Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:20: 7 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 36 processors 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 221 82 22 14715 3325 482 Max 222 83 23 14720 3367 485 Sum 7973 2955 821 529823 120195 17409 bravais-lattice index = 14 lattice parameter (alat) = 10.7611 a.u. unit-cell volume = 1220.5172 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.761136 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.121554 celldm(5)= 0.121554 celldm(6)= 0.121554 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.121554 0.992585 0.000000 ) a(3) = ( 0.121554 0.107576 0.986738 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.122462 -0.109836 ) b(2) = ( 0.000000 1.007471 -0.109836 ) b(3) = ( 0.000000 0.000000 1.013440 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Be 4.00 9.01220 Be( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.2533600), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5067201), wk = 0.0156250 k( 4) = ( 0.0000000 0.2518676 -0.0274591), wk = 0.0312500 k( 5) = ( 0.0000000 0.2518676 0.2259009), wk = 0.0312500 k( 6) = ( 0.0000000 0.2518676 -0.5341792), wk = 0.0312500 k( 7) = ( 0.0000000 0.2518676 -0.2808191), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5037353 0.0549182), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5037353 0.3082782), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5037353 -0.4518019), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0306154 -0.0274591), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0306154 0.2259009), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0306154 -0.5341792), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0306154 -0.2808191), wk = 0.0312500 k( 15) = ( 0.2500000 0.2212522 -0.0549182), wk = 0.0312500 k( 16) = ( 0.2500000 0.2212522 0.1984419), wk = 0.0312500 k( 17) = ( 0.2500000 0.2212522 -0.5616382), wk = 0.0312500 k( 18) = ( 0.2500000 0.2212522 -0.3082782), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5343507 0.0274591), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5343507 0.2808191), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5343507 -0.4792610), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5343507 -0.2259009), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2824831 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2824831 0.2533600), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2824831 -0.5067201), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2824831 -0.2533600), wk = 0.0312500 k( 27) = ( -0.5000000 0.0612309 0.0549182), wk = 0.0156250 k( 28) = ( -0.5000000 0.0612309 0.3082782), wk = 0.0312500 k( 29) = ( -0.5000000 0.0612309 -0.4518019), wk = 0.0156250 k( 30) = ( -0.5000000 0.3130985 0.0274591), wk = 0.0312500 k( 31) = ( -0.5000000 0.3130985 0.2808191), wk = 0.0312500 k( 32) = ( -0.5000000 0.3130985 -0.4792610), wk = 0.0312500 k( 33) = ( -0.5000000 0.3130985 -0.2259009), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4425044 0.1098364), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4425044 0.3631964), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4425044 -0.3968837), 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 = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 529823 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 120195 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 862, 92) NL pseudopotentials 1.78 Mb ( 431, 270) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.11 Mb ( 14720) G-vector shells 0.09 Mb ( 11669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.84 Mb ( 862, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 270, 2, 92) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 75.99304, renormalised to 76.00000 Starting wfc are 206 randomized atomic wfcs total cpu time spent up to now is 12.5 secs per-process dynamical memory: 82.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 3.7 total cpu time spent up to now is 47.0 secs total energy = -520.21590894 Ry Harris-Foulkes estimate = -520.59218718 Ry estimated scf accuracy < 0.49344965 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-04, avg # of iterations = 4.7 total cpu time spent up to now is 70.6 secs total energy = -520.08487335 Ry Harris-Foulkes estimate = -520.75271679 Ry estimated scf accuracy < 1.77826389 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-04, avg # of iterations = 3.8 total cpu time spent up to now is 89.9 secs total energy = -520.44064922 Ry Harris-Foulkes estimate = -520.47633156 Ry estimated scf accuracy < 0.10675598 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.5 total cpu time spent up to now is 107.4 secs total energy = -520.45615463 Ry Harris-Foulkes estimate = -520.45870624 Ry estimated scf accuracy < 0.00628632 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-06, avg # of iterations = 6.6 total cpu time spent up to now is 131.8 secs total energy = -520.45778187 Ry Harris-Foulkes estimate = -520.45798927 Ry estimated scf accuracy < 0.00051961 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-07, avg # of iterations = 3.2 total cpu time spent up to now is 149.4 secs total energy = -520.45791608 Ry Harris-Foulkes estimate = -520.45792210 Ry estimated scf accuracy < 0.00001411 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 4.2 total cpu time spent up to now is 175.2 secs total energy = -520.45792717 Ry Harris-Foulkes estimate = -520.45792778 Ry estimated scf accuracy < 0.00000138 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 2.1 total cpu time spent up to now is 190.9 secs total energy = -520.45792722 Ry Harris-Foulkes estimate = -520.45792735 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-10, avg # of iterations = 3.2 total cpu time spent up to now is 209.3 secs total energy = -520.45792730 Ry Harris-Foulkes estimate = -520.45792733 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-11, avg # of iterations = 3.0 total cpu time spent up to now is 226.9 secs total energy = -520.45792731 Ry Harris-Foulkes estimate = -520.45792732 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 2.1 total cpu time spent up to now is 242.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15037 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4216 -91.4216 -91.4189 -91.4189 -91.4189 -91.4189 -91.4151 -91.4151 -91.4151 -91.4151 -91.4130 -91.4130 -91.2614 -91.2614 -91.2547 -91.2547 -91.2547 -91.2547 -91.2532 -91.2532 -91.2532 -91.2532 -91.2476 -91.2476 -91.2453 -91.2453 -91.2453 -91.2453 -91.2436 -91.2436 -1.7996 -1.7996 1.2788 1.2788 1.2866 1.2866 1.6482 1.6482 1.6669 1.6669 2.6153 2.6153 2.6546 2.6546 3.9514 3.9514 3.9550 3.9550 4.4573 4.4573 4.5058 4.5058 4.6781 4.6781 5.1148 5.1148 5.3288 5.3288 5.3515 5.3515 5.8504 5.8504 5.8523 5.8523 5.9765 5.9765 6.0054 6.0054 6.3756 6.3756 8.2433 8.2433 8.2681 8.2681 8.9496 8.9496 8.9713 8.9713 9.7981 9.7981 9.8296 9.8296 10.8360 10.8360 10.9998 10.9998 11.0374 11.0374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2534 ( 15052 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4214 -91.4214 -91.4191 -91.4191 -91.4189 -91.4189 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2607 -91.2607 -91.2565 -91.2565 -91.2560 -91.2560 -91.2521 -91.2521 -91.2512 -91.2512 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -1.5655 -1.5655 0.2797 0.2797 1.3519 1.3519 1.7905 1.7905 1.9892 1.9892 2.6744 2.6744 3.1978 3.1978 3.5529 3.5529 3.7339 3.7339 3.9713 3.9713 4.1974 4.1974 4.8790 4.8790 5.0158 5.0158 5.6437 5.6437 5.7535 5.7535 5.7892 5.7892 5.9527 5.9527 6.4958 6.4958 6.5704 6.5704 6.8971 6.8971 7.3307 7.3307 7.8293 7.8293 8.4790 8.4790 9.4681 9.4681 9.8968 9.8968 10.1317 10.1317 10.9413 10.9413 11.0805 11.0805 11.4068 11.4068 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 0.6862 0.6862 0.0000 0.0000 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 0.0000-0.5067 ( 15032 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4193 -91.4193 -91.4189 -91.4189 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2590 -91.2590 -91.2588 -91.2588 -91.2567 -91.2567 -91.2516 -91.2516 -91.2496 -91.2496 -91.2472 -91.2472 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -1.0457 -1.0457 -0.6247 -0.6247 1.4317 1.4317 2.0045 2.0045 2.3514 2.3514 2.6917 2.6917 2.8134 2.8134 3.1453 3.1453 3.5368 3.5368 3.8740 3.8740 4.3494 4.3494 4.7355 4.7355 5.5716 5.5716 5.6820 5.6820 5.7203 5.7203 6.0835 6.0835 6.5280 6.5280 6.7020 6.7020 6.9654 6.9654 6.9773 6.9773 6.9941 6.9941 7.4125 7.4125 8.4100 8.4100 9.6079 9.6079 9.7034 9.7034 10.1593 10.1593 10.4905 10.4905 11.2811 11.2812 11.3571 11.3571 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 0.0000 0.0000 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 0.2519-0.0275 ( 15052 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4214 -91.4214 -91.4191 -91.4191 -91.4189 -91.4189 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2607 -91.2607 -91.2565 -91.2565 -91.2560 -91.2560 -91.2521 -91.2521 -91.2512 -91.2512 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -1.5655 -1.5655 0.2797 0.2797 1.3519 1.3519 1.7905 1.7905 1.9892 1.9892 2.6744 2.6744 3.1978 3.1978 3.5529 3.5529 3.7339 3.7339 3.9713 3.9713 4.1974 4.1974 4.8790 4.8790 5.0158 5.0158 5.6437 5.6437 5.7535 5.7535 5.7892 5.7892 5.9527 5.9527 6.4958 6.4958 6.5704 6.5704 6.8971 6.8971 7.3307 7.3307 7.8293 7.8293 8.4790 8.4790 9.4681 9.4681 9.8968 9.8968 10.1317 10.1317 10.9413 10.9413 11.0805 11.0805 11.4068 11.4068 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 0.6862 0.6862 0.0000 0.0000 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 0.2519 0.2259 ( 15055 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4191 -91.4191 -91.4190 -91.4190 -91.4152 -91.4152 -91.4151 -91.4151 -91.4131 -91.4131 -91.2608 -91.2608 -91.2567 -91.2567 -91.2557 -91.2557 -91.2519 -91.2519 -91.2514 -91.2514 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -1.3871 -1.3871 0.5178 0.5178 0.7151 0.7151 1.4077 1.4077 2.3371 2.3371 2.6471 2.6471 2.7964 2.7964 3.7234 3.7234 3.8126 3.8126 3.9070 3.9070 4.5762 4.5762 4.7788 4.7788 5.2249 5.2249 5.2863 5.2863 5.7259 5.7259 5.8473 5.8473 6.0620 6.0620 6.6585 6.6585 6.7244 6.7244 7.2463 7.2463 7.3518 7.3518 8.2337 8.2337 8.6095 8.6095 9.2572 9.2572 9.8580 9.8580 10.1484 10.1484 10.6195 10.6195 11.4547 11.4548 11.5600 11.5600 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 0.0000 0.0000 0.0000 0.0000 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 0.2519-0.5342 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4190 -91.4190 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2597 -91.2597 -91.2578 -91.2578 -91.2573 -91.2573 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.8644 -0.8644 -0.3731 -0.3731 0.7375 0.7375 1.5392 1.5392 2.2229 2.2229 2.5036 2.5036 3.0515 3.0515 3.3066 3.3066 3.8242 3.8242 4.1039 4.1039 4.7717 4.7717 5.0945 5.0945 5.1204 5.1204 5.5342 5.5342 5.6874 5.6874 5.8951 5.8951 6.2713 6.2713 6.3468 6.3468 6.8910 6.8910 7.1095 7.1095 7.8250 7.8250 8.1809 8.1809 8.7159 8.7159 9.5201 9.5201 9.6493 9.6493 9.9651 9.9651 10.2922 10.2922 10.7776 10.7776 11.5295 11.5295 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 0.7492 0.7492 0.0000 0.0000 0.0000 0.0000 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 0.2519-0.2808 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4192 -91.4192 -91.4190 -91.4190 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2594 -91.2594 -91.2577 -91.2577 -91.2577 -91.2577 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2462 -91.2462 -91.2456 -91.2456 -91.2436 -91.2436 -1.2889 -1.2889 0.3153 0.3153 0.3773 0.3773 2.0625 2.0625 2.0991 2.0991 2.5897 2.5897 3.0096 3.0096 3.3937 3.3937 4.2135 4.2135 4.2536 4.2536 4.6585 4.6585 4.6842 4.6842 5.0821 5.0821 5.1618 5.1618 5.6539 5.6539 5.7272 5.7272 6.0682 6.0682 6.6219 6.6219 6.8821 6.8821 6.8981 6.8981 7.5431 7.5431 7.9765 7.9765 8.3656 8.3656 9.4112 9.4112 9.9642 9.9642 10.0314 10.0314 10.6858 10.6858 10.9559 10.9559 11.1793 11.1793 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5037 0.0549 ( 15032 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4193 -91.4193 -91.4189 -91.4189 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2590 -91.2590 -91.2588 -91.2588 -91.2567 -91.2567 -91.2516 -91.2516 -91.2496 -91.2496 -91.2471 -91.2471 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -1.0457 -1.0457 -0.6247 -0.6247 1.4317 1.4317 2.0045 2.0045 2.3514 2.3514 2.6917 2.6917 2.8134 2.8134 3.1453 3.1453 3.5368 3.5368 3.8740 3.8740 4.3494 4.3494 4.7355 4.7355 5.5716 5.5716 5.6820 5.6820 5.7203 5.7203 6.0835 6.0835 6.5280 6.5280 6.7020 6.7020 6.9654 6.9654 6.9773 6.9773 6.9941 6.9941 7.4125 7.4125 8.4100 8.4100 9.6079 9.6079 9.7034 9.7034 10.1593 10.1593 10.4905 10.4905 11.2811 11.2811 11.3570 11.3571 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 0.0000 0.0000 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 = 0.0000-0.5037 0.3083 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4190 -91.4190 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2597 -91.2597 -91.2578 -91.2578 -91.2573 -91.2573 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.8644 -0.8644 -0.3731 -0.3731 0.7375 0.7375 1.5392 1.5392 2.2229 2.2229 2.5036 2.5036 3.0515 3.0515 3.3066 3.3066 3.8242 3.8242 4.1039 4.1039 4.7717 4.7717 5.0945 5.0945 5.1204 5.1204 5.5342 5.5342 5.6874 5.6874 5.8951 5.8951 6.2713 6.2713 6.3468 6.3468 6.8910 6.8910 7.1095 7.1095 7.8250 7.8250 8.1809 8.1809 8.7159 8.7159 9.5201 9.5201 9.6493 9.6493 9.9651 9.9651 10.2922 10.2922 10.7776 10.7776 11.5295 11.5295 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 0.7492 0.7492 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5037-0.4518 ( 15036 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4210 -91.4210 -91.4193 -91.4193 -91.4191 -91.4191 -91.4152 -91.4152 -91.4150 -91.4150 -91.4131 -91.4131 -91.2593 -91.2593 -91.2592 -91.2592 -91.2563 -91.2563 -91.2514 -91.2514 -91.2497 -91.2497 -91.2472 -91.2472 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -0.4565 -0.4565 -0.1080 -0.1080 0.2110 0.2110 0.7597 0.7597 2.3935 2.3935 2.5435 2.5435 3.1637 3.1637 3.2041 3.2041 3.8299 3.8299 4.0520 4.0520 4.8904 4.8904 5.0739 5.0739 5.4081 5.4081 5.5595 5.5595 5.7224 5.7224 6.1378 6.1378 6.1396 6.1396 6.5806 6.5806 6.6504 6.6504 7.0064 7.0064 8.4444 8.4444 8.9651 8.9651 9.0955 9.0955 9.3129 9.3129 9.4073 9.4073 9.6526 9.6526 9.7278 9.7278 10.9293 10.9293 11.3934 11.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0306-0.0275 ( 15052 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4214 -91.4214 -91.4191 -91.4191 -91.4189 -91.4189 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2607 -91.2607 -91.2565 -91.2565 -91.2560 -91.2560 -91.2521 -91.2521 -91.2512 -91.2512 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -1.5655 -1.5655 0.2797 0.2797 1.3519 1.3519 1.7905 1.7905 1.9892 1.9892 2.6744 2.6744 3.1978 3.1978 3.5529 3.5529 3.7339 3.7339 3.9713 3.9713 4.1974 4.1974 4.8790 4.8790 5.0158 5.0158 5.6437 5.6437 5.7535 5.7535 5.7892 5.7892 5.9527 5.9527 6.4958 6.4958 6.5704 6.5704 6.8971 6.8971 7.3307 7.3307 7.8293 7.8293 8.4790 8.4790 9.4681 9.4681 9.8968 9.8968 10.1317 10.1317 10.9413 10.9414 11.0805 11.0805 11.4068 11.4068 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 0.6862 0.6862 0.0000 0.0000 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 = 0.2500-0.0306 0.2259 ( 15055 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4191 -91.4191 -91.4190 -91.4190 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2608 -91.2608 -91.2567 -91.2567 -91.2557 -91.2557 -91.2519 -91.2519 -91.2514 -91.2514 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -1.3871 -1.3871 0.5178 0.5178 0.7151 0.7151 1.4077 1.4077 2.3371 2.3371 2.6471 2.6471 2.7964 2.7964 3.7234 3.7234 3.8126 3.8126 3.9070 3.9070 4.5762 4.5762 4.7788 4.7788 5.2249 5.2249 5.2863 5.2863 5.7259 5.7259 5.8473 5.8473 6.0620 6.0620 6.6585 6.6585 6.7244 6.7244 7.2463 7.2463 7.3518 7.3518 8.2337 8.2337 8.6095 8.6095 9.2572 9.2572 9.8580 9.8580 10.1484 10.1484 10.6195 10.6195 11.4549 11.4549 11.5600 11.5600 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0306-0.5342 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4190 -91.4190 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2597 -91.2597 -91.2578 -91.2578 -91.2573 -91.2573 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.8644 -0.8644 -0.3731 -0.3731 0.7375 0.7375 1.5392 1.5392 2.2229 2.2229 2.5036 2.5036 3.0515 3.0515 3.3066 3.3066 3.8242 3.8242 4.1039 4.1039 4.7717 4.7717 5.0945 5.0945 5.1204 5.1204 5.5342 5.5342 5.6874 5.6874 5.8951 5.8951 6.2713 6.2713 6.3468 6.3468 6.8910 6.8910 7.1095 7.1095 7.8250 7.8250 8.1809 8.1809 8.7159 8.7159 9.5201 9.5201 9.6493 9.6493 9.9651 9.9651 10.2922 10.2922 10.7776 10.7776 11.5295 11.5295 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 0.7492 0.7492 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0306-0.2808 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4192 -91.4192 -91.4190 -91.4190 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2594 -91.2594 -91.2577 -91.2577 -91.2577 -91.2577 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2462 -91.2462 -91.2456 -91.2456 -91.2436 -91.2436 -1.2889 -1.2889 0.3153 0.3153 0.3773 0.3773 2.0625 2.0625 2.0991 2.0991 2.5897 2.5897 3.0096 3.0096 3.3937 3.3937 4.2135 4.2135 4.2536 4.2536 4.6585 4.6585 4.6842 4.6842 5.0821 5.0821 5.1618 5.1618 5.6539 5.6539 5.7272 5.7272 6.0682 6.0682 6.6219 6.6219 6.8821 6.8821 6.8981 6.8981 7.5431 7.5431 7.9765 7.9765 8.3656 8.3656 9.4112 9.4112 9.9642 9.9642 10.0314 10.0314 10.6858 10.6858 10.9559 10.9560 11.1793 11.1793 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 0.0000 0.0000 0.0000 0.0000 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 0.2213-0.0549 ( 15055 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4191 -91.4191 -91.4190 -91.4190 -91.4152 -91.4152 -91.4151 -91.4151 -91.4131 -91.4131 -91.2608 -91.2608 -91.2567 -91.2567 -91.2557 -91.2557 -91.2519 -91.2519 -91.2514 -91.2514 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -1.3871 -1.3871 0.5178 0.5178 0.7151 0.7151 1.4077 1.4077 2.3371 2.3371 2.6471 2.6471 2.7964 2.7964 3.7234 3.7234 3.8126 3.8126 3.9070 3.9070 4.5762 4.5762 4.7788 4.7788 5.2249 5.2249 5.2863 5.2863 5.7259 5.7259 5.8473 5.8473 6.0620 6.0620 6.6585 6.6585 6.7244 6.7244 7.2463 7.2463 7.3518 7.3518 8.2337 8.2337 8.6095 8.6095 9.2572 9.2572 9.8580 9.8580 10.1484 10.1484 10.6195 10.6195 11.4547 11.4547 11.5600 11.5600 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 0.0000 0.0000 0.0000 0.0000 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 0.2213 0.1984 ( 15050 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4212 -91.4212 -91.4191 -91.4191 -91.4191 -91.4191 -91.4151 -91.4151 -91.4151 -91.4151 -91.4130 -91.4130 -91.2617 -91.2617 -91.2545 -91.2545 -91.2545 -91.2545 -91.2532 -91.2532 -91.2532 -91.2532 -91.2476 -91.2476 -91.2453 -91.2453 -91.2453 -91.2453 -91.2436 -91.2436 -1.2598 -1.2598 0.7279 0.7279 0.7451 0.7451 1.4143 1.4143 1.9458 1.9458 1.9593 1.9593 2.8049 2.8049 3.5590 3.5590 3.5934 3.5934 4.0379 4.0379 4.7722 4.7722 4.7852 4.7852 5.4613 5.4613 5.4829 5.4829 5.8487 5.8487 5.8700 5.8700 6.4694 6.4694 6.4826 6.4826 6.7024 6.7024 7.7008 7.7008 7.7093 7.7093 8.5009 8.5009 8.7259 8.7259 8.7449 8.7449 10.4445 10.4445 10.4713 10.4713 11.2289 11.2289 11.2340 11.2340 11.2696 11.2696 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.2213-0.5616 ( 15002 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4191 -91.4191 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2611 -91.2611 -91.2563 -91.2563 -91.2559 -91.2559 -91.2521 -91.2521 -91.2512 -91.2512 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -0.7505 -0.7505 -0.1553 -0.1553 0.8782 0.8782 1.3696 1.3696 1.6848 1.6848 2.0653 2.0653 2.5924 2.5924 3.6959 3.6959 3.8841 3.8841 4.2540 4.2540 4.3283 4.3283 5.2008 5.2008 5.6936 5.6936 5.8970 5.8970 5.9479 5.9479 6.0760 6.0760 6.2072 6.2072 6.5864 6.5864 6.6826 6.6826 6.9719 6.9719 7.7857 7.7857 8.0028 8.0028 9.4777 9.4777 9.5889 9.5889 9.7866 9.7866 10.2524 10.2524 10.9108 10.9108 11.2117 11.2117 11.3576 11.3576 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 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 0.2213-0.3083 ( 15001 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4212 -91.4212 -91.4191 -91.4191 -91.4191 -91.4191 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2593 -91.2593 -91.2588 -91.2588 -91.2565 -91.2565 -91.2515 -91.2515 -91.2497 -91.2497 -91.2472 -91.2472 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -1.0692 -1.0692 0.3805 0.3805 0.5879 0.5879 0.8598 0.8598 1.9773 1.9773 2.5077 2.5077 3.4574 3.4574 3.5434 3.5434 4.3339 4.3339 4.3418 4.3418 4.5430 4.5430 4.9925 4.9925 5.0163 5.0163 5.2812 5.2812 5.3703 5.3703 5.9509 5.9509 6.0419 6.0419 6.5790 6.5790 6.6095 6.6095 7.5211 7.5211 7.7560 7.7560 7.9216 7.9216 8.5771 8.5771 9.3369 9.3369 9.6909 9.6909 10.2247 10.2247 10.6273 10.6273 11.4371 11.4371 11.4648 11.4648 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 0.9979 0.9979 0.0025 0.0025 0.0000 0.0000 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 = 0.2500-0.5344 0.0275 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4190 -91.4190 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2597 -91.2597 -91.2578 -91.2578 -91.2573 -91.2573 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.8644 -0.8644 -0.3731 -0.3731 0.7375 0.7375 1.5392 1.5392 2.2229 2.2229 2.5036 2.5036 3.0515 3.0515 3.3066 3.3066 3.8242 3.8242 4.1039 4.1039 4.7717 4.7717 5.0945 5.0945 5.1204 5.1204 5.5342 5.5342 5.6874 5.6874 5.8951 5.8951 6.2713 6.2713 6.3468 6.3468 6.8910 6.8910 7.1095 7.1095 7.8250 7.8250 8.1809 8.1809 8.7159 8.7159 9.5201 9.5201 9.6493 9.6493 9.9651 9.9651 10.2922 10.2922 10.7776 10.7776 11.5295 11.5295 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 0.7492 0.7492 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5344 0.2808 ( 15002 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4191 -91.4191 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2611 -91.2611 -91.2563 -91.2563 -91.2559 -91.2559 -91.2521 -91.2521 -91.2511 -91.2511 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -0.7505 -0.7505 -0.1553 -0.1553 0.8782 0.8782 1.3696 1.3696 1.6848 1.6848 2.0653 2.0653 2.5924 2.5924 3.6959 3.6959 3.8841 3.8841 4.2540 4.2540 4.3283 4.3283 5.2008 5.2008 5.6936 5.6936 5.8970 5.8970 5.9479 5.9479 6.0760 6.0760 6.2072 6.2072 6.5864 6.5864 6.6826 6.6826 6.9719 6.9719 7.7857 7.7857 8.0028 8.0028 9.4777 9.4777 9.5889 9.5889 9.7866 9.7866 10.2524 10.2524 10.9108 10.9108 11.2117 11.2117 11.3576 11.3576 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5344-0.4793 ( 15011 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4209 -91.4209 -91.4193 -91.4193 -91.4192 -91.4192 -91.4152 -91.4152 -91.4151 -91.4151 -91.4131 -91.4131 -91.2613 -91.2613 -91.2565 -91.2565 -91.2556 -91.2556 -91.2519 -91.2519 -91.2513 -91.2513 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -0.3056 -0.3056 0.1245 0.1245 0.3525 0.3525 1.0247 1.0247 1.1863 1.1863 2.0296 2.0296 2.5737 2.5737 3.4708 3.4708 4.1445 4.1445 4.4434 4.4434 5.4282 5.4282 5.4428 5.4428 5.5625 5.5625 5.6638 5.6638 5.9213 5.9213 6.0294 6.0294 6.0373 6.0373 6.4614 6.4614 6.7095 6.7095 6.8483 6.8483 7.4694 7.4694 8.9022 8.9022 9.2094 9.2094 10.0898 10.0898 10.1650 10.1650 10.2772 10.2772 10.8039 10.8039 10.9299 10.9299 11.2414 11.2414 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5344-0.2259 ( 15028 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4210 -91.4210 -91.4193 -91.4193 -91.4191 -91.4191 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2600 -91.2600 -91.2575 -91.2575 -91.2574 -91.2574 -91.2510 -91.2510 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.6068 -0.6068 -0.1263 -0.1263 0.6769 0.6769 0.9260 0.9260 1.6164 1.6164 1.9669 1.9669 3.4814 3.4814 3.8249 3.8249 4.3449 4.3449 4.4342 4.4342 4.6348 4.6348 4.9851 4.9851 5.3942 5.3942 5.4169 5.4169 5.7029 5.7029 5.7833 5.7833 5.9263 5.9263 6.2533 6.2533 6.7389 6.7389 7.5708 7.5708 7.6935 7.6935 8.5267 8.5267 9.0627 9.0627 9.1845 9.1845 9.4691 9.4691 10.4337 10.4337 10.6041 10.6041 10.8390 10.8390 11.7150 11.7153 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2825 0.0000 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4192 -91.4192 -91.4190 -91.4190 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2594 -91.2594 -91.2577 -91.2577 -91.2577 -91.2577 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2462 -91.2462 -91.2456 -91.2456 -91.2436 -91.2436 -1.2889 -1.2889 0.3153 0.3153 0.3773 0.3773 2.0625 2.0625 2.0991 2.0991 2.5897 2.5897 3.0096 3.0096 3.3937 3.3937 4.2135 4.2135 4.2536 4.2536 4.6585 4.6585 4.6842 4.6842 5.0821 5.0821 5.1618 5.1618 5.6539 5.6539 5.7272 5.7272 6.0682 6.0682 6.6219 6.6219 6.8821 6.8821 6.8981 6.8981 7.5431 7.5431 7.9765 7.9765 8.3656 8.3656 9.4112 9.4112 9.9642 9.9642 10.0314 10.0314 10.6858 10.6858 10.9559 10.9559 11.1793 11.1793 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2825 0.2534 ( 15001 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4212 -91.4212 -91.4192 -91.4192 -91.4191 -91.4191 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2593 -91.2593 -91.2588 -91.2588 -91.2565 -91.2565 -91.2515 -91.2515 -91.2497 -91.2497 -91.2471 -91.2471 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -1.0692 -1.0692 0.3805 0.3805 0.5879 0.5879 0.8598 0.8598 1.9773 1.9773 2.5077 2.5077 3.4574 3.4574 3.5434 3.5434 4.3339 4.3339 4.3418 4.3418 4.5430 4.5430 4.9925 4.9925 5.0163 5.0163 5.2812 5.2812 5.3703 5.3703 5.9509 5.9509 6.0419 6.0419 6.5790 6.5790 6.6095 6.6095 7.5211 7.5211 7.7560 7.7560 7.9216 7.9216 8.5771 8.5771 9.3369 9.3369 9.6909 9.6909 10.2247 10.2247 10.6273 10.6273 11.4371 11.4371 11.4648 11.4648 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 0.9979 0.9979 0.0025 0.0025 0.0000 0.0000 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 = 0.2500-0.2825-0.5067 ( 15028 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4210 -91.4210 -91.4193 -91.4193 -91.4191 -91.4191 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2600 -91.2600 -91.2575 -91.2575 -91.2574 -91.2574 -91.2510 -91.2510 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.6068 -0.6068 -0.1263 -0.1263 0.6769 0.6769 0.9260 0.9260 1.6164 1.6164 1.9669 1.9669 3.4814 3.4814 3.8249 3.8249 4.3449 4.3449 4.4342 4.4342 4.6348 4.6348 4.9851 4.9851 5.3942 5.3942 5.4169 5.4169 5.7029 5.7029 5.7833 5.7833 5.9263 5.9263 6.2533 6.2533 6.7389 6.7389 7.5708 7.5708 7.6935 7.6935 8.5267 8.5267 9.0627 9.0627 9.1845 9.1845 9.4691 9.4691 10.4337 10.4337 10.6041 10.6041 10.8390 10.8390 11.7150 11.7151 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2825-0.2534 ( 15001 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4212 -91.4212 -91.4192 -91.4192 -91.4191 -91.4191 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2593 -91.2593 -91.2588 -91.2588 -91.2565 -91.2565 -91.2515 -91.2515 -91.2497 -91.2497 -91.2472 -91.2472 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -1.0692 -1.0692 0.3805 0.3805 0.5879 0.5879 0.8598 0.8598 1.9773 1.9773 2.5077 2.5077 3.4574 3.4574 3.5434 3.5434 4.3339 4.3339 4.3418 4.3418 4.5430 4.5430 4.9925 4.9925 5.0163 5.0163 5.2812 5.2812 5.3703 5.3703 5.9510 5.9510 6.0419 6.0419 6.5790 6.5790 6.6095 6.6095 7.5211 7.5211 7.7560 7.7560 7.9216 7.9216 8.5771 8.5771 9.3369 9.3369 9.6909 9.6909 10.2247 10.2247 10.6273 10.6273 11.4371 11.4371 11.4648 11.4648 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 0.9979 0.9979 0.0025 0.0025 0.0000 0.0000 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 0.0612 0.0549 ( 15032 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4213 -91.4213 -91.4193 -91.4193 -91.4189 -91.4189 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2590 -91.2590 -91.2588 -91.2588 -91.2567 -91.2567 -91.2516 -91.2516 -91.2496 -91.2496 -91.2471 -91.2471 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -1.0457 -1.0457 -0.6247 -0.6247 1.4317 1.4317 2.0045 2.0045 2.3514 2.3514 2.6917 2.6917 2.8134 2.8134 3.1453 3.1453 3.5368 3.5368 3.8740 3.8740 4.3494 4.3494 4.7355 4.7355 5.5716 5.5716 5.6820 5.6820 5.7203 5.7203 6.0835 6.0835 6.5280 6.5280 6.7020 6.7020 6.9654 6.9654 6.9773 6.9773 6.9941 6.9941 7.4125 7.4125 8.4100 8.4100 9.6079 9.6079 9.7034 9.7034 10.1593 10.1593 10.4905 10.4905 11.2811 11.2812 11.3571 11.3571 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 0.0000 0.0000 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 0.0612 0.3083 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4190 -91.4190 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2597 -91.2597 -91.2578 -91.2578 -91.2573 -91.2573 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.8644 -0.8644 -0.3731 -0.3731 0.7375 0.7375 1.5392 1.5392 2.2229 2.2229 2.5036 2.5036 3.0515 3.0515 3.3066 3.3066 3.8242 3.8242 4.1039 4.1039 4.7717 4.7717 5.0945 5.0945 5.1204 5.1204 5.5342 5.5342 5.6874 5.6874 5.8951 5.8951 6.2713 6.2713 6.3468 6.3468 6.8910 6.8910 7.1095 7.1095 7.8250 7.8250 8.1809 8.1809 8.7159 8.7159 9.5201 9.5201 9.6493 9.6493 9.9651 9.9651 10.2922 10.2922 10.7776 10.7776 11.5295 11.5295 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 0.7492 0.7492 0.0000 0.0000 0.0000 0.0000 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 0.0612-0.4518 ( 15036 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4210 -91.4210 -91.4193 -91.4193 -91.4191 -91.4191 -91.4152 -91.4152 -91.4150 -91.4150 -91.4131 -91.4131 -91.2593 -91.2593 -91.2591 -91.2591 -91.2563 -91.2563 -91.2514 -91.2514 -91.2497 -91.2497 -91.2472 -91.2472 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -0.4565 -0.4565 -0.1080 -0.1080 0.2110 0.2110 0.7597 0.7597 2.3935 2.3935 2.5435 2.5435 3.1637 3.1637 3.2041 3.2041 3.8299 3.8299 4.0520 4.0520 4.8904 4.8904 5.0739 5.0739 5.4081 5.4081 5.5595 5.5595 5.7224 5.7224 6.1378 6.1378 6.1396 6.1396 6.5806 6.5806 6.6504 6.6504 7.0064 7.0064 8.4444 8.4444 8.9651 8.9651 9.0955 9.0955 9.3129 9.3129 9.4073 9.4073 9.6526 9.6526 9.7278 9.7278 10.9293 10.9293 11.3934 11.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3131 0.0275 ( 15030 PWs) bands (ev): -91.7474 -91.7474 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4190 -91.4190 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2597 -91.2597 -91.2578 -91.2578 -91.2573 -91.2573 -91.2511 -91.2511 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.8644 -0.8644 -0.3731 -0.3731 0.7375 0.7375 1.5392 1.5392 2.2229 2.2229 2.5036 2.5036 3.0515 3.0515 3.3066 3.3066 3.8242 3.8242 4.1039 4.1039 4.7717 4.7717 5.0945 5.0945 5.1204 5.1204 5.5342 5.5342 5.6874 5.6874 5.8951 5.8951 6.2713 6.2713 6.3468 6.3468 6.8910 6.8910 7.1095 7.1095 7.8250 7.8250 8.1809 8.1809 8.7159 8.7159 9.5201 9.5201 9.6493 9.6493 9.9651 9.9651 10.2922 10.2922 10.7776 10.7776 11.5295 11.5295 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 0.7492 0.7492 0.0000 0.0000 0.0000 0.0000 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 0.3131 0.2808 ( 15002 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4211 -91.4211 -91.4193 -91.4193 -91.4191 -91.4191 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2611 -91.2611 -91.2563 -91.2563 -91.2559 -91.2559 -91.2521 -91.2521 -91.2512 -91.2512 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -0.7505 -0.7505 -0.1553 -0.1553 0.8782 0.8782 1.3696 1.3696 1.6848 1.6848 2.0653 2.0653 2.5924 2.5924 3.6959 3.6959 3.8841 3.8841 4.2540 4.2540 4.3283 4.3283 5.2008 5.2008 5.6936 5.6936 5.8970 5.8970 5.9479 5.9479 6.0760 6.0760 6.2072 6.2072 6.5864 6.5864 6.6826 6.6826 6.9719 6.9719 7.7857 7.7857 8.0028 8.0028 9.4777 9.4777 9.5889 9.5889 9.7866 9.7866 10.2524 10.2524 10.9108 10.9108 11.2117 11.2117 11.3576 11.3576 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 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 0.3131-0.4793 ( 15011 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4209 -91.4209 -91.4193 -91.4193 -91.4192 -91.4192 -91.4151 -91.4151 -91.4151 -91.4151 -91.4131 -91.4131 -91.2613 -91.2613 -91.2565 -91.2565 -91.2556 -91.2556 -91.2519 -91.2519 -91.2513 -91.2513 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -0.3056 -0.3056 0.1245 0.1245 0.3525 0.3525 1.0247 1.0247 1.1863 1.1863 2.0296 2.0296 2.5737 2.5737 3.4708 3.4708 4.1445 4.1445 4.4434 4.4434 5.4282 5.4282 5.4428 5.4428 5.5625 5.5625 5.6638 5.6638 5.9213 5.9213 6.0294 6.0294 6.0373 6.0373 6.4614 6.4614 6.7095 6.7095 6.8483 6.8483 7.4694 7.4694 8.9022 8.9022 9.2094 9.2094 10.0898 10.0898 10.1650 10.1650 10.2772 10.2772 10.8039 10.8039 10.9299 10.9299 11.2414 11.2414 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 0.0000 0.0000 0.0000 0.0000 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 0.3131-0.2259 ( 15028 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4210 -91.4210 -91.4193 -91.4193 -91.4191 -91.4191 -91.4151 -91.4151 -91.4150 -91.4150 -91.4131 -91.4131 -91.2600 -91.2600 -91.2575 -91.2575 -91.2574 -91.2574 -91.2510 -91.2510 -91.2498 -91.2498 -91.2477 -91.2477 -91.2463 -91.2463 -91.2456 -91.2456 -91.2436 -91.2436 -0.6068 -0.6068 -0.1263 -0.1263 0.6769 0.6769 0.9260 0.9260 1.6164 1.6164 1.9669 1.9669 3.4814 3.4814 3.8249 3.8249 4.3449 4.3449 4.4342 4.4342 4.6348 4.6348 4.9851 4.9851 5.3942 5.3942 5.4169 5.4169 5.7029 5.7029 5.7833 5.7833 5.9263 5.9263 6.2533 6.2533 6.7389 6.7389 7.5708 7.5708 7.6935 7.6935 8.5267 8.5267 9.0627 9.0627 9.1845 9.1845 9.4691 9.4691 10.4337 10.4337 10.6041 10.6041 10.8390 10.8390 11.7151 11.7153 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4425 0.1098 ( 15036 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4210 -91.4210 -91.4193 -91.4193 -91.4191 -91.4191 -91.4152 -91.4152 -91.4150 -91.4150 -91.4131 -91.4131 -91.2593 -91.2593 -91.2592 -91.2592 -91.2563 -91.2563 -91.2513 -91.2513 -91.2497 -91.2497 -91.2472 -91.2472 -91.2468 -91.2468 -91.2455 -91.2455 -91.2436 -91.2436 -0.4565 -0.4565 -0.1080 -0.1080 0.2110 0.2110 0.7597 0.7597 2.3935 2.3935 2.5435 2.5435 3.1637 3.1637 3.2041 3.2041 3.8299 3.8299 4.0520 4.0520 4.8904 4.8904 5.0739 5.0739 5.4081 5.4081 5.5595 5.5595 5.7224 5.7224 6.1378 6.1378 6.1396 6.1396 6.5806 6.5806 6.6504 6.6504 7.0064 7.0064 8.4444 8.4444 8.9651 8.9651 9.0955 9.0955 9.3129 9.3129 9.4073 9.4073 9.6526 9.6526 9.7278 9.7278 10.9293 10.9293 11.3934 11.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4425 0.3632 ( 15011 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4209 -91.4209 -91.4193 -91.4193 -91.4192 -91.4192 -91.4152 -91.4152 -91.4151 -91.4151 -91.4131 -91.4131 -91.2613 -91.2613 -91.2565 -91.2565 -91.2556 -91.2556 -91.2519 -91.2519 -91.2513 -91.2513 -91.2474 -91.2474 -91.2459 -91.2459 -91.2454 -91.2454 -91.2436 -91.2436 -0.3056 -0.3056 0.1245 0.1245 0.3525 0.3525 1.0247 1.0247 1.1863 1.1863 2.0296 2.0296 2.5737 2.5737 3.4708 3.4708 4.1445 4.1445 4.4434 4.4434 5.4282 5.4282 5.4428 5.4428 5.5625 5.5625 5.6638 5.6638 5.9213 5.9213 6.0294 6.0294 6.0373 6.0373 6.4614 6.4614 6.7095 6.7095 6.8483 6.8483 7.4694 7.4694 8.9022 8.9022 9.2094 9.2094 10.0898 10.0898 10.1650 10.1650 10.2772 10.2772 10.8039 10.8039 10.9299 10.9299 11.2414 11.2414 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4425-0.3969 ( 14954 PWs) bands (ev): -91.7473 -91.7473 -91.7440 -91.7440 -91.4208 -91.4208 -91.4193 -91.4193 -91.4193 -91.4193 -91.4151 -91.4151 -91.4151 -91.4151 -91.4130 -91.4130 -91.2620 -91.2620 -91.2544 -91.2544 -91.2543 -91.2543 -91.2532 -91.2532 -91.2531 -91.2531 -91.2476 -91.2476 -91.2453 -91.2453 -91.2453 -91.2453 -91.2436 -91.2436 0.1014 0.1014 0.2806 0.2806 0.5798 0.5798 0.5894 0.5894 1.4259 1.4259 1.4661 1.4661 1.8306 1.8306 2.6968 2.6968 4.9035 4.9035 5.5603 5.5603 5.5734 5.5734 5.6659 5.6659 5.6864 5.6864 5.8629 5.8629 5.8741 5.8741 5.8970 5.8970 5.9070 5.9070 6.3902 6.3902 6.5477 6.5477 6.8547 6.8547 6.8743 6.8743 9.3199 9.3199 9.3576 9.3576 10.5069 10.5069 10.5207 10.5207 10.9863 10.9863 11.2817 11.2817 11.3174 11.3175 11.3785 11.3785 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 0.0000 0.0000 0.0000 0.0000 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 7.8399 ev ! total energy = -520.45792731 Ry Harris-Foulkes estimate = -520.45792731 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -309.91213351 Ry hartree contribution = 113.30970541 Ry xc contribution = -110.86657679 Ry ewald contribution = -212.98857120 Ry smearing contrib. (-TS) = -0.00035122 Ry convergence has been achieved in 11 iterations Writing output data file Zr2Be17.save init_run : 11.81s CPU 12.03s WALL ( 1 calls) electrons : 228.11s CPU 229.67s WALL ( 1 calls) Called by init_run: wfcinit : 10.98s CPU 11.14s WALL ( 1 calls) potinit : 0.22s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 196.86s CPU 198.20s WALL ( 12 calls) sum_band : 29.98s CPU 30.16s WALL ( 12 calls) v_of_rho : 0.32s CPU 0.34s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.30s CPU 0.31s WALL ( 12 calls) newd : 0.56s CPU 0.59s WALL ( 12 calls) mix_rho : 0.21s CPU 0.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.03s CPU 1.04s WALL ( 900 calls) cegterg : 189.61s CPU 190.80s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.78s WALL ( 432 calls) addusdens : 0.62s CPU 0.64s WALL ( 12 calls) Called by *egterg: h_psi : 130.06s CPU 131.02s WALL ( 2016 calls) s_psi : 8.95s CPU 8.94s WALL ( 2016 calls) g_psi : 0.33s CPU 0.38s WALL ( 1548 calls) cdiaghg : 29.13s CPU 29.37s WALL ( 1944 calls) cegterg:over : 9.91s CPU 9.97s WALL ( 1548 calls) cegterg:upda : 9.58s CPU 9.45s WALL ( 1548 calls) cegterg:last : 2.88s CPU 2.96s WALL ( 432 calls) cdiaghg:chol : 1.84s CPU 1.75s WALL ( 1944 calls) cdiaghg:inve : 1.32s CPU 1.30s WALL ( 1944 calls) cdiaghg:para : 2.21s CPU 2.28s WALL ( 3888 calls) Called by h_psi: h_psi:vloc : 108.48s CPU 109.28s WALL ( 2016 calls) h_psi:vnl : 20.89s CPU 21.05s WALL ( 2016 calls) add_vuspsi : 9.83s CPU 9.85s WALL ( 2016 calls) General routines calbec : 14.72s CPU 14.86s WALL ( 2448 calls) fft : 0.72s CPU 0.71s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 113.76s CPU 114.39s WALL ( 542208 calls) interpolate : 0.23s CPU 0.22s WALL ( 96 calls) Parallel routines fft_scatter : 36.48s CPU 36.78s WALL ( 542670 calls) PWSCF : 4m 7.28s CPU 4m11.53s WALL This run was terminated on: 14:24:19 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=