Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 194 109 29 11283 4748 676 Max 195 110 30 11289 4779 680 Sum 7005 3941 1079 406283 171447 24437 bravais-lattice index = 14 lattice parameter (alat) = 16.1628 a.u. unit-cell volume = 4068.5303 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 16.162826 celldm(2)= 1.052613 celldm(3)= 1.068631 celldm(4)= -0.102098 celldm(5)= -0.445417 celldm(6)= -0.198342 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.208777 1.031701 0.000000 ) a(3) = ( -0.475986 -0.207638 0.933968 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.202362 0.554627 ) b(2) = ( 0.000000 0.969273 0.215487 ) b(3) = ( 0.000000 0.000000 1.070701 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Cl 7.00 35.45300 Cl( 1.00) Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3569003), wk = 0.0555556 k( 3) = ( 0.0000000 0.3230911 0.0718291), wk = 0.0555556 k( 4) = ( 0.0000000 0.3230911 0.4287294), wk = 0.0555556 k( 5) = ( 0.0000000 0.3230911 -0.2850712), wk = 0.0555556 k( 6) = ( 0.2500000 0.0505905 0.1386568), wk = 0.0555556 k( 7) = ( 0.2500000 0.0505905 0.4955571), wk = 0.0555556 k( 8) = ( 0.2500000 0.0505905 -0.2182434), wk = 0.0555556 k( 9) = ( 0.2500000 0.3736816 0.2104859), wk = 0.0555556 k( 10) = ( 0.2500000 0.3736816 0.5673862), wk = 0.0555556 k( 11) = ( 0.2500000 0.3736816 -0.1464143), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2725006 0.0668278), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2725006 0.4237280), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2725006 -0.2900725), wk = 0.0555556 k( 15) = ( -0.5000000 -0.1011810 -0.2773137), wk = 0.0277778 k( 16) = ( -0.5000000 -0.1011810 0.0795866), wk = 0.0555556 k( 17) = ( -0.5000000 0.2219101 -0.2054846), wk = 0.0555556 k( 18) = ( -0.5000000 0.2219101 0.1514157), wk = 0.0555556 k( 19) = ( -0.5000000 0.2219101 -0.5623849), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 406283 G-vectors FFT dimensions: ( 96, 100, 100) Smooth grid: 171447 G-vectors FFT dimensions: ( 72, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.17 Mb ( 1208, 172) NL pseudopotentials 7.15 Mb ( 604, 776) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.09 Mb ( 11289) G-vector shells 0.08 Mb ( 11121) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.68 Mb ( 1208, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 4.07 Mb ( 776, 2, 172) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.99650, renormalised to 144.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 62.7 secs total energy = -648.19959221 Ry Harris-Foulkes estimate = -649.20148204 Ry estimated scf accuracy < 1.55551122 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 4.9 total cpu time spent up to now is 111.7 secs total energy = -648.46892447 Ry Harris-Foulkes estimate = -649.15045964 Ry estimated scf accuracy < 1.31883138 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 2.7 total cpu time spent up to now is 153.4 secs total energy = -648.76117181 Ry Harris-Foulkes estimate = -648.82862531 Ry estimated scf accuracy < 0.14146511 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-05, avg # of iterations = 4.2 total cpu time spent up to now is 198.0 secs total energy = -648.79466967 Ry Harris-Foulkes estimate = -648.80186014 Ry estimated scf accuracy < 0.01794124 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.6 total cpu time spent up to now is 241.6 secs total energy = -648.79829925 Ry Harris-Foulkes estimate = -648.79851827 Ry estimated scf accuracy < 0.00072011 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 4.4 total cpu time spent up to now is 286.4 secs total energy = -648.79845903 Ry Harris-Foulkes estimate = -648.79848345 Ry estimated scf accuracy < 0.00004904 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 2.3 total cpu time spent up to now is 326.0 secs total energy = -648.79847254 Ry Harris-Foulkes estimate = -648.79847574 Ry estimated scf accuracy < 0.00000705 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 2.3 total cpu time spent up to now is 365.3 secs total energy = -648.79847436 Ry Harris-Foulkes estimate = -648.79847437 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 407.0 secs total energy = -648.79847445 Ry Harris-Foulkes estimate = -648.79847447 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 446.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21435 PWs) bands (ev): -14.2287 -14.2287 -13.9060 -13.9060 -13.7696 -13.7696 -13.7075 -13.7075 -13.6884 -13.6884 -13.6721 -13.6721 -13.0132 -13.0132 -13.0067 -13.0067 -12.8574 -12.8574 -12.8365 -12.8365 -12.8125 -12.8125 -12.7789 -12.7789 -12.7294 -12.7294 -12.6667 -12.6667 -12.6643 -12.6643 -12.6292 -12.6292 -10.8931 -10.8931 -9.4230 -9.4230 -6.1062 -6.1062 -5.5053 -5.5053 -5.4220 -5.4220 -5.3630 -5.3630 -4.6959 -4.6959 -4.3382 -4.3382 -3.4151 -3.4151 -3.3813 -3.3813 -3.1093 -3.1093 -2.9194 -2.9194 -2.8979 -2.8979 -2.7648 -2.7648 -2.6607 -2.6607 -2.5938 -2.5938 -2.5581 -2.5581 -2.4976 -2.4976 -2.4450 -2.4450 -1.9783 -1.9783 -1.8593 -1.8593 -1.8133 -1.8133 -1.6846 -1.6846 -1.6569 -1.6569 -1.6228 -1.6228 -1.3418 -1.3418 -1.2550 -1.2550 -1.1778 -1.1778 -1.0565 -1.0565 -0.9543 -0.9543 -0.9257 -0.9257 -0.7720 -0.7720 -0.7255 -0.7255 -0.6549 -0.6549 -0.5101 -0.5101 -0.3292 -0.3292 -0.2929 -0.2929 -0.2413 -0.2413 -0.1893 -0.1893 -0.1237 -0.1237 0.0919 0.0919 0.0940 0.0940 0.1307 0.1307 0.1439 0.1439 0.1802 0.1802 0.2919 0.2919 0.3141 0.3141 0.3740 0.3740 0.4102 0.4102 0.4510 0.4510 0.5260 0.5260 0.5722 0.5722 0.5728 0.5728 0.6425 0.6425 0.6800 0.6800 0.7606 0.7606 5.6422 5.6422 6.3158 6.3158 6.4074 6.4074 6.5021 6.5021 6.6914 6.6914 6.7723 6.7723 7.1034 7.1034 7.1683 7.1683 7.3317 7.3317 7.4034 7.4034 7.7835 7.7835 7.9442 7.9442 8.0649 8.0649 8.0845 8.0845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3569 ( 21456 PWs) bands (ev): -14.1899 -14.1899 -13.9475 -13.9475 -13.7787 -13.7787 -13.7258 -13.7258 -13.6791 -13.6791 -13.6703 -13.6703 -13.0155 -13.0155 -12.9971 -12.9971 -12.8675 -12.8675 -12.8493 -12.8493 -12.7907 -12.7907 -12.7594 -12.7594 -12.7324 -12.7324 -12.6785 -12.6785 -12.6621 -12.6621 -12.6245 -12.6245 -10.8788 -10.8788 -9.4321 -9.4321 -6.0697 -6.0697 -5.5539 -5.5539 -5.4364 -5.4364 -5.3622 -5.3622 -4.7477 -4.7477 -4.2846 -4.2846 -3.4859 -3.4859 -3.4390 -3.4390 -3.1791 -3.1791 -2.9399 -2.9399 -2.7985 -2.7985 -2.7230 -2.7230 -2.6955 -2.6955 -2.5996 -2.5996 -2.4861 -2.4861 -2.4618 -2.4618 -2.4205 -2.4205 -2.0453 -2.0453 -1.8256 -1.8256 -1.7597 -1.7597 -1.6976 -1.6976 -1.6457 -1.6457 -1.5298 -1.5298 -1.4708 -1.4708 -1.1727 -1.1727 -1.1333 -1.1333 -0.9824 -0.9824 -0.9424 -0.9424 -0.9262 -0.9262 -0.7171 -0.7171 -0.6708 -0.6708 -0.6006 -0.6006 -0.5271 -0.5271 -0.3196 -0.3196 -0.2908 -0.2908 -0.2461 -0.2461 -0.2117 -0.2117 -0.1243 -0.1243 -0.0304 -0.0304 0.0606 0.0606 0.1320 0.1320 0.1665 0.1665 0.1995 0.1995 0.2589 0.2589 0.2714 0.2714 0.3168 0.3168 0.4087 0.4087 0.4355 0.4355 0.4560 0.4560 0.4811 0.4811 0.5829 0.5829 0.6573 0.6573 0.7297 0.7297 0.7556 0.7556 5.4545 5.4545 6.4207 6.4207 6.4665 6.4665 6.5877 6.5877 6.7674 6.7674 6.8634 6.8634 7.1013 7.1013 7.1563 7.1563 7.2880 7.2880 7.3840 7.3840 7.6540 7.6540 7.8180 7.8180 7.9661 7.9662 8.0029 8.0029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3231 0.0718 ( 21425 PWs) bands (ev): -14.1925 -14.1925 -13.9566 -13.9566 -13.7582 -13.7582 -13.7135 -13.7135 -13.6937 -13.6937 -13.6758 -13.6758 -13.0136 -13.0136 -13.0004 -13.0004 -12.8408 -12.8408 -12.8294 -12.8294 -12.8105 -12.8105 -12.7704 -12.7704 -12.7467 -12.7467 -12.6830 -12.6830 -12.6543 -12.6543 -12.6301 -12.6301 -10.8795 -10.8795 -9.4334 -9.4334 -6.0773 -6.0773 -5.5018 -5.5018 -5.4322 -5.4322 -5.3587 -5.3587 -4.7946 -4.7946 -4.2943 -4.2943 -3.4525 -3.4525 -3.3933 -3.3933 -3.2618 -3.2618 -2.9360 -2.9360 -2.8121 -2.8121 -2.7027 -2.7027 -2.6614 -2.6614 -2.5779 -2.5779 -2.5462 -2.5462 -2.4876 -2.4876 -2.4107 -2.4107 -2.0019 -2.0019 -1.8944 -1.8944 -1.7849 -1.7849 -1.6534 -1.6534 -1.5943 -1.5943 -1.5578 -1.5578 -1.3942 -1.3942 -1.2057 -1.2057 -1.1315 -1.1315 -1.0554 -1.0554 -0.9420 -0.9420 -0.8755 -0.8755 -0.8245 -0.8245 -0.6687 -0.6687 -0.6084 -0.6084 -0.4737 -0.4737 -0.3652 -0.3652 -0.2717 -0.2717 -0.2018 -0.2018 -0.1673 -0.1673 -0.1244 -0.1244 -0.0418 -0.0418 0.0298 0.0298 0.0916 0.0916 0.1308 0.1308 0.1805 0.1805 0.2262 0.2262 0.2508 0.2508 0.3089 0.3089 0.3840 0.3840 0.4245 0.4245 0.5406 0.5406 0.5648 0.5648 0.6035 0.6035 0.6826 0.6826 0.7281 0.7281 0.7620 0.7620 5.5865 5.5865 6.3833 6.3833 6.5306 6.5306 6.5448 6.5448 6.7175 6.7175 6.8022 6.8022 7.1141 7.1141 7.2296 7.2296 7.3671 7.3671 7.4369 7.4369 7.5387 7.5387 7.8644 7.8644 7.9091 7.9091 8.0261 8.0261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3231 0.4287 ( 21422 PWs) bands (ev): -14.1613 -14.1613 -13.9644 -13.9644 -13.7720 -13.7720 -13.7424 -13.7424 -13.6916 -13.6916 -13.6782 -13.6782 -13.0114 -13.0114 -12.9948 -12.9948 -12.8592 -12.8592 -12.8545 -12.8545 -12.7863 -12.7863 -12.7582 -12.7582 -12.7311 -12.7311 -12.6739 -12.6739 -12.6518 -12.6518 -12.6389 -12.6389 -10.8693 -10.8693 -9.4335 -9.4335 -6.0792 -6.0792 -5.5397 -5.5397 -5.4443 -5.4443 -5.3666 -5.3666 -4.8012 -4.8012 -4.2489 -4.2489 -3.5088 -3.5088 -3.4443 -3.4443 -3.2486 -3.2486 -2.9141 -2.9141 -2.8176 -2.8176 -2.7589 -2.7589 -2.6702 -2.6702 -2.5958 -2.5958 -2.5476 -2.5476 -2.4405 -2.4405 -2.3485 -2.3485 -1.9492 -1.9492 -1.8242 -1.8242 -1.7678 -1.7678 -1.6842 -1.6842 -1.5715 -1.5715 -1.5430 -1.5430 -1.4079 -1.4079 -1.1923 -1.1923 -1.0943 -1.0943 -0.9294 -0.9294 -0.9204 -0.9204 -0.8652 -0.8652 -0.8325 -0.8325 -0.6444 -0.6444 -0.5840 -0.5840 -0.5171 -0.5171 -0.3785 -0.3785 -0.3355 -0.3355 -0.2470 -0.2470 -0.2002 -0.2002 -0.1709 -0.1709 -0.0259 -0.0259 0.0462 0.0462 0.1202 0.1202 0.1370 0.1370 0.1727 0.1727 0.1973 0.1973 0.2689 0.2689 0.3057 0.3057 0.3524 0.3524 0.3971 0.3971 0.5242 0.5242 0.5367 0.5367 0.5705 0.5705 0.6558 0.6558 0.7313 0.7313 0.7884 0.7884 5.4352 5.4352 6.3153 6.3153 6.4707 6.4707 6.6530 6.6530 6.7652 6.7652 6.9891 6.9891 7.1507 7.1507 7.1805 7.1805 7.2695 7.2695 7.4286 7.4286 7.5734 7.5734 7.8140 7.8141 7.8994 7.8995 7.9511 7.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3231-0.2851 ( 21430 PWs) bands (ev): -14.1766 -14.1766 -13.9314 -13.9314 -13.7752 -13.7752 -13.7447 -13.7447 -13.7057 -13.7057 -13.6735 -13.6735 -13.0153 -13.0153 -12.9987 -12.9987 -12.8756 -12.8756 -12.8341 -12.8341 -12.8021 -12.8021 -12.7462 -12.7462 -12.7351 -12.7351 -12.6710 -12.6710 -12.6530 -12.6530 -12.6315 -12.6315 -10.8728 -10.8728 -9.4245 -9.4245 -6.1189 -6.1189 -5.5340 -5.5340 -5.4431 -5.4431 -5.3739 -5.3739 -4.7429 -4.7429 -4.2635 -4.2635 -3.4876 -3.4876 -3.4541 -3.4541 -3.1844 -3.1844 -2.9195 -2.9195 -2.8912 -2.8912 -2.7776 -2.7776 -2.6621 -2.6621 -2.6117 -2.6117 -2.5347 -2.5347 -2.4418 -2.4418 -2.3823 -2.3823 -1.8969 -1.8969 -1.8240 -1.8240 -1.7396 -1.7396 -1.6863 -1.6863 -1.6216 -1.6216 -1.5421 -1.5421 -1.3097 -1.3097 -1.2283 -1.2283 -1.0532 -1.0532 -1.0286 -1.0286 -0.9537 -0.9537 -0.8989 -0.8989 -0.7608 -0.7608 -0.7114 -0.7114 -0.6149 -0.6149 -0.4990 -0.4990 -0.3338 -0.3338 -0.3046 -0.3046 -0.2496 -0.2496 -0.2375 -0.2375 -0.1785 -0.1785 -0.0490 -0.0490 0.0580 0.0580 0.1262 0.1262 0.1591 0.1591 0.1910 0.1910 0.2223 0.2223 0.2495 0.2495 0.3095 0.3095 0.3679 0.3679 0.4296 0.4296 0.5136 0.5136 0.5548 0.5548 0.5922 0.5922 0.6340 0.6340 0.7025 0.7025 0.7822 0.7822 5.4635 5.4635 6.3195 6.3195 6.4202 6.4202 6.6225 6.6225 6.7566 6.7566 6.8956 6.8956 7.1349 7.1349 7.1903 7.1903 7.2578 7.2578 7.4036 7.4036 7.6705 7.6705 7.8305 7.8306 7.9445 7.9445 8.0974 8.0974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0506 0.1387 ( 21454 PWs) bands (ev): -14.1991 -14.1991 -13.9190 -13.9190 -13.7973 -13.7973 -13.7042 -13.7042 -13.6947 -13.6947 -13.6709 -13.6709 -13.0192 -13.0192 -13.0160 -13.0160 -12.8747 -12.8747 -12.8405 -12.8405 -12.7993 -12.7993 -12.7501 -12.7501 -12.7307 -12.7307 -12.6713 -12.6713 -12.6564 -12.6564 -12.6256 -12.6256 -10.8797 -10.8797 -9.4266 -9.4266 -6.1036 -6.1036 -5.5915 -5.5915 -5.3937 -5.3937 -5.3637 -5.3637 -4.7236 -4.7236 -4.2162 -4.2162 -3.5067 -3.5067 -3.3817 -3.3817 -3.1723 -3.1723 -2.9457 -2.9457 -2.9033 -2.9033 -2.7379 -2.7379 -2.6653 -2.6653 -2.5343 -2.5343 -2.4984 -2.4984 -2.4643 -2.4643 -2.3846 -2.3846 -2.0516 -2.0516 -1.9317 -1.9317 -1.8173 -1.8173 -1.6910 -1.6910 -1.6102 -1.6102 -1.5955 -1.5955 -1.3791 -1.3791 -1.2477 -1.2477 -1.1452 -1.1452 -1.0794 -1.0794 -0.9727 -0.9727 -0.8593 -0.8593 -0.7616 -0.7616 -0.6826 -0.6826 -0.6069 -0.6069 -0.5076 -0.5076 -0.3347 -0.3347 -0.2673 -0.2673 -0.2327 -0.2327 -0.1450 -0.1450 -0.0992 -0.0992 0.0199 0.0199 0.0599 0.0599 0.1100 0.1100 0.1584 0.1584 0.1928 0.1928 0.2042 0.2042 0.2775 0.2775 0.3275 0.3275 0.4020 0.4020 0.4237 0.4237 0.5026 0.5026 0.5344 0.5344 0.5911 0.5911 0.6495 0.6495 0.7373 0.7373 0.7752 0.7752 5.6516 5.6516 6.3349 6.3349 6.5041 6.5041 6.5908 6.5908 6.6969 6.6969 6.7745 6.7745 7.0731 7.0731 7.1509 7.1509 7.2489 7.2489 7.4734 7.4734 7.6727 7.6727 7.8642 7.8642 7.9865 7.9865 8.0917 8.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0506 0.4956 ( 21461 PWs) bands (ev): -14.1615 -14.1615 -13.9519 -13.9519 -13.8127 -13.8127 -13.7254 -13.7254 -13.6818 -13.6818 -13.6697 -13.6697 -13.0157 -13.0157 -13.0044 -13.0044 -12.8752 -12.8752 -12.8553 -12.8553 -12.7961 -12.7961 -12.7573 -12.7573 -12.7094 -12.7094 -12.6760 -12.6760 -12.6571 -12.6571 -12.6211 -12.6211 -10.8682 -10.8682 -9.4324 -9.4324 -6.0730 -6.0730 -5.6222 -5.6222 -5.4324 -5.4324 -5.3557 -5.3557 -4.7475 -4.7475 -4.1943 -4.1943 -3.5638 -3.5638 -3.4073 -3.4073 -3.2040 -3.2040 -2.9505 -2.9505 -2.8343 -2.8343 -2.7677 -2.7677 -2.6348 -2.6348 -2.5973 -2.5973 -2.4742 -2.4742 -2.3976 -2.3976 -2.3468 -2.3468 -2.0716 -2.0716 -1.8910 -1.8910 -1.7848 -1.7848 -1.7333 -1.7333 -1.5756 -1.5756 -1.5511 -1.5511 -1.4421 -1.4421 -1.2197 -1.2197 -1.1327 -1.1327 -0.9769 -0.9769 -0.9294 -0.9294 -0.8712 -0.8712 -0.7373 -0.7373 -0.6693 -0.6693 -0.5796 -0.5796 -0.4710 -0.4710 -0.3482 -0.3482 -0.2917 -0.2917 -0.2086 -0.2086 -0.1686 -0.1686 -0.1320 -0.1320 -0.0214 -0.0214 0.0380 0.0380 0.0696 0.0696 0.1157 0.1157 0.2035 0.2035 0.2471 0.2471 0.2774 0.2774 0.2955 0.2955 0.3809 0.3809 0.4203 0.4203 0.4493 0.4493 0.5027 0.5027 0.5785 0.5785 0.6387 0.6387 0.7274 0.7274 0.7999 0.7999 5.4916 5.4916 6.4105 6.4105 6.4593 6.4593 6.6061 6.6061 6.7952 6.7952 6.9764 6.9764 7.0922 7.0922 7.1112 7.1112 7.2891 7.2891 7.4429 7.4429 7.5606 7.5606 7.7453 7.7453 7.9098 7.9099 7.9719 7.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0506-0.2182 ( 21430 PWs) bands (ev): -14.1877 -14.1877 -13.9129 -13.9129 -13.8117 -13.8117 -13.7213 -13.7213 -13.6842 -13.6842 -13.6771 -13.6771 -13.0178 -13.0178 -13.0008 -13.0008 -12.8894 -12.8894 -12.8404 -12.8404 -12.8128 -12.8128 -12.7406 -12.7406 -12.7242 -12.7242 -12.6876 -12.6876 -12.6442 -12.6442 -12.6174 -12.6174 -10.8756 -10.8756 -9.4232 -9.4232 -6.0926 -6.0926 -5.6181 -5.6181 -5.4260 -5.4260 -5.3723 -5.3723 -4.6892 -4.6892 -4.2276 -4.2276 -3.5243 -3.5243 -3.3961 -3.3961 -3.1377 -3.1377 -2.9367 -2.9367 -2.8791 -2.8791 -2.6944 -2.6944 -2.6654 -2.6654 -2.6177 -2.6177 -2.5336 -2.5336 -2.4826 -2.4826 -2.3393 -2.3393 -2.0050 -2.0050 -1.8492 -1.8492 -1.8285 -1.8285 -1.7336 -1.7336 -1.6806 -1.6806 -1.5966 -1.5966 -1.3897 -1.3897 -1.2242 -1.2242 -1.1547 -1.1547 -1.0664 -1.0664 -0.8916 -0.8916 -0.8180 -0.8180 -0.7487 -0.7487 -0.6593 -0.6593 -0.6381 -0.6381 -0.4919 -0.4919 -0.3365 -0.3365 -0.2762 -0.2762 -0.2189 -0.2189 -0.1487 -0.1487 -0.0819 -0.0819 -0.0375 -0.0375 0.0583 0.0583 0.1166 0.1166 0.1520 0.1520 0.1727 0.1727 0.2428 0.2428 0.3051 0.3051 0.3273 0.3273 0.3747 0.3747 0.4292 0.4292 0.4822 0.4822 0.5171 0.5171 0.5831 0.5831 0.6424 0.6424 0.6899 0.6899 0.7633 0.7633 5.6202 5.6202 6.3024 6.3024 6.4390 6.4390 6.6016 6.6016 6.7615 6.7615 6.8075 6.8075 7.1028 7.1028 7.1350 7.1350 7.3012 7.3012 7.3972 7.3972 7.7011 7.7011 7.8319 7.8319 7.8827 7.8827 8.0837 8.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3737 0.2105 ( 21439 PWs) bands (ev): -14.1635 -14.1635 -13.9588 -13.9588 -13.7907 -13.7907 -13.7069 -13.7069 -13.7029 -13.7029 -13.6805 -13.6805 -13.0241 -13.0241 -13.0083 -13.0083 -12.8637 -12.8637 -12.8218 -12.8218 -12.8051 -12.8051 -12.7562 -12.7562 -12.7370 -12.7370 -12.6692 -12.6692 -12.6546 -12.6546 -12.6279 -12.6279 -10.8681 -10.8681 -9.4330 -9.4330 -6.0899 -6.0899 -5.5879 -5.5879 -5.4065 -5.4065 -5.3561 -5.3561 -4.7987 -4.7987 -4.1787 -4.1787 -3.5334 -3.5334 -3.3830 -3.3830 -3.2701 -3.2701 -2.9722 -2.9722 -2.8230 -2.8230 -2.7929 -2.7929 -2.6460 -2.6460 -2.5647 -2.5647 -2.4566 -2.4566 -2.4430 -2.4430 -2.3605 -2.3605 -2.0079 -2.0079 -1.9512 -1.9512 -1.7749 -1.7749 -1.6762 -1.6762 -1.5884 -1.5884 -1.5040 -1.5040 -1.3656 -1.3656 -1.1953 -1.1953 -1.1439 -1.1439 -1.0794 -1.0794 -0.9833 -0.9833 -0.8461 -0.8461 -0.7375 -0.7375 -0.6449 -0.6449 -0.6191 -0.6191 -0.5005 -0.5005 -0.3683 -0.3683 -0.3067 -0.3067 -0.1814 -0.1814 -0.1500 -0.1500 -0.0866 -0.0866 -0.0514 -0.0514 0.0046 0.0046 0.0674 0.0674 0.1214 0.1214 0.1426 0.1426 0.2133 0.2133 0.2411 0.2411 0.3022 0.3022 0.3785 0.3785 0.3895 0.3895 0.5336 0.5336 0.5505 0.5505 0.6230 0.6230 0.6672 0.6672 0.7369 0.7369 0.7987 0.7987 5.5903 5.5903 6.4049 6.4049 6.4776 6.4776 6.5989 6.5989 6.7460 6.7460 6.9288 6.9288 7.0412 7.0412 7.1401 7.1401 7.3802 7.3802 7.4399 7.4399 7.5190 7.5190 7.8377 7.8377 7.8927 7.8927 7.9742 7.9743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3737 0.5674 ( 21459 PWs) bands (ev): -14.1503 -14.1503 -13.9297 -13.9297 -13.8073 -13.8073 -13.7391 -13.7391 -13.7152 -13.7152 -13.6774 -13.6774 -13.0172 -13.0172 -13.0071 -13.0071 -12.8762 -12.8762 -12.8530 -12.8530 -12.7964 -12.7964 -12.7412 -12.7412 -12.7204 -12.7204 -12.6655 -12.6655 -12.6452 -12.6452 -12.6301 -12.6301 -10.8629 -10.8629 -9.4239 -9.4239 -6.1236 -6.1236 -5.6080 -5.6080 -5.4278 -5.4278 -5.3750 -5.3750 -4.7426 -4.7426 -4.1660 -4.1660 -3.5738 -3.5738 -3.3955 -3.3955 -3.2175 -3.2175 -2.9406 -2.9406 -2.8897 -2.8897 -2.8002 -2.8002 -2.6601 -2.6601 -2.6167 -2.6167 -2.5604 -2.5604 -2.3585 -2.3585 -2.2903 -2.2903 -1.9454 -1.9454 -1.8706 -1.8706 -1.7413 -1.7413 -1.7198 -1.7198 -1.6019 -1.6019 -1.5307 -1.5307 -1.3202 -1.3202 -1.2112 -1.2112 -1.1105 -1.1105 -0.9909 -0.9909 -0.9118 -0.9118 -0.8668 -0.8668 -0.7508 -0.7508 -0.7013 -0.7013 -0.6173 -0.6173 -0.5447 -0.5447 -0.3678 -0.3678 -0.3075 -0.3075 -0.2392 -0.2392 -0.2082 -0.2082 -0.0903 -0.0903 -0.0062 -0.0062 0.0198 0.0198 0.0703 0.0703 0.1346 0.1346 0.1853 0.1853 0.2440 0.2440 0.2603 0.2603 0.3179 0.3179 0.3510 0.3510 0.3710 0.3710 0.4946 0.4946 0.5591 0.5591 0.5862 0.5862 0.6402 0.6402 0.7203 0.7203 0.7733 0.7733 5.4788 5.4788 6.3283 6.3283 6.4212 6.4212 6.6060 6.6060 6.8093 6.8093 6.9927 6.9927 7.0680 7.0680 7.1842 7.1842 7.3280 7.3280 7.3717 7.3717 7.6285 7.6285 7.7304 7.7304 7.8951 7.8951 8.1050 8.1050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3737-0.1464 ( 21413 PWs) bands (ev): -14.1564 -14.1564 -13.9408 -13.9408 -13.7989 -13.7989 -13.7341 -13.7341 -13.6969 -13.6969 -13.6874 -13.6874 -13.0112 -13.0112 -13.0034 -13.0034 -12.8758 -12.8758 -12.8346 -12.8346 -12.8165 -12.8165 -12.7493 -12.7493 -12.7178 -12.7178 -12.6741 -12.6741 -12.6529 -12.6529 -12.6216 -12.6216 -10.8648 -10.8648 -9.4276 -9.4276 -6.0898 -6.0898 -5.6033 -5.6033 -5.4352 -5.4352 -5.3799 -5.3799 -4.7612 -4.7612 -4.1823 -4.1823 -3.5418 -3.5418 -3.4065 -3.4065 -3.2382 -3.2382 -2.9378 -2.9378 -2.8417 -2.8417 -2.7255 -2.7255 -2.6434 -2.6434 -2.5721 -2.5721 -2.5426 -2.5426 -2.4747 -2.4747 -2.3490 -2.3490 -1.9850 -1.9850 -1.8949 -1.8949 -1.7676 -1.7676 -1.6525 -1.6525 -1.6324 -1.6324 -1.5566 -1.5566 -1.3095 -1.3095 -1.2398 -1.2398 -1.1226 -1.1226 -1.0551 -1.0551 -0.8777 -0.8777 -0.8095 -0.8095 -0.7601 -0.7601 -0.7206 -0.7206 -0.5584 -0.5584 -0.4547 -0.4547 -0.3491 -0.3491 -0.2924 -0.2924 -0.2715 -0.2715 -0.2306 -0.2306 -0.0970 -0.0970 -0.0198 -0.0198 -0.0053 -0.0053 0.0607 0.0607 0.1311 0.1311 0.1786 0.1786 0.1945 0.1945 0.2457 0.2457 0.2957 0.2957 0.3763 0.3763 0.3930 0.3930 0.4837 0.4837 0.5663 0.5663 0.6138 0.6138 0.6836 0.6836 0.7102 0.7102 0.7896 0.7896 5.6153 5.6153 6.3253 6.3253 6.3950 6.3950 6.5947 6.5947 6.7507 6.7507 6.9381 6.9381 7.1030 7.1030 7.1797 7.1797 7.2318 7.2318 7.4129 7.4129 7.6110 7.6110 7.7648 7.7648 7.8281 7.8281 8.1135 8.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2725 0.0668 ( 21453 PWs) bands (ev): -14.1832 -14.1832 -13.9160 -13.9160 -13.7893 -13.7893 -13.7297 -13.7297 -13.6990 -13.6990 -13.6811 -13.6811 -13.0281 -13.0281 -13.0166 -13.0166 -12.8542 -12.8542 -12.8359 -12.8359 -12.8169 -12.8169 -12.7578 -12.7578 -12.7236 -12.7236 -12.6670 -12.6670 -12.6410 -12.6410 -12.6314 -12.6314 -10.8724 -10.8724 -9.4219 -9.4219 -6.1381 -6.1381 -5.5792 -5.5792 -5.3937 -5.3937 -5.3747 -5.3747 -4.7354 -4.7354 -4.1829 -4.1829 -3.5176 -3.5176 -3.3543 -3.3543 -3.2357 -3.2357 -2.9787 -2.9787 -2.9357 -2.9357 -2.7923 -2.7923 -2.6661 -2.6661 -2.5677 -2.5677 -2.4695 -2.4695 -2.4402 -2.4402 -2.3698 -2.3698 -1.9632 -1.9632 -1.9167 -1.9167 -1.8126 -1.8126 -1.6618 -1.6618 -1.6183 -1.6183 -1.5157 -1.5157 -1.3536 -1.3536 -1.1969 -1.1969 -1.0847 -1.0847 -1.0220 -1.0220 -0.9783 -0.9783 -0.8861 -0.8861 -0.7940 -0.7940 -0.6569 -0.6569 -0.6359 -0.6359 -0.5179 -0.5179 -0.3715 -0.3715 -0.2899 -0.2899 -0.2104 -0.2104 -0.1927 -0.1927 -0.0905 -0.0905 -0.0189 -0.0189 0.0295 0.0295 0.0978 0.0978 0.1275 0.1275 0.1825 0.1825 0.2288 0.2288 0.2622 0.2622 0.3151 0.3151 0.3927 0.3927 0.4333 0.4333 0.5221 0.5221 0.5680 0.5680 0.6004 0.6004 0.6377 0.6377 0.7145 0.7145 0.7500 0.7500 5.6086 5.6086 6.4079 6.4079 6.4898 6.4898 6.6121 6.6121 6.7302 6.7302 6.8095 6.8095 7.1039 7.1039 7.1146 7.1146 7.2614 7.2614 7.4011 7.4011 7.6470 7.6470 7.7493 7.7493 7.9911 7.9911 8.1340 8.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2725 0.4237 ( 21445 PWs) bands (ev): -14.1493 -14.1493 -13.9375 -13.9375 -13.7960 -13.7960 -13.7378 -13.7378 -13.7123 -13.7123 -13.6860 -13.6860 -13.0192 -13.0192 -13.0071 -13.0071 -12.8713 -12.8713 -12.8491 -12.8491 -12.8044 -12.8044 -12.7486 -12.7486 -12.7127 -12.7127 -12.6562 -12.6562 -12.6524 -12.6524 -12.6318 -12.6318 -10.8619 -10.8619 -9.4257 -9.4257 -6.1165 -6.1165 -5.5988 -5.5988 -5.4370 -5.4370 -5.3758 -5.3758 -4.7558 -4.7558 -4.1501 -4.1501 -3.5486 -3.5486 -3.4180 -3.4180 -3.2366 -3.2366 -2.9776 -2.9776 -2.9143 -2.9143 -2.7511 -2.7511 -2.6868 -2.6868 -2.6022 -2.6022 -2.5325 -2.5325 -2.3953 -2.3953 -2.2921 -2.2921 -1.9287 -1.9287 -1.8598 -1.8598 -1.7341 -1.7341 -1.6602 -1.6602 -1.6277 -1.6277 -1.5518 -1.5518 -1.3307 -1.3307 -1.1938 -1.1938 -1.0654 -1.0654 -1.0401 -1.0401 -0.9518 -0.9518 -0.8540 -0.8540 -0.6849 -0.6849 -0.6615 -0.6615 -0.5726 -0.5726 -0.5537 -0.5537 -0.3727 -0.3727 -0.3194 -0.3194 -0.2774 -0.2774 -0.2349 -0.2349 -0.1450 -0.1450 -0.0202 -0.0202 0.0579 0.0579 0.0919 0.0919 0.1489 0.1489 0.1761 0.1761 0.2037 0.2037 0.2559 0.2559 0.2799 0.2799 0.3472 0.3472 0.4202 0.4202 0.4765 0.4765 0.5365 0.5365 0.5861 0.5861 0.6299 0.6299 0.7415 0.7415 0.7973 0.7973 5.5218 5.5218 6.3905 6.3905 6.4912 6.4912 6.5730 6.5730 6.6899 6.6899 6.9958 6.9958 7.0510 7.0510 7.1270 7.1270 7.2215 7.2215 7.4691 7.4691 7.5409 7.5409 7.8309 7.8309 7.8648 7.8648 8.0695 8.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2725-0.2901 ( 21430 PWs) bands (ev): -14.1525 -14.1525 -13.9517 -13.9517 -13.7886 -13.7886 -13.7382 -13.7382 -13.6977 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0.4550 0.5593 0.5593 0.5946 0.5946 0.6857 0.6857 0.7125 0.7125 0.8056 0.8056 5.6045 5.6045 6.3910 6.3910 6.4233 6.4233 6.6386 6.6386 6.7411 6.7411 6.9094 6.9094 7.0341 7.0341 7.1411 7.1411 7.3178 7.3178 7.4624 7.4624 7.5624 7.5624 7.7420 7.7420 7.7968 7.7968 7.9715 7.9715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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6.4747 6.5622 6.5622 6.6831 6.6831 6.9235 6.9235 7.0419 7.0419 7.1752 7.1752 7.3302 7.3302 7.4443 7.4443 7.6061 7.6061 7.7561 7.7561 7.9207 7.9207 8.1138 8.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.3556 -2.3556 -2.2999 -2.2999 -1.9925 -1.9925 -1.9174 -1.9174 -1.8021 -1.8021 -1.6914 -1.6914 -1.6585 -1.6585 -1.5181 -1.5181 -1.3051 -1.3051 -1.2243 -1.2243 -1.1416 -1.1416 -1.0001 -1.0001 -0.8998 -0.8998 -0.7762 -0.7762 -0.7413 -0.7413 -0.6511 -0.6511 -0.5735 -0.5735 -0.4703 -0.4703 -0.4023 -0.4023 -0.3340 -0.3340 -0.2466 -0.2466 -0.2122 -0.2122 -0.0892 -0.0892 -0.0495 -0.0495 0.0289 0.0289 0.0863 0.0863 0.1263 0.1263 0.1711 0.1711 0.2138 0.2138 0.2346 0.2346 0.3030 0.3030 0.3487 0.3487 0.4036 0.4036 0.4932 0.4932 0.5524 0.5524 0.5991 0.5991 0.6528 0.6528 0.6801 0.6801 0.7986 0.7986 5.6688 5.6688 6.3434 6.3434 6.4321 6.4321 6.5390 6.5390 6.7767 6.7767 6.9519 6.9519 7.0797 7.0797 7.1049 7.1049 7.2582 7.2582 7.4100 7.4100 7.6309 7.6309 7.7174 7.7174 7.8186 7.8186 8.0914 8.0914 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 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0.0000 0.0000 k =-0.5000 0.2219-0.5624 ( 21398 PWs) bands (ev): -14.1245 -14.1245 -13.9466 -13.9466 -13.8241 -13.8241 -13.7360 -13.7360 -13.7061 -13.7061 -13.6889 -13.6889 -13.0203 -13.0203 -13.0052 -13.0052 -12.8738 -12.8738 -12.8372 -12.8372 -12.8237 -12.8237 -12.7622 -12.7622 -12.6905 -12.6905 -12.6633 -12.6633 -12.6490 -12.6490 -12.6223 -12.6223 -10.8539 -10.8539 -9.4288 -9.4288 -6.0861 -6.0861 -5.6678 -5.6678 -5.4416 -5.4416 -5.3597 -5.3597 -4.7757 -4.7757 -4.0767 -4.0767 -3.5864 -3.5864 -3.4021 -3.4021 -3.2701 -3.2701 -2.9998 -2.9998 -2.8626 -2.8626 -2.7729 -2.7729 -2.6036 -2.6036 -2.5502 -2.5502 -2.5229 -2.5229 -2.3823 -2.3823 -2.3233 -2.3233 -2.0062 -2.0062 -1.9456 -1.9456 -1.7518 -1.7518 -1.6827 -1.6827 -1.6114 -1.6114 -1.5332 -1.5332 -1.3111 -1.3111 -1.2081 -1.2081 -1.1700 -1.1700 -0.9907 -0.9907 -0.9407 -0.9407 -0.7972 -0.7972 -0.6993 -0.6993 -0.6204 -0.6204 -0.5646 -0.5646 -0.4943 -0.4943 -0.3676 -0.3676 -0.3014 -0.3014 -0.2454 -0.2454 -0.2091 -0.2091 -0.1258 -0.1258 -0.0554 -0.0554 0.0067 0.0067 0.0644 0.0644 0.1009 0.1009 0.1459 0.1459 0.1777 0.1777 0.2226 0.2226 0.2812 0.2812 0.3829 0.3829 0.4047 0.4047 0.4597 0.4597 0.5525 0.5525 0.6161 0.6161 0.6377 0.6377 0.7388 0.7388 0.8352 0.8352 5.6850 5.6850 6.3788 6.3788 6.4126 6.4126 6.5987 6.5987 6.6620 6.6620 6.9656 6.9656 7.0494 7.0494 7.1742 7.1742 7.2829 7.2829 7.4363 7.4363 7.6020 7.6020 7.6243 7.6243 7.8160 7.8160 8.0328 8.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.5569 ev ! total energy = -648.79847447 Ry Harris-Foulkes estimate = -648.79847447 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.68266614 Ry hartree contribution = 145.94754611 Ry xc contribution = -220.30236149 Ry ewald contribution = -394.76099296 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Si3CCl8.save init_run : 21.41s CPU 15.26s WALL ( 1 calls) electrons : 577.11s CPU 429.31s WALL ( 1 calls) Called by init_run: wfcinit : 17.36s CPU 12.27s WALL ( 1 calls) potinit : 0.58s CPU 0.55s WALL ( 1 calls) Called by electrons: c_bands : 436.62s CPU 353.74s WALL ( 10 calls) sum_band : 126.32s CPU 66.54s WALL ( 10 calls) v_of_rho : 0.65s CPU 0.33s WALL ( 11 calls) v_h : 0.11s CPU 0.05s WALL ( 11 calls) v_xc : 0.54s CPU 0.28s WALL ( 11 calls) newd : 13.96s CPU 8.85s WALL ( 11 calls) mix_rho : 0.37s CPU 0.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 3.60s CPU 1.91s WALL ( 399 calls) cegterg : 387.23s CPU 328.23s WALL ( 190 calls) Called by sum_band: sum_band:bec : 17.32s CPU 8.76s WALL ( 190 calls) addusdens : 8.44s CPU 5.66s WALL ( 10 calls) Called by *egterg: h_psi : 266.43s CPU 205.17s WALL ( 831 calls) s_psi : 40.66s CPU 40.58s WALL ( 831 calls) g_psi : 0.49s CPU 0.52s WALL ( 622 calls) cdiaghg : 43.50s CPU 44.17s WALL ( 812 calls) cegterg:over : 18.27s CPU 18.20s WALL ( 622 calls) cegterg:upda : 13.92s CPU 13.92s WALL ( 622 calls) cegterg:last : 5.55s CPU 5.56s WALL ( 190 calls) cdiaghg:chol : 2.81s CPU 2.90s WALL ( 812 calls) cdiaghg:inve : 2.10s CPU 2.20s WALL ( 812 calls) cdiaghg:para : 4.07s CPU 4.07s WALL ( 1624 calls) Called by h_psi: h_psi:vloc : 196.63s CPU 135.78s WALL ( 831 calls) h_psi:vnl : 67.76s CPU 67.86s WALL ( 831 calls) add_vuspsi : 35.23s CPU 35.46s WALL ( 831 calls) General routines calbec : 64.38s CPU 48.64s WALL ( 1021 calls) fft : 1.36s CPU 0.69s WALL ( 325 calls) ffts : 0.14s CPU 0.09s WALL ( 84 calls) fftw : 239.31s CPU 153.86s WALL ( 436376 calls) interpolate : 0.47s CPU 0.25s WALL ( 84 calls) Parallel routines fft_scatter : 73.44s CPU 54.69s WALL ( 436785 calls) PWSCF : 10m10.37s CPU 7m43.45s WALL This run was terminated on: 0:34:44 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=