Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:55 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 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 70 69 20 1829 1795 288 Max 71 70 21 1831 1804 292 Sum 2523 2487 737 65889 64779 10429 bravais-lattice index = 14 lattice parameter (alat) = 12.8316 a.u. unit-cell volume = 670.0915 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 12.831608 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.803570 celldm(5)= 0.803570 celldm(6)= 0.803570 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.803570 0.595211 0.000000 ) a(3) = ( 0.803570 0.265193 0.532868 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.350059 -0.836124 ) b(2) = ( 0.000000 1.680077 -0.836124 ) b(3) = ( 0.000000 0.000000 1.876636 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 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= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2680908), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5361816), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8042724), wk = 0.0058309 k( 5) = ( 0.0000000 0.2400110 -0.1194462), wk = 0.0058309 k( 6) = ( 0.0000000 0.2400110 0.1486446), wk = 0.0058309 k( 7) = ( 0.0000000 0.2400110 0.4167354), wk = 0.0058309 k( 8) = ( 0.0000000 0.2400110 0.6848262), wk = 0.0058309 k( 9) = ( 0.0000000 0.2400110 -0.9237187), wk = 0.0058309 k( 10) = ( 0.0000000 0.2400110 -0.6556279), wk = 0.0058309 k( 11) = ( 0.0000000 0.2400110 -0.3875370), wk = 0.0058309 k( 12) = ( 0.0000000 0.4800220 -0.2388925), wk = 0.0058309 k( 13) = ( 0.0000000 0.4800220 0.0291983), wk = 0.0058309 k( 14) = ( 0.0000000 0.4800220 0.2972891), wk = 0.0058309 k( 15) = ( 0.0000000 0.4800220 0.5653799), wk = 0.0058309 k( 16) = ( 0.0000000 0.4800220 -1.0431649), wk = 0.0058309 k( 17) = ( 0.0000000 0.4800220 -0.7750741), wk = 0.0058309 k( 18) = ( 0.0000000 0.4800220 -0.5069833), wk = 0.0058309 k( 19) = ( 0.0000000 0.7200330 -0.3583387), wk = 0.0058309 k( 20) = ( 0.0000000 0.7200330 -0.0902479), wk = 0.0058309 k( 21) = ( 0.0000000 0.7200330 0.1778429), wk = 0.0058309 k( 22) = ( 0.0000000 0.7200330 0.4459337), wk = 0.0058309 k( 23) = ( 0.0000000 0.7200330 -1.1626111), wk = 0.0058309 k( 24) = ( 0.0000000 0.7200330 -0.8945203), wk = 0.0058309 k( 25) = ( 0.0000000 0.7200330 -0.6264295), wk = 0.0058309 k( 26) = ( 0.1428571 -0.1928655 -0.1194462), wk = 0.0058309 k( 27) = ( 0.1428571 -0.1928655 0.1486446), wk = 0.0058309 k( 28) = ( 0.1428571 -0.1928655 0.4167354), wk = 0.0058309 k( 29) = ( 0.1428571 -0.1928655 0.6848262), wk = 0.0058309 k( 30) = ( 0.1428571 -0.1928655 -0.9237187), wk = 0.0058309 k( 31) = ( 0.1428571 -0.1928655 -0.6556279), wk = 0.0058309 k( 32) = ( 0.1428571 -0.1928655 -0.3875370), wk = 0.0058309 k( 33) = ( 0.1428571 0.0471455 -0.2388925), wk = 0.0058309 k( 34) = ( 0.1428571 0.0471455 0.0291983), wk = 0.0058309 k( 35) = ( 0.1428571 0.0471455 0.2972891), wk = 0.0058309 k( 36) = ( 0.1428571 0.0471455 0.5653799), wk = 0.0058309 k( 37) = ( 0.1428571 0.0471455 -1.0431649), wk = 0.0058309 k( 38) = ( 0.1428571 0.0471455 -0.7750741), wk = 0.0058309 k( 39) = ( 0.1428571 0.0471455 -0.5069833), wk = 0.0058309 k( 40) = ( 0.1428571 0.2871564 -0.3583387), wk = 0.0058309 k( 41) = ( 0.1428571 0.2871564 -0.0902479), wk = 0.0058309 k( 42) = ( 0.1428571 0.2871564 0.1778429), wk = 0.0058309 k( 43) = ( 0.1428571 0.2871564 0.4459337), wk = 0.0058309 k( 44) = ( 0.1428571 0.2871564 -1.1626111), wk = 0.0058309 k( 45) = ( 0.1428571 0.2871564 -0.8945203), wk = 0.0058309 k( 46) = ( 0.1428571 0.2871564 -0.6264295), wk = 0.0058309 k( 47) = ( 0.1428571 0.5271674 -0.4777850), wk = 0.0058309 k( 48) = ( 0.1428571 0.5271674 -0.2096942), wk = 0.0058309 k( 49) = ( 0.1428571 0.5271674 0.0583966), wk = 0.0058309 k( 50) = ( 0.1428571 0.5271674 0.3264874), wk = 0.0058309 k( 51) = ( 0.1428571 0.5271674 -1.2820574), wk = 0.0058309 k( 52) = ( 0.1428571 0.5271674 -1.0139666), wk = 0.0058309 k( 53) = ( 0.1428571 0.5271674 -0.7458758), wk = 0.0058309 k( 54) = ( 0.1428571 -0.9128985 0.2388925), wk = 0.0058309 k( 55) = ( 0.1428571 -0.9128985 0.5069833), wk = 0.0058309 k( 56) = ( 0.1428571 -0.9128985 0.7750741), wk = 0.0058309 k( 57) = ( 0.1428571 -0.9128985 1.0431649), wk = 0.0058309 k( 58) = ( 0.1428571 -0.9128985 -0.5653799), wk = 0.0058309 k( 59) = ( 0.1428571 -0.9128985 -0.2972891), wk = 0.0058309 k( 60) = ( 0.1428571 -0.9128985 -0.0291983), wk = 0.0058309 k( 61) = ( 0.1428571 -0.6728875 0.1194462), wk = 0.0058309 k( 62) = ( 0.1428571 -0.6728875 0.3875370), wk = 0.0058309 k( 63) = ( 0.1428571 -0.6728875 0.6556279), wk = 0.0058309 k( 64) = ( 0.1428571 -0.6728875 0.9237187), wk = 0.0058309 k( 65) = ( 0.1428571 -0.6728875 -0.6848262), wk = 0.0058309 k( 66) = ( 0.1428571 -0.6728875 -0.4167354), wk = 0.0058309 k( 67) = ( 0.1428571 -0.6728875 -0.1486446), wk = 0.0058309 k( 68) = ( 0.1428571 -0.4328765 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.4328765 0.2680908), wk = 0.0058309 k( 70) = ( 0.1428571 -0.4328765 0.5361816), wk = 0.0058309 k( 71) = ( 0.1428571 -0.4328765 0.8042724), wk = 0.0058309 k( 72) = ( 0.1428571 -0.4328765 -0.8042724), wk = 0.0058309 k( 73) = ( 0.1428571 -0.4328765 -0.5361816), wk = 0.0058309 k( 74) = ( 0.1428571 -0.4328765 -0.2680908), wk = 0.0058309 k( 75) = ( 0.2857143 -0.3857310 -0.2388925), wk = 0.0058309 k( 76) = ( 0.2857143 -0.3857310 0.0291983), wk = 0.0058309 k( 77) = ( 0.2857143 -0.3857310 0.2972891), wk = 0.0058309 k( 78) = ( 0.2857143 -0.3857310 0.5653799), wk = 0.0058309 k( 79) = ( 0.2857143 -0.3857310 -1.0431649), wk = 0.0058309 k( 80) = ( 0.2857143 -0.3857310 -0.7750741), wk = 0.0058309 k( 81) = ( 0.2857143 -0.3857310 -0.5069833), wk = 0.0058309 k( 82) = ( 0.2857143 -0.1457201 -0.3583387), wk = 0.0058309 k( 83) = ( 0.2857143 -0.1457201 -0.0902479), wk = 0.0058309 k( 84) = ( 0.2857143 -0.1457201 0.1778429), wk = 0.0058309 k( 85) = ( 0.2857143 -0.1457201 0.4459337), wk = 0.0058309 k( 86) = ( 0.2857143 -0.1457201 -1.1626111), wk = 0.0058309 k( 87) = ( 0.2857143 -0.1457201 -0.8945203), wk = 0.0058309 k( 88) = ( 0.2857143 -0.1457201 -0.6264295), wk = 0.0058309 k( 89) = ( 0.2857143 0.0942909 -0.4777850), wk = 0.0058309 k( 90) = ( 0.2857143 0.0942909 -0.2096942), wk = 0.0058309 k( 91) = ( 0.2857143 0.0942909 0.0583966), wk = 0.0058309 k( 92) = ( 0.2857143 0.0942909 0.3264874), wk = 0.0058309 k( 93) = ( 0.2857143 0.0942909 -1.2820574), wk = 0.0058309 k( 94) = ( 0.2857143 0.0942909 -1.0139666), wk = 0.0058309 k( 95) = ( 0.2857143 0.0942909 -0.7458758), wk = 0.0058309 k( 96) = ( 0.2857143 0.3343019 -0.5972312), wk = 0.0058309 k( 97) = ( 0.2857143 0.3343019 -0.3291404), wk = 0.0058309 k( 98) = ( 0.2857143 0.3343019 -0.0610496), wk = 0.0058309 k( 99) = ( 0.2857143 0.3343019 0.2070412), wk = 0.0058309 k( 100) = ( 0.2857143 0.3343019 -1.4015036), wk = 0.0058309 k( 101) = ( 0.2857143 0.3343019 -1.1334128), wk = 0.0058309 k( 102) = ( 0.2857143 0.3343019 -0.8653220), wk = 0.0058309 k( 103) = ( 0.2857143 -1.1057640 0.1194462), wk = 0.0058309 k( 104) = ( 0.2857143 -1.1057640 0.3875370), wk = 0.0058309 k( 105) = ( 0.2857143 -1.1057640 0.6556279), wk = 0.0058309 k( 106) = ( 0.2857143 -1.1057640 0.9237187), wk = 0.0058309 k( 107) = ( 0.2857143 -1.1057640 -0.6848262), wk = 0.0058309 k( 108) = ( 0.2857143 -1.1057640 -0.4167354), wk = 0.0058309 k( 109) = ( 0.2857143 -1.1057640 -0.1486446), wk = 0.0058309 k( 110) = ( 0.2857143 -0.8657530 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.8657530 0.2680908), wk = 0.0058309 k( 112) = ( 0.2857143 -0.8657530 0.5361816), wk = 0.0058309 k( 113) = ( 0.2857143 -0.8657530 0.8042724), wk = 0.0058309 k( 114) = ( 0.2857143 -0.8657530 -0.8042724), wk = 0.0058309 k( 115) = ( 0.2857143 -0.8657530 -0.5361816), wk = 0.0058309 k( 116) = ( 0.2857143 -0.8657530 -0.2680908), wk = 0.0058309 k( 117) = ( 0.2857143 -0.6257420 -0.1194462), wk = 0.0058309 k( 118) = ( 0.2857143 -0.6257420 0.1486446), wk = 0.0058309 k( 119) = ( 0.2857143 -0.6257420 0.4167354), wk = 0.0058309 k( 120) = ( 0.2857143 -0.6257420 0.6848262), wk = 0.0058309 k( 121) = ( 0.2857143 -0.6257420 -0.9237187), wk = 0.0058309 k( 122) = ( 0.2857143 -0.6257420 -0.6556279), wk = 0.0058309 k( 123) = ( 0.2857143 -0.6257420 -0.3875370), wk = 0.0058309 k( 124) = ( 0.4285714 -0.5785966 -0.3583387), wk = 0.0058309 k( 125) = ( 0.4285714 -0.5785966 -0.0902479), wk = 0.0058309 k( 126) = ( 0.4285714 -0.5785966 0.1778429), wk = 0.0058309 k( 127) = ( 0.4285714 -0.5785966 0.4459337), wk = 0.0058309 k( 128) = ( 0.4285714 -0.5785966 -1.1626111), wk = 0.0058309 k( 129) = ( 0.4285714 -0.5785966 -0.8945203), wk = 0.0058309 k( 130) = ( 0.4285714 -0.5785966 -0.6264295), wk = 0.0058309 k( 131) = ( 0.4285714 -0.3385856 -0.4777850), wk = 0.0058309 k( 132) = ( 0.4285714 -0.3385856 -0.2096942), wk = 0.0058309 k( 133) = ( 0.4285714 -0.3385856 0.0583966), wk = 0.0058309 k( 134) = ( 0.4285714 -0.3385856 0.3264874), wk = 0.0058309 k( 135) = ( 0.4285714 -0.3385856 -1.2820574), wk = 0.0058309 k( 136) = ( 0.4285714 -0.3385856 -1.0139666), wk = 0.0058309 k( 137) = ( 0.4285714 -0.3385856 -0.7458758), wk = 0.0058309 k( 138) = ( 0.4285714 -0.0985746 -0.5972312), wk = 0.0058309 k( 139) = ( 0.4285714 -0.0985746 -0.3291404), wk = 0.0058309 k( 140) = ( 0.4285714 -0.0985746 -0.0610496), wk = 0.0058309 k( 141) = ( 0.4285714 -0.0985746 0.2070412), wk = 0.0058309 k( 142) = ( 0.4285714 -0.0985746 -1.4015036), wk = 0.0058309 k( 143) = ( 0.4285714 -0.0985746 -1.1334128), wk = 0.0058309 k( 144) = ( 0.4285714 -0.0985746 -0.8653220), wk = 0.0058309 k( 145) = ( 0.4285714 0.1414364 -0.7166775), wk = 0.0058309 k( 146) = ( 0.4285714 0.1414364 -0.4485867), wk = 0.0058309 k( 147) = ( 0.4285714 0.1414364 -0.1804959), wk = 0.0058309 k( 148) = ( 0.4285714 0.1414364 0.0875949), wk = 0.0058309 k( 149) = ( 0.4285714 0.1414364 -1.5209499), wk = 0.0058309 k( 150) = ( 0.4285714 0.1414364 -1.2528591), wk = 0.0058309 k( 151) = ( 0.4285714 0.1414364 -0.9847683), wk = 0.0058309 k( 152) = ( 0.4285714 -1.2986295 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -1.2986295 0.2680908), wk = 0.0058309 k( 154) = ( 0.4285714 -1.2986295 0.5361816), wk = 0.0058309 k( 155) = ( 0.4285714 -1.2986295 0.8042724), wk = 0.0058309 k( 156) = ( 0.4285714 -1.2986295 -0.8042724), wk = 0.0058309 k( 157) = ( 0.4285714 -1.2986295 -0.5361816), wk = 0.0058309 k( 158) = ( 0.4285714 -1.2986295 -0.2680908), wk = 0.0058309 k( 159) = ( 0.4285714 -1.0586185 -0.1194462), wk = 0.0058309 k( 160) = ( 0.4285714 -1.0586185 0.1486446), wk = 0.0058309 k( 161) = ( 0.4285714 -1.0586185 0.4167354), wk = 0.0058309 k( 162) = ( 0.4285714 -1.0586185 0.6848262), wk = 0.0058309 k( 163) = ( 0.4285714 -1.0586185 -0.9237187), wk = 0.0058309 k( 164) = ( 0.4285714 -1.0586185 -0.6556279), wk = 0.0058309 k( 165) = ( 0.4285714 -1.0586185 -0.3875370), wk = 0.0058309 k( 166) = ( 0.4285714 -0.8186076 -0.2388925), wk = 0.0058309 k( 167) = ( 0.4285714 -0.8186076 0.0291983), wk = 0.0058309 k( 168) = ( 0.4285714 -0.8186076 0.2972891), wk = 0.0058309 k( 169) = ( 0.4285714 -0.8186076 0.5653799), wk = 0.0058309 k( 170) = ( 0.4285714 -0.8186076 -1.0431649), wk = 0.0058309 k( 171) = ( 0.4285714 -0.8186076 -0.7750741), wk = 0.0058309 k( 172) = ( 0.4285714 -0.8186076 -0.5069833), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 65889 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 64779 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 486, 32) NL pseudopotentials 0.51 Mb ( 243, 138) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1831) G-vector shells 0.01 Mb ( 1494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 486, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 138, 2, 32) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.92362, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 11.4 secs per-process dynamical memory: 96.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 58.7 secs total energy = -110.44361845 Ry Harris-Foulkes estimate = -111.83030243 Ry estimated scf accuracy < 1.66844863 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-03, avg # of iterations = 4.2 total cpu time spent up to now is 100.0 secs total energy = -108.80362347 Ry Harris-Foulkes estimate = -113.69975297 Ry estimated scf accuracy < 18.44258906 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-03, avg # of iterations = 4.8 total cpu time spent up to now is 142.0 secs total energy = -111.38598909 Ry Harris-Foulkes estimate = -111.46883672 Ry estimated scf accuracy < 0.43499773 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 1.0 total cpu time spent up to now is 171.0 secs total energy = -111.34925507 Ry Harris-Foulkes estimate = -111.39823468 Ry estimated scf accuracy < 0.22491516 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 200.1 secs total energy = -111.32553673 Ry Harris-Foulkes estimate = -111.35699270 Ry estimated scf accuracy < 0.07498975 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 3.9 total cpu time spent up to now is 236.7 secs total energy = -111.35203610 Ry Harris-Foulkes estimate = -111.35430876 Ry estimated scf accuracy < 0.02739022 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.5 total cpu time spent up to now is 266.4 secs total energy = -111.34670650 Ry Harris-Foulkes estimate = -111.35255470 Ry estimated scf accuracy < 0.01774682 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 2.9 total cpu time spent up to now is 299.2 secs total energy = -111.35056490 Ry Harris-Foulkes estimate = -111.35084069 Ry estimated scf accuracy < 0.00130687 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 5.7 total cpu time spent up to now is 339.4 secs total energy = -111.35068761 Ry Harris-Foulkes estimate = -111.35079806 Ry estimated scf accuracy < 0.00043414 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 3.2 total cpu time spent up to now is 372.9 secs total energy = -111.35075031 Ry Harris-Foulkes estimate = -111.35075483 Ry estimated scf accuracy < 0.00001233 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-08, avg # of iterations = 4.8 total cpu time spent up to now is 419.9 secs total energy = -111.35076222 Ry Harris-Foulkes estimate = -111.35076315 Ry estimated scf accuracy < 0.00000463 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 449.0 secs total energy = -111.35076159 Ry Harris-Foulkes estimate = -111.35076242 Ry estimated scf accuracy < 0.00000194 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.9 total cpu time spent up to now is 486.8 secs total energy = -111.35076253 Ry Harris-Foulkes estimate = -111.35076256 Ry estimated scf accuracy < 0.00000091 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 516.1 secs total energy = -111.35076230 Ry Harris-Foulkes estimate = -111.35076254 Ry estimated scf accuracy < 0.00000074 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.8 total cpu time spent up to now is 549.1 secs total energy = -111.35076242 Ry Harris-Foulkes estimate = -111.35076242 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 4.9 total cpu time spent up to now is 598.7 secs total energy = -111.35076241 Ry Harris-Foulkes estimate = -111.35076245 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 4.1 total cpu time spent up to now is 636.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8153 PWs) bands (ev): -13.9057 -13.9057 -13.4436 -13.4436 -8.0910 -8.0910 -2.5919 -2.5919 -1.7907 -1.7907 -1.1853 -1.1853 -0.5708 -0.5708 -0.2846 -0.2846 -0.1439 -0.1439 5.6376 5.6376 5.8743 5.8743 5.9153 5.9153 8.0007 8.0007 10.1164 10.1164 11.1036 11.1036 11.1257 11.1257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2681 ( 8120 PWs) bands (ev): -13.8537 -13.8537 -13.4376 -13.4376 -8.1234 -8.1234 -2.6198 -2.6198 -1.8621 -1.8621 -1.2875 -1.2875 -0.7179 -0.7179 -0.3848 -0.3848 -0.2260 -0.2260 5.7840 5.7840 5.9353 5.9353 5.9875 5.9875 8.5315 8.5315 10.1669 10.1669 10.7945 10.7945 11.3109 11.3110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5362 ( 8125 PWs) bands (ev): -13.7226 -13.7226 -13.4344 -13.4344 -8.2067 -8.2067 -2.6569 -2.6569 -2.0649 -2.0649 -1.4552 -1.4552 -0.9422 -0.9422 -0.6450 -0.6450 -0.4522 -0.4522 5.9197 5.9197 6.1669 6.1669 6.3225 6.3225 9.1795 9.1795 10.1570 10.1570 10.7312 10.7312 11.0633 11.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8043 ( 8091 PWs) bands (ev): -13.5765 -13.5765 -13.4683 -13.4683 -8.2847 -8.2847 -2.6638 -2.6638 -2.2750 -2.2750 -1.4583 -1.4583 -1.0554 -1.0554 -0.9253 -0.9253 -0.6704 -0.6704 6.0133 6.0133 6.2908 6.2908 6.5862 6.5862 9.5827 9.5827 9.9170 9.9170 10.7555 10.7555 11.0596 11.0596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400-0.1194 ( 8120 PWs) bands (ev): -13.8537 -13.8537 -13.4376 -13.4376 -8.1234 -8.1234 -2.6198 -2.6198 -1.8621 -1.8621 -1.2875 -1.2875 -0.7179 -0.7179 -0.3848 -0.3848 -0.2260 -0.2260 5.7840 5.7840 5.9353 5.9353 5.9875 5.9875 8.5315 8.5315 10.1669 10.1669 10.7945 10.7945 11.3109 11.3109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400 0.1486 ( 8114 PWs) bands (ev): -13.8489 -13.8489 -13.4432 -13.4432 -8.1224 -8.1224 -2.6167 -2.6167 -1.8728 -1.8728 -1.2699 -1.2699 -0.7185 -0.7185 -0.4133 -0.4133 -0.2030 -0.2030 5.7372 5.7372 5.9579 5.9579 5.9929 5.9929 8.6011 8.6011 10.0880 10.0880 10.8783 10.8783 11.2162 11.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400 0.4167 ( 8107 PWs) bands (ev): -13.7548 -13.7548 -13.4408 -13.4408 -8.1815 -8.1815 -2.6516 -2.6516 -2.0267 -2.0267 -1.4054 -1.4054 -0.8576 -0.8576 -0.6251 -0.6251 -0.3315 -0.3315 5.9302 5.9302 6.0470 6.0470 6.2164 6.2164 9.1255 9.1255 10.1392 10.1392 10.6447 10.6447 10.8865 10.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400 0.6848 ( 8085 PWs) bands (ev): -13.6169 -13.6169 -13.4531 -13.4531 -8.2663 -8.2663 -2.6641 -2.6641 -2.2626 -2.2626 -1.4923 -1.4923 -1.0398 -1.0398 -0.7990 -0.7990 -0.5893 -0.5893 6.1240 6.1240 6.2390 6.2390 6.4407 6.4407 9.3834 9.3834 10.2393 10.2393 10.4371 10.4371 10.9691 10.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400-0.9237 ( 8082 PWs) bands (ev): -13.5249 -13.5249 -13.4871 -13.4871 -8.3067 -8.3067 -2.6746 -2.6746 -2.3740 -2.3740 -1.4732 -1.4732 -1.2010 -1.2010 -0.8135 -0.8135 -0.7105 -0.7105 6.1729 6.1729 6.2902 6.2902 6.5501 6.5501 9.5596 9.5596 10.0960 10.0960 10.5720 10.5720 11.0524 11.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400-0.6556 ( 8088 PWs) bands (ev): -13.6345 -13.6345 -13.4344 -13.4344 -8.2648 -8.2648 -2.7060 -2.7060 -2.2212 -2.2212 -1.5260 -1.5260 -1.0796 -1.0796 -0.8152 -0.8152 -0.4909 -0.4909 6.1040 6.1040 6.2365 6.2365 6.4228 6.4228 9.3829 9.3829 10.1818 10.1818 10.7703 10.7703 10.8778 10.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400-0.3875 ( 8111 PWs) bands (ev): -13.7678 -13.7678 -13.4262 -13.4262 -8.1819 -8.1819 -2.6782 -2.6782 -1.9931 -1.9931 -1.4348 -1.4348 -0.8895 -0.8895 -0.5973 -0.5973 -0.3032 -0.3032 5.9574 5.9574 5.9873 5.9873 6.2249 6.2249 9.1335 9.1335 10.3032 10.3032 10.6082 10.6082 10.8071 10.8071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800-0.2389 ( 8125 PWs) bands (ev): -13.7226 -13.7226 -13.4344 -13.4344 -8.2067 -8.2067 -2.6569 -2.6569 -2.0649 -2.0649 -1.4552 -1.4552 -0.9422 -0.9422 -0.6450 -0.6450 -0.4522 -0.4522 5.9197 5.9197 6.1669 6.1669 6.3225 6.3225 9.1795 9.1795 10.1570 10.1570 10.7312 10.7312 11.0633 11.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800 0.0292 ( 8107 PWs) bands (ev): -13.7548 -13.7548 -13.4408 -13.4408 -8.1815 -8.1815 -2.6516 -2.6516 -2.0267 -2.0267 -1.4054 -1.4054 -0.8576 -0.8576 -0.6251 -0.6251 -0.3315 -0.3315 5.9302 5.9302 6.0470 6.0470 6.2164 6.2164 9.1255 9.1255 10.1392 10.1392 10.6447 10.6447 10.8865 10.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800 0.2973 ( 8091 PWs) bands (ev): -13.7138 -13.7138 -13.4436 -13.4436 -8.2071 -8.2071 -2.7245 -2.7245 -2.1025 -2.1025 -1.4025 -1.4025 -0.9172 -0.9172 -0.7117 -0.7117 -0.2569 -0.2569 5.7899 5.7899 6.1341 6.1341 6.3228 6.3228 9.3289 9.3289 9.6600 9.6600 10.3662 10.3662 11.4290 11.4291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800 0.5654 ( 8103 PWs) bands (ev): -13.6216 -13.6216 -13.4473 -13.4473 -8.2683 -8.2683 -2.7598 -2.7598 -2.2859 -2.2859 -1.4902 -1.4902 -0.9693 -0.9693 -0.8288 -0.8288 -0.3990 -0.3990 6.0138 6.0138 6.2149 6.2149 6.4120 6.4120 9.3904 9.3904 9.5971 9.5971 10.0607 10.0607 11.3531 11.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800-1.0432 ( 8077 PWs) bands (ev): -13.5248 -13.5248 -13.4713 -13.4713 -8.3181 -8.3181 -2.7237 -2.7237 -2.4616 -2.4616 -1.5220 -1.5220 -1.1431 -1.1431 -0.7893 -0.7893 -0.6315 -0.6315 6.1908 6.1908 6.3835 6.3835 6.4326 6.4326 9.5869 9.5869 9.7699 9.7699 10.2360 10.2360 11.3799 11.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800-0.7751 ( 8080 PWs) bands (ev): -13.5372 -13.5372 -13.4591 -13.4591 -8.3156 -8.3156 -2.7080 -2.7080 -2.4226 -2.4226 -1.5253 -1.5253 -1.2392 -1.2392 -0.8265 -0.8265 -0.5899 -0.5899 6.2971 6.2971 6.3159 6.3159 6.4469 6.4469 9.4204 9.4204 10.1432 10.1432 10.6054 10.6054 11.3108 11.3108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800-0.5070 ( 8088 PWs) bands (ev): -13.6345 -13.6345 -13.4344 -13.4344 -8.2648 -8.2648 -2.7060 -2.7060 -2.2212 -2.2212 -1.5260 -1.5260 -1.0796 -1.0796 -0.8152 -0.8152 -0.4909 -0.4909 6.1040 6.1040 6.2365 6.2365 6.4228 6.4228 9.3829 9.3829 10.1818 10.1818 10.7703 10.7703 10.8778 10.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7200-0.3583 ( 8091 PWs) bands (ev): -13.5765 -13.5765 -13.4683 -13.4683 -8.2847 -8.2847 -2.6638 -2.6638 -2.2750 -2.2750 -1.4583 -1.4583 -1.0554 -1.0554 -0.9253 -0.9253 -0.6704 -0.6704 6.0133 6.0133 6.2908 6.2908 6.5862 6.5862 9.5827 9.5827 9.9170 9.9170 10.7555 10.7555 11.0596 11.0596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7200-0.0902 ( 8085 PWs) bands (ev): -13.6169 -13.6169 -13.4531 -13.4531 -8.2663 -8.2663 -2.6641 -2.6641 -2.2626 -2.2626 -1.4923 -1.4923 -1.0398 -1.0398 -0.7990 -0.7990 -0.5893 -0.5893 6.1240 6.1240 6.2390 6.2390 6.4407 6.4407 9.3834 9.3834 10.2393 10.2393 10.4371 10.4371 10.9691 10.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7200 0.1778 ( 8103 PWs) bands (ev): -13.6216 -13.6216 -13.4473 -13.4473 -8.2683 -8.2683 -2.7598 -2.7598 -2.2859 -2.2859 -1.4902 -1.4902 -0.9693 -0.9693 -0.8288 -0.8288 -0.3990 -0.3990 6.0138 6.0138 6.2149 6.2149 6.4120 6.4120 9.3904 9.3904 9.5971 9.5971 10.0607 10.0607 11.3531 11.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7200 0.4459 ( 8077 PWs) bands (ev): -13.5934 -13.5934 -13.4487 -13.4487 -8.2905 -8.2905 -2.8412 -2.8412 -2.3361 -2.3361 -1.5122 -1.5122 -0.9393 -0.9393 -0.8714 -0.8714 -0.2957 -0.2957 5.9205 5.9205 6.1877 6.1877 6.4977 6.4977 8.9987 8.9987 9.1609 9.1609 9.8658 9.8658 11.7464 11.7464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7200-1.1626 ( 8074 PWs) bands (ev): -13.5551 -13.5551 -13.4544 -13.4544 -8.3124 -8.3124 -2.8178 -2.8178 -2.4290 -2.4290 -1.5237 -1.5237 -1.0134 -1.0134 -0.8402 -0.8402 -0.4294 -0.4294 6.1203 6.1203 6.1655 6.1655 6.5024 6.5024 9.0893 9.0893 9.3987 9.3987 9.9305 9.9305 11.5549 11.5549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7200-0.8945 ( 8077 PWs) bands (ev): -13.5248 -13.5248 -13.4713 -13.4713 -8.3181 -8.3181 -2.7237 -2.7237 -2.4616 -2.4616 -1.5220 -1.5220 -1.1431 -1.1431 -0.7893 -0.7893 -0.6315 -0.6315 6.1908 6.1908 6.3835 6.3835 6.4326 6.4326 9.5869 9.5869 9.7699 9.7699 10.2360 10.2360 11.3799 11.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7200-0.6264 ( 8082 PWs) bands (ev): -13.5249 -13.5249 -13.4871 -13.4871 -8.3067 -8.3067 -2.6746 -2.6746 -2.3740 -2.3740 -1.4732 -1.4732 -1.2010 -1.2010 -0.8135 -0.8135 -0.7105 -0.7105 6.1729 6.1729 6.2902 6.2902 6.5501 6.5501 9.5596 9.5596 10.0960 10.0960 10.5720 10.5720 11.0524 11.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1929-0.1194 ( 8120 PWs) bands (ev): -13.8537 -13.8537 -13.4376 -13.4376 -8.1234 -8.1234 -2.6198 -2.6198 -1.8621 -1.8621 -1.2875 -1.2875 -0.7179 -0.7179 -0.3848 -0.3848 -0.2260 -0.2260 5.7840 5.7840 5.9353 5.9353 5.9875 5.9875 8.5315 8.5315 10.1669 10.1669 10.7945 10.7945 11.3109 11.3109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1929 0.1486 ( 8114 PWs) bands (ev): -13.8489 -13.8489 -13.4432 -13.4432 -8.1224 -8.1224 -2.6167 -2.6167 -1.8728 -1.8728 -1.2699 -1.2699 -0.7185 -0.7185 -0.4133 -0.4133 -0.2030 -0.2030 5.7372 5.7372 5.9579 5.9579 5.9929 5.9929 8.6011 8.6011 10.0880 10.0880 10.8783 10.8783 11.2162 11.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1929 0.4167 ( 8107 PWs) bands (ev): -13.7548 -13.7548 -13.4408 -13.4408 -8.1815 -8.1815 -2.6516 -2.6516 -2.0267 -2.0267 -1.4054 -1.4054 -0.8576 -0.8576 -0.6251 -0.6251 -0.3315 -0.3315 5.9302 5.9302 6.0470 6.0470 6.2164 6.2164 9.1255 9.1255 10.1392 10.1392 10.6447 10.6447 10.8865 10.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1929 0.6848 ( 8085 PWs) bands (ev): -13.6169 -13.6169 -13.4531 -13.4531 -8.2663 -8.2663 -2.6641 -2.6641 -2.2626 -2.2626 -1.4923 -1.4923 -1.0398 -1.0398 -0.7990 -0.7990 -0.5893 -0.5893 6.1240 6.1240 6.2390 6.2390 6.4407 6.4407 9.3834 9.3834 10.2393 10.2393 10.4371 10.4371 10.9691 10.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1929-0.9237 ( 8082 PWs) bands (ev): -13.5249 -13.5249 -13.4871 -13.4871 -8.3067 -8.3067 -2.6746 -2.6746 -2.3740 -2.3740 -1.4732 -1.4732 -1.2010 -1.2010 -0.8135 -0.8135 -0.7105 -0.7105 6.1729 6.1729 6.2902 6.2902 6.5501 6.5501 9.5596 9.5596 10.0960 10.0960 10.5720 10.5720 11.0524 11.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1929-0.6556 ( 8088 PWs) bands (ev): -13.6345 -13.6345 -13.4344 -13.4344 -8.2648 -8.2648 -2.7060 -2.7060 -2.2212 -2.2212 -1.5260 -1.5260 -1.0796 -1.0796 -0.8152 -0.8152 -0.4909 -0.4909 6.1040 6.1040 6.2365 6.2365 6.4228 6.4228 9.3829 9.3829 10.1818 10.1818 10.7703 10.7703 10.8778 10.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1929-0.3875 ( 8111 PWs) bands (ev): -13.7678 -13.7678 -13.4262 -13.4262 -8.1819 -8.1819 -2.6782 -2.6782 -1.9931 -1.9931 -1.4348 -1.4348 -0.8895 -0.8895 -0.5973 -0.5973 -0.3032 -0.3032 5.9574 5.9574 5.9873 5.9873 6.2249 6.2249 9.1335 9.1335 10.3032 10.3032 10.6082 10.6082 10.8071 10.8071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0471-0.2389 ( 8114 PWs) bands (ev): -13.8489 -13.8489 -13.4432 -13.4432 -8.1224 -8.1224 -2.6167 -2.6167 -1.8728 -1.8728 -1.2699 -1.2699 -0.7185 -0.7185 -0.4133 -0.4133 -0.2030 -0.2030 5.7372 5.7372 5.9579 5.9579 5.9929 5.9929 8.6011 8.6011 10.0880 10.0880 10.8783 10.8783 11.2162 11.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0471 0.0292 ( 8149 PWs) bands (ev): -13.8891 -13.8891 -13.4636 -13.4636 -8.0868 -8.0868 -2.5455 -2.5455 -1.8222 -1.8222 -1.1530 -1.1530 -0.5580 -0.5580 -0.2995 -0.2995 -0.2201 -0.2201 5.6349 5.6349 5.8781 5.8781 5.9202 5.9202 8.1824 8.1824 10.0906 10.0906 11.2065 11.2065 11.2293 11.2293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0471 0.2973 ( 8107 PWs) bands (ev): -13.8283 -13.8283 -13.4674 -13.4674 -8.1194 -8.1194 -2.5452 -2.5452 -1.9176 -1.9176 -1.2400 -1.2400 -0.6810 -0.6810 -0.4328 -0.4328 -0.3194 -0.3194 5.8226 5.8226 5.9637 5.9637 5.9863 5.9863 8.6469 8.6469 10.1529 10.1529 10.6434 10.6434 11.5361 11.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0471 0.5654 ( 8112 PWs) bands (ev): -13.6941 -13.6941 -13.4657 -13.4657 -8.2073 -8.2073 -2.5777 -2.5777 -2.1382 -2.1382 -1.3923 -1.3923 -0.9022 -0.9022 -0.6700 -0.6700 -0.5504 -0.5504 5.9843 5.9843 6.1593 6.1593 6.3577 6.3577 9.0389 9.0389 9.9741 9.9741 10.6875 10.6875 11.1014 11.1014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0471-1.0432 ( 8081 PWs) bands (ev): -13.5549 -13.5549 -13.4902 -13.4902 -8.2869 -8.2869 -2.6569 -2.6569 -2.3170 -2.3170 -1.4095 -1.4095 -1.0901 -1.0901 -0.8844 -0.8844 -0.6592 -0.6592 6.0334 6.0334 6.2726 6.2726 6.5767 6.5767 9.4606 9.4606 9.6808 9.6808 10.4305 10.4305 11.3643 11.3643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0471-0.7751 ( 8087 PWs) bands (ev): -13.5943 -13.5943 -13.4493 -13.4493 -8.2850 -8.2850 -2.7350 -2.7350 -2.2714 -2.2714 -1.4757 -1.4757 -1.0907 -1.0907 -0.8824 -0.8824 -0.5300 -0.5300 5.9890 5.9890 6.2702 6.2702 6.5349 6.5349 9.5229 9.5229 9.6418 9.6418 10.4209 10.4209 11.5806 11.5806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0471-0.5070 ( 8106 PWs) bands (ev): -13.7299 -13.7299 -13.4260 -13.4260 -8.2066 -8.2066 -2.7172 -2.7172 -2.0555 -2.0555 -1.4457 -1.4457 -0.9684 -0.9684 -0.6641 -0.6641 -0.3138 -0.3138 5.8309 5.8309 6.1564 6.1564 6.3099 6.3099 9.3048 9.3048 9.9066 9.9066 10.6127 10.6127 11.4773 11.4773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2872-0.3583 ( 8107 PWs) bands (ev): -13.7548 -13.7548 -13.4408 -13.4408 -8.1815 -8.1815 -2.6516 -2.6516 -2.0267 -2.0267 -1.4054 -1.4054 -0.8576 -0.8576 -0.6251 -0.6251 -0.3315 -0.3315 5.9302 5.9302 6.0470 6.0470 6.2164 6.2164 9.1255 9.1255 10.1392 10.1392 10.6447 10.6447 10.8865 10.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2872-0.0902 ( 8107 PWs) bands (ev): -13.8283 -13.8283 -13.4674 -13.4674 -8.1194 -8.1194 -2.5452 -2.5452 -1.9176 -1.9176 -1.2400 -1.2400 -0.6810 -0.6810 -0.4328 -0.4328 -0.3194 -0.3194 5.8226 5.8226 5.9637 5.9637 5.9863 5.9863 8.6469 8.6469 10.1529 10.1529 10.6434 10.6434 11.5361 11.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2872 0.1778 ( 8111 PWs) bands (ev): -13.8154 -13.8154 -13.4822 -13.4822 -8.1171 -8.1171 -2.5353 -2.5353 -1.9441 -1.9441 -1.1957 -1.1957 -0.6791 -0.6791 -0.5050 -0.5050 -0.2685 -0.2685 5.7367 5.7367 5.9907 5.9907 6.0024 6.0024 8.8474 8.8474 9.9567 9.9567 10.8287 10.8287 11.3518 11.3518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2872 0.4459 ( 8104 PWs) bands (ev): -13.7202 -13.7202 -13.4793 -13.4793 -8.1806 -8.1806 -2.5820 -2.5820 -2.1093 -2.1093 -1.3239 -1.3239 -0.8021 -0.8021 -0.6831 -0.6831 -0.4008 -0.4008 5.9178 5.9178 6.1258 6.1258 6.2037 6.2037 9.1351 9.1351 9.9761 9.9761 10.3581 10.3581 11.3041 11.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2872-1.1626 ( 8090 PWs) bands (ev): -13.5902 -13.5902 -13.4807 -13.4807 -8.2690 -8.2690 -2.6552 -2.6552 -2.3217 -2.3217 -1.4200 -1.4200 -1.0461 -1.0461 -0.7212 -0.7212 -0.6419 -0.6419 6.0831 6.0831 6.2271 6.2271 6.4721 6.4721 9.3517 9.3517 9.8381 9.8381 10.1426 10.1426 11.3874 11.3874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2872-0.8945 ( 8074 PWs) bands (ev): -13.5392 -13.5392 -13.4719 -13.4719 -8.3087 -8.3087 -2.7321 -2.7321 -2.3904 -2.3904 -1.4776 -1.4776 -1.1647 -1.1647 -0.8333 -0.8333 -0.5801 -0.5801 6.1620 6.1620 6.2314 6.2314 6.5392 6.5392 9.4401 9.4401 9.7146 9.7146 10.2199 10.2199 11.4082 11.4082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2872-0.6264 ( 8096 PWs) bands (ev): -13.6362 -13.6362 -13.4323 -13.4323 -8.2657 -8.2657 -2.7474 -2.7474 -2.2348 -2.2348 -1.5201 -1.5201 -1.0534 -1.0534 -0.8209 -0.8209 -0.4114 -0.4114 6.0559 6.0559 6.2207 6.2207 6.4145 6.4145 9.3941 9.3941 9.8433 9.8433 10.4671 10.4671 11.1405 11.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5272-0.4778 ( 8085 PWs) bands (ev): -13.6169 -13.6169 -13.4531 -13.4531 -8.2663 -8.2663 -2.6641 -2.6641 -2.2626 -2.2626 -1.4923 -1.4923 -1.0398 -1.0398 -0.7990 -0.7990 -0.5893 -0.5893 6.1240 6.1240 6.2390 6.2390 6.4407 6.4407 9.3834 9.3834 10.2393 10.2393 10.4371 10.4371 10.9691 10.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5272-0.2097 ( 8112 PWs) bands (ev): -13.6941 -13.6941 -13.4657 -13.4657 -8.2073 -8.2073 -2.5777 -2.5777 -2.1382 -2.1382 -1.3923 -1.3923 -0.9022 -0.9022 -0.6700 -0.6700 -0.5504 -0.5504 5.9843 5.9843 6.1593 6.1593 6.3577 6.3577 9.0389 9.0389 9.9741 9.9741 10.6875 10.6875 11.1014 11.1014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5272 0.0584 ( 8104 PWs) bands (ev): -13.7202 -13.7202 -13.4793 -13.4793 -8.1806 -8.1806 -2.5820 -2.5820 -2.1093 -2.1093 -1.3239 -1.3239 -0.8021 -0.8021 -0.6831 -0.6831 -0.4008 -0.4008 5.9178 5.9178 6.1258 6.1258 6.2037 6.2037 9.1351 9.1351 9.9761 9.9761 10.3581 10.3581 11.3041 11.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5272 0.3265 ( 8096 PWs) bands (ev): -13.6798 -13.6798 -13.4806 -13.4806 -8.2078 -8.2078 -2.6698 -2.6698 -2.1755 -2.1755 -1.3406 -1.3406 -0.8360 -0.8360 -0.7733 -0.7733 -0.3119 -0.3119 5.8421 5.8421 6.1163 6.1163 6.3351 6.3351 9.2949 9.2949 9.4902 9.4902 10.1304 10.1304 11.5958 11.5958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5272-1.2821 ( 8101 PWs) bands (ev): -13.5959 -13.5959 -13.4742 -13.4742 -8.2706 -8.2706 -2.7350 -2.7350 -2.3334 -2.3334 -1.4385 -1.4385 -0.9683 -0.9683 -0.7833 -0.7833 -0.4558 -0.4558 5.9900 5.9900 6.2281 6.2281 6.4327 6.4327 9.2871 9.2871 9.5665 9.5665 9.8633 9.8633 11.6368 11.6368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5272-1.0140 ( 8083 PWs) bands (ev): -13.5144 -13.5144 -13.4816 -13.4816 -8.3195 -8.3195 -2.7397 -2.7397 -2.4704 -2.4704 -1.5030 -1.5030 -1.1379 -1.1379 -0.7607 -0.7607 -0.6354 -0.6354 6.1097 6.1097 6.3919 6.3919 6.4762 6.4762 9.6294 9.6294 9.6962 9.6962 9.9993 9.9993 11.6772 11.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5272-0.7459 ( 8085 PWs) bands (ev): -13.5338 -13.5338 -13.4624 -13.4624 -8.3163 -8.3163 -2.7112 -2.7112 -2.4376 -2.4376 -1.5320 -1.5320 -1.1929 -1.1929 -0.8214 -0.8214 -0.6045 -0.6045 6.2772 6.2772 6.3398 6.3398 6.4264 6.4264 9.4719 9.4719 10.0021 10.0021 10.5114 10.5114 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9129 0.2389 ( 8082 PWs) bands (ev): -13.5249 -13.5249 -13.4871 -13.4871 -8.3067 -8.3067 -2.6746 -2.6746 -2.3740 -2.3740 -1.4732 -1.4732 -1.2010 -1.2010 -0.8135 -0.8135 -0.7105 -0.7105 6.1729 6.1729 6.2902 6.2902 6.5501 6.5501 9.5596 9.5596 10.0960 10.0960 10.5720 10.5720 11.0524 11.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9129 0.5070 ( 8081 PWs) bands (ev): -13.5549 -13.5549 -13.4902 -13.4902 -8.2869 -8.2869 -2.6569 -2.6569 -2.3170 -2.3170 -1.4095 -1.4095 -1.0901 -1.0901 -0.8844 -0.8844 -0.6592 -0.6592 6.0334 6.0334 6.2726 6.2726 6.5767 6.5767 9.4606 9.4606 9.6808 9.6808 10.4305 10.4305 11.3643 11.3643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9129 0.7751 ( 8090 PWs) bands (ev): -13.5902 -13.5902 -13.4807 -13.4807 -8.2690 -8.2690 -2.6552 -2.6552 -2.3217 -2.3217 -1.4200 -1.4200 -1.0461 -1.0461 -0.7212 -0.7212 -0.6419 -0.6419 6.0831 6.0831 6.2271 6.2271 6.4721 6.4721 9.3517 9.3517 9.8381 9.8381 10.1426 10.1426 11.3874 11.3874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9129 1.0432 ( 8101 PWs) bands (ev): -13.5959 -13.5959 -13.4742 -13.4742 -8.2706 -8.2706 -2.7350 -2.7350 -2.3334 -2.3334 -1.4385 -1.4385 -0.9683 -0.9683 -0.7833 -0.7833 -0.4558 -0.4558 5.9900 5.9900 6.2281 6.2281 6.4327 6.4327 9.2871 9.2871 9.5665 9.5665 9.8633 9.8633 11.6368 11.6368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9129-0.5654 ( 8081 PWs) bands (ev): -13.5753 -13.5753 -13.4676 -13.4676 -8.2916 -8.2916 -2.8049 -2.8049 -2.3578 -2.3578 -1.4805 -1.4805 -0.9733 -0.9733 -0.8391 -0.8391 -0.3598 -0.3598 5.9733 5.9733 6.1909 6.1909 6.4896 6.4896 8.9456 8.9456 9.1799 9.1799 9.8909 9.8909 11.8815 11.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9129-0.2973 ( 8090 PWs) bands (ev): -13.5509 -13.5509 -13.4591 -13.4591 -8.3113 -8.3113 -2.7933 -2.7933 -2.4163 -2.4163 -1.5087 -1.5087 -1.0673 -1.0673 -0.8367 -0.8367 -0.4698 -0.4698 6.1246 6.1246 6.1949 6.1949 6.5130 6.5130 9.2114 9.2114 9.4618 9.4618 10.0044 10.0044 11.5382 11.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9129-0.0292 ( 8085 PWs) bands (ev): -13.5338 -13.5338 -13.4624 -13.4624 -8.3163 -8.3163 -2.7112 -2.7112 -2.4376 -2.4376 -1.5320 -1.5320 -1.1929 -1.1929 -0.8214 -0.8214 -0.6045 -0.6045 6.2772 6.2772 6.3398 6.3398 6.4264 6.4264 9.4719 9.4719 10.0021 10.0021 10.5114 10.5114 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6729 0.1194 ( 8088 PWs) bands (ev): -13.6345 -13.6345 -13.4344 -13.4344 -8.2648 -8.2648 -2.7060 -2.7060 -2.2212 -2.2212 -1.5260 -1.5260 -1.0796 -1.0796 -0.8152 -0.8152 -0.4909 -0.4909 6.1040 6.1040 6.2365 6.2365 6.4228 6.4228 9.3829 9.3829 10.1818 10.1818 10.7703 10.7703 10.8778 10.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6729 0.3875 ( 8087 PWs) bands (ev): -13.5943 -13.5943 -13.4493 -13.4493 -8.2850 -8.2850 -2.7350 -2.7350 -2.2714 -2.2714 -1.4757 -1.4757 -1.0907 -1.0907 -0.8824 -0.8824 -0.5300 -0.5300 5.9890 5.9890 6.2702 6.2702 6.5349 6.5349 9.5229 9.5229 9.6418 9.6418 10.4209 10.4209 11.5806 11.5806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6729 0.6556 ( 8074 PWs) bands (ev): -13.5392 -13.5392 -13.4719 -13.4719 -8.3087 -8.3087 -2.7321 -2.7321 -2.3904 -2.3904 -1.4776 -1.4776 -1.1647 -1.1647 -0.8333 -0.8333 -0.5801 -0.5801 6.1620 6.1620 6.2314 6.2314 6.5392 6.5392 9.4401 9.4401 9.7146 9.7146 10.2199 10.2199 11.4082 11.4082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6729 0.9237 ( 8083 PWs) bands (ev): -13.5144 -13.5144 -13.4816 -13.4816 -8.3195 -8.3195 -2.7397 -2.7397 -2.4704 -2.4704 -1.5030 -1.5030 -1.1379 -1.1379 -0.7607 -0.7607 -0.6354 -0.6354 6.1097 6.1097 6.3919 6.3919 6.4762 6.4762 9.6294 9.6294 9.6962 9.6962 9.9993 9.9993 11.6772 11.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6729-0.6848 ( 8090 PWs) bands (ev): -13.5509 -13.5509 -13.4591 -13.4591 -8.3113 -8.3113 -2.7933 -2.7933 -2.4163 -2.4163 -1.5087 -1.5087 -1.0673 -1.0673 -0.8367 -0.8367 -0.4698 -0.4698 6.1246 6.1246 6.1949 6.1949 6.5130 6.5130 9.2114 9.2114 9.4618 9.4618 10.0044 10.0044 11.5382 11.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6729-0.4167 ( 8100 PWs) bands (ev): -13.6005 -13.6005 -13.4419 -13.4419 -8.2876 -8.2876 -2.8118 -2.8118 -2.3006 -2.3006 -1.5005 -1.5005 -1.0299 -1.0299 -0.8642 -0.8642 -0.3657 -0.3657 5.9425 5.9425 6.2241 6.2241 6.5008 6.5008 9.2721 9.2721 9.3198 9.3198 10.0327 10.0327 11.7708 11.7710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6729-0.1486 ( 8096 PWs) bands (ev): -13.6362 -13.6362 -13.4323 -13.4323 -8.2657 -8.2657 -2.7474 -2.7474 -2.2348 -2.2348 -1.5201 -1.5201 -1.0534 -1.0534 -0.8209 -0.8209 -0.4114 -0.4114 6.0559 6.0559 6.2207 6.2207 6.4145 6.4145 9.3941 9.3941 9.8433 9.8433 10.4671 10.4671 11.1405 11.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4329-0.0000 ( 8111 PWs) bands (ev): -13.7678 -13.7678 -13.4262 -13.4262 -8.1819 -8.1819 -2.6782 -2.6782 -1.9931 -1.9931 -1.4348 -1.4348 -0.8895 -0.8895 -0.5973 -0.5973 -0.3032 -0.3032 5.9574 5.9574 5.9873 5.9873 6.2249 6.2249 9.1335 9.1335 10.3032 10.3032 10.6082 10.6082 10.8071 10.8071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4329 0.2681 ( 8106 PWs) bands (ev): -13.7299 -13.7299 -13.4260 -13.4260 -8.2066 -8.2066 -2.7172 -2.7172 -2.0555 -2.0555 -1.4457 -1.4457 -0.9684 -0.9684 -0.6641 -0.6641 -0.3138 -0.3138 5.8309 5.8309 6.1564 6.1564 6.3099 6.3099 9.3048 9.3048 9.9066 9.9066 10.6127 10.6127 11.4773 11.4773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4329 0.5362 ( 8096 PWs) bands (ev): -13.6362 -13.6362 -13.4323 -13.4323 -8.2657 -8.2657 -2.7474 -2.7474 -2.2348 -2.2348 -1.5201 -1.5201 -1.0534 -1.0534 -0.8209 -0.8209 -0.4114 -0.4114 6.0559 6.0559 6.2207 6.2207 6.4145 6.4145 9.3941 9.3941 9.8433 9.8433 10.4671 10.4671 11.1405 11.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4329 0.8043 ( 8085 PWs) bands (ev): -13.5338 -13.5338 -13.4624 -13.4624 -8.3163 -8.3163 -2.7112 -2.7112 -2.4376 -2.4376 -1.5320 -1.5320 -1.1929 -1.1929 -0.8214 -0.8214 -0.6045 -0.6045 6.2772 6.2772 6.3398 6.3398 6.4264 6.4264 9.4719 9.4719 10.0021 10.0021 10.5114 10.5114 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4329-0.8043 ( 8085 PWs) bands (ev): -13.5338 -13.5338 -13.4624 -13.4624 -8.3163 -8.3163 -2.7112 -2.7112 -2.4376 -2.4376 -1.5320 -1.5320 -1.1929 -1.1929 -0.8214 -0.8214 -0.6045 -0.6045 6.2772 6.2772 6.3398 6.3398 6.4264 6.4264 9.4719 9.4719 10.0021 10.0021 10.5114 10.5114 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4329-0.5362 ( 8096 PWs) bands (ev): -13.6362 -13.6362 -13.4323 -13.4323 -8.2657 -8.2657 -2.7474 -2.7474 -2.2348 -2.2348 -1.5201 -1.5201 -1.0534 -1.0534 -0.8209 -0.8209 -0.4114 -0.4114 6.0559 6.0559 6.2207 6.2207 6.4145 6.4145 9.3941 9.3941 9.8433 9.8433 10.4671 10.4671 11.1405 11.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4329-0.2681 ( 8106 PWs) bands (ev): -13.7299 -13.7299 -13.4260 -13.4260 -8.2066 -8.2066 -2.7172 -2.7172 -2.0555 -2.0555 -1.4457 -1.4457 -0.9684 -0.9684 -0.6641 -0.6641 -0.3138 -0.3138 5.8309 5.8309 6.1564 6.1564 6.3099 6.3099 9.3048 9.3048 9.9066 9.9066 10.6127 10.6127 11.4773 11.4773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3857-0.2389 ( 8125 PWs) bands (ev): -13.7226 -13.7226 -13.4344 -13.4344 -8.2067 -8.2067 -2.6569 -2.6569 -2.0649 -2.0649 -1.4552 -1.4552 -0.9422 -0.9422 -0.6450 -0.6450 -0.4522 -0.4522 5.9197 5.9197 6.1669 6.1669 6.3225 6.3225 9.1795 9.1795 10.1570 10.1570 10.7312 10.7312 11.0633 11.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3857 0.0292 ( 8107 PWs) bands (ev): -13.7548 -13.7548 -13.4408 -13.4408 -8.1815 -8.1815 -2.6516 -2.6516 -2.0267 -2.0267 -1.4054 -1.4054 -0.8576 -0.8576 -0.6251 -0.6251 -0.3315 -0.3315 5.9302 5.9302 6.0470 6.0470 6.2164 6.2164 9.1255 9.1255 10.1392 10.1392 10.6447 10.6447 10.8865 10.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3857 0.2973 ( 8091 PWs) bands (ev): -13.7138 -13.7138 -13.4436 -13.4436 -8.2071 -8.2071 -2.7245 -2.7245 -2.1025 -2.1025 -1.4025 -1.4025 -0.9172 -0.9172 -0.7117 -0.7117 -0.2569 -0.2569 5.7899 5.7899 6.1341 6.1341 6.3228 6.3228 9.3289 9.3289 9.6600 9.6600 10.3662 10.3662 11.4290 11.4292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3857 0.5654 ( 8103 PWs) bands (ev): -13.6216 -13.6216 -13.4473 -13.4473 -8.2683 -8.2683 -2.7598 -2.7598 -2.2859 -2.2859 -1.4902 -1.4902 -0.9693 -0.9693 -0.8288 -0.8288 -0.3990 -0.3990 6.0138 6.0138 6.2149 6.2149 6.4120 6.4120 9.3904 9.3904 9.5971 9.5971 10.0607 10.0607 11.3531 11.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3857-1.0432 ( 8077 PWs) bands (ev): -13.5248 -13.5248 -13.4713 -13.4713 -8.3181 -8.3181 -2.7237 -2.7237 -2.4616 -2.4616 -1.5220 -1.5220 -1.1431 -1.1431 -0.7893 -0.7893 -0.6315 -0.6315 6.1908 6.1908 6.3835 6.3835 6.4326 6.4326 9.5869 9.5869 9.7699 9.7699 10.2360 10.2360 11.3799 11.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3857-0.7751 ( 8080 PWs) bands (ev): -13.5372 -13.5372 -13.4591 -13.4591 -8.3156 -8.3156 -2.7080 -2.7080 -2.4226 -2.4226 -1.5253 -1.5253 -1.2392 -1.2392 -0.8265 -0.8265 -0.5899 -0.5899 6.2971 6.2971 6.3159 6.3159 6.4469 6.4469 9.4204 9.4204 10.1432 10.1432 10.6054 10.6054 11.3108 11.3108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3857-0.5070 ( 8088 PWs) bands (ev): -13.6345 -13.6345 -13.4344 -13.4344 -8.2648 -8.2648 -2.7060 -2.7060 -2.2212 -2.2212 -1.5260 -1.5260 -1.0796 -1.0796 -0.8152 -0.8152 -0.4909 -0.4909 6.1040 6.1040 6.2365 6.2365 6.4228 6.4228 9.3829 9.3829 10.1818 10.1818 10.7703 10.7703 10.8778 10.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1457-0.3583 ( 8107 PWs) bands (ev): -13.7548 -13.7548 -13.4408 -13.4408 -8.1815 -8.1815 -2.6516 -2.6516 -2.0267 -2.0267 -1.4054 -1.4054 -0.8576 -0.8576 -0.6251 -0.6251 -0.3315 -0.3315 5.9302 5.9302 6.0470 6.0470 6.2164 6.2164 9.1255 9.1255 10.1392 10.1392 10.6447 10.6447 10.8865 10.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1457-0.0902 ( 8107 PWs) bands (ev): -13.8283 -13.8283 -13.4674 -13.4674 -8.1194 -8.1194 -2.5452 -2.5452 -1.9176 -1.9176 -1.2400 -1.2400 -0.6810 -0.6810 -0.4328 -0.4328 -0.3194 -0.3194 5.8226 5.8226 5.9637 5.9637 5.9863 5.9863 8.6469 8.6469 10.1529 10.1529 10.6434 10.6434 11.5361 11.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1457 0.1778 ( 8111 PWs) bands (ev): -13.8154 -13.8154 -13.4822 -13.4822 -8.1171 -8.1171 -2.5353 -2.5353 -1.9441 -1.9441 -1.1957 -1.1957 -0.6791 -0.6791 -0.5050 -0.5050 -0.2685 -0.2685 5.7367 5.7367 5.9907 5.9907 6.0024 6.0024 8.8474 8.8474 9.9567 9.9567 10.8287 10.8287 11.3518 11.3518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1457 0.4459 ( 8104 PWs) bands (ev): -13.7202 -13.7202 -13.4793 -13.4793 -8.1806 -8.1806 -2.5820 -2.5820 -2.1093 -2.1093 -1.3239 -1.3239 -0.8021 -0.8021 -0.6831 -0.6831 -0.4008 -0.4008 5.9178 5.9178 6.1258 6.1258 6.2037 6.2037 9.1351 9.1351 9.9761 9.9761 10.3581 10.3581 11.3041 11.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1457-1.1626 ( 8090 PWs) bands (ev): -13.5902 -13.5902 -13.4807 -13.4807 -8.2690 -8.2690 -2.6552 -2.6552 -2.3217 -2.3217 -1.4200 -1.4200 -1.0461 -1.0461 -0.7211 -0.7211 -0.6419 -0.6419 6.0831 6.0831 6.2271 6.2271 6.4721 6.4721 9.3517 9.3517 9.8381 9.8381 10.1426 10.1426 11.3874 11.3874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1457-0.8945 ( 8074 PWs) bands (ev): -13.5392 -13.5392 -13.4719 -13.4719 -8.3087 -8.3087 -2.7321 -2.7321 -2.3904 -2.3904 -1.4776 -1.4776 -1.1647 -1.1647 -0.8333 -0.8333 -0.5801 -0.5801 6.1620 6.1620 6.2314 6.2314 6.5392 6.5392 9.4401 9.4401 9.7146 9.7146 10.2199 10.2199 11.4082 11.4082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1457-0.6264 ( 8096 PWs) bands (ev): -13.6362 -13.6362 -13.4323 -13.4323 -8.2657 -8.2657 -2.7474 -2.7474 -2.2348 -2.2348 -1.5201 -1.5201 -1.0534 -1.0534 -0.8209 -0.8209 -0.4114 -0.4114 6.0559 6.0559 6.2207 6.2207 6.4145 6.4145 9.3941 9.3941 9.8433 9.8433 10.4671 10.4671 11.1405 11.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0943-0.4778 ( 8091 PWs) bands (ev): -13.7138 -13.7138 -13.4436 -13.4436 -8.2071 -8.2071 -2.7245 -2.7245 -2.1025 -2.1025 -1.4025 -1.4025 -0.9172 -0.9172 -0.7117 -0.7117 -0.2569 -0.2569 5.7899 5.7899 6.1341 6.1341 6.3228 6.3228 9.3289 9.3289 9.6600 9.6600 10.3662 10.3662 11.4290 11.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0943-0.2097 ( 8111 PWs) bands (ev): -13.8154 -13.8154 -13.4822 -13.4822 -8.1171 -8.1171 -2.5353 -2.5353 -1.9441 -1.9441 -1.1957 -1.1957 -0.6791 -0.6791 -0.5050 -0.5050 -0.2685 -0.2685 5.7367 5.7367 5.9907 5.9907 6.0024 6.0024 8.8474 8.8474 9.9567 9.9567 10.8287 10.8287 11.3518 11.3518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0943 0.0584 ( 8131 PWs) bands (ev): -13.8447 -13.8447 -13.5157 -13.5157 -8.0772 -8.0772 -2.4181 -2.4181 -1.9149 -1.9149 -1.0551 -1.0551 -0.5218 -0.5218 -0.4167 -0.4167 -0.3406 -0.3406 5.6361 5.6361 5.8876 5.8876 5.9314 5.9314 8.6554 8.6554 10.0087 10.0087 11.3684 11.3684 11.4572 11.4572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0943 0.3265 ( 8108 PWs) bands (ev): -13.7819 -13.7819 -13.5202 -13.5202 -8.1134 -8.1134 -2.4169 -2.4169 -2.0278 -2.0278 -1.1263 -1.1263 -0.6782 -0.6782 -0.5296 -0.5296 -0.3996 -0.3996 5.8309 5.8309 5.9820 5.9820 6.0203 6.0203 8.9103 8.9103 10.1540 10.1540 10.3827 10.3827 11.5234 11.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0943-1.2821 ( 8103 PWs) bands (ev): -13.6570 -13.6570 -13.5053 -13.5053 -8.2080 -8.2080 -2.5317 -2.5317 -2.2271 -2.2271 -1.2763 -1.2763 -0.9695 -0.9695 -0.6354 -0.6354 -0.5587 -0.5587 5.9980 5.9980 6.1392 6.1392 6.3628 6.3628 9.0198 9.0198 9.6381 9.6381 10.4429 10.4429 11.3720 11.3720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0943-1.0140 ( 8088 PWs) bands (ev): -13.5543 -13.5543 -13.4900 -13.4900 -8.2899 -8.2899 -2.7235 -2.7235 -2.3532 -2.3532 -1.4166 -1.4166 -1.0747 -1.0747 -0.8304 -0.8304 -0.5162 -0.5162 6.0335 6.0335 6.2300 6.2300 6.5133 6.5133 9.1641 9.1641 9.3480 9.3480 10.0932 10.0932 11.8759 11.8759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0943-0.7459 ( 8100 PWs) bands (ev): -13.6005 -13.6005 -13.4419 -13.4419 -8.2876 -8.2876 -2.8118 -2.8118 -2.3006 -2.3006 -1.5005 -1.5005 -1.0299 -1.0299 -0.8642 -0.8642 -0.3657 -0.3657 5.9425 5.9425 6.2241 6.2241 6.5008 6.5008 9.2721 9.2721 9.3198 9.3198 10.0327 10.0327 11.7708 11.7709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3343-0.5972 ( 8103 PWs) bands (ev): -13.6216 -13.6216 -13.4473 -13.4473 -8.2683 -8.2683 -2.7598 -2.7598 -2.2859 -2.2859 -1.4902 -1.4902 -0.9693 -0.9693 -0.8288 -0.8288 -0.3990 -0.3990 6.0138 6.0138 6.2149 6.2149 6.4120 6.4120 9.3904 9.3904 9.5971 9.5971 10.0607 10.0607 11.3531 11.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3343-0.3291 ( 8104 PWs) bands (ev): -13.7202 -13.7202 -13.4793 -13.4793 -8.1806 -8.1806 -2.5820 -2.5820 -2.1093 -2.1093 -1.3239 -1.3239 -0.8021 -0.8021 -0.6831 -0.6831 -0.4008 -0.4008 5.9178 5.9178 6.1258 6.1258 6.2037 6.2037 9.1351 9.1351 9.9761 9.9761 10.3581 10.3581 11.3041 11.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3343-0.0610 ( 8108 PWs) bands (ev): -13.7819 -13.7819 -13.5202 -13.5202 -8.1134 -8.1134 -2.4169 -2.4169 -2.0278 -2.0278 -1.1263 -1.1263 -0.6782 -0.6782 -0.5296 -0.5296 -0.3996 -0.3996 5.8309 5.8309 5.9820 5.9820 6.0203 6.0203 8.9103 8.9103 10.1540 10.1540 10.3827 10.3827 11.5234 11.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3343 0.2070 ( 8107 PWs) bands (ev): -13.7670 -13.7670 -13.5366 -13.5366 -8.1116 -8.1116 -2.4006 -2.4006 -2.0574 -2.0574 -1.0751 -1.0751 -0.6983 -0.6983 -0.5729 -0.5729 -0.3680 -0.3680 5.7768 5.7768 5.9922 5.9922 6.0297 6.0297 9.1532 9.1532 9.8977 9.8977 10.6054 10.6054 11.4509 11.4510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3343-1.4015 ( 8095 PWs) bands (ev): -13.6812 -13.6812 -13.5214 -13.5214 -8.1800 -8.1800 -2.5062 -2.5062 -2.1933 -2.1933 -1.2237 -1.2237 -0.8730 -0.8730 -0.6145 -0.6145 -0.4928 -0.4928 5.9146 5.9146 6.1619 6.1619 6.2128 6.2128 9.1808 9.1808 9.9064 9.9064 10.1328 10.1328 11.1907 11.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3343-1.1334 ( 8096 PWs) bands (ev): -13.5762 -13.5762 -13.4947 -13.4947 -8.2709 -8.2709 -2.6885 -2.6885 -2.3495 -2.3495 -1.3908 -1.3908 -1.0401 -1.0401 -0.7148 -0.7148 -0.5629 -0.5629 6.0140 6.0140 6.2343 6.2343 6.4659 6.4659 9.2733 9.2733 9.6314 9.6314 9.9126 9.9126 11.7164 11.7164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3343-0.8653 ( 8090 PWs) bands (ev): -13.5509 -13.5509 -13.4591 -13.4591 -8.3113 -8.3113 -2.7933 -2.7933 -2.4163 -2.4163 -1.5087 -1.5087 -1.0673 -1.0673 -0.8367 -0.8367 -0.4698 -0.4698 6.1246 6.1246 6.1949 6.1949 6.5130 6.5130 9.2114 9.2114 9.4618 9.4618 10.0044 10.0044 11.5382 11.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1058 0.1194 ( 8077 PWs) bands (ev): -13.5248 -13.5248 -13.4713 -13.4713 -8.3181 -8.3181 -2.7237 -2.7237 -2.4616 -2.4616 -1.5220 -1.5220 -1.1431 -1.1431 -0.7893 -0.7893 -0.6315 -0.6315 6.1908 6.1908 6.3835 6.3835 6.4326 6.4326 9.5869 9.5869 9.7699 9.7699 10.2360 10.2360 11.3799 11.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1058 0.3875 ( 8090 PWs) bands (ev): -13.5902 -13.5902 -13.4807 -13.4807 -8.2690 -8.2690 -2.6552 -2.6552 -2.3217 -2.3217 -1.4200 -1.4200 -1.0461 -1.0461 -0.7212 -0.7212 -0.6419 -0.6419 6.0831 6.0831 6.2271 6.2271 6.4721 6.4721 9.3517 9.3517 9.8381 9.8381 10.1426 10.1426 11.3874 11.3874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1058 0.6556 ( 8103 PWs) bands (ev): -13.6570 -13.6570 -13.5053 -13.5053 -8.2080 -8.2080 -2.5317 -2.5317 -2.2271 -2.2271 -1.2763 -1.2763 -0.9695 -0.9695 -0.6354 -0.6354 -0.5587 -0.5587 5.9980 5.9980 6.1392 6.1392 6.3628 6.3628 9.0198 9.0198 9.6381 9.6381 10.4429 10.4429 11.3720 11.3720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1058 0.9237 ( 8095 PWs) bands (ev): -13.6812 -13.6812 -13.5214 -13.5214 -8.1800 -8.1800 -2.5062 -2.5062 -2.1933 -2.1933 -1.2237 -1.2237 -0.8730 -0.8730 -0.6145 -0.6145 -0.4928 -0.4928 5.9146 5.9146 6.1619 6.1619 6.2128 6.2128 9.1808 9.1808 9.9064 9.9064 10.1328 10.1328 11.1907 11.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1058-0.6848 ( 8114 PWs) bands (ev): -13.6473 -13.6473 -13.5153 -13.5153 -8.2082 -8.2082 -2.5788 -2.5788 -2.2369 -2.2369 -1.2641 -1.2641 -0.9385 -0.9385 -0.6863 -0.6863 -0.4398 -0.4398 5.9427 5.9427 6.1186 6.1186 6.3439 6.3439 9.1588 9.1588 9.4559 9.4559 10.1802 10.1802 11.5810 11.5810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1058-0.4167 ( 8096 PWs) bands (ev): -13.5762 -13.5762 -13.4947 -13.4947 -8.2709 -8.2709 -2.6885 -2.6885 -2.3495 -2.3495 -1.3908 -1.3908 -1.0401 -1.0401 -0.7148 -0.7148 -0.5629 -0.5629 6.0140 6.0140 6.2343 6.2343 6.4659 6.4659 9.2733 9.2733 9.6314 9.6314 9.9126 9.9126 11.7164 11.7164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1058-0.1486 ( 8083 PWs) bands (ev): -13.5144 -13.5144 -13.4816 -13.4816 -8.3195 -8.3195 -2.7397 -2.7397 -2.4704 -2.4704 -1.5030 -1.5030 -1.1379 -1.1379 -0.7607 -0.7607 -0.6354 -0.6354 6.1097 6.1097 6.3919 6.3919 6.4762 6.4762 9.6294 9.6294 9.6962 9.6962 9.9993 9.9993 11.6772 11.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8658-0.0000 ( 8080 PWs) bands (ev): -13.5372 -13.5372 -13.4591 -13.4591 -8.3156 -8.3156 -2.7080 -2.7080 -2.4226 -2.4226 -1.5253 -1.5253 -1.2392 -1.2392 -0.8265 -0.8265 -0.5899 -0.5899 6.2971 6.2971 6.3159 6.3159 6.4469 6.4469 9.4204 9.4204 10.1432 10.1432 10.6054 10.6054 11.3107 11.3108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8658 0.2681 ( 8074 PWs) bands (ev): -13.5392 -13.5392 -13.4719 -13.4719 -8.3087 -8.3087 -2.7321 -2.7321 -2.3904 -2.3904 -1.4776 -1.4776 -1.1647 -1.1647 -0.8333 -0.8333 -0.5801 -0.5801 6.1620 6.1620 6.2314 6.2314 6.5392 6.5392 9.4401 9.4401 9.7146 9.7146 10.2199 10.2199 11.4082 11.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8658 0.5362 ( 8088 PWs) bands (ev): -13.5543 -13.5543 -13.4900 -13.4900 -8.2899 -8.2899 -2.7235 -2.7235 -2.3532 -2.3532 -1.4166 -1.4166 -1.0747 -1.0747 -0.8304 -0.8304 -0.5162 -0.5162 6.0335 6.0335 6.2300 6.2300 6.5133 6.5133 9.1641 9.1641 9.3480 9.3480 10.0932 10.0932 11.8759 11.8760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8658 0.8043 ( 8096 PWs) bands (ev): -13.5762 -13.5762 -13.4947 -13.4947 -8.2709 -8.2709 -2.6885 -2.6885 -2.3495 -2.3495 -1.3908 -1.3908 -1.0401 -1.0401 -0.7148 -0.7148 -0.5629 -0.5629 6.0140 6.0140 6.2343 6.2343 6.4659 6.4659 9.2733 9.2733 9.6314 9.6314 9.9126 9.9126 11.7164 11.7164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8658-0.8043 ( 8096 PWs) bands (ev): -13.5762 -13.5762 -13.4947 -13.4947 -8.2709 -8.2709 -2.6885 -2.6885 -2.3495 -2.3495 -1.3908 -1.3908 -1.0401 -1.0401 -0.7148 -0.7148 -0.5629 -0.5629 6.0140 6.0140 6.2343 6.2343 6.4659 6.4659 9.2733 9.2733 9.6314 9.6314 9.9126 9.9126 11.7164 11.7164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8658-0.5362 ( 8088 PWs) bands (ev): -13.5543 -13.5543 -13.4900 -13.4900 -8.2899 -8.2899 -2.7235 -2.7235 -2.3532 -2.3532 -1.4166 -1.4166 -1.0747 -1.0747 -0.8304 -0.8304 -0.5162 -0.5162 6.0335 6.0335 6.2300 6.2300 6.5133 6.5133 9.1641 9.1641 9.3480 9.3480 10.0932 10.0932 11.8760 11.8761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8658-0.2681 ( 8074 PWs) bands (ev): -13.5392 -13.5392 -13.4719 -13.4719 -8.3087 -8.3087 -2.7321 -2.7321 -2.3904 -2.3904 -1.4776 -1.4776 -1.1647 -1.1647 -0.8333 -0.8333 -0.5801 -0.5801 6.1620 6.1620 6.2314 6.2314 6.5392 6.5392 9.4401 9.4401 9.7146 9.7146 10.2199 10.2199 11.4082 11.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6257-0.1194 ( 8088 PWs) bands (ev): -13.6345 -13.6345 -13.4344 -13.4344 -8.2648 -8.2648 -2.7060 -2.7060 -2.2212 -2.2212 -1.5260 -1.5260 -1.0796 -1.0796 -0.8152 -0.8152 -0.4909 -0.4909 6.1040 6.1040 6.2365 6.2365 6.4228 6.4228 9.3829 9.3829 10.1818 10.1818 10.7703 10.7703 10.8778 10.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6257 0.1486 ( 8096 PWs) bands (ev): -13.6362 -13.6362 -13.4323 -13.4323 -8.2657 -8.2657 -2.7474 -2.7474 -2.2348 -2.2348 -1.5201 -1.5201 -1.0534 -1.0534 -0.8209 -0.8209 -0.4114 -0.4114 6.0559 6.0559 6.2207 6.2207 6.4145 6.4145 9.3941 9.3941 9.8433 9.8433 10.4671 10.4671 11.1405 11.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6257 0.4167 ( 8100 PWs) bands (ev): -13.6005 -13.6005 -13.4419 -13.4419 -8.2876 -8.2876 -2.8118 -2.8118 -2.3006 -2.3006 -1.5005 -1.5005 -1.0299 -1.0299 -0.8642 -0.8642 -0.3657 -0.3657 5.9425 5.9425 6.2241 6.2241 6.5009 6.5009 9.2721 9.2721 9.3198 9.3198 10.0327 10.0327 11.7708 11.7708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6257 0.6848 ( 8090 PWs) bands (ev): -13.5509 -13.5509 -13.4591 -13.4591 -8.3113 -8.3113 -2.7933 -2.7933 -2.4163 -2.4163 -1.5087 -1.5087 -1.0673 -1.0673 -0.8367 -0.8367 -0.4698 -0.4698 6.1246 6.1246 6.1949 6.1949 6.5130 6.5130 9.2114 9.2114 9.4618 9.4618 10.0044 10.0044 11.5382 11.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6257-0.9237 ( 8083 PWs) bands (ev): -13.5144 -13.5144 -13.4816 -13.4816 -8.3195 -8.3195 -2.7397 -2.7397 -2.4704 -2.4704 -1.5030 -1.5030 -1.1379 -1.1379 -0.7607 -0.7607 -0.6354 -0.6354 6.1097 6.1097 6.3919 6.3919 6.4762 6.4762 9.6294 9.6294 9.6962 9.6962 9.9993 9.9993 11.6772 11.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6257-0.6556 ( 8074 PWs) bands (ev): -13.5392 -13.5392 -13.4719 -13.4719 -8.3087 -8.3087 -2.7321 -2.7321 -2.3904 -2.3904 -1.4776 -1.4776 -1.1647 -1.1647 -0.8333 -0.8333 -0.5801 -0.5801 6.1620 6.1620 6.2314 6.2314 6.5392 6.5392 9.4401 9.4401 9.7146 9.7146 10.2199 10.2199 11.4082 11.4082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6257-0.3875 ( 8087 PWs) bands (ev): -13.5943 -13.5943 -13.4493 -13.4493 -8.2850 -8.2850 -2.7350 -2.7350 -2.2714 -2.2714 -1.4757 -1.4757 -1.0907 -1.0907 -0.8824 -0.8824 -0.5300 -0.5300 5.9890 5.9890 6.2702 6.2702 6.5349 6.5349 9.5229 9.5229 9.6418 9.6418 10.4209 10.4209 11.5805 11.5806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5786-0.3583 ( 8091 PWs) bands (ev): -13.5765 -13.5765 -13.4683 -13.4683 -8.2847 -8.2847 -2.6638 -2.6638 -2.2750 -2.2750 -1.4583 -1.4583 -1.0554 -1.0554 -0.9253 -0.9253 -0.6704 -0.6704 6.0133 6.0133 6.2908 6.2908 6.5862 6.5862 9.5827 9.5827 9.9170 9.9170 10.7555 10.7555 11.0596 11.0596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5786-0.0902 ( 8085 PWs) bands (ev): -13.6169 -13.6169 -13.4531 -13.4531 -8.2663 -8.2663 -2.6641 -2.6641 -2.2626 -2.2626 -1.4923 -1.4923 -1.0398 -1.0398 -0.7990 -0.7990 -0.5893 -0.5893 6.1240 6.1240 6.2390 6.2390 6.4407 6.4407 9.3834 9.3834 10.2393 10.2393 10.4371 10.4371 10.9691 10.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5786 0.1778 ( 8103 PWs) bands (ev): -13.6216 -13.6216 -13.4473 -13.4473 -8.2683 -8.2683 -2.7598 -2.7598 -2.2859 -2.2859 -1.4902 -1.4902 -0.9693 -0.9693 -0.8288 -0.8288 -0.3990 -0.3990 6.0138 6.0138 6.2149 6.2149 6.4120 6.4120 9.3904 9.3904 9.5971 9.5971 10.0607 10.0607 11.3531 11.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5786 0.4459 ( 8077 PWs) bands (ev): -13.5934 -13.5934 -13.4487 -13.4487 -8.2905 -8.2905 -2.8412 -2.8412 -2.3361 -2.3361 -1.5122 -1.5122 -0.9393 -0.9393 -0.8714 -0.8714 -0.2957 -0.2957 5.9205 5.9205 6.1877 6.1877 6.4977 6.4977 8.9987 8.9987 9.1609 9.1609 9.8658 9.8658 11.7464 11.7465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5786-1.1626 ( 8074 PWs) bands (ev): -13.5551 -13.5551 -13.4544 -13.4544 -8.3124 -8.3124 -2.8178 -2.8178 -2.4290 -2.4290 -1.5237 -1.5237 -1.0134 -1.0134 -0.8402 -0.8402 -0.4294 -0.4294 6.1203 6.1203 6.1655 6.1655 6.5024 6.5024 9.0893 9.0893 9.3987 9.3987 9.9305 9.9305 11.5548 11.5549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5786-0.8945 ( 8077 PWs) bands (ev): -13.5248 -13.5248 -13.4713 -13.4713 -8.3181 -8.3181 -2.7237 -2.7237 -2.4616 -2.4616 -1.5220 -1.5220 -1.1431 -1.1431 -0.7893 -0.7893 -0.6315 -0.6315 6.1908 6.1908 6.3835 6.3835 6.4326 6.4326 9.5869 9.5869 9.7699 9.7699 10.2360 10.2360 11.3799 11.3800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5786-0.6264 ( 8082 PWs) bands (ev): -13.5249 -13.5249 -13.4871 -13.4871 -8.3067 -8.3067 -2.6746 -2.6746 -2.3740 -2.3740 -1.4732 -1.4732 -1.2010 -1.2010 -0.8135 -0.8135 -0.7105 -0.7105 6.1729 6.1729 6.2902 6.2902 6.5501 6.5501 9.5596 9.5596 10.0960 10.0960 10.5720 10.5720 11.0524 11.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3386-0.4778 ( 8085 PWs) bands (ev): -13.6169 -13.6169 -13.4531 -13.4531 -8.2663 -8.2663 -2.6641 -2.6641 -2.2626 -2.2626 -1.4923 -1.4923 -1.0398 -1.0398 -0.7990 -0.7990 -0.5893 -0.5893 6.1240 6.1240 6.2390 6.2390 6.4407 6.4407 9.3834 9.3834 10.2393 10.2393 10.4371 10.4371 10.9691 10.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3386-0.2097 ( 8112 PWs) bands (ev): -13.6941 -13.6941 -13.4657 -13.4657 -8.2073 -8.2073 -2.5777 -2.5777 -2.1382 -2.1382 -1.3923 -1.3923 -0.9022 -0.9022 -0.6700 -0.6700 -0.5504 -0.5504 5.9843 5.9843 6.1593 6.1593 6.3577 6.3577 9.0389 9.0389 9.9741 9.9741 10.6875 10.6875 11.1014 11.1014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3386 0.0584 ( 8104 PWs) bands (ev): -13.7202 -13.7202 -13.4793 -13.4793 -8.1806 -8.1806 -2.5820 -2.5820 -2.1093 -2.1093 -1.3239 -1.3239 -0.8021 -0.8021 -0.6831 -0.6831 -0.4008 -0.4008 5.9178 5.9178 6.1258 6.1258 6.2037 6.2037 9.1351 9.1351 9.9761 9.9761 10.3581 10.3581 11.3041 11.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3386 0.3265 ( 8096 PWs) bands (ev): -13.6798 -13.6798 -13.4806 -13.4806 -8.2078 -8.2078 -2.6698 -2.6698 -2.1755 -2.1755 -1.3406 -1.3406 -0.8360 -0.8360 -0.7733 -0.7733 -0.3119 -0.3119 5.8421 5.8421 6.1163 6.1163 6.3351 6.3351 9.2949 9.2949 9.4902 9.4902 10.1304 10.1304 11.5958 11.5958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3386-1.2821 ( 8101 PWs) bands (ev): -13.5959 -13.5959 -13.4742 -13.4742 -8.2706 -8.2706 -2.7350 -2.7350 -2.3334 -2.3334 -1.4385 -1.4385 -0.9683 -0.9683 -0.7833 -0.7833 -0.4558 -0.4558 5.9900 5.9900 6.2281 6.2281 6.4327 6.4327 9.2871 9.2871 9.5665 9.5665 9.8633 9.8633 11.6368 11.6368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3386-1.0140 ( 8083 PWs) bands (ev): -13.5144 -13.5144 -13.4816 -13.4816 -8.3195 -8.3195 -2.7397 -2.7397 -2.4704 -2.4704 -1.5030 -1.5030 -1.1379 -1.1379 -0.7607 -0.7607 -0.6354 -0.6354 6.1097 6.1097 6.3919 6.3919 6.4762 6.4762 9.6294 9.6294 9.6962 9.6962 9.9993 9.9993 11.6772 11.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3386-0.7459 ( 8085 PWs) bands (ev): -13.5338 -13.5338 -13.4624 -13.4624 -8.3163 -8.3163 -2.7112 -2.7112 -2.4376 -2.4376 -1.5320 -1.5320 -1.1929 -1.1929 -0.8214 -0.8214 -0.6045 -0.6045 6.2772 6.2772 6.3398 6.3398 6.4264 6.4264 9.4719 9.4719 10.0021 10.0021 10.5114 10.5114 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0986-0.5972 ( 8103 PWs) bands (ev): -13.6216 -13.6216 -13.4473 -13.4473 -8.2683 -8.2683 -2.7598 -2.7598 -2.2859 -2.2859 -1.4902 -1.4902 -0.9693 -0.9693 -0.8288 -0.8288 -0.3990 -0.3990 6.0138 6.0138 6.2149 6.2149 6.4120 6.4120 9.3904 9.3904 9.5971 9.5971 10.0607 10.0607 11.3531 11.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0986-0.3291 ( 8104 PWs) bands (ev): -13.7202 -13.7202 -13.4793 -13.4793 -8.1806 -8.1806 -2.5820 -2.5820 -2.1093 -2.1093 -1.3239 -1.3239 -0.8021 -0.8021 -0.6831 -0.6831 -0.4008 -0.4008 5.9178 5.9178 6.1258 6.1258 6.2037 6.2037 9.1351 9.1351 9.9761 9.9761 10.3581 10.3581 11.3041 11.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0986-0.0610 ( 8108 PWs) bands (ev): -13.7819 -13.7819 -13.5202 -13.5202 -8.1134 -8.1134 -2.4169 -2.4169 -2.0278 -2.0278 -1.1263 -1.1263 -0.6782 -0.6782 -0.5296 -0.5296 -0.3996 -0.3996 5.8309 5.8309 5.9820 5.9820 6.0203 6.0203 8.9103 8.9103 10.1540 10.1540 10.3827 10.3827 11.5234 11.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0986 0.2070 ( 8107 PWs) bands (ev): -13.7670 -13.7670 -13.5366 -13.5366 -8.1116 -8.1116 -2.4006 -2.4006 -2.0574 -2.0574 -1.0751 -1.0751 -0.6983 -0.6983 -0.5729 -0.5729 -0.3680 -0.3680 5.7768 5.7768 5.9922 5.9922 6.0297 6.0297 9.1532 9.1532 9.8977 9.8977 10.6054 10.6054 11.4509 11.4510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0986-1.4015 ( 8095 PWs) bands (ev): -13.6812 -13.6812 -13.5214 -13.5214 -8.1800 -8.1800 -2.5062 -2.5062 -2.1933 -2.1933 -1.2237 -1.2237 -0.8730 -0.8730 -0.6145 -0.6145 -0.4928 -0.4928 5.9146 5.9146 6.1619 6.1619 6.2128 6.2128 9.1808 9.1808 9.9064 9.9064 10.1328 10.1328 11.1907 11.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0986-1.1334 ( 8096 PWs) bands (ev): -13.5762 -13.5762 -13.4947 -13.4947 -8.2709 -8.2709 -2.6885 -2.6885 -2.3495 -2.3495 -1.3908 -1.3908 -1.0401 -1.0401 -0.7148 -0.7148 -0.5629 -0.5629 6.0140 6.0140 6.2343 6.2343 6.4659 6.4659 9.2733 9.2733 9.6314 9.6314 9.9126 9.9126 11.7164 11.7164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0986-0.8653 ( 8090 PWs) bands (ev): -13.5509 -13.5509 -13.4591 -13.4591 -8.3113 -8.3113 -2.7933 -2.7933 -2.4163 -2.4163 -1.5087 -1.5087 -1.0673 -1.0673 -0.8367 -0.8367 -0.4698 -0.4698 6.1246 6.1246 6.1949 6.1949 6.5130 6.5130 9.2114 9.2114 9.4618 9.4618 10.0044 10.0044 11.5382 11.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1414-0.7167 ( 8077 PWs) bands (ev): -13.5934 -13.5934 -13.4487 -13.4487 -8.2905 -8.2905 -2.8412 -2.8412 -2.3361 -2.3361 -1.5122 -1.5122 -0.9393 -0.9393 -0.8714 -0.8714 -0.2957 -0.2957 5.9205 5.9205 6.1877 6.1877 6.4977 6.4977 8.9987 8.9987 9.1609 9.1609 9.8658 9.8658 11.7464 11.7465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1414-0.4486 ( 8096 PWs) bands (ev): -13.6798 -13.6798 -13.4806 -13.4806 -8.2078 -8.2078 -2.6698 -2.6698 -2.1755 -2.1755 -1.3406 -1.3406 -0.8360 -0.8360 -0.7733 -0.7733 -0.3119 -0.3119 5.8421 5.8421 6.1163 6.1163 6.3351 6.3351 9.2949 9.2949 9.4902 9.4902 10.1304 10.1304 11.5958 11.5958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1414-0.1805 ( 8107 PWs) bands (ev): -13.7670 -13.7670 -13.5366 -13.5366 -8.1116 -8.1116 -2.4006 -2.4006 -2.0574 -2.0574 -1.0751 -1.0751 -0.6983 -0.6983 -0.5729 -0.5729 -0.3680 -0.3680 5.7768 5.7768 5.9922 5.9922 6.0297 6.0297 9.1532 9.1532 9.8977 9.8977 10.6054 10.6054 11.4509 11.4510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1414 0.0876 ( 8086 PWs) bands (ev): -13.7953 -13.7953 -13.5713 -13.5713 -8.0696 -8.0696 -2.2427 -2.2427 -2.0606 -2.0606 -0.8920 -0.8920 -0.6593 -0.6593 -0.4708 -0.4708 -0.3953 -0.3953 5.6431 5.6431 5.8957 5.8957 5.9406 5.9406 9.2219 9.2219 9.8197 9.8197 10.9826 10.9826 11.6065 11.6065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1414-1.5209 ( 8109 PWs) bands (ev): -13.7452 -13.7452 -13.5604 -13.5604 -8.1100 -8.1100 -2.3074 -2.3074 -2.1347 -2.1347 -0.9948 -0.9948 -0.8012 -0.8012 -0.5008 -0.5008 -0.4555 -0.4555 5.8168 5.8168 5.9874 5.9874 6.0397 6.0397 9.1770 9.1770 10.0687 10.0687 10.3348 10.3348 11.2888 11.2889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1414-1.2529 ( 8114 PWs) bands (ev): -13.6473 -13.6473 -13.5153 -13.5153 -8.2082 -8.2082 -2.5788 -2.5788 -2.2369 -2.2369 -1.2641 -1.2641 -0.9385 -0.9385 -0.6863 -0.6863 -0.4398 -0.4398 5.9427 5.9427 6.1186 6.1186 6.3439 6.3439 9.1588 9.1588 9.4559 9.4559 10.1802 10.1802 11.5809 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1414-0.9848 ( 8081 PWs) bands (ev): -13.5753 -13.5753 -13.4676 -13.4676 -8.2916 -8.2916 -2.8049 -2.8049 -2.3578 -2.3578 -1.4805 -1.4805 -0.9733 -0.9733 -0.8391 -0.8391 -0.3598 -0.3598 5.9733 5.9733 6.1909 6.1909 6.4896 6.4896 8.9456 8.9456 9.1799 9.1799 9.8909 9.8909 11.8814 11.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2986-0.0000 ( 8074 PWs) bands (ev): -13.5551 -13.5551 -13.4544 -13.4544 -8.3124 -8.3124 -2.8178 -2.8178 -2.4290 -2.4290 -1.5237 -1.5237 -1.0134 -1.0134 -0.8402 -0.8402 -0.4294 -0.4294 6.1203 6.1203 6.1655 6.1655 6.5024 6.5024 9.0893 9.0893 9.3987 9.3987 9.9305 9.9305 11.5548 11.5549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2986 0.2681 ( 8101 PWs) bands (ev): -13.5959 -13.5959 -13.4742 -13.4742 -8.2706 -8.2706 -2.7350 -2.7350 -2.3334 -2.3334 -1.4385 -1.4385 -0.9683 -0.9683 -0.7833 -0.7833 -0.4558 -0.4558 5.9900 5.9900 6.2281 6.2281 6.4327 6.4327 9.2871 9.2871 9.5665 9.5665 9.8633 9.8633 11.6368 11.6368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2986 0.5362 ( 8095 PWs) bands (ev): -13.6812 -13.6812 -13.5214 -13.5214 -8.1800 -8.1800 -2.5062 -2.5062 -2.1933 -2.1933 -1.2237 -1.2237 -0.8730 -0.8730 -0.6145 -0.6145 -0.4928 -0.4928 5.9146 5.9146 6.1619 6.1619 6.2128 6.2128 9.1808 9.1808 9.9064 9.9064 10.1328 10.1328 11.1907 11.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2986 0.8043 ( 8109 PWs) bands (ev): -13.7452 -13.7452 -13.5604 -13.5604 -8.1100 -8.1100 -2.3074 -2.3074 -2.1347 -2.1347 -0.9948 -0.9948 -0.8012 -0.8012 -0.5008 -0.5008 -0.4555 -0.4555 5.8168 5.8168 5.9874 5.9874 6.0397 6.0397 9.1770 9.1770 10.0687 10.0687 10.3348 10.3348 11.2888 11.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2986-0.8043 ( 8109 PWs) bands (ev): -13.7452 -13.7452 -13.5604 -13.5604 -8.1100 -8.1100 -2.3074 -2.3074 -2.1347 -2.1347 -0.9948 -0.9948 -0.8012 -0.8012 -0.5008 -0.5008 -0.4555 -0.4555 5.8168 5.8168 5.9874 5.9874 6.0397 6.0397 9.1770 9.1770 10.0687 10.0687 10.3348 10.3348 11.2888 11.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2986-0.5362 ( 8095 PWs) bands (ev): -13.6812 -13.6812 -13.5214 -13.5214 -8.1800 -8.1800 -2.5062 -2.5062 -2.1933 -2.1933 -1.2237 -1.2237 -0.8730 -0.8730 -0.6145 -0.6145 -0.4928 -0.4928 5.9146 5.9146 6.1619 6.1619 6.2128 6.2128 9.1808 9.1808 9.9064 9.9064 10.1328 10.1328 11.1907 11.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2986-0.2681 ( 8101 PWs) bands (ev): -13.5959 -13.5959 -13.4742 -13.4742 -8.2706 -8.2706 -2.7350 -2.7350 -2.3334 -2.3334 -1.4385 -1.4385 -0.9683 -0.9683 -0.7833 -0.7833 -0.4558 -0.4558 5.9900 5.9900 6.2281 6.2281 6.4327 6.4327 9.2871 9.2871 9.5665 9.5665 9.8633 9.8633 11.6368 11.6368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0586-0.1194 ( 8077 PWs) bands (ev): -13.5248 -13.5248 -13.4713 -13.4713 -8.3181 -8.3181 -2.7237 -2.7237 -2.4616 -2.4616 -1.5220 -1.5220 -1.1431 -1.1431 -0.7893 -0.7893 -0.6315 -0.6315 6.1908 6.1908 6.3835 6.3835 6.4326 6.4326 9.5869 9.5869 9.7699 9.7699 10.2360 10.2360 11.3799 11.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0586 0.1486 ( 8083 PWs) bands (ev): -13.5144 -13.5144 -13.4816 -13.4816 -8.3195 -8.3195 -2.7397 -2.7397 -2.4704 -2.4704 -1.5030 -1.5030 -1.1379 -1.1379 -0.7607 -0.7607 -0.6354 -0.6354 6.1097 6.1097 6.3919 6.3919 6.4762 6.4762 9.6294 9.6294 9.6962 9.6962 9.9993 9.9993 11.6772 11.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0586 0.4167 ( 8096 PWs) bands (ev): -13.5762 -13.5762 -13.4947 -13.4947 -8.2709 -8.2709 -2.6885 -2.6885 -2.3495 -2.3495 -1.3908 -1.3908 -1.0401 -1.0401 -0.7148 -0.7148 -0.5629 -0.5629 6.0140 6.0140 6.2343 6.2343 6.4659 6.4659 9.2733 9.2733 9.6314 9.6314 9.9126 9.9126 11.7164 11.7164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0586 0.6848 ( 8114 PWs) bands (ev): -13.6473 -13.6473 -13.5153 -13.5153 -8.2082 -8.2082 -2.5788 -2.5788 -2.2369 -2.2369 -1.2641 -1.2641 -0.9385 -0.9385 -0.6863 -0.6863 -0.4398 -0.4398 5.9427 5.9427 6.1186 6.1186 6.3439 6.3439 9.1588 9.1588 9.4559 9.4559 10.1802 10.1802 11.5810 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0586-0.9237 ( 8095 PWs) bands (ev): -13.6812 -13.6812 -13.5214 -13.5214 -8.1800 -8.1800 -2.5062 -2.5062 -2.1933 -2.1933 -1.2237 -1.2237 -0.8730 -0.8730 -0.6145 -0.6145 -0.4928 -0.4928 5.9146 5.9146 6.1619 6.1619 6.2128 6.2128 9.1808 9.1808 9.9064 9.9064 10.1328 10.1328 11.1907 11.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0586-0.6556 ( 8103 PWs) bands (ev): -13.6570 -13.6570 -13.5053 -13.5053 -8.2080 -8.2080 -2.5317 -2.5317 -2.2271 -2.2271 -1.2763 -1.2763 -0.9695 -0.9695 -0.6354 -0.6354 -0.5587 -0.5587 5.9980 5.9980 6.1392 6.1392 6.3628 6.3628 9.0198 9.0198 9.6381 9.6381 10.4429 10.4429 11.3720 11.3720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0586-0.3875 ( 8090 PWs) bands (ev): -13.5902 -13.5902 -13.4807 -13.4807 -8.2690 -8.2690 -2.6552 -2.6552 -2.3217 -2.3217 -1.4200 -1.4200 -1.0461 -1.0461 -0.7212 -0.7212 -0.6419 -0.6419 6.0831 6.0831 6.2271 6.2271 6.4721 6.4721 9.3517 9.3517 9.8381 9.8381 10.1426 10.1426 11.3874 11.3874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8186-0.2389 ( 8082 PWs) bands (ev): -13.5249 -13.5249 -13.4871 -13.4871 -8.3067 -8.3067 -2.6746 -2.6746 -2.3740 -2.3740 -1.4732 -1.4732 -1.2010 -1.2010 -0.8135 -0.8135 -0.7105 -0.7105 6.1729 6.1729 6.2902 6.2902 6.5501 6.5501 9.5596 9.5596 10.0960 10.0960 10.5720 10.5720 11.0524 11.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8186 0.0292 ( 8085 PWs) bands (ev): -13.5338 -13.5338 -13.4624 -13.4624 -8.3163 -8.3163 -2.7112 -2.7112 -2.4376 -2.4376 -1.5320 -1.5320 -1.1929 -1.1929 -0.8214 -0.8214 -0.6045 -0.6045 6.2772 6.2772 6.3398 6.3398 6.4264 6.4264 9.4719 9.4719 10.0021 10.0021 10.5114 10.5114 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8186 0.2973 ( 8090 PWs) bands (ev): -13.5509 -13.5509 -13.4591 -13.4591 -8.3113 -8.3113 -2.7933 -2.7933 -2.4163 -2.4163 -1.5087 -1.5087 -1.0673 -1.0673 -0.8367 -0.8367 -0.4698 -0.4698 6.1246 6.1246 6.1949 6.1949 6.5130 6.5130 9.2114 9.2114 9.4618 9.4618 10.0044 10.0044 11.5382 11.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8186 0.5654 ( 8081 PWs) bands (ev): -13.5753 -13.5753 -13.4676 -13.4676 -8.2916 -8.2916 -2.8049 -2.8049 -2.3578 -2.3578 -1.4805 -1.4805 -0.9733 -0.9733 -0.8391 -0.8391 -0.3598 -0.3598 5.9733 5.9733 6.1909 6.1909 6.4896 6.4896 8.9456 8.9456 9.1799 9.1799 9.8909 9.8909 11.8814 11.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8186-1.0432 ( 8101 PWs) bands (ev): -13.5959 -13.5959 -13.4742 -13.4742 -8.2706 -8.2706 -2.7350 -2.7350 -2.3334 -2.3334 -1.4385 -1.4385 -0.9683 -0.9683 -0.7833 -0.7833 -0.4558 -0.4558 5.9900 5.9900 6.2281 6.2281 6.4327 6.4327 9.2871 9.2871 9.5665 9.5665 9.8633 9.8633 11.6368 11.6368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8186-0.7751 ( 8090 PWs) bands (ev): -13.5902 -13.5902 -13.4807 -13.4807 -8.2690 -8.2690 -2.6552 -2.6552 -2.3217 -2.3217 -1.4200 -1.4200 -1.0461 -1.0461 -0.7212 -0.7212 -0.6419 -0.6419 6.0831 6.0831 6.2271 6.2271 6.4721 6.4721 9.3517 9.3517 9.8381 9.8381 10.1426 10.1426 11.3874 11.3875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8186-0.5070 ( 8081 PWs) bands (ev): -13.5549 -13.5549 -13.4902 -13.4902 -8.2869 -8.2869 -2.6569 -2.6569 -2.3170 -2.3170 -1.4095 -1.4095 -1.0901 -1.0901 -0.8844 -0.8844 -0.6592 -0.6592 6.0334 6.0334 6.2726 6.2726 6.5767 6.5767 9.4606 9.4606 9.6808 9.6808 10.4305 10.4305 11.3643 11.3643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0634 ev ! total energy = -111.35076243 Ry Harris-Foulkes estimate = -111.35076243 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -30.64798980 Ry hartree contribution = 26.34243878 Ry xc contribution = -20.19331160 Ry ewald contribution = -86.85189980 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Cs2O.save init_run : 10.51s CPU 10.78s WALL ( 1 calls) electrons : 617.82s CPU 625.36s WALL ( 1 calls) Called by init_run: wfcinit : 10.09s CPU 10.29s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 528.08s CPU 535.11s WALL ( 17 calls) sum_band : 86.11s CPU 86.49s WALL ( 17 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.18s CPU 0.17s WALL ( 18 calls) newd : 3.33s CPU 3.33s WALL ( 18 calls) mix_rho : 0.14s CPU 0.14s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.65s CPU 1.73s WALL ( 6020 calls) cegterg : 484.82s CPU 487.76s WALL ( 2924 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.68s WALL ( 2924 calls) addusdens : 0.09s CPU 0.10s WALL ( 17 calls) Called by *egterg: h_psi : 428.40s CPU 430.85s WALL ( 13130 calls) s_psi : 4.55s CPU 4.56s WALL ( 13130 calls) g_psi : 0.46s CPU 0.44s WALL ( 10034 calls) cdiaghg : 39.18s CPU 39.99s WALL ( 12958 calls) cegterg:over : 6.29s CPU 6.32s WALL ( 10034 calls) cegterg:upda : 6.83s CPU 6.92s WALL ( 10034 calls) cegterg:last : 1.94s CPU 1.83s WALL ( 2924 calls) cdiaghg:chol : 2.47s CPU 2.56s WALL ( 12958 calls) cdiaghg:inve : 0.76s CPU 0.76s WALL ( 12958 calls) cdiaghg:para : 2.66s CPU 2.54s WALL ( 25916 calls) Called by h_psi: h_psi:vloc : 403.78s CPU 405.89s WALL ( 13130 calls) h_psi:vnl : 24.14s CPU 24.48s WALL ( 13130 calls) add_vuspsi : 14.30s CPU 14.63s WALL ( 13130 calls) General routines calbec : 12.84s CPU 12.86s WALL ( 16054 calls) fft : 0.36s CPU 0.34s WALL ( 542 calls) ffts : 0.06s CPU 0.09s WALL ( 140 calls) fftw : 455.35s CPU 457.34s WALL ( 1168744 calls) interpolate : 0.20s CPU 0.19s WALL ( 140 calls) Parallel routines fft_scatter : 95.06s CPU 95.59s WALL ( 1169426 calls) PWSCF : 10m36.17s CPU 10m51.86s WALL This run was terminated on: 17:48:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=