s CPU 0.99s WALL ( 418 calls) ffts : 0.13s CPU 0.13s WALL ( 108 calls) fftw : 289.64s CPU 291.62s WALL ( 564036 calls) interpolate : 0.34s CPU 0.39s WALL ( 108 calls) Parallel routines fft_scatter : 111.08s CPU 111.92s WALL ( 564562 calls) PWSCF : 8m48.86s CPU 9m 0.89s WALL This run was terminated on: 14:19:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=