Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:33:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./KC2IN2.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 11 3 1406 544 85 Max 22 12 4 1419 566 92 Sum 1545 831 247 101629 40035 6341 bravais-lattice index = 14 lattice parameter (alat) = 8.1611 a.u. unit-cell volume = 1017.4541 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 4 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.161116 celldm(2)= 1.000000 celldm(3)= 2.102496 celldm(4)= 0.038079 celldm(5)= 0.038079 celldm(6)= 0.453653 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.453653 0.891178 0.000000 ) a(3) = ( 0.080061 0.049083 2.100397 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.509048 -0.026222 ) b(2) = ( 0.000000 1.122110 -0.026222 ) b(3) = ( 0.000000 0.000000 0.476100 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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= 340 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 2) = ( 0.0116279 0.0071286 -0.0006098), wk = 0.0029412 k( 3) = ( 0.0232558 0.0142572 -0.0012196), wk = 0.0029412 k( 4) = ( 0.0348837 0.0213859 -0.0018294), wk = 0.0029412 k( 5) = ( 0.0465116 0.0285145 -0.0024392), wk = 0.0029412 k( 6) = ( 0.0581395 0.0356431 -0.0030490), wk = 0.0029412 k( 7) = ( 0.0697674 0.0427717 -0.0036588), wk = 0.0029412 k( 8) = ( 0.0813954 0.0499003 -0.0042687), wk = 0.0029412 k( 9) = ( 0.0930233 0.0570290 -0.0048785), wk = 0.0029412 k( 10) = ( 0.1046512 0.0641576 -0.0054883), wk = 0.0029412 k( 11) = ( 0.1162791 0.0712862 -0.0060981), wk = 0.0029412 k( 12) = ( 0.1279070 0.0784148 -0.0067079), wk = 0.0029412 k( 13) = ( 0.1395349 0.0855434 -0.0073177), wk = 0.0029412 k( 14) = ( 0.1511628 0.0926721 -0.0079275), wk = 0.0029412 k( 15) = ( 0.1627907 0.0998007 -0.0085373), wk = 0.0029412 k( 16) = ( 0.1744186 0.1069293 -0.0091471), wk = 0.0029412 k( 17) = ( 0.1860465 0.1140579 -0.0097569), wk = 0.0029412 k( 18) = ( 0.1976744 0.1211866 -0.0103667), wk = 0.0029412 k( 19) = ( 0.2093023 0.1283152 -0.0109765), wk = 0.0029412 k( 20) = ( 0.2209302 0.1354438 -0.0115863), wk = 0.0029412 k( 21) = ( 0.2325581 0.1425724 -0.0121961), wk = 0.0029412 k( 22) = ( 0.2441860 0.1497010 -0.0128060), wk = 0.0029412 k( 23) = ( 0.2558140 0.1568297 -0.0134158), wk = 0.0029412 k( 24) = ( 0.2674419 0.1639583 -0.0140256), wk = 0.0029412 k( 25) = ( 0.2790698 0.1710869 -0.0146354), wk = 0.0029412 k( 26) = ( 0.2906977 0.1782155 -0.0152452), wk = 0.0029412 k( 27) = ( 0.3023256 0.1853441 -0.0158550), wk = 0.0029412 k( 28) = ( 0.3139535 0.1924728 -0.0164648), wk = 0.0029412 k( 29) = ( 0.3255814 0.1996014 -0.0170746), wk = 0.0029412 k( 30) = ( 0.3372093 0.2067300 -0.0176844), wk = 0.0029412 k( 31) = ( 0.3488372 0.2138586 -0.0182942), wk = 0.0029412 k( 32) = ( 0.3604651 0.2209872 -0.0189040), wk = 0.0029412 k( 33) = ( 0.3720930 0.2281159 -0.0195138), wk = 0.0029412 k( 34) = ( 0.3837209 0.2352445 -0.0201236), wk = 0.0029412 k( 35) = ( 0.3953488 0.2423731 -0.0207334), wk = 0.0029412 k( 36) = ( 0.4069767 0.2495017 -0.0213433), wk = 0.0029412 k( 37) = ( 0.4186047 0.2566303 -0.0219531), wk = 0.0029412 k( 38) = ( 0.4302326 0.2637590 -0.0225629), wk = 0.0029412 k( 39) = ( 0.4418605 0.2708876 -0.0231727), wk = 0.0029412 k( 40) = ( 0.4534884 0.2780162 -0.0237825), wk = 0.0029412 k( 41) = ( 0.4651163 0.2851448 -0.0243923), wk = 0.0029412 k( 42) = ( 0.4767442 0.2922734 -0.0250021), wk = 0.0029412 k( 43) = ( 0.4883721 0.2994021 -0.0256119), wk = 0.0029412 k( 44) = ( 0.5000000 0.3065307 -0.0262217), wk = 0.0029412 k( 45) = ( 0.5000000 0.3065307 -0.0262217), wk = 0.0029412 k( 46) = ( 0.5005046 0.3068401 -0.0129824), wk = 0.0029412 k( 47) = ( 0.5010093 0.3071494 0.0002568), wk = 0.0029412 k( 48) = ( 0.5015139 0.3074588 0.0134961), wk = 0.0029412 k( 49) = ( 0.5020186 0.3077682 0.0267354), wk = 0.0029412 k( 50) = ( 0.5025232 0.3080776 0.0399747), wk = 0.0029412 k( 51) = ( 0.5030279 0.3083870 0.0532140), wk = 0.0029412 k( 52) = ( 0.5035325 0.3086963 0.0664532), wk = 0.0029412 k( 53) = ( 0.5040372 0.3090057 0.0796925), wk = 0.0029412 k( 54) = ( 0.5045418 0.3093151 0.0929318), wk = 0.0029412 k( 55) = ( 0.5050465 0.3096245 0.1061711), wk = 0.0029412 k( 56) = ( 0.5055511 0.3099338 0.1194104), wk = 0.0029412 k( 57) = ( 0.5060557 0.3102432 0.1326496), wk = 0.0029412 k( 58) = ( 0.5065604 0.3105526 0.1458889), wk = 0.0029412 k( 59) = ( 0.5070650 0.3108620 0.1591282), wk = 0.0029412 k( 60) = ( 0.5075697 0.3111714 0.1723675), wk = 0.0029412 k( 61) = ( 0.5080743 0.3114807 0.1856068), wk = 0.0029412 k( 62) = ( 0.5080743 0.3114807 0.1856068), wk = 0.0029412 k( 63) = ( 0.5053829 0.3098307 0.1943473), wk = 0.0029412 k( 64) = ( 0.5026914 0.3081807 0.2030879), wk = 0.0029412 k( 65) = ( 0.5000000 0.3065307 0.2118285), wk = 0.0029412 k( 66) = ( 0.5000000 0.3065307 0.2118285), wk = 0.0029412 k( 67) = ( 0.5069244 0.2952359 0.2118285), wk = 0.0029412 k( 68) = ( 0.5138488 0.2839411 0.2118285), wk = 0.0029412 k( 69) = ( 0.5207732 0.2726463 0.2118285), wk = 0.0029412 k( 70) = ( 0.5276976 0.2613515 0.2118285), wk = 0.0029412 k( 71) = ( 0.5346221 0.2500566 0.2118285), wk = 0.0029412 k( 72) = ( 0.5415465 0.2387618 0.2118285), wk = 0.0029412 k( 73) = ( 0.5484709 0.2274670 0.2118285), wk = 0.0029412 k( 74) = ( 0.5553953 0.2161722 0.2118285), wk = 0.0029412 k( 75) = ( 0.5623197 0.2048774 0.2118285), wk = 0.0029412 k( 76) = ( 0.5692441 0.1935826 0.2118285), wk = 0.0029412 k( 77) = ( 0.5761685 0.1822878 0.2118285), wk = 0.0029412 k( 78) = ( 0.5830929 0.1709930 0.2118285), wk = 0.0029412 k( 79) = ( 0.5900173 0.1596982 0.2118285), wk = 0.0029412 k( 80) = ( 0.5969418 0.1484033 0.2118285), wk = 0.0029412 k( 81) = ( 0.6038662 0.1371085 0.2118285), wk = 0.0029412 k( 82) = ( 0.6107906 0.1258137 0.2118285), wk = 0.0029412 k( 83) = ( 0.6177150 0.1145189 0.2118285), wk = 0.0029412 k( 84) = ( 0.6246394 0.1032241 0.2118285), wk = 0.0029412 k( 85) = ( 0.6315638 0.0919293 0.2118285), wk = 0.0029412 k( 86) = ( 0.6384882 0.0806345 0.2118285), wk = 0.0029412 k( 87) = ( 0.6454126 0.0693397 0.2118285), wk = 0.0029412 k( 88) = ( 0.6523370 0.0580449 0.2118285), wk = 0.0029412 k( 89) = ( 0.6592615 0.0467501 0.2118285), wk = 0.0029412 k( 90) = ( 0.3407385 -0.5557984 0.2380502), wk = 0.0029412 k( 91) = ( 0.3336398 -0.5442193 0.2380502), wk = 0.0029412 k( 92) = ( 0.3265411 -0.5326402 0.2380502), wk = 0.0029412 k( 93) = ( 0.3194424 -0.5210610 0.2380502), wk = 0.0029412 k( 94) = ( 0.3123437 -0.5094819 0.2380502), wk = 0.0029412 k( 95) = ( 0.3052450 -0.4979028 0.2380502), wk = 0.0029412 k( 96) = ( 0.2981462 -0.4863236 0.2380502), wk = 0.0029412 k( 97) = ( 0.2910475 -0.4747445 0.2380502), wk = 0.0029412 k( 98) = ( 0.2839488 -0.4631654 0.2380502), wk = 0.0029412 k( 99) = ( 0.2768501 -0.4515862 0.2380502), wk = 0.0029412 k( 100) = ( 0.2697514 -0.4400071 0.2380502), wk = 0.0029412 k( 101) = ( 0.2626526 -0.4284280 0.2380502), wk = 0.0029412 k( 102) = ( 0.2555539 -0.4168488 0.2380502), wk = 0.0029412 k( 103) = ( 0.2484552 -0.4052697 0.2380502), wk = 0.0029412 k( 104) = ( 0.2413565 -0.3936906 0.2380502), wk = 0.0029412 k( 105) = ( 0.2342577 -0.3821114 0.2380502), wk = 0.0029412 k( 106) = ( 0.2271590 -0.3705323 0.2380502), wk = 0.0029412 k( 107) = ( 0.2200603 -0.3589532 0.2380502), wk = 0.0029412 k( 108) = ( 0.2129616 -0.3473740 0.2380502), wk = 0.0029412 k( 109) = ( 0.2058629 -0.3357949 0.2380502), wk = 0.0029412 k( 110) = ( 0.1987642 -0.3242157 0.2380502), wk = 0.0029412 k( 111) = ( 0.1916654 -0.3126366 0.2380502), wk = 0.0029412 k( 112) = ( 0.1845667 -0.3010575 0.2380502), wk = 0.0029412 k( 113) = ( 0.1774680 -0.2894783 0.2380502), wk = 0.0029412 k( 114) = ( 0.1703693 -0.2778992 0.2380502), wk = 0.0029412 k( 115) = ( 0.1632705 -0.2663201 0.2380502), wk = 0.0029412 k( 116) = ( 0.1561718 -0.2547409 0.2380502), wk = 0.0029412 k( 117) = ( 0.1490731 -0.2431618 0.2380502), wk = 0.0029412 k( 118) = ( 0.1419744 -0.2315827 0.2380502), wk = 0.0029412 k( 119) = ( 0.1348757 -0.2200035 0.2380502), wk = 0.0029412 k( 120) = ( 0.1277770 -0.2084244 0.2380502), wk = 0.0029412 k( 121) = ( 0.1206782 -0.1968453 0.2380502), wk = 0.0029412 k( 122) = ( 0.1135795 -0.1852661 0.2380502), wk = 0.0029412 k( 123) = ( 0.1064808 -0.1736870 0.2380502), wk = 0.0029412 k( 124) = ( 0.0993821 -0.1621079 0.2380502), wk = 0.0029412 k( 125) = ( 0.0922834 -0.1505287 0.2380502), wk = 0.0029412 k( 126) = ( 0.0851846 -0.1389496 0.2380502), wk = 0.0029412 k( 127) = ( 0.0780859 -0.1273705 0.2380502), wk = 0.0029412 k( 128) = ( 0.0709872 -0.1157913 0.2380502), wk = 0.0029412 k( 129) = ( 0.0638885 -0.1042122 0.2380502), wk = 0.0029412 k( 130) = ( 0.0567898 -0.0926331 0.2380502), wk = 0.0029412 k( 131) = ( 0.0496910 -0.0810539 0.2380502), wk = 0.0029412 k( 132) = ( 0.0425923 -0.0694748 0.2380502), wk = 0.0029412 k( 133) = ( 0.0354936 -0.0578957 0.2380502), wk = 0.0029412 k( 134) = ( 0.0283949 -0.0463165 0.2380502), wk = 0.0029412 k( 135) = ( 0.0212962 -0.0347374 0.2380502), wk = 0.0029412 k( 136) = ( 0.0141974 -0.0231583 0.2380502), wk = 0.0029412 k( 137) = ( 0.0070987 -0.0115791 0.2380502), wk = 0.0029412 k( 138) = ( 0.0000000 0.0000000 0.2380502), wk = 0.0029412 k( 139) = ( 0.0000000 0.0000000 0.2380502), wk = 0.0029412 k( 140) = ( 0.0117125 0.0071805 0.2380502), wk = 0.0029412 k( 141) = ( 0.0234250 0.0143610 0.2380502), wk = 0.0029412 k( 142) = ( 0.0351375 0.0215415 0.2380502), wk = 0.0029412 k( 143) = ( 0.0468501 0.0287220 0.2380502), wk = 0.0029412 k( 144) = ( 0.0585626 0.0359025 0.2380502), wk = 0.0029412 k( 145) = ( 0.0702751 0.0430829 0.2380502), wk = 0.0029412 k( 146) = ( 0.0819876 0.0502634 0.2380502), wk = 0.0029412 k( 147) = ( 0.0937001 0.0574439 0.2380502), wk = 0.0029412 k( 148) = ( 0.1054126 0.0646244 0.2380502), wk = 0.0029412 k( 149) = ( 0.1171252 0.0718049 0.2380502), wk = 0.0029412 k( 150) = ( 0.1288377 0.0789854 0.2380502), wk = 0.0029412 k( 151) = ( 0.1405502 0.0861659 0.2380502), wk = 0.0029412 k( 152) = ( 0.1522627 0.0933464 0.2380502), wk = 0.0029412 k( 153) = ( 0.1639752 0.1005269 0.2380502), wk = 0.0029412 k( 154) = ( 0.1756877 0.1077074 0.2380502), wk = 0.0029412 k( 155) = ( 0.1874003 0.1148879 0.2380502), wk = 0.0029412 k( 156) = ( 0.1991128 0.1220683 0.2380502), wk = 0.0029412 k( 157) = ( 0.2108253 0.1292488 0.2380502), wk = 0.0029412 k( 158) = ( 0.2225378 0.1364293 0.2380502), wk = 0.0029412 k( 159) = ( 0.2342503 0.1436098 0.2380502), wk = 0.0029412 k( 160) = ( 0.2459628 0.1507903 0.2380502), wk = 0.0029412 k( 161) = ( 0.2576754 0.1579708 0.2380502), wk = 0.0029412 k( 162) = ( 0.2693879 0.1651513 0.2380502), wk = 0.0029412 k( 163) = ( 0.2811004 0.1723318 0.2380502), wk = 0.0029412 k( 164) = ( 0.2928129 0.1795123 0.2380502), wk = 0.0029412 k( 165) = ( 0.3045254 0.1866928 0.2380502), wk = 0.0029412 k( 166) = ( 0.3162379 0.1938733 0.2380502), wk = 0.0029412 k( 167) = ( 0.3279505 0.2010538 0.2380502), wk = 0.0029412 k( 168) = ( 0.3396630 0.2082342 0.2380502), wk = 0.0029412 k( 169) = ( 0.3513755 0.2154147 0.2380502), wk = 0.0029412 k( 170) = ( 0.3630880 0.2225952 0.2380502), wk = 0.0029412 k( 171) = ( 0.3748005 0.2297757 0.2380502), wk = 0.0029412 k( 172) = ( 0.3865130 0.2369562 0.2380502), wk = 0.0029412 k( 173) = ( 0.3982255 0.2441367 0.2380502), wk = 0.0029412 k( 174) = ( 0.4099381 0.2513172 0.2380502), wk = 0.0029412 k( 175) = ( 0.4216506 0.2584977 0.2380502), wk = 0.0029412 k( 176) = ( 0.4333631 0.2656782 0.2380502), wk = 0.0029412 k( 177) = ( 0.4450756 0.2728587 0.2380502), wk = 0.0029412 k( 178) = ( 0.4567881 0.2800392 0.2380502), wk = 0.0029412 k( 179) = ( 0.4685006 0.2872196 0.2380502), wk = 0.0029412 k( 180) = ( 0.4802132 0.2944001 0.2380502), wk = 0.0029412 k( 181) = ( 0.4919257 0.3015806 0.2380502), wk = 0.0029412 k( 182) = ( 0.5000000 0.3065307 -0.0262217), wk = 0.0029412 k( 183) = ( 0.5070841 0.2949753 -0.0262217), wk = 0.0029412 k( 184) = ( 0.5141683 0.2834200 -0.0262217), wk = 0.0029412 k( 185) = ( 0.5212524 0.2718646 -0.0262217), wk = 0.0029412 k( 186) = ( 0.5283366 0.2603093 -0.0262217), wk = 0.0029412 k( 187) = ( 0.5354207 0.2487539 -0.0262217), wk = 0.0029412 k( 188) = ( 0.5425049 0.2371986 -0.0262217), wk = 0.0029412 k( 189) = ( 0.5495890 0.2256432 -0.0262217), wk = 0.0029412 k( 190) = ( 0.5566731 0.2140879 -0.0262217), wk = 0.0029412 k( 191) = ( 0.5637573 0.2025325 -0.0262217), wk = 0.0029412 k( 192) = ( 0.5708414 0.1909771 -0.0262217), wk = 0.0029412 k( 193) = ( 0.5779256 0.1794218 -0.0262217), wk = 0.0029412 k( 194) = ( 0.5850097 0.1678664 -0.0262217), wk = 0.0029412 k( 195) = ( 0.5920938 0.1563111 -0.0262217), wk = 0.0029412 k( 196) = ( 0.5991780 0.1447557 -0.0262217), wk = 0.0029412 k( 197) = ( 0.6062621 0.1332004 -0.0262217), wk = 0.0029412 k( 198) = ( 0.6133463 0.1216450 -0.0262217), wk = 0.0029412 k( 199) = ( 0.6204304 0.1100897 -0.0262217), wk = 0.0029412 k( 200) = ( 0.6275146 0.0985343 -0.0262217), wk = 0.0029412 k( 201) = ( 0.6345987 0.0869789 -0.0262217), wk = 0.0029412 k( 202) = ( 0.6416828 0.0754236 -0.0262217), wk = 0.0029412 k( 203) = ( 0.6487670 0.0638682 -0.0262217), wk = 0.0029412 k( 204) = ( 0.6558511 0.0523129 -0.0262217), wk = 0.0029412 k( 205) = ( 0.3441489 -0.5613612 0.0000000), wk = 0.0029412 k( 206) = ( 0.3369791 -0.5496662 0.0000000), wk = 0.0029412 k( 207) = ( 0.3298094 -0.5379712 0.0000000), wk = 0.0029412 k( 208) = ( 0.3226396 -0.5262762 0.0000000), wk = 0.0029412 k( 209) = ( 0.3154698 -0.5145811 0.0000000), wk = 0.0029412 k( 210) = ( 0.3083000 -0.5028861 0.0000000), wk = 0.0029412 k( 211) = ( 0.3011303 -0.4911911 0.0000000), wk = 0.0029412 k( 212) = ( 0.2939605 -0.4794961 0.0000000), wk = 0.0029412 k( 213) = ( 0.2867907 -0.4678010 0.0000000), wk = 0.0029412 k( 214) = ( 0.2796210 -0.4561060 0.0000000), wk = 0.0029412 k( 215) = ( 0.2724512 -0.4444110 0.0000000), wk = 0.0029412 k( 216) = ( 0.2652814 -0.4327159 0.0000000), wk = 0.0029412 k( 217) = ( 0.2581117 -0.4210209 0.0000000), wk = 0.0029412 k( 218) = ( 0.2509419 -0.4093259 0.0000000), wk = 0.0029412 k( 219) = ( 0.2437721 -0.3976309 0.0000000), wk = 0.0029412 k( 220) = ( 0.2366024 -0.3859358 0.0000000), wk = 0.0029412 k( 221) = ( 0.2294326 -0.3742408 0.0000000), wk = 0.0029412 k( 222) = ( 0.2222628 -0.3625458 0.0000000), wk = 0.0029412 k( 223) = ( 0.2150931 -0.3508508 0.0000000), wk = 0.0029412 k( 224) = ( 0.2079233 -0.3391558 0.0000000), wk = 0.0029412 k( 225) = ( 0.2007535 -0.3274607 0.0000000), wk = 0.0029412 k( 226) = ( 0.1935837 -0.3157657 0.0000000), wk = 0.0029412 k( 227) = ( 0.1864140 -0.3040707 0.0000000), wk = 0.0029412 k( 228) = ( 0.1792442 -0.2923756 0.0000000), wk = 0.0029412 k( 229) = ( 0.1720744 -0.2806806 0.0000000), wk = 0.0029412 k( 230) = ( 0.1649047 -0.2689856 0.0000000), wk = 0.0029412 k( 231) = ( 0.1577349 -0.2572906 0.0000000), wk = 0.0029412 k( 232) = ( 0.1505651 -0.2455955 0.0000000), wk = 0.0029412 k( 233) = ( 0.1433954 -0.2339005 0.0000000), wk = 0.0029412 k( 234) = ( 0.1362256 -0.2222055 0.0000000), wk = 0.0029412 k( 235) = ( 0.1290558 -0.2105105 0.0000000), wk = 0.0029412 k( 236) = ( 0.1218861 -0.1988154 0.0000000), wk = 0.0029412 k( 237) = ( 0.1147163 -0.1871204 0.0000000), wk = 0.0029412 k( 238) = ( 0.1075465 -0.1754254 0.0000000), wk = 0.0029412 k( 239) = ( 0.1003768 -0.1637304 0.0000000), wk = 0.0029412 k( 240) = ( 0.0932070 -0.1520353 0.0000000), wk = 0.0029412 k( 241) = ( 0.0860372 -0.1403403 0.0000000), wk = 0.0029412 k( 242) = ( 0.0788675 -0.1286453 0.0000000), wk = 0.0029412 k( 243) = ( 0.0716977 -0.1169503 0.0000000), wk = 0.0029412 k( 244) = ( 0.0645279 -0.1052552 0.0000000), wk = 0.0029412 k( 245) = ( 0.0573581 -0.0935602 0.0000000), wk = 0.0029412 k( 246) = ( 0.0501884 -0.0818652 0.0000000), wk = 0.0029412 k( 247) = ( 0.0430186 -0.0701702 0.0000000), wk = 0.0029412 k( 248) = ( 0.0358488 -0.0584751 0.0000000), wk = 0.0029412 k( 249) = ( 0.0286791 -0.0467801 0.0000000), wk = 0.0029412 k( 250) = ( 0.0215093 -0.0350851 0.0000000), wk = 0.0029412 k( 251) = ( 0.0143395 -0.0233901 0.0000000), wk = 0.0029412 k( 252) = ( 0.0071698 -0.0116950 0.0000000), wk = 0.0029412 k( 253) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 254) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 255) = ( 0.0121951 -0.0062079 -0.0003198), wk = 0.0029412 k( 256) = ( 0.0243902 -0.0124158 -0.0006396), wk = 0.0029412 k( 257) = ( 0.0365854 -0.0186237 -0.0009593), wk = 0.0029412 k( 258) = ( 0.0487805 -0.0248316 -0.0012791), wk = 0.0029412 k( 259) = ( 0.0609756 -0.0310395 -0.0015989), wk = 0.0029412 k( 260) = ( 0.0731707 -0.0372474 -0.0019187), wk = 0.0029412 k( 261) = ( 0.0853658 -0.0434553 -0.0022384), wk = 0.0029412 k( 262) = ( 0.0975610 -0.0496633 -0.0025582), wk = 0.0029412 k( 263) = ( 0.1097561 -0.0558712 -0.0028780), wk = 0.0029412 k( 264) = ( 0.1219512 -0.0620791 -0.0031978), wk = 0.0029412 k( 265) = ( 0.1341463 -0.0682870 -0.0035175), wk = 0.0029412 k( 266) = ( 0.1463415 -0.0744949 -0.0038373), wk = 0.0029412 k( 267) = ( 0.1585366 -0.0807028 -0.0041571), wk = 0.0029412 k( 268) = ( 0.1707317 -0.0869107 -0.0044769), wk = 0.0029412 k( 269) = ( 0.1829268 -0.0931186 -0.0047967), wk = 0.0029412 k( 270) = ( 0.1951219 -0.0993265 -0.0051164), wk = 0.0029412 k( 271) = ( 0.2073171 -0.1055344 -0.0054362), wk = 0.0029412 k( 272) = ( 0.2195122 -0.1117423 -0.0057560), wk = 0.0029412 k( 273) = ( 0.2317073 -0.1179502 -0.0060758), wk = 0.0029412 k( 274) = ( 0.2439024 -0.1241581 -0.0063955), wk = 0.0029412 k( 275) = ( 0.2560976 -0.1303660 -0.0067153), wk = 0.0029412 k( 276) = ( 0.2682927 -0.1365739 -0.0070351), wk = 0.0029412 k( 277) = ( 0.2804878 -0.1427819 -0.0073549), wk = 0.0029412 k( 278) = ( 0.2926829 -0.1489898 -0.0076746), wk = 0.0029412 k( 279) = ( 0.3048781 -0.1551977 -0.0079944), wk = 0.0029412 k( 280) = ( 0.3170732 -0.1614056 -0.0083142), wk = 0.0029412 k( 281) = ( 0.3292683 -0.1676135 -0.0086340), wk = 0.0029412 k( 282) = ( 0.3414634 -0.1738214 -0.0089538), wk = 0.0029412 k( 283) = ( 0.3536585 -0.1800293 -0.0092735), wk = 0.0029412 k( 284) = ( 0.3658537 -0.1862372 -0.0095933), wk = 0.0029412 k( 285) = ( 0.3780488 -0.1924451 -0.0099131), wk = 0.0029412 k( 286) = ( 0.3902439 -0.1986530 -0.0102329), wk = 0.0029412 k( 287) = ( 0.4024390 -0.2048609 -0.0105526), wk = 0.0029412 k( 288) = ( 0.4146341 -0.2110688 -0.0108724), wk = 0.0029412 k( 289) = ( 0.4268293 -0.2172767 -0.0111922), wk = 0.0029412 k( 290) = ( 0.4390244 -0.2234846 -0.0115120), wk = 0.0029412 k( 291) = ( 0.4512195 -0.2296925 -0.0118317), wk = 0.0029412 k( 292) = ( 0.4634146 -0.2359005 -0.0121515), wk = 0.0029412 k( 293) = ( 0.4756098 -0.2421084 -0.0124713), wk = 0.0029412 k( 294) = ( 0.4878049 -0.2483163 -0.0127911), wk = 0.0029412 k( 295) = ( 0.5000000 -0.2545242 -0.0131109), wk = 0.0029412 k( 296) = ( 0.5000000 -0.2545242 0.2249393), wk = 0.0029412 k( 297) = ( 0.4886364 -0.2487395 0.2198271), wk = 0.0029412 k( 298) = ( 0.4772727 -0.2429549 0.2147148), wk = 0.0029412 k( 299) = ( 0.4659091 -0.2371703 0.2096026), wk = 0.0029412 k( 300) = ( 0.4545455 -0.2313856 0.2044903), wk = 0.0029412 k( 301) = ( 0.4431818 -0.2256010 0.1993780), wk = 0.0029412 k( 302) = ( 0.4318182 -0.2198163 0.1942658), wk = 0.0029412 k( 303) = ( 0.4204545 -0.2140317 0.1891535), wk = 0.0029412 k( 304) = ( 0.4090909 -0.2082471 0.1840413), wk = 0.0029412 k( 305) = ( 0.3977273 -0.2024624 0.1789290), wk = 0.0029412 k( 306) = ( 0.3863636 -0.1966778 0.1738168), wk = 0.0029412 k( 307) = ( 0.3750000 -0.1908931 0.1687045), wk = 0.0029412 k( 308) = ( 0.3636364 -0.1851085 0.1635922), wk = 0.0029412 k( 309) = ( 0.3522727 -0.1793239 0.1584800), wk = 0.0029412 k( 310) = ( 0.3409091 -0.1735392 0.1533677), wk = 0.0029412 k( 311) = ( 0.3295455 -0.1677546 0.1482555), wk = 0.0029412 k( 312) = ( 0.3181818 -0.1619699 0.1431432), wk = 0.0029412 k( 313) = ( 0.3068182 -0.1561853 0.1380310), wk = 0.0029412 k( 314) = ( 0.2954545 -0.1504007 0.1329187), wk = 0.0029412 k( 315) = ( 0.2840909 -0.1446160 0.1278064), wk = 0.0029412 k( 316) = ( 0.2727273 -0.1388314 0.1226942), wk = 0.0029412 k( 317) = ( 0.2613636 -0.1330467 0.1175819), wk = 0.0029412 k( 318) = ( 0.2500000 -0.1272621 0.1124697), wk = 0.0029412 k( 319) = ( 0.2386364 -0.1214774 0.1073574), wk = 0.0029412 k( 320) = ( 0.2272727 -0.1156928 0.1022452), wk = 0.0029412 k( 321) = ( 0.2159091 -0.1099082 0.0971329), wk = 0.0029412 k( 322) = ( 0.2045454 -0.1041235 0.0920206), wk = 0.0029412 k( 323) = ( 0.1931818 -0.0983389 0.0869084), wk = 0.0029412 k( 324) = ( 0.1818182 -0.0925542 0.0817961), wk = 0.0029412 k( 325) = ( 0.1704546 -0.0867696 0.0766839), wk = 0.0029412 k( 326) = ( 0.1590909 -0.0809850 0.0715716), wk = 0.0029412 k( 327) = ( 0.1477273 -0.0752003 0.0664593), wk = 0.0029412 k( 328) = ( 0.1363636 -0.0694157 0.0613471), wk = 0.0029412 k( 329) = ( 0.1250000 -0.0636310 0.0562348), wk = 0.0029412 k( 330) = ( 0.1136364 -0.0578464 0.0511226), wk = 0.0029412 k( 331) = ( 0.1022727 -0.0520618 0.0460103), wk = 0.0029412 k( 332) = ( 0.0909091 -0.0462771 0.0408981), wk = 0.0029412 k( 333) = ( 0.0795455 -0.0404925 0.0357858), wk = 0.0029412 k( 334) = ( 0.0681818 -0.0347078 0.0306735), wk = 0.0029412 k( 335) = ( 0.0568182 -0.0289232 0.0255613), wk = 0.0029412 k( 336) = ( 0.0454546 -0.0231386 0.0204490), wk = 0.0029412 k( 337) = ( 0.0340909 -0.0173539 0.0153368), wk = 0.0029412 k( 338) = ( 0.0227273 -0.0115693 0.0102245), wk = 0.0029412 k( 339) = ( 0.0113636 -0.0057846 0.0051123), wk = 0.0029412 k( 340) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 2) = ( 0.0116279 0.0116279 -0.0000000), wk = 0.0029412 k( 3) = ( 0.0232558 0.0232558 -0.0000000), wk = 0.0029412 k( 4) = ( 0.0348837 0.0348837 -0.0000000), wk = 0.0029412 k( 5) = ( 0.0465116 0.0465116 0.0000000), wk = 0.0029412 k( 6) = ( 0.0581395 0.0581395 -0.0000000), wk = 0.0029412 k( 7) = ( 0.0697674 0.0697674 -0.0000000), wk = 0.0029412 k( 8) = ( 0.0813954 0.0813953 -0.0000000), wk = 0.0029412 k( 9) = ( 0.0930233 0.0930233 0.0000000), wk = 0.0029412 k( 10) = ( 0.1046512 0.1046512 -0.0000000), wk = 0.0029412 k( 11) = ( 0.1162791 0.1162791 -0.0000000), wk = 0.0029412 k( 12) = ( 0.1279070 0.1279070 0.0000000), wk = 0.0029412 k( 13) = ( 0.1395349 0.1395349 -0.0000000), wk = 0.0029412 k( 14) = ( 0.1511628 0.1511628 -0.0000000), wk = 0.0029412 k( 15) = ( 0.1627907 0.1627907 -0.0000000), wk = 0.0029412 k( 16) = ( 0.1744186 0.1744186 0.0000000), wk = 0.0029412 k( 17) = ( 0.1860465 0.1860465 0.0000000), wk = 0.0029412 k( 18) = ( 0.1976744 0.1976744 -0.0000000), wk = 0.0029412 k( 19) = ( 0.2093023 0.2093023 -0.0000000), wk = 0.0029412 k( 20) = ( 0.2209302 0.2209302 0.0000000), wk = 0.0029412 k( 21) = ( 0.2325581 0.2325581 -0.0000000), wk = 0.0029412 k( 22) = ( 0.2441860 0.2441860 -0.0000000), wk = 0.0029412 k( 23) = ( 0.2558140 0.2558139 -0.0000000), wk = 0.0029412 k( 24) = ( 0.2674419 0.2674419 -0.0000000), wk = 0.0029412 k( 25) = ( 0.2790698 0.2790698 -0.0000000), wk = 0.0029412 k( 26) = ( 0.2906977 0.2906977 -0.0000000), wk = 0.0029412 k( 27) = ( 0.3023256 0.3023256 -0.0000000), wk = 0.0029412 k( 28) = ( 0.3139535 0.3139535 -0.0000000), wk = 0.0029412 k( 29) = ( 0.3255814 0.3255814 -0.0000000), wk = 0.0029412 k( 30) = ( 0.3372093 0.3372093 -0.0000000), wk = 0.0029412 k( 31) = ( 0.3488372 0.3488372 0.0000000), wk = 0.0029412 k( 32) = ( 0.3604651 0.3604651 -0.0000000), wk = 0.0029412 k( 33) = ( 0.3720930 0.3720930 0.0000000), wk = 0.0029412 k( 34) = ( 0.3837209 0.3837209 0.0000000), wk = 0.0029412 k( 35) = ( 0.3953488 0.3953488 -0.0000000), wk = 0.0029412 k( 36) = ( 0.4069767 0.4069767 -0.0000000), wk = 0.0029412 k( 37) = ( 0.4186047 0.4186046 -0.0000000), wk = 0.0029412 k( 38) = ( 0.4302326 0.4302326 0.0000000), wk = 0.0029412 k( 39) = ( 0.4418605 0.4418605 -0.0000000), wk = 0.0029412 k( 40) = ( 0.4534884 0.4534884 -0.0000000), wk = 0.0029412 k( 41) = ( 0.4651163 0.4651163 -0.0000000), wk = 0.0029412 k( 42) = ( 0.4767442 0.4767442 0.0000000), wk = 0.0029412 k( 43) = ( 0.4883721 0.4883721 0.0000000), wk = 0.0029412 k( 44) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029412 k( 45) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029412 k( 46) = ( 0.5005046 0.5005046 0.0278633), wk = 0.0029412 k( 47) = ( 0.5010093 0.5010093 0.0557267), wk = 0.0029412 k( 48) = ( 0.5015139 0.5015139 0.0835900), wk = 0.0029412 k( 49) = ( 0.5020186 0.5020186 0.1114533), wk = 0.0029412 k( 50) = ( 0.5025232 0.5025232 0.1393167), wk = 0.0029412 k( 51) = ( 0.5030279 0.5030279 0.1671800), wk = 0.0029412 k( 52) = ( 0.5035325 0.5035325 0.1950433), wk = 0.0029412 k( 53) = ( 0.5040372 0.5040372 0.2229067), wk = 0.0029412 k( 54) = ( 0.5045418 0.5045418 0.2507700), wk = 0.0029412 k( 55) = ( 0.5050465 0.5050464 0.2786334), wk = 0.0029412 k( 56) = ( 0.5055511 0.5055511 0.3064967), wk = 0.0029412 k( 57) = ( 0.5060557 0.5060557 0.3343600), wk = 0.0029412 k( 58) = ( 0.5065604 0.5065604 0.3622234), wk = 0.0029412 k( 59) = ( 0.5070650 0.5070650 0.3900867), wk = 0.0029412 k( 60) = ( 0.5075697 0.5075697 0.4179500), wk = 0.0029412 k( 61) = ( 0.5080743 0.5080743 0.4458134), wk = 0.0029412 k( 62) = ( 0.5080743 0.5080743 0.4458134), wk = 0.0029412 k( 63) = ( 0.5053829 0.5053829 0.4638756), wk = 0.0029412 k( 64) = ( 0.5026914 0.5026914 0.4819378), wk = 0.0029412 k( 65) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029412 k( 66) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029412 k( 67) = ( 0.5069244 0.4930756 0.5000000), wk = 0.0029412 k( 68) = ( 0.5138488 0.4861512 0.5000000), wk = 0.0029412 k( 69) = ( 0.5207732 0.4792268 0.5000000), wk = 0.0029412 k( 70) = ( 0.5276976 0.4723024 0.5000000), wk = 0.0029412 k( 71) = ( 0.5346221 0.4653779 0.5000000), wk = 0.0029412 k( 72) = ( 0.5415465 0.4584535 0.5000000), wk = 0.0029412 k( 73) = ( 0.5484709 0.4515291 0.5000000), wk = 0.0029412 k( 74) = ( 0.5553953 0.4446047 0.5000000), wk = 0.0029412 k( 75) = ( 0.5623197 0.4376803 0.5000000), wk = 0.0029412 k( 76) = ( 0.5692441 0.4307559 0.5000000), wk = 0.0029412 k( 77) = ( 0.5761685 0.4238315 0.5000000), wk = 0.0029412 k( 78) = ( 0.5830929 0.4169071 0.5000000), wk = 0.0029412 k( 79) = ( 0.5900173 0.4099827 0.5000000), wk = 0.0029412 k( 80) = ( 0.5969418 0.4030582 0.5000000), wk = 0.0029412 k( 81) = ( 0.6038662 0.3961338 0.5000000), wk = 0.0029412 k( 82) = ( 0.6107906 0.3892094 0.5000000), wk = 0.0029412 k( 83) = ( 0.6177150 0.3822850 0.5000000), wk = 0.0029412 k( 84) = ( 0.6246394 0.3753606 0.5000000), wk = 0.0029412 k( 85) = ( 0.6315638 0.3684362 0.5000000), wk = 0.0029412 k( 86) = ( 0.6384882 0.3615118 0.5000000), wk = 0.0029412 k( 87) = ( 0.6454126 0.3545874 0.5000000), wk = 0.0029412 k( 88) = ( 0.6523370 0.3476630 0.5000000), wk = 0.0029412 k( 89) = ( 0.6592615 0.3407385 0.5000000), wk = 0.0029412 k( 90) = ( 0.3407385 -0.3407385 0.5000000), wk = 0.0029412 k( 91) = ( 0.3336398 -0.3336398 0.5000000), wk = 0.0029412 k( 92) = ( 0.3265411 -0.3265411 0.5000000), wk = 0.0029412 k( 93) = ( 0.3194424 -0.3194424 0.5000000), wk = 0.0029412 k( 94) = ( 0.3123437 -0.3123437 0.5000000), wk = 0.0029412 k( 95) = ( 0.3052450 -0.3052450 0.5000000), wk = 0.0029412 k( 96) = ( 0.2981462 -0.2981462 0.5000000), wk = 0.0029412 k( 97) = ( 0.2910475 -0.2910475 0.5000000), wk = 0.0029412 k( 98) = ( 0.2839488 -0.2839488 0.5000000), wk = 0.0029412 k( 99) = ( 0.2768501 -0.2768501 0.5000000), wk = 0.0029412 k( 100) = ( 0.2697514 -0.2697514 0.5000000), wk = 0.0029412 k( 101) = ( 0.2626526 -0.2626526 0.5000000), wk = 0.0029412 k( 102) = ( 0.2555539 -0.2555539 0.5000000), wk = 0.0029412 k( 103) = ( 0.2484552 -0.2484552 0.5000000), wk = 0.0029412 k( 104) = ( 0.2413565 -0.2413565 0.5000000), wk = 0.0029412 k( 105) = ( 0.2342577 -0.2342577 0.5000000), wk = 0.0029412 k( 106) = ( 0.2271590 -0.2271590 0.5000000), wk = 0.0029412 k( 107) = ( 0.2200603 -0.2200603 0.5000000), wk = 0.0029412 k( 108) = ( 0.2129616 -0.2129616 0.5000000), wk = 0.0029412 k( 109) = ( 0.2058629 -0.2058629 0.5000000), wk = 0.0029412 k( 110) = ( 0.1987642 -0.1987641 0.5000000), wk = 0.0029412 k( 111) = ( 0.1916654 -0.1916654 0.5000000), wk = 0.0029412 k( 112) = ( 0.1845667 -0.1845667 0.5000000), wk = 0.0029412 k( 113) = ( 0.1774680 -0.1774680 0.5000000), wk = 0.0029412 k( 114) = ( 0.1703693 -0.1703693 0.5000000), wk = 0.0029412 k( 115) = ( 0.1632705 -0.1632705 0.5000000), wk = 0.0029412 k( 116) = ( 0.1561718 -0.1561718 0.5000000), wk = 0.0029412 k( 117) = ( 0.1490731 -0.1490731 0.5000000), wk = 0.0029412 k( 118) = ( 0.1419744 -0.1419744 0.5000000), wk = 0.0029412 k( 119) = ( 0.1348757 -0.1348757 0.5000000), wk = 0.0029412 k( 120) = ( 0.1277770 -0.1277770 0.5000000), wk = 0.0029412 k( 121) = ( 0.1206782 -0.1206782 0.5000000), wk = 0.0029412 k( 122) = ( 0.1135795 -0.1135795 0.5000000), wk = 0.0029412 k( 123) = ( 0.1064808 -0.1064808 0.5000000), wk = 0.0029412 k( 124) = ( 0.0993821 -0.0993821 0.5000000), wk = 0.0029412 k( 125) = ( 0.0922834 -0.0922834 0.5000000), wk = 0.0029412 k( 126) = ( 0.0851846 -0.0851846 0.5000000), wk = 0.0029412 k( 127) = ( 0.0780859 -0.0780859 0.5000000), wk = 0.0029412 k( 128) = ( 0.0709872 -0.0709872 0.5000000), wk = 0.0029412 k( 129) = ( 0.0638885 -0.0638885 0.5000000), wk = 0.0029412 k( 130) = ( 0.0567898 -0.0567898 0.5000000), wk = 0.0029412 k( 131) = ( 0.0496910 -0.0496910 0.5000000), wk = 0.0029412 k( 132) = ( 0.0425923 -0.0425923 0.5000000), wk = 0.0029412 k( 133) = ( 0.0354936 -0.0354936 0.5000000), wk = 0.0029412 k( 134) = ( 0.0283949 -0.0283949 0.5000000), wk = 0.0029412 k( 135) = ( 0.0212962 -0.0212962 0.5000000), wk = 0.0029412 k( 136) = ( 0.0141974 -0.0141974 0.5000000), wk = 0.0029412 k( 137) = ( 0.0070987 -0.0070987 0.5000000), wk = 0.0029412 k( 138) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029412 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029412 k( 140) = ( 0.0117125 0.0117125 0.5012902), wk = 0.0029412 k( 141) = ( 0.0234250 0.0234250 0.5025803), wk = 0.0029412 k( 142) = ( 0.0351375 0.0351375 0.5038705), wk = 0.0029412 k( 143) = ( 0.0468501 0.0468501 0.5051606), wk = 0.0029412 k( 144) = ( 0.0585626 0.0585626 0.5064508), wk = 0.0029412 k( 145) = ( 0.0702751 0.0702751 0.5077409), wk = 0.0029412 k( 146) = ( 0.0819876 0.0819876 0.5090311), wk = 0.0029412 k( 147) = ( 0.0937001 0.0937001 0.5103213), wk = 0.0029412 k( 148) = ( 0.1054126 0.1054126 0.5116114), wk = 0.0029412 k( 149) = ( 0.1171252 0.1171252 0.5129016), wk = 0.0029412 k( 150) = ( 0.1288377 0.1288377 0.5141917), wk = 0.0029412 k( 151) = ( 0.1405502 0.1405502 0.5154819), wk = 0.0029412 k( 152) = ( 0.1522627 0.1522627 0.5167721), wk = 0.0029412 k( 153) = ( 0.1639752 0.1639752 0.5180622), wk = 0.0029412 k( 154) = ( 0.1756877 0.1756877 0.5193524), wk = 0.0029412 k( 155) = ( 0.1874003 0.1874003 0.5206425), wk = 0.0029412 k( 156) = ( 0.1991128 0.1991128 0.5219327), wk = 0.0029412 k( 157) = ( 0.2108253 0.2108253 0.5232228), wk = 0.0029412 k( 158) = ( 0.2225378 0.2225378 0.5245130), wk = 0.0029412 k( 159) = ( 0.2342503 0.2342503 0.5258031), wk = 0.0029412 k( 160) = ( 0.2459628 0.2459628 0.5270933), wk = 0.0029412 k( 161) = ( 0.2576754 0.2576754 0.5283835), wk = 0.0029412 k( 162) = ( 0.2693879 0.2693879 0.5296736), wk = 0.0029412 k( 163) = ( 0.2811004 0.2811004 0.5309638), wk = 0.0029412 k( 164) = ( 0.2928129 0.2928129 0.5322539), wk = 0.0029412 k( 165) = ( 0.3045254 0.3045254 0.5335441), wk = 0.0029412 k( 166) = ( 0.3162379 0.3162379 0.5348343), wk = 0.0029412 k( 167) = ( 0.3279505 0.3279505 0.5361244), wk = 0.0029412 k( 168) = ( 0.3396630 0.3396630 0.5374146), wk = 0.0029412 k( 169) = ( 0.3513755 0.3513755 0.5387047), wk = 0.0029412 k( 170) = ( 0.3630880 0.3630880 0.5399949), wk = 0.0029412 k( 171) = ( 0.3748005 0.3748005 0.5412850), wk = 0.0029412 k( 172) = ( 0.3865130 0.3865130 0.5425752), wk = 0.0029412 k( 173) = ( 0.3982255 0.3982255 0.5438654), wk = 0.0029412 k( 174) = ( 0.4099381 0.4099381 0.5451555), wk = 0.0029412 k( 175) = ( 0.4216506 0.4216506 0.5464457), wk = 0.0029412 k( 176) = ( 0.4333631 0.4333631 0.5477358), wk = 0.0029412 k( 177) = ( 0.4450756 0.4450756 0.5490260), wk = 0.0029412 k( 178) = ( 0.4567881 0.4567881 0.5503162), wk = 0.0029412 k( 179) = ( 0.4685006 0.4685006 0.5516063), wk = 0.0029412 k( 180) = ( 0.4802132 0.4802132 0.5528965), wk = 0.0029412 k( 181) = ( 0.4919257 0.4919257 0.5541866), wk = 0.0029412 k( 182) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029412 k( 183) = ( 0.5070841 0.4929159 -0.0000000), wk = 0.0029412 k( 184) = ( 0.5141683 0.4858317 0.0000000), wk = 0.0029412 k( 185) = ( 0.5212524 0.4787476 -0.0000000), wk = 0.0029412 k( 186) = ( 0.5283366 0.4716634 -0.0000000), wk = 0.0029412 k( 187) = ( 0.5354207 0.4645793 -0.0000000), wk = 0.0029412 k( 188) = ( 0.5425049 0.4574951 -0.0000000), wk = 0.0029412 k( 189) = ( 0.5495890 0.4504110 -0.0000000), wk = 0.0029412 k( 190) = ( 0.5566731 0.4433269 -0.0000000), wk = 0.0029412 k( 191) = ( 0.5637573 0.4362427 -0.0000000), wk = 0.0029412 k( 192) = ( 0.5708414 0.4291586 -0.0000000), wk = 0.0029412 k( 193) = ( 0.5779256 0.4220744 -0.0000000), wk = 0.0029412 k( 194) = ( 0.5850097 0.4149903 -0.0000000), wk = 0.0029412 k( 195) = ( 0.5920938 0.4079062 -0.0000000), wk = 0.0029412 k( 196) = ( 0.5991780 0.4008220 -0.0000000), wk = 0.0029412 k( 197) = ( 0.6062621 0.3937379 -0.0000000), wk = 0.0029412 k( 198) = ( 0.6133463 0.3866537 -0.0000000), wk = 0.0029412 k( 199) = ( 0.6204304 0.3795696 -0.0000000), wk = 0.0029412 k( 200) = ( 0.6275146 0.3724854 -0.0000000), wk = 0.0029412 k( 201) = ( 0.6345987 0.3654013 -0.0000000), wk = 0.0029412 k( 202) = ( 0.6416828 0.3583172 -0.0000000), wk = 0.0029412 k( 203) = ( 0.6487670 0.3512330 -0.0000000), wk = 0.0029412 k( 204) = ( 0.6558511 0.3441489 -0.0000000), wk = 0.0029412 k( 205) = ( 0.3441489 -0.3441489 0.0000000), wk = 0.0029412 k( 206) = ( 0.3369791 -0.3369791 0.0000000), wk = 0.0029412 k( 207) = ( 0.3298094 -0.3298094 0.0000000), wk = 0.0029412 k( 208) = ( 0.3226396 -0.3226396 0.0000000), wk = 0.0029412 k( 209) = ( 0.3154698 -0.3154698 0.0000000), wk = 0.0029412 k( 210) = ( 0.3083000 -0.3083000 0.0000000), wk = 0.0029412 k( 211) = ( 0.3011303 -0.3011303 0.0000000), wk = 0.0029412 k( 212) = ( 0.2939605 -0.2939605 0.0000000), wk = 0.0029412 k( 213) = ( 0.2867907 -0.2867907 0.0000000), wk = 0.0029412 k( 214) = ( 0.2796210 -0.2796210 0.0000000), wk = 0.0029412 k( 215) = ( 0.2724512 -0.2724512 -0.0000000), wk = 0.0029412 k( 216) = ( 0.2652814 -0.2652814 0.0000000), wk = 0.0029412 k( 217) = ( 0.2581117 -0.2581117 0.0000000), wk = 0.0029412 k( 218) = ( 0.2509419 -0.2509419 0.0000000), wk = 0.0029412 k( 219) = ( 0.2437721 -0.2437721 0.0000000), wk = 0.0029412 k( 220) = ( 0.2366024 -0.2366024 0.0000000), wk = 0.0029412 k( 221) = ( 0.2294326 -0.2294326 0.0000000), wk = 0.0029412 k( 222) = ( 0.2222628 -0.2222628 0.0000000), wk = 0.0029412 k( 223) = ( 0.2150931 -0.2150931 -0.0000000), wk = 0.0029412 k( 224) = ( 0.2079233 -0.2079233 0.0000000), wk = 0.0029412 k( 225) = ( 0.2007535 -0.2007535 0.0000000), wk = 0.0029412 k( 226) = ( 0.1935837 -0.1935837 0.0000000), wk = 0.0029412 k( 227) = ( 0.1864140 -0.1864140 0.0000000), wk = 0.0029412 k( 228) = ( 0.1792442 -0.1792442 0.0000000), wk = 0.0029412 k( 229) = ( 0.1720744 -0.1720744 0.0000000), wk = 0.0029412 k( 230) = ( 0.1649047 -0.1649047 0.0000000), wk = 0.0029412 k( 231) = ( 0.1577349 -0.1577349 0.0000000), wk = 0.0029412 k( 232) = ( 0.1505651 -0.1505651 0.0000000), wk = 0.0029412 k( 233) = ( 0.1433954 -0.1433954 0.0000000), wk = 0.0029412 k( 234) = ( 0.1362256 -0.1362256 -0.0000000), wk = 0.0029412 k( 235) = ( 0.1290558 -0.1290558 0.0000000), wk = 0.0029412 k( 236) = ( 0.1218861 -0.1218861 0.0000000), wk = 0.0029412 k( 237) = ( 0.1147163 -0.1147163 0.0000000), wk = 0.0029412 k( 238) = ( 0.1075465 -0.1075465 -0.0000000), wk = 0.0029412 k( 239) = ( 0.1003768 -0.1003768 0.0000000), wk = 0.0029412 k( 240) = ( 0.0932070 -0.0932070 0.0000000), wk = 0.0029412 k( 241) = ( 0.0860372 -0.0860372 0.0000000), wk = 0.0029412 k( 242) = ( 0.0788675 -0.0788675 0.0000000), wk = 0.0029412 k( 243) = ( 0.0716977 -0.0716977 -0.0000000), wk = 0.0029412 k( 244) = ( 0.0645279 -0.0645279 0.0000000), wk = 0.0029412 k( 245) = ( 0.0573581 -0.0573581 0.0000000), wk = 0.0029412 k( 246) = ( 0.0501884 -0.0501884 0.0000000), wk = 0.0029412 k( 247) = ( 0.0430186 -0.0430186 0.0000000), wk = 0.0029412 k( 248) = ( 0.0358488 -0.0358488 0.0000000), wk = 0.0029412 k( 249) = ( 0.0286791 -0.0286791 0.0000000), wk = 0.0029412 k( 250) = ( 0.0215093 -0.0215093 0.0000000), wk = 0.0029412 k( 251) = ( 0.0143395 -0.0143395 -0.0000000), wk = 0.0029412 k( 252) = ( 0.0071698 -0.0071698 -0.0000000), wk = 0.0029412 k( 253) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 254) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 255) = ( 0.0121951 -0.0000000 -0.0000000), wk = 0.0029412 k( 256) = ( 0.0243902 -0.0000000 -0.0000000), wk = 0.0029412 k( 257) = ( 0.0365854 -0.0000000 0.0000000), wk = 0.0029412 k( 258) = ( 0.0487805 -0.0000000 -0.0000000), wk = 0.0029412 k( 259) = ( 0.0609756 -0.0000000 -0.0000000), wk = 0.0029412 k( 260) = ( 0.0731707 -0.0000000 -0.0000000), wk = 0.0029412 k( 261) = ( 0.0853658 -0.0000000 0.0000000), wk = 0.0029412 k( 262) = ( 0.0975610 -0.0000000 -0.0000000), wk = 0.0029412 k( 263) = ( 0.1097561 -0.0000000 0.0000000), wk = 0.0029412 k( 264) = ( 0.1219512 -0.0000000 -0.0000000), wk = 0.0029412 k( 265) = ( 0.1341463 -0.0000000 -0.0000000), wk = 0.0029412 k( 266) = ( 0.1463415 -0.0000000 -0.0000000), wk = 0.0029412 k( 267) = ( 0.1585366 0.0000000 0.0000000), wk = 0.0029412 k( 268) = ( 0.1707317 -0.0000000 0.0000000), wk = 0.0029412 k( 269) = ( 0.1829268 -0.0000000 0.0000000), wk = 0.0029412 k( 270) = ( 0.1951219 0.0000000 0.0000000), wk = 0.0029412 k( 271) = ( 0.2073171 -0.0000000 0.0000000), wk = 0.0029412 k( 272) = ( 0.2195122 -0.0000000 0.0000000), wk = 0.0029412 k( 273) = ( 0.2317073 -0.0000000 -0.0000000), wk = 0.0029412 k( 274) = ( 0.2439024 -0.0000000 -0.0000000), wk = 0.0029412 k( 275) = ( 0.2560976 -0.0000000 -0.0000000), wk = 0.0029412 k( 276) = ( 0.2682927 -0.0000000 -0.0000000), wk = 0.0029412 k( 277) = ( 0.2804878 0.0000000 -0.0000000), wk = 0.0029412 k( 278) = ( 0.2926829 -0.0000000 0.0000000), wk = 0.0029412 k( 279) = ( 0.3048781 -0.0000000 0.0000000), wk = 0.0029412 k( 280) = ( 0.3170732 -0.0000000 0.0000000), wk = 0.0029412 k( 281) = ( 0.3292683 -0.0000000 0.0000000), wk = 0.0029412 k( 282) = ( 0.3414634 0.0000000 -0.0000000), wk = 0.0029412 k( 283) = ( 0.3536585 -0.0000000 0.0000000), wk = 0.0029412 k( 284) = ( 0.3658537 -0.0000000 0.0000000), wk = 0.0029412 k( 285) = ( 0.3780488 -0.0000000 0.0000000), wk = 0.0029412 k( 286) = ( 0.3902439 0.0000000 0.0000000), wk = 0.0029412 k( 287) = ( 0.4024390 0.0000000 0.0000000), wk = 0.0029412 k( 288) = ( 0.4146341 -0.0000000 -0.0000000), wk = 0.0029412 k( 289) = ( 0.4268293 -0.0000000 -0.0000000), wk = 0.0029412 k( 290) = ( 0.4390244 -0.0000000 0.0000000), wk = 0.0029412 k( 291) = ( 0.4512195 0.0000000 0.0000000), wk = 0.0029412 k( 292) = ( 0.4634146 -0.0000000 0.0000000), wk = 0.0029412 k( 293) = ( 0.4756098 -0.0000000 -0.0000000), wk = 0.0029412 k( 294) = ( 0.4878049 -0.0000000 -0.0000000), wk = 0.0029412 k( 295) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029412 k( 296) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029412 k( 297) = ( 0.4886364 -0.0000000 0.4886364), wk = 0.0029412 k( 298) = ( 0.4772727 -0.0000000 0.4772727), wk = 0.0029412 k( 299) = ( 0.4659091 -0.0000000 0.4659091), wk = 0.0029412 k( 300) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0029412 k( 301) = ( 0.4431818 -0.0000000 0.4431818), wk = 0.0029412 k( 302) = ( 0.4318182 -0.0000000 0.4318182), wk = 0.0029412 k( 303) = ( 0.4204545 0.0000000 0.4204545), wk = 0.0029412 k( 304) = ( 0.4090909 0.0000000 0.4090909), wk = 0.0029412 k( 305) = ( 0.3977273 -0.0000000 0.3977273), wk = 0.0029412 k( 306) = ( 0.3863636 -0.0000000 0.3863636), wk = 0.0029412 k( 307) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0029412 k( 308) = ( 0.3636364 0.0000000 0.3636364), wk = 0.0029412 k( 309) = ( 0.3522727 -0.0000000 0.3522727), wk = 0.0029412 k( 310) = ( 0.3409091 -0.0000000 0.3409091), wk = 0.0029412 k( 311) = ( 0.3295455 -0.0000000 0.3295454), wk = 0.0029412 k( 312) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0029412 k( 313) = ( 0.3068182 -0.0000000 0.3068182), wk = 0.0029412 k( 314) = ( 0.2954545 0.0000000 0.2954545), wk = 0.0029412 k( 315) = ( 0.2840909 0.0000000 0.2840909), wk = 0.0029412 k( 316) = ( 0.2727273 -0.0000000 0.2727273), wk = 0.0029412 k( 317) = ( 0.2613636 -0.0000000 0.2613636), wk = 0.0029412 k( 318) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029412 k( 319) = ( 0.2386364 -0.0000000 0.2386364), wk = 0.0029412 k( 320) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0029412 k( 321) = ( 0.2159091 -0.0000000 0.2159091), wk = 0.0029412 k( 322) = ( 0.2045454 0.0000000 0.2045454), wk = 0.0029412 k( 323) = ( 0.1931818 -0.0000000 0.1931818), wk = 0.0029412 k( 324) = ( 0.1818182 0.0000000 0.1818182), wk = 0.0029412 k( 325) = ( 0.1704546 -0.0000000 0.1704546), wk = 0.0029412 k( 326) = ( 0.1590909 -0.0000000 0.1590909), wk = 0.0029412 k( 327) = ( 0.1477273 -0.0000000 0.1477273), wk = 0.0029412 k( 328) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0029412 k( 329) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0029412 k( 330) = ( 0.1136364 0.0000000 0.1136364), wk = 0.0029412 k( 331) = ( 0.1022727 -0.0000000 0.1022727), wk = 0.0029412 k( 332) = ( 0.0909091 0.0000000 0.0909091), wk = 0.0029412 k( 333) = ( 0.0795455 0.0000000 0.0795455), wk = 0.0029412 k( 334) = ( 0.0681818 -0.0000000 0.0681818), wk = 0.0029412 k( 335) = ( 0.0568182 0.0000000 0.0568182), wk = 0.0029412 k( 336) = ( 0.0454546 0.0000000 0.0454546), wk = 0.0029412 k( 337) = ( 0.0340909 -0.0000000 0.0340909), wk = 0.0029412 k( 338) = ( 0.0227273 -0.0000000 0.0227273), wk = 0.0029412 k( 339) = ( 0.0113636 -0.0000000 0.0113636), wk = 0.0029412 k( 340) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 Dense grid: 101629 G-vectors FFT dimensions: ( 48, 48, 100) Smooth grid: 40035 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 154, 42) NL pseudopotentials 0.15 Mb ( 77, 124) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1408) G-vector shells 0.01 Mb ( 1319) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 154, 168) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.16 Mb ( 124, 2, 42) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./KC2IN2.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.5 secs Computing kpt #: 2 total cpu time spent up to now is 5.5 secs Computing kpt #: 3 total cpu time spent up to now is 6.8 secs Computing kpt #: 4 total cpu time spent up to now is 7.8 secs Computing kpt #: 5 total cpu time spent up to now is 8.6 secs Computing kpt #: 6 total cpu time spent up to now is 9.3 secs Computing kpt #: 7 total cpu time spent up to now is 10.1 secs Computing kpt #: 8 total cpu time spent up to now is 11.0 secs Computing kpt #: 9 total cpu time spent up to now is 12.0 secs Computing kpt #: 10 total cpu time spent up to now is 12.8 secs Computing kpt #: 11 total cpu time spent up to now is 13.7 secs Computing kpt #: 12 total cpu time spent up to now is 14.7 secs Computing kpt #: 13 total cpu time spent up to now is 15.8 secs Computing kpt #: 14 total cpu time spent up to now is 16.7 secs Computing kpt #: 15 total cpu time spent up to now is 17.7 secs Computing kpt #: 16 total cpu time spent up to now is 18.7 secs Computing kpt #: 17 total cpu time spent up to now is 19.7 secs Computing kpt #: 18 total cpu time spent up to now is 20.7 secs Computing kpt #: 19 total cpu time spent up to now is 21.6 secs Computing kpt #: 20 total cpu time spent up to now is 22.7 secs Computing kpt #: 21 total cpu time spent up to now is 23.5 secs Computing kpt #: 22 total cpu time spent up to now is 24.5 secs Computing kpt #: 23 total cpu time spent up to now is 25.6 secs Computing kpt #: 24 total cpu time spent up to now is 26.5 secs Computing kpt #: 25 total cpu time spent up to now is 27.5 secs Computing kpt #: 26 total cpu time spent up to now is 28.4 secs Computing kpt #: 27 total cpu time spent up to now is 29.5 secs Computing kpt #: 28 total cpu time spent up to now is 30.5 secs Computing kpt #: 29 total cpu time spent up to now is 31.5 secs Computing kpt #: 30 total cpu time spent up to now is 32.7 secs Computing kpt #: 31 total cpu time spent up to now is 33.8 secs Computing kpt #: 32 total cpu time spent up to now is 34.8 secs Computing kpt #: 33 total cpu time spent up to now is 35.8 secs Computing kpt #: 34 total cpu time spent up to now is 37.0 secs Computing kpt #: 35 total cpu time spent up to now is 38.4 secs Computing kpt #: 36 total cpu time spent up to now is 39.4 secs Computing kpt #: 37 total cpu time spent up to now is 40.5 secs Computing kpt #: 38 total cpu time spent up to now is 41.6 secs Computing kpt #: 39 total cpu time spent up to now is 42.6 secs Computing kpt #: 40 total cpu time spent up to now is 43.8 secs Computing kpt #: 41 total cpu time spent up to now is 44.8 secs Computing kpt #: 42 total cpu time spent up to now is 45.9 secs Computing kpt #: 43 total cpu time spent up to now is 47.1 secs Computing kpt #: 44 total cpu time spent up to now is 48.3 secs Computing kpt #: 45 total cpu time spent up to now is 49.5 secs Computing kpt #: 46 total cpu time spent up to now is 50.7 secs Computing kpt #: 47 total cpu time spent up to now is 52.0 secs Computing kpt #: 48 total cpu time spent up to now is 52.9 secs Computing kpt #: 49 total cpu time spent up to now is 54.1 secs Computing kpt #: 50 total cpu time spent up to now is 55.1 secs Computing kpt #: 51 total cpu time spent up to now is 56.1 secs Computing kpt #: 52 total cpu time spent up to now is 57.2 secs Computing kpt #: 53 total cpu time spent up to now is 58.2 secs Computing kpt #: 54 total cpu time spent up to now is 59.2 secs Computing kpt #: 55 total cpu time spent up to now is 60.1 secs Computing kpt #: 56 total cpu time spent up to now is 61.0 secs Computing kpt #: 57 total cpu time spent up to now is 61.9 secs Computing kpt #: 58 total cpu time spent up to now is 62.7 secs Computing kpt #: 59 total cpu time spent up to now is 63.5 secs Computing kpt #: 60 total cpu time spent up to now is 64.3 secs Computing kpt #: 61 total cpu time spent up to now is 65.1 secs Computing kpt #: 62 total cpu time spent up to now is 65.9 secs Computing kpt #: 63 total cpu time spent up to now is 66.7 secs Computing kpt #: 64 total cpu time spent up to now is 67.5 secs Computing kpt #: 65 total cpu time spent up to now is 68.4 secs Computing kpt #: 66 total cpu time spent up to now is 69.2 secs Computing kpt #: 67 total cpu time spent up to now is 70.1 secs Computing kpt #: 68 total cpu time spent up to now is 71.1 secs Computing kpt #: 69 total cpu time spent up to now is 72.5 secs Computing kpt #: 70 total cpu time spent up to now is 73.4 secs Computing kpt #: 71 total cpu time spent up to now is 74.3 secs Computing kpt #: 72 total cpu time spent up to now is 75.2 secs Computing kpt #: 73 total cpu time spent up to now is 76.2 secs Computing kpt #: 74 total cpu time spent up to now is 77.0 secs Computing kpt #: 75 total cpu time spent up to now is 77.8 secs Computing kpt #: 76 total cpu time spent up to now is 78.7 secs Computing kpt #: 77 total cpu time spent up to now is 79.5 secs Computing kpt #: 78 total cpu time spent up to now is 80.3 secs Computing kpt #: 79 total cpu time spent up to now is 81.1 secs Computing kpt #: 80 total cpu time spent up to now is 82.0 secs Computing kpt #: 81 total cpu time spent up to now is 82.9 secs Computing kpt #: 82 total cpu time spent up to now is 83.8 secs Computing kpt #: 83 total cpu time spent up to now is 84.7 secs Computing kpt #: 84 total cpu time spent up to now is 85.6 secs Computing kpt #: 85 total cpu time spent up to now is 86.5 secs Computing kpt #: 86 total cpu time spent up to now is 87.3 secs Computing kpt #: 87 total cpu time spent up to now is 88.3 secs Computing kpt #: 88 total cpu time spent up to now is 89.4 secs Computing kpt #: 89 total cpu time spent up to now is 90.4 secs Computing kpt #: 90 total cpu time spent up to now is 91.4 secs Computing kpt #: 91 total cpu time spent up to now is 92.4 secs Computing kpt #: 92 total cpu time spent up to now is 93.4 secs Computing kpt #: 93 total cpu time spent up to now is 94.3 secs Computing kpt #: 94 total cpu time spent up to now is 95.3 secs Computing kpt #: 95 total cpu time spent up to now is 96.3 secs Computing kpt #: 96 total cpu time spent up to now is 97.3 secs Computing kpt #: 97 total cpu time spent up to now is 98.1 secs Computing kpt #: 98 total cpu time spent up to now is 99.1 secs Computing kpt #: 99 total cpu time spent up to now is 100.0 secs Computing kpt #: 100 total cpu time spent up to now is 101.1 secs Computing kpt #: 101 total cpu time spent up to now is 102.0 secs Computing kpt #: 102 total cpu time spent up to now is 103.2 secs Computing kpt #: 103 total cpu time spent up to now is 104.4 secs Computing kpt #: 104 total cpu time spent up to now is 105.3 secs Computing kpt #: 105 total cpu time spent up to now is 106.5 secs Computing kpt #: 106 total cpu time spent up to now is 107.3 secs Computing kpt #: 107 total cpu time spent up to now is 108.3 secs Computing kpt #: 108 total cpu time spent up to now is 109.1 secs Computing kpt #: 109 total cpu time spent up to now is 110.0 secs Computing kpt #: 110 total cpu time spent up to now is 111.5 secs Computing kpt #: 111 total cpu time spent up to now is 112.4 secs Computing kpt #: 112 total cpu time spent up to now is 113.4 secs Computing kpt #: 113 total cpu time spent up to now is 114.3 secs Computing kpt #: 114 total cpu time spent up to now is 115.3 secs Computing kpt #: 115 total cpu time spent up to now is 116.3 secs Computing kpt #: 116 total cpu time spent up to now is 117.3 secs Computing kpt #: 117 total cpu time spent up to now is 118.4 secs Computing kpt #: 118 total cpu time spent up to now is 119.3 secs Computing kpt #: 119 total cpu time spent up to now is 120.3 secs Computing kpt #: 120 total cpu time spent up to now is 121.4 secs Computing kpt #: 121 total cpu time spent up to now is 122.3 secs Computing kpt #: 122 total cpu time spent up to now is 123.3 secs Computing kpt #: 123 total cpu time spent up to now is 124.3 secs Computing kpt #: 124 total cpu time spent up to now is 125.4 secs Computing kpt #: 125 total cpu time spent up to now is 126.5 secs Computing kpt #: 126 total cpu time spent up to now is 127.3 secs Computing kpt #: 127 total cpu time spent up to now is 128.3 secs Computing kpt #: 128 total cpu time spent up to now is 129.2 secs Computing kpt #: 129 total cpu time spent up to now is 130.1 secs Computing kpt #: 130 total cpu time spent up to now is 130.9 secs Computing kpt #: 131 total cpu time spent up to now is 131.8 secs Computing kpt #: 132 total cpu time spent up to now is 132.8 secs Computing kpt #: 133 total cpu time spent up to now is 133.7 secs Computing kpt #: 134 total cpu time spent up to now is 134.7 secs Computing kpt #: 135 total cpu time spent up to now is 135.8 secs Computing kpt #: 136 total cpu time spent up to now is 136.8 secs Computing kpt #: 137 total cpu time spent up to now is 137.9 secs Computing kpt #: 138 total cpu time spent up to now is 138.8 secs Computing kpt #: 139 total cpu time spent up to now is 139.7 secs Computing kpt #: 140 total cpu time spent up to now is 140.7 secs Computing kpt #: 141 total cpu time spent up to now is 142.7 secs Computing kpt #: 142 total cpu time spent up to now is 143.8 secs Computing kpt #: 143 total cpu time spent up to now is 144.8 secs Computing kpt #: 144 total cpu time spent up to now is 147.3 secs Computing kpt #: 145 total cpu time spent up to now is 148.3 secs Computing kpt #: 146 total cpu time spent up to now is 149.2 secs Computing kpt #: 147 total cpu time spent up to now is 150.2 secs Computing kpt #: 148 total cpu time spent up to now is 151.1 secs Computing kpt #: 149 total cpu time spent up to now is 152.0 secs Computing kpt #: 150 total cpu time spent up to now is 153.0 secs Computing kpt #: 151 total cpu time spent up to now is 153.9 secs Computing kpt #: 152 total cpu time spent up to now is 155.0 secs Computing kpt #: 153 total cpu time spent up to now is 155.9 secs Computing kpt #: 154 total cpu time spent up to now is 156.8 secs Computing kpt #: 155 total cpu time spent up to now is 157.7 secs Computing kpt #: 156 total cpu time spent up to now is 158.6 secs Computing kpt #: 157 total cpu time spent up to now is 159.4 secs Computing kpt #: 158 total cpu time spent up to now is 160.3 secs Computing kpt #: 159 total cpu time spent up to now is 161.2 secs Computing kpt #: 160 total cpu time spent up to now is 162.0 secs Computing kpt #: 161 total cpu time spent up to now is 162.8 secs Computing kpt #: 162 total cpu time spent up to now is 163.7 secs Computing kpt #: 163 total cpu time spent up to now is 164.5 secs Computing kpt #: 164 total cpu time spent up to now is 165.4 secs Computing kpt #: 165 total cpu time spent up to now is 166.2 secs Computing kpt #: 166 total cpu time spent up to now is 167.1 secs Computing kpt #: 167 total cpu time spent up to now is 168.0 secs Computing kpt #: 168 total cpu time spent up to now is 168.9 secs Computing kpt #: 169 total cpu time spent up to now is 169.7 secs Computing kpt #: 170 total cpu time spent up to now is 170.6 secs Computing kpt #: 171 total cpu time spent up to now is 171.3 secs Computing kpt #: 172 total cpu time spent up to now is 172.1 secs Computing kpt #: 173 total cpu time spent up to now is 172.9 secs Computing kpt #: 174 total cpu time spent up to now is 173.7 secs Computing kpt #: 175 total cpu time spent up to now is 174.5 secs Computing kpt #: 176 total cpu time spent up to now is 175.3 secs Computing kpt #: 177 total cpu time spent up to now is 176.2 secs Computing kpt #: 178 total cpu time spent up to now is 177.0 secs Computing kpt #: 179 total cpu time spent up to now is 177.9 secs Computing kpt #: 180 total cpu time spent up to now is 178.6 secs Computing kpt #: 181 total cpu time spent up to now is 179.3 secs Computing kpt #: 182 total cpu time spent up to now is 180.5 secs Computing kpt #: 183 total cpu time spent up to now is 182.0 secs Computing kpt #: 184 total cpu time spent up to now is 183.0 secs Computing kpt #: 185 total cpu time spent up to now is 184.0 secs Computing kpt #: 186 total cpu time spent up to now is 184.9 secs Computing kpt #: 187 total cpu time spent up to now is 185.9 secs Computing kpt #: 188 total cpu time spent up to now is 186.9 secs Computing kpt #: 189 total cpu time spent up to now is 187.7 secs Computing kpt #: 190 total cpu time spent up to now is 188.6 secs Computing kpt #: 191 total cpu time spent up to now is 189.6 secs Computing kpt #: 192 total cpu time spent up to now is 190.6 secs Computing kpt #: 193 total cpu time spent up to now is 191.5 secs Computing kpt #: 194 total cpu time spent up to now is 192.4 secs Computing kpt #: 195 total cpu time spent up to now is 193.4 secs Computing kpt #: 196 total cpu time spent up to now is 194.2 secs Computing kpt #: 197 total cpu time spent up to now is 195.1 secs Computing kpt #: 198 total cpu time spent up to now is 196.0 secs Computing kpt #: 199 total cpu time spent up to now is 196.9 secs Computing kpt #: 200 total cpu time spent up to now is 197.9 secs Computing kpt #: 201 total cpu time spent up to now is 198.7 secs Computing kpt #: 202 total cpu time spent up to now is 199.7 secs Computing kpt #: 203 total cpu time spent up to now is 200.5 secs Computing kpt #: 204 total cpu time spent up to now is 201.3 secs Computing kpt #: 205 total cpu time spent up to now is 202.1 secs Computing kpt #: 206 total cpu time spent up to now is 202.9 secs Computing kpt #: 207 total cpu time spent up to now is 203.9 secs Computing kpt #: 208 total cpu time spent up to now is 204.8 secs Computing kpt #: 209 total cpu time spent up to now is 205.7 secs Computing kpt #: 210 total cpu time spent up to now is 206.5 secs Computing kpt #: 211 total cpu time spent up to now is 207.3 secs Computing kpt #: 212 total cpu time spent up to now is 208.4 secs Computing kpt #: 213 total cpu time spent up to now is 209.3 secs Computing kpt #: 214 total cpu time spent up to now is 210.2 secs Computing kpt #: 215 total cpu time spent up to now is 211.2 secs Computing kpt #: 216 total cpu time spent up to now is 212.1 secs Computing kpt #: 217 total cpu time spent up to now is 212.9 secs Computing kpt #: 218 total cpu time spent up to now is 213.8 secs Computing kpt #: 219 total cpu time spent up to now is 214.6 secs Computing kpt #: 220 total cpu time spent up to now is 215.4 secs Computing kpt #: 221 total cpu time spent up to now is 216.4 secs Computing kpt #: 222 total cpu time spent up to now is 217.3 secs Computing kpt #: 223 total cpu time spent up to now is 218.2 secs Computing kpt #: 224 total cpu time spent up to now is 219.1 secs Computing kpt #: 225 total cpu time spent up to now is 220.0 secs Computing kpt #: 226 total cpu time spent up to now is 220.8 secs Computing kpt #: 227 total cpu time spent up to now is 221.6 secs Computing kpt #: 228 total cpu time spent up to now is 222.4 secs Computing kpt #: 229 total cpu time spent up to now is 223.3 secs Computing kpt #: 230 total cpu time spent up to now is 224.2 secs Computing kpt #: 231 total cpu time spent up to now is 225.0 secs Computing kpt #: 232 total cpu time spent up to now is 225.9 secs Computing kpt #: 233 total cpu time spent up to now is 226.8 secs Computing kpt #: 234 total cpu time spent up to now is 227.8 secs Computing kpt #: 235 total cpu time spent up to now is 228.8 secs Computing kpt #: 236 total cpu time spent up to now is 229.8 secs Computing kpt #: 237 total cpu time spent up to now is 230.6 secs Computing kpt #: 238 total cpu time spent up to now is 231.4 secs Computing kpt #: 239 total cpu time spent up to now is 232.2 secs Computing kpt #: 240 total cpu time spent up to now is 233.1 secs Computing kpt #: 241 total cpu time spent up to now is 233.8 secs Computing kpt #: 242 total cpu time spent up to now is 234.6 secs Computing kpt #: 243 total cpu time spent up to now is 235.4 secs Computing kpt #: 244 total cpu time spent up to now is 236.2 secs Computing kpt #: 245 total cpu time spent up to now is 236.9 secs Computing kpt #: 246 total cpu time spent up to now is 237.6 secs Computing kpt #: 247 total cpu time spent up to now is 238.5 secs Computing kpt #: 248 total cpu time spent up to now is 239.2 secs Computing kpt #: 249 total cpu time spent up to now is 239.9 secs Computing kpt #: 250 total cpu time spent up to now is 240.6 secs Computing kpt #: 251 total cpu time spent up to now is 241.3 secs Computing kpt #: 252 total cpu time spent up to now is 242.1 secs Computing kpt #: 253 total cpu time spent up to now is 242.7 secs Computing kpt #: 254 total cpu time spent up to now is 243.5 secs Computing kpt #: 255 total cpu time spent up to now is 244.3 secs Computing kpt #: 256 total cpu time spent up to now is 244.9 secs Computing kpt #: 257 total cpu time spent up to now is 245.7 secs Computing kpt #: 258 total cpu time spent up to now is 247.7 secs Computing kpt #: 259 total cpu time spent up to now is 248.5 secs Computing kpt #: 260 total cpu time spent up to now is 249.2 secs Computing kpt #: 261 total cpu time spent up to now is 249.9 secs Computing kpt #: 262 total cpu time spent up to now is 251.4 secs Computing kpt #: 263 total cpu time spent up to now is 252.1 secs Computing kpt #: 264 total cpu time spent up to now is 253.0 secs Computing kpt #: 265 total cpu time spent up to now is 253.9 secs Computing kpt #: 266 total cpu time spent up to now is 254.7 secs Computing kpt #: 267 total cpu time spent up to now is 255.6 secs Computing kpt #: 268 total cpu time spent up to now is 256.5 secs Computing kpt #: 269 total cpu time spent up to now is 257.3 secs Computing kpt #: 270 total cpu time spent up to now is 258.0 secs Computing kpt #: 271 total cpu time spent up to now is 259.0 secs Computing kpt #: 272 total cpu time spent up to now is 259.8 secs Computing kpt #: 273 total cpu time spent up to now is 260.7 secs Computing kpt #: 274 total cpu time spent up to now is 261.5 secs Computing kpt #: 275 total cpu time spent up to now is 262.3 secs Computing kpt #: 276 total cpu time spent up to now is 263.0 secs Computing kpt #: 277 total cpu time spent up to now is 263.9 secs Computing kpt #: 278 total cpu time spent up to now is 264.6 secs Computing kpt #: 279 total cpu time spent up to now is 265.3 secs Computing kpt #: 280 total cpu time spent up to now is 266.0 secs Computing kpt #: 281 total cpu time spent up to now is 266.8 secs Computing kpt #: 282 total cpu time spent up to now is 267.5 secs Computing kpt #: 283 total cpu time spent up to now is 268.1 secs Computing kpt #: 284 total cpu time spent up to now is 268.9 secs Computing kpt #: 285 total cpu time spent up to now is 269.7 secs Computing kpt #: 286 total cpu time spent up to now is 270.6 secs Computing kpt #: 287 total cpu time spent up to now is 271.3 secs Computing kpt #: 288 total cpu time spent up to now is 272.0 secs Computing kpt #: 289 total cpu time spent up to now is 272.6 secs Computing kpt #: 290 total cpu time spent up to now is 273.3 secs Computing kpt #: 291 total cpu time spent up to now is 273.9 secs Computing kpt #: 292 total cpu time spent up to now is 274.6 secs Computing kpt #: 293 total cpu time spent up to now is 275.3 secs Computing kpt #: 294 total cpu time spent up to now is 276.0 secs Computing kpt #: 295 total cpu time spent up to now is 276.7 secs Computing kpt #: 296 total cpu time spent up to now is 277.6 secs Computing kpt #: 297 total cpu time spent up to now is 278.3 secs Computing kpt #: 298 total cpu time spent up to now is 279.0 secs Computing kpt #: 299 total cpu time spent up to now is 279.7 secs Computing kpt #: 300 total cpu time spent up to now is 280.4 secs Computing kpt #: 301 total cpu time spent up to now is 281.2 secs Computing kpt #: 302 total cpu time spent up to now is 282.3 secs Computing kpt #: 303 total cpu time spent up to now is 283.2 secs Computing kpt #: 304 total cpu time spent up to now is 283.9 secs Computing kpt #: 305 total cpu time spent up to now is 284.6 secs Computing kpt #: 306 total cpu time spent up to now is 285.4 secs Computing kpt #: 307 total cpu time spent up to now is 286.4 secs Computing kpt #: 308 total cpu time spent up to now is 287.1 secs Computing kpt #: 309 total cpu time spent up to now is 287.7 secs Computing kpt #: 310 total cpu time spent up to now is 288.5 secs Computing kpt #: 311 total cpu time spent up to now is 289.2 secs Computing kpt #: 312 total cpu time spent up to now is 290.0 secs Computing kpt #: 313 total cpu time spent up to now is 290.8 secs Computing kpt #: 314 total cpu time spent up to now is 291.5 secs Computing kpt #: 315 total cpu time spent up to now is 292.2 secs Computing kpt #: 316 total cpu time spent up to now is 293.0 secs Computing kpt #: 317 total cpu time spent up to now is 293.7 secs Computing kpt #: 318 total cpu time spent up to now is 294.4 secs Computing kpt #: 319 total cpu time spent up to now is 295.1 secs Computing kpt #: 320 total cpu time spent up to now is 295.7 secs Computing kpt #: 321 total cpu time spent up to now is 296.5 secs Computing kpt #: 322 total cpu time spent up to now is 297.3 secs Computing kpt #: 323 total cpu time spent up to now is 298.1 secs Computing kpt #: 324 total cpu time spent up to now is 298.8 secs Computing kpt #: 325 total cpu time spent up to now is 299.6 secs Computing kpt #: 326 total cpu time spent up to now is 300.5 secs Computing kpt #: 327 total cpu time spent up to now is 301.3 secs Computing kpt #: 328 total cpu time spent up to now is 302.2 secs Computing kpt #: 329 total cpu time spent up to now is 303.1 secs Computing kpt #: 330 total cpu time spent up to now is 303.8 secs Computing kpt #: 331 total cpu time spent up to now is 304.6 secs Computing kpt #: 332 total cpu time spent up to now is 305.4 secs Computing kpt #: 333 total cpu time spent up to now is 306.1 secs Computing kpt #: 334 total cpu time spent up to now is 306.9 secs Computing kpt #: 335 total cpu time spent up to now is 307.6 secs Computing kpt #: 336 total cpu time spent up to now is 308.3 secs Computing kpt #: 337 total cpu time spent up to now is 309.0 secs Computing kpt #: 338 total cpu time spent up to now is 309.8 secs Computing kpt #: 339 total cpu time spent up to now is 310.6 secs Computing kpt #: 340 total cpu time spent up to now is 311.4 secs ethr = 2.94E-08, avg # of iterations = 20.5 total cpu time spent up to now is 311.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5025 PWs) bands (ev): -27.4705 -27.4705 -16.3369 -16.3369 -16.3308 -16.3308 -11.2434 -11.2434 -11.1207 -11.1207 -10.8735 -10.8735 -10.8229 -10.8229 -5.6178 -5.6178 -3.7917 -3.7917 -2.4496 -2.4496 -2.2500 -2.2500 -2.2264 -2.2264 -2.1914 -2.1914 -2.0935 -2.0935 -0.7665 -0.7665 0.2311 0.2311 0.9671 0.9671 5.5594 5.5594 5.5963 5.5963 5.8502 5.8502 6.0325 6.0325 k = 0.0116 0.0071-0.0006 ( 5029 PWs) bands (ev): -27.4705 -27.4705 -16.3369 -16.3369 -16.3307 -16.3307 -11.2431 -11.2431 -11.1208 -11.1208 -10.8735 -10.8735 -10.8230 -10.8230 -5.6178 -5.6178 -3.7910 -3.7910 -2.4504 -2.4504 -2.2502 -2.2502 -2.2269 -2.2269 -2.1916 -2.1916 -2.0942 -2.0942 -0.7660 -0.7660 0.2300 0.2300 0.9658 0.9658 5.5594 5.5594 5.5970 5.5970 5.8510 5.8510 6.0359 6.0359 k = 0.0233 0.0143-0.0012 ( 5029 PWs) bands (ev): -27.4704 -27.4704 -16.3369 -16.3369 -16.3306 -16.3306 -11.2423 -11.2423 -11.1209 -11.1209 -10.8736 -10.8736 -10.8234 -10.8234 -5.6179 -5.6179 -3.7891 -3.7891 -2.4528 -2.4528 -2.2508 -2.2508 -2.2282 -2.2282 -2.1921 -2.1921 -2.0963 -2.0963 -0.7647 -0.7647 0.2264 0.2264 0.9618 0.9618 5.5592 5.5592 5.5996 5.5996 5.8536 5.8536 6.0459 6.0459 k = 0.0349 0.0214-0.0018 ( 5019 PWs) bands (ev): -27.4703 -27.4703 -16.3368 -16.3368 -16.3304 -16.3304 -11.2409 -11.2409 -11.1211 -11.1211 -10.8738 -10.8738 -10.8241 -10.8241 -5.6181 -5.6181 -3.7858 -3.7858 -2.4566 -2.4566 -2.2518 -2.2518 -2.2305 -2.2305 -2.1930 -2.1930 -2.0998 -2.0998 -0.7625 -0.7625 0.2206 0.2206 0.9552 0.9552 5.5578 5.5578 5.6050 5.6050 5.8578 5.8578 6.0624 6.0624 k = 0.0465 0.0285-0.0024 ( 5018 PWs) bands (ev): -27.4702 -27.4702 -16.3366 -16.3366 -16.3301 -16.3301 -11.2390 -11.2390 -11.1215 -11.1215 -10.8741 -10.8741 -10.8250 -10.8250 -5.6184 -5.6184 -3.7812 -3.7812 -2.4621 -2.4621 -2.2533 -2.2533 -2.2337 -2.2337 -2.1942 -2.1942 -2.1047 -2.1047 -0.7596 -0.7596 0.2124 0.2124 0.9461 0.9461 5.5545 5.5545 5.6137 5.6137 5.8636 5.8636 6.0850 6.0850 k = 0.0581 0.0356-0.0030 ( 5022 PWs) bands (ev): -27.4701 -27.4701 -16.3364 -16.3364 -16.3297 -16.3297 -11.2366 -11.2366 -11.1219 -11.1219 -10.8744 -10.8744 -10.8262 -10.8262 -5.6187 -5.6187 -3.7754 -3.7754 -2.4690 -2.4690 -2.2553 -2.2553 -2.2377 -2.2377 -2.1958 -2.1958 -2.1107 -2.1107 -0.7559 -0.7559 0.2020 0.2020 0.9347 0.9347 5.5497 5.5497 5.6256 5.6256 5.8710 5.8710 6.1135 6.1135 k = 0.0698 0.0428-0.0037 ( 5025 PWs) bands (ev): -27.4700 -27.4700 -16.3362 -16.3362 -16.3293 -16.3293 -11.2337 -11.2337 -11.1224 -11.1224 -10.8749 -10.8749 -10.8276 -10.8276 -5.6190 -5.6190 -3.7685 -3.7685 -2.4773 -2.4773 -2.2579 -2.2579 -2.2424 -2.2424 -2.1977 -2.1977 -2.1179 -2.1179 -0.7515 -0.7515 0.1895 0.1895 0.9212 0.9212 5.5437 5.5437 5.6399 5.6399 5.8799 5.8799 6.1474 6.1474 k = 0.0814 0.0499-0.0043 ( 5011 PWs) bands (ev): -27.4698 -27.4698 -16.3359 -16.3359 -16.3287 -16.3287 -11.2303 -11.2303 -11.1230 -11.1230 -10.8753 -10.8753 -10.8293 -10.8293 -5.6194 -5.6194 -3.7604 -3.7604 -2.4869 -2.4869 -2.2612 -2.2612 -2.2476 -2.2476 -2.2000 -2.2000 -2.1262 -2.1262 -0.7466 -0.7466 0.1749 0.1749 0.9058 0.9058 5.5371 5.5371 5.6560 5.6560 5.8902 5.8902 6.1865 6.1865 k = 0.0930 0.0570-0.0049 ( 5007 PWs) bands (ev): -27.4696 -27.4696 -16.3355 -16.3355 -16.3282 -16.3282 -11.2264 -11.2264 -11.1236 -11.1236 -10.8759 -10.8759 -10.8312 -10.8312 -5.6198 -5.6198 -3.7512 -3.7512 -2.4979 -2.4979 -2.2656 -2.2656 -2.2529 -2.2529 -2.2025 -2.2025 -2.1353 -2.1353 -0.7413 -0.7413 0.1584 0.1584 0.8888 0.8888 5.5300 5.5300 5.6730 5.6730 5.9019 5.9019 6.2304 6.2304 k = 0.1047 0.0642-0.0055 ( 5015 PWs) bands (ev): -27.4694 -27.4694 -16.3351 -16.3351 -16.3275 -16.3275 -11.2221 -11.2221 -11.1243 -11.1243 -10.8765 -10.8765 -10.8333 -10.8333 -5.6202 -5.6202 -3.7411 -3.7411 -2.5100 -2.5100 -2.2716 -2.2716 -2.2579 -2.2579 -2.2055 -2.2055 -2.1452 -2.1452 -0.7357 -0.7357 0.1400 0.1400 0.8703 0.8703 5.5228 5.5228 5.6905 5.6905 5.9148 5.9148 6.2788 6.2788 k = 0.1163 0.0713-0.0061 ( 5016 PWs) bands (ev): -27.4692 -27.4692 -16.3347 -16.3347 -16.3268 -16.3268 -11.2173 -11.2173 -11.1251 -11.1251 -10.8772 -10.8772 -10.8356 -10.8356 -5.6206 -5.6206 -3.7302 -3.7302 -2.5232 -2.5232 -2.2793 -2.2793 -2.2626 -2.2626 -2.2088 -2.2088 -2.1558 -2.1558 -0.7298 -0.7298 0.1199 0.1199 0.8506 0.8506 5.5157 5.5157 5.7077 5.7077 5.9288 5.9288 6.3311 6.3311 k = 0.1279 0.0784-0.0067 ( 5013 PWs) bands (ev): -27.4689 -27.4689 -16.3342 -16.3342 -16.3261 -16.3261 -11.2122 -11.2122 -11.1259 -11.1259 -10.8780 -10.8780 -10.8381 -10.8381 -5.6210 -5.6210 -3.7184 -3.7184 -2.5374 -2.5374 -2.2884 -2.2884 -2.2670 -2.2670 -2.2125 -2.2125 -2.1667 -2.1667 -0.7238 -0.7238 0.0982 0.0982 0.8300 0.8300 5.5086 5.5086 5.7241 5.7241 5.9438 5.9438 6.3871 6.3871 k = 0.1395 0.0855-0.0073 ( 5021 PWs) bands (ev): -27.4686 -27.4686 -16.3337 -16.3337 -16.3253 -16.3253 -11.2068 -11.2068 -11.1266 -11.1266 -10.8788 -10.8788 -10.8408 -10.8408 -5.6213 -5.6213 -3.7060 -3.7060 -2.5524 -2.5524 -2.2987 -2.2987 -2.2713 -2.2713 -2.2166 -2.2166 -2.1780 -2.1780 -0.7178 -0.7178 0.0752 0.0752 0.8087 0.8087 5.5016 5.5016 5.7393 5.7393 5.9596 5.9596 6.4460 6.4460 k = 0.1512 0.0927-0.0079 ( 5016 PWs) bands (ev): -27.4683 -27.4683 -16.3331 -16.3331 -16.3245 -16.3245 -11.2010 -11.2010 -11.1274 -11.1274 -10.8796 -10.8796 -10.8436 -10.8436 -5.6216 -5.6216 -3.6930 -3.6930 -2.5680 -2.5680 -2.3100 -2.3100 -2.2758 -2.2758 -2.2212 -2.2212 -2.1893 -2.1893 -0.7119 -0.7119 0.0511 0.0511 0.7869 0.7869 5.4948 5.4948 5.7528 5.7528 5.9762 5.9762 6.5074 6.5074 k = 0.1628 0.0998-0.0085 ( 5010 PWs) bands (ev): -27.4680 -27.4680 -16.3325 -16.3325 -16.3236 -16.3236 -11.1951 -11.1951 -11.1281 -11.1281 -10.8806 -10.8806 -10.8466 -10.8466 -5.6219 -5.6219 -3.6797 -3.6797 -2.5841 -2.5841 -2.3222 -2.3222 -2.2803 -2.2803 -2.2268 -2.2268 -2.2002 -2.2002 -0.7062 -0.7062 0.0259 0.0259 0.7647 0.7647 5.4882 5.4882 5.7643 5.7643 5.9933 5.9933 6.5705 6.5705 k = 0.1744 0.1069-0.0091 ( 5002 PWs) bands (ev): -27.4677 -27.4677 -16.3318 -16.3318 -16.3227 -16.3227 -11.1891 -11.1891 -11.1286 -11.1286 -10.8815 -10.8815 -10.8496 -10.8496 -5.6221 -5.6221 -3.6661 -3.6661 -2.6004 -2.6004 -2.3352 -2.3352 -2.2851 -2.2851 -2.2336 -2.2336 -2.2102 -2.2102 -0.7007 -0.7007 -0.0001 -0.0001 0.7424 0.7424 5.4816 5.4816 5.7737 5.7737 6.0109 6.0109 6.6342 6.6342 k = 0.1860 0.1141-0.0098 ( 5004 PWs) bands (ev): -27.4674 -27.4674 -16.3311 -16.3311 -16.3218 -16.3218 -11.1831 -11.1831 -11.1289 -11.1289 -10.8826 -10.8826 -10.8528 -10.8528 -5.6222 -5.6222 -3.6523 -3.6523 -2.6170 -2.6170 -2.3490 -2.3490 -2.2901 -2.2901 -2.2421 -2.2421 -2.2187 -2.2187 -0.6955 -0.6955 -0.0267 -0.0267 0.7200 0.7200 5.4751 5.4751 5.7806 5.7806 6.0288 6.0288 6.6970 6.6970 k = 0.1977 0.1212-0.0104 ( 5012 PWs) bands (ev): -27.4670 -27.4670 -16.3303 -16.3303 -16.3209 -16.3209 -11.1773 -11.1773 -11.1287 -11.1287 -10.8836 -10.8836 -10.8560 -10.8560 -5.6222 -5.6222 -3.6386 -3.6386 -2.6334 -2.6334 -2.3635 -2.3635 -2.2953 -2.2953 -2.2523 -2.2523 -2.2257 -2.2257 -0.6907 -0.6907 -0.0536 -0.0536 0.6978 0.6978 5.4687 5.4687 5.7850 5.7850 6.0468 6.0468 6.7554 6.7554 k = 0.2093 0.1283-0.0110 ( 5011 PWs) bands (ev): -27.4667 -27.4667 -16.3296 -16.3296 -16.3200 -16.3200 -11.1719 -11.1719 -11.1279 -11.1279 -10.8848 -10.8848 -10.8593 -10.8593 -5.6221 -5.6221 -3.6251 -3.6251 -2.6495 -2.6495 -2.3784 -2.3784 -2.3008 -2.3008 -2.2636 -2.2636 -2.2317 -2.2317 -0.6863 -0.6863 -0.0808 -0.0808 0.6759 0.6759 5.4623 5.4623 5.7870 5.7870 6.0648 6.0648 6.8024 6.8024 k = 0.2209 0.1354-0.0116 ( 5011 PWs) bands (ev): -27.4663 -27.4663 -16.3287 -16.3287 -16.3191 -16.3191 -11.1674 -11.1674 -11.1263 -11.1263 -10.8860 -10.8860 -10.8626 -10.8626 -5.6219 -5.6219 -3.6119 -3.6119 -2.6652 -2.6652 -2.3939 -2.3939 -2.3067 -2.3067 -2.2752 -2.2752 -2.2371 -2.2371 -0.6823 -0.6823 -0.1081 -0.1081 0.6542 0.6542 5.4560 5.4560 5.7866 5.7866 6.0827 6.0827 6.8359 6.8359 k = 0.2326 0.1426-0.0122 ( 5009 PWs) bands (ev): -27.4659 -27.4659 -16.3279 -16.3279 -16.3182 -16.3182 -11.1638 -11.1638 -11.1234 -11.1234 -10.8872 -10.8872 -10.8658 -10.8658 -5.6217 -5.6217 -3.5993 -3.5993 -2.6802 -2.6802 -2.4097 -2.4097 -2.3132 -2.3132 -2.2869 -2.2869 -2.2422 -2.2422 -0.6788 -0.6788 -0.1352 -0.1352 0.6330 0.6330 5.4497 5.4497 5.7838 5.7838 6.1003 6.1003 6.8641 6.8641 k = 0.2442 0.1497-0.0128 ( 5007 PWs) bands (ev): -27.4656 -27.4656 -16.3271 -16.3271 -16.3172 -16.3172 -11.1615 -11.1615 -11.1193 -11.1193 -10.8886 -10.8886 -10.8691 -10.8691 -5.6213 -5.6213 -3.5873 -3.5873 -2.6943 -2.6943 -2.4258 -2.4258 -2.3205 -2.3205 -2.2978 -2.2978 -2.2471 -2.2471 -0.6757 -0.6757 -0.1620 -0.1620 0.6124 0.6124 5.4434 5.4434 5.7789 5.7789 6.1175 6.1175 6.8918 6.8918 k = 0.2558 0.1568-0.0134 ( 5007 PWs) bands (ev): -27.4652 -27.4652 -16.3262 -16.3262 -16.3163 -16.3163 -11.1602 -11.1602 -11.1140 -11.1140 -10.8901 -10.8901 -10.8722 -10.8722 -5.6209 -5.6209 -3.5762 -3.5762 -2.7073 -2.7073 -2.4420 -2.4420 -2.3292 -2.3292 -2.3076 -2.3076 -2.2518 -2.2518 -0.6730 -0.6730 -0.1884 -0.1884 0.5922 0.5922 5.4371 5.4371 5.7721 5.7721 6.1342 6.1342 6.9203 6.9203 k = 0.2674 0.1640-0.0140 ( 5002 PWs) bands (ev): -27.4648 -27.4648 -16.3253 -16.3253 -16.3154 -16.3154 -11.1598 -11.1598 -11.1079 -11.1079 -10.8916 -10.8916 -10.8751 -10.8751 -5.6203 -5.6203 -3.5661 -3.5661 -2.7191 -2.7191 -2.4583 -2.4583 -2.3395 -2.3395 -2.3159 -2.3159 -2.2564 -2.2564 -0.6708 -0.6708 -0.2142 -0.2142 0.5728 0.5728 5.4309 5.4309 5.7637 5.7637 6.1502 6.1502 6.9498 6.9498 k = 0.2791 0.1711-0.0146 ( 5006 PWs) bands (ev): -27.4645 -27.4645 -16.3244 -16.3244 -16.3146 -16.3146 -11.1601 -11.1601 -11.1011 -11.1011 -10.8934 -10.8934 -10.8779 -10.8779 -5.6197 -5.6197 -3.5570 -3.5570 -2.7296 -2.7296 -2.4744 -2.4744 -2.3510 -2.3510 -2.3229 -2.3229 -2.2610 -2.2610 -0.6690 -0.6690 -0.2394 -0.2394 0.5540 0.5540 5.4247 5.4247 5.7537 5.7537 6.1654 6.1654 6.9803 6.9803 k = 0.2907 0.1782-0.0152 ( 5010 PWs) bands (ev): -27.4641 -27.4641 -16.3235 -16.3235 -16.3137 -16.3137 -11.1607 -11.1607 -11.0940 -11.0940 -10.8953 -10.8953 -10.8804 -10.8804 -5.6190 -5.6190 -3.5491 -3.5491 -2.7386 -2.7386 -2.4904 -2.4904 -2.3632 -2.3632 -2.3291 -2.3291 -2.2654 -2.2654 -0.6675 -0.6675 -0.2639 -0.2639 0.5359 0.5359 5.4186 5.4186 5.7426 5.7426 6.1799 6.1799 7.0110 7.0110 k = 0.3023 0.1853-0.0159 ( 5000 PWs) bands (ev): -27.4637 -27.4637 -16.3226 -16.3226 -16.3129 -16.3129 -11.1617 -11.1617 -11.0866 -11.0866 -10.8974 -10.8974 -10.8827 -10.8827 -5.6182 -5.6182 -3.5425 -3.5425 -2.7460 -2.7460 -2.5060 -2.5060 -2.3757 -2.3757 -2.3348 -2.3348 -2.2696 -2.2696 -0.6663 -0.6663 -0.2875 -0.2875 0.5186 0.5186 5.4127 5.4127 5.7306 5.7306 6.1934 6.1934 7.0408 7.0408 k = 0.3140 0.1925-0.0165 ( 4995 PWs) bands (ev): -27.4634 -27.4634 -16.3217 -16.3217 -16.3121 -16.3121 -11.1628 -11.1628 -11.0792 -11.0792 -10.8997 -10.8997 -10.8847 -10.8847 -5.6173 -5.6173 -3.5372 -3.5372 -2.7519 -2.7519 -2.5212 -2.5212 -2.3885 -2.3885 -2.3401 -2.3401 -2.2738 -2.2738 -0.6653 -0.6653 -0.3102 -0.3102 0.5021 0.5021 5.4070 5.4070 5.7178 5.7178 6.2059 6.2059 7.0668 7.0668 k = 0.3256 0.1996-0.0171 ( 4993 PWs) bands (ev): -27.4630 -27.4630 -16.3208 -16.3208 -16.3114 -16.3114 -11.1640 -11.1640 -11.0718 -11.0718 -10.9021 -10.9021 -10.8865 -10.8865 -5.6164 -5.6164 -3.5331 -3.5331 -2.7563 -2.7563 -2.5357 -2.5357 -2.4013 -2.4013 -2.3451 -2.3451 -2.2778 -2.2778 -0.6645 -0.6645 -0.3320 -0.3320 0.4865 0.4865 5.4014 5.4014 5.7045 5.7045 6.2175 6.2175 7.0845 7.0845 k = 0.3372 0.2067-0.0177 ( 4988 PWs) bands (ev): -27.4627 -27.4627 -16.3199 -16.3199 -16.3107 -16.3107 -11.1653 -11.1653 -11.0645 -11.0645 -10.9046 -10.9046 -10.8880 -10.8880 -5.6155 -5.6155 -3.5302 -3.5302 -2.7592 -2.7592 -2.5495 -2.5495 -2.4142 -2.4142 -2.3499 -2.3499 -2.2816 -2.2816 -0.6638 -0.6638 -0.3528 -0.3528 0.4717 0.4717 5.3962 5.3962 5.6910 5.6910 6.2281 6.2281 7.0938 7.0938 k = 0.3488 0.2139-0.0183 ( 4977 PWs) bands (ev): -27.4624 -27.4624 -16.3191 -16.3191 -16.3100 -16.3100 -11.1666 -11.1666 -11.0574 -11.0574 -10.9071 -10.9071 -10.8893 -10.8893 -5.6146 -5.6146 -3.5285 -3.5285 -2.7608 -2.7608 -2.5623 -2.5623 -2.4269 -2.4269 -2.3543 -2.3543 -2.2852 -2.2852 -0.6631 -0.6631 -0.3726 -0.3726 0.4578 0.4578 5.3912 5.3912 5.6775 5.6775 6.2377 6.2377 7.0991 7.0991 k = 0.3605 0.2210-0.0189 ( 4980 PWs) bands (ev): -27.4621 -27.4621 -16.3183 -16.3183 -16.3094 -16.3094 -11.1680 -11.1680 -11.0505 -11.0505 -10.9097 -10.9097 -10.8905 -10.8905 -5.6136 -5.6136 -3.5279 -3.5279 -2.7612 -2.7612 -2.5741 -2.5741 -2.4395 -2.4395 -2.3586 -2.3586 -2.2887 -2.2887 -0.6625 -0.6625 -0.3914 -0.3914 0.4449 0.4449 5.3866 5.3866 5.6641 5.6641 6.2463 6.2463 7.1028 7.1028 k = 0.3721 0.2281-0.0195 ( 4985 PWs) bands (ev): -27.4618 -27.4618 -16.3175 -16.3175 -16.3089 -16.3089 -11.1693 -11.1693 -11.0439 -11.0439 -10.9122 -10.9122 -10.8916 -10.8916 -5.6127 -5.6127 -3.5281 -3.5281 -2.7607 -2.7607 -2.5846 -2.5846 -2.4521 -2.4521 -2.3625 -2.3625 -2.2919 -2.2919 -0.6618 -0.6618 -0.4090 -0.4090 0.4329 0.4329 5.3823 5.3823 5.6510 5.6510 6.2539 6.2539 7.1058 7.1058 k = 0.3837 0.2352-0.0201 ( 4981 PWs) bands (ev): -27.4616 -27.4616 -16.3168 -16.3168 -16.3083 -16.3083 -11.1705 -11.1705 -11.0377 -11.0377 -10.9146 -10.9146 -10.8925 -10.8925 -5.6118 -5.6118 -3.5290 -3.5290 -2.7595 -2.7595 -2.5936 -2.5936 -2.4644 -2.4644 -2.3661 -2.3661 -2.2949 -2.2949 -0.6609 -0.6609 -0.4256 -0.4256 0.4218 0.4218 5.3784 5.3784 5.6384 5.6384 6.2606 6.2606 7.1082 7.1082 k = 0.3953 0.2424-0.0207 ( 4980 PWs) bands (ev): -27.4613 -27.4613 -16.3161 -16.3161 -16.3079 -16.3079 -11.1717 -11.1717 -11.0318 -11.0318 -10.9169 -10.9169 -10.8934 -10.8934 -5.6109 -5.6109 -3.5305 -3.5305 -2.7580 -2.7580 -2.6010 -2.6010 -2.4765 -2.4765 -2.3695 -2.3695 -2.2977 -2.2977 -0.6600 -0.6600 -0.4410 -0.4410 0.4118 0.4118 5.3750 5.3750 5.6264 5.6264 6.2665 6.2665 7.1091 7.1091 k = 0.4070 0.2495-0.0213 ( 4983 PWs) bands (ev): -27.4611 -27.4611 -16.3155 -16.3155 -16.3075 -16.3075 -11.1728 -11.1728 -11.0264 -11.0264 -10.9191 -10.9191 -10.8941 -10.8941 -5.6101 -5.6101 -3.5324 -3.5324 -2.7563 -2.7563 -2.6066 -2.6066 -2.4883 -2.4883 -2.3725 -2.3725 -2.3002 -2.3002 -0.6589 -0.6589 -0.4552 -0.4552 0.4028 0.4028 5.3719 5.3719 5.6152 5.6152 6.2715 6.2715 7.1036 7.1036 k = 0.4186 0.2566-0.0220 ( 4981 PWs) bands (ev): -27.4609 -27.4609 -16.3149 -16.3149 -16.3071 -16.3071 -11.1737 -11.1737 -11.0214 -11.0214 -10.9212 -10.9212 -10.8948 -10.8948 -5.6093 -5.6093 -3.5344 -3.5344 -2.7547 -2.7547 -2.6103 -2.6103 -2.4999 -2.4999 -2.3753 -2.3753 -2.3025 -2.3025 -0.6576 -0.6576 -0.4682 -0.4682 0.3948 0.3948 5.3692 5.3692 5.6050 5.6050 6.2758 6.2758 7.0901 7.0901 k = 0.4302 0.2638-0.0226 ( 4985 PWs) bands (ev): -27.4608 -27.4608 -16.3144 -16.3144 -16.3068 -16.3068 -11.1746 -11.1746 -11.0170 -11.0170 -10.9230 -10.9230 -10.8953 -10.8953 -5.6086 -5.6086 -3.5366 -3.5366 -2.7534 -2.7534 -2.6120 -2.6120 -2.5111 -2.5111 -2.3776 -2.3776 -2.3044 -2.3044 -0.6563 -0.6563 -0.4798 -0.4798 0.3878 0.3878 5.3670 5.3670 5.5959 5.5959 6.2794 6.2794 7.0757 7.0757 k = 0.4419 0.2709-0.0232 ( 4986 PWs) bands (ev): -27.4606 -27.4606 -16.3140 -16.3140 -16.3065 -16.3065 -11.1754 -11.1754 -11.0131 -11.0131 -10.9247 -10.9247 -10.8958 -10.8958 -5.6080 -5.6080 -3.5387 -3.5387 -2.7525 -2.7525 -2.6119 -2.6119 -2.5218 -2.5218 -2.3797 -2.3797 -2.3061 -2.3061 -0.6549 -0.6549 -0.4900 -0.4900 0.3819 0.3819 5.3651 5.3651 5.5879 5.5879 6.2823 6.2823 7.0627 7.0627 k = 0.4535 0.2780-0.0238 ( 4986 PWs) bands (ev): -27.4605 -27.4605 -16.3136 -16.3136 -16.3063 -16.3063 -11.1760 -11.1760 -11.0099 -11.0099 -10.9261 -10.9261 -10.8962 -10.8962 -5.6075 -5.6075 -3.5406 -3.5406 -2.7520 -2.7520 -2.6102 -2.6102 -2.5319 -2.5319 -2.3813 -2.3813 -2.3075 -2.3075 -0.6535 -0.6535 -0.4986 -0.4986 0.3770 0.3770 5.3637 5.3637 5.5812 5.5812 6.2846 6.2846 7.0516 7.0516 k = 0.4651 0.2851-0.0244 ( 4994 PWs) bands (ev): -27.4604 -27.4604 -16.3133 -16.3133 -16.3061 -16.3061 -11.1765 -11.1765 -11.0073 -11.0073 -10.9273 -10.9273 -10.8965 -10.8965 -5.6071 -5.6071 -3.5421 -3.5421 -2.7518 -2.7518 -2.6073 -2.6073 -2.5412 -2.5412 -2.3826 -2.3826 -2.3086 -2.3086 -0.6522 -0.6522 -0.5055 -0.5055 0.3733 0.3733 5.3625 5.3625 5.5759 5.5759 6.2864 6.2864 7.0427 7.0427 k = 0.4767 0.2923-0.0250 ( 4991 PWs) bands (ev): -27.4603 -27.4603 -16.3131 -16.3131 -16.3060 -16.3060 -11.1769 -11.1769 -11.0054 -11.0054 -10.9281 -10.9281 -10.8967 -10.8967 -5.6068 -5.6068 -3.5433 -3.5433 -2.7517 -2.7517 -2.6038 -2.6038 -2.5490 -2.5490 -2.3836 -2.3836 -2.3094 -2.3094 -0.6512 -0.6512 -0.5106 -0.5106 0.3706 0.3706 5.3618 5.3618 5.5721 5.5721 6.2876 6.2876 7.0363 7.0363 k = 0.4884 0.2994-0.0256 ( 4989 PWs) bands (ev): -27.4603 -27.4603 -16.3130 -16.3130 -16.3060 -16.3060 -11.1771 -11.1771 -11.0043 -11.0043 -10.9286 -10.9286 -10.8968 -10.8968 -5.6066 -5.6066 -3.5440 -3.5440 -2.7517 -2.7517 -2.6009 -2.6009 -2.5545 -2.5545 -2.3842 -2.3842 -2.3099 -2.3099 -0.6505 -0.6505 -0.5137 -0.5137 0.3689 0.3689 5.3613 5.3613 5.5697 5.5697 6.2884 6.2884 7.0324 7.0324 k = 0.5000 0.3065-0.0262 ( 4990 PWs) bands (ev): -27.4603 -27.4603 -16.3130 -16.3130 -16.3059 -16.3059 -11.1772 -11.1772 -11.0039 -11.0039 -10.9288 -10.9288 -10.8969 -10.8969 -5.6066 -5.6066 -3.5443 -3.5443 -2.7517 -2.7517 -2.5996 -2.5996 -2.5566 -2.5566 -2.3844 -2.3844 -2.3100 -2.3100 -0.6503 -0.6503 -0.5147 -0.5147 0.3684 0.3684 5.3611 5.3611 5.5690 5.5690 6.2886 6.2886 7.0311 7.0311 k = 0.5000 0.3065-0.0262 ( 4990 PWs) bands (ev): -27.4603 -27.4603 -16.3130 -16.3130 -16.3059 -16.3059 -11.1772 -11.1772 -11.0039 -11.0039 -10.9288 -10.9288 -10.8969 -10.8969 -5.6066 -5.6066 -3.5443 -3.5443 -2.7517 -2.7517 -2.5996 -2.5996 -2.5566 -2.5566 -2.3844 -2.3844 -2.3100 -2.3100 -0.6503 -0.6503 -0.5147 -0.5147 0.3684 0.3684 5.3611 5.3611 5.5690 5.5690 6.2886 6.2886 7.0311 7.0311 k = 0.5005 0.3068-0.0130 ( 4993 PWs) bands (ev): -27.4603 -27.4603 -16.3130 -16.3130 -16.3059 -16.3059 -11.1772 -11.1772 -11.0041 -11.0041 -10.9285 -10.9285 -10.8969 -10.8969 -5.6067 -5.6067 -3.5441 -3.5441 -2.7519 -2.7519 -2.6062 -2.6062 -2.5495 -2.5495 -2.3849 -2.3849 -2.3094 -2.3094 -0.6505 -0.6505 -0.5150 -0.5150 0.3683 0.3683 5.3602 5.3602 5.5719 5.5719 6.2876 6.2876 7.0322 7.0322 k = 0.5010 0.3071 0.0003 ( 4991 PWs) bands (ev): -27.4603 -27.4603 -16.3132 -16.3132 -16.3057 -16.3057 -11.1774 -11.1774 -11.0046 -11.0046 -10.9278 -10.9278 -10.8969 -10.8969 -5.6070 -5.6070 -3.5438 -3.5438 -2.7527 -2.7527 -2.6195 -2.6195 -2.5345 -2.5345 -2.3864 -2.3864 -2.3077 -2.3077 -0.6509 -0.6509 -0.5160 -0.5160 0.3681 0.3681 5.3576 5.3576 5.5804 5.5804 6.2845 6.2845 7.0354 7.0354 k = 0.5015 0.3075 0.0135 ( 4989 PWs) bands (ev): -27.4603 -27.4603 -16.3134 -16.3134 -16.3054 -16.3054 -11.1778 -11.1778 -11.0053 -11.0053 -10.9267 -10.9267 -10.8968 -10.8968 -5.6075 -5.6075 -3.5431 -3.5431 -2.7542 -2.7542 -2.6335 -2.6335 -2.5174 -2.5174 -2.3888 -2.3888 -2.3051 -2.3051 -0.6517 -0.6517 -0.5177 -0.5177 0.3678 0.3678 5.3537 5.3537 5.5941 5.5941 6.2795 6.2795 7.0406 7.0406 k = 0.5020 0.3078 0.0267 ( 4990 PWs) bands (ev): -27.4603 -27.4603 -16.3138 -16.3138 -16.3051 -16.3051 -11.1782 -11.1782 -11.0064 -11.0064 -10.9252 -10.9252 -10.8968 -10.8968 -5.6081 -5.6081 -3.5422 -3.5422 -2.7570 -2.7570 -2.6461 -2.6461 -2.5000 -2.5000 -2.3917 -2.3917 -2.3018 -2.3018 -0.6526 -0.6526 -0.5200 -0.5200 0.3674 0.3674 5.3489 5.3489 5.6124 5.6124 6.2729 6.2729 7.0477 7.0477 k = 0.5025 0.3081 0.0400 ( 4982 PWs) bands (ev): -27.4603 -27.4603 -16.3142 -16.3142 -16.3047 -16.3047 -11.1787 -11.1787 -11.0075 -11.0075 -10.9233 -10.9233 -10.8968 -10.8968 -5.6089 -5.6089 -3.5411 -3.5411 -2.7617 -2.7617 -2.6562 -2.6562 -2.4828 -2.4828 -2.3950 -2.3950 -2.2980 -2.2980 -0.6536 -0.6536 -0.5230 -0.5230 0.3669 0.3669 5.3438 5.3438 5.6347 5.6347 6.2650 6.2650 7.0561 7.0561 k = 0.5030 0.3084 0.0532 ( 4980 PWs) bands (ev): -27.4603 -27.4603 -16.3146 -16.3146 -16.3043 -16.3043 -11.1793 -11.1793 -11.0088 -11.0088 -10.9213 -10.9213 -10.8967 -10.8967 -5.6098 -5.6098 -3.5398 -3.5398 -2.7685 -2.7685 -2.6632 -2.6632 -2.4664 -2.4664 -2.3983 -2.3983 -2.2939 -2.2939 -0.6546 -0.6546 -0.5267 -0.5267 0.3663 0.3663 5.3386 5.3386 5.6606 5.6606 6.2560 6.2560 7.0649 7.0649 k = 0.5035 0.3087 0.0665 ( 4981 PWs) bands (ev): -27.4603 -27.4603 -16.3150 -16.3150 -16.3039 -16.3039 -11.1800 -11.1800 -11.0102 -11.0102 -10.9192 -10.9192 -10.8967 -10.8967 -5.6108 -5.6108 -3.5384 -3.5384 -2.7774 -2.7774 -2.6670 -2.6670 -2.4511 -2.4511 -2.4014 -2.4014 -2.2896 -2.2896 -0.6555 -0.6555 -0.5310 -0.5310 0.3656 0.3656 5.3336 5.3336 5.6895 5.6895 6.2464 6.2464 7.0713 7.0713 k = 0.5040 0.3090 0.0797 ( 4976 PWs) bands (ev): -27.4603 -27.4603 -16.3154 -16.3154 -16.3035 -16.3035 -11.1807 -11.1807 -11.0116 -11.0116 -10.9170 -10.9170 -10.8966 -10.8966 -5.6119 -5.6119 -3.5369 -3.5369 -2.7878 -2.7878 -2.6680 -2.6680 -2.4377 -2.4377 -2.4036 -2.4036 -2.2854 -2.2854 -0.6561 -0.6561 -0.5358 -0.5358 0.3649 0.3649 5.3289 5.3289 5.7209 5.7209 6.2365 6.2365 7.0661 7.0661 k = 0.5045 0.3093 0.0929 ( 4978 PWs) bands (ev): -27.4603 -27.4603 -16.3158 -16.3158 -16.3031 -16.3031 -11.1814 -11.1814 -11.0129 -11.0129 -10.9149 -10.9149 -10.8965 -10.8965 -5.6130 -5.6130 -3.5353 -3.5353 -2.7990 -2.7990 -2.6670 -2.6670 -2.4276 -2.4276 -2.4035 -2.4035 -2.2813 -2.2813 -0.6563 -0.6563 -0.5411 -0.5411 0.3641 0.3641 5.3246 5.3246 5.7545 5.7545 6.2267 6.2267 7.0353 7.0353 k = 0.5050 0.3096 0.1062 ( 4975 PWs) bands (ev): -27.4603 -27.4603 -16.3161 -16.3161 -16.3027 -16.3027 -11.1821 -11.1821 -11.0142 -11.0142 -10.9129 -10.9129 -10.8964 -10.8964 -5.6141 -5.6141 -3.5336 -3.5336 -2.8103 -2.8103 -2.6647 -2.6647 -2.4231 -2.4231 -2.3988 -2.3988 -2.2774 -2.2774 -0.6561 -0.6561 -0.5468 -0.5468 0.3634 0.3634 5.3207 5.3207 5.7896 5.7896 6.2171 6.2171 6.9867 6.9867 k = 0.5056 0.3099 0.1194 ( 4975 PWs) bands (ev): -27.4603 -27.4603 -16.3165 -16.3165 -16.3024 -16.3024 -11.1828 -11.1828 -11.0153 -11.0153 -10.9110 -10.9110 -10.8962 -10.8962 -5.6151 -5.6151 -3.5320 -3.5320 -2.8213 -2.8213 -2.6616 -2.6616 -2.4230 -2.4230 -2.3909 -2.3909 -2.2738 -2.2738 -0.6555 -0.6555 -0.5529 -0.5529 0.3627 0.3627 5.3174 5.3174 5.8256 5.8256 6.2082 6.2082 6.9329 6.9329 k = 0.5061 0.3102 0.1326 ( 4976 PWs) bands (ev): -27.4603 -27.4603 -16.3168 -16.3168 -16.3021 -16.3021 -11.1835 -11.1835 -11.0163 -11.0163 -10.9094 -10.9094 -10.8961 -10.8961 -5.6161 -5.6161 -3.5305 -3.5305 -2.8315 -2.8315 -2.6581 -2.6581 -2.4245 -2.4245 -2.3825 -2.3825 -2.2706 -2.2706 -0.6543 -0.6543 -0.5590 -0.5590 0.3620 0.3620 5.3145 5.3145 5.8616 5.8616 6.2002 6.2002 6.8793 6.8793 k = 0.5066 0.3106 0.1459 ( 4970 PWs) bands (ev): -27.4603 -27.4603 -16.3170 -16.3170 -16.3018 -16.3018 -11.1840 -11.1840 -11.0172 -11.0172 -10.9080 -10.9080 -10.8959 -10.8959 -5.6169 -5.6169 -3.5291 -3.5291 -2.8407 -2.8407 -2.6546 -2.6546 -2.4262 -2.4262 -2.3749 -2.3749 -2.2677 -2.2677 -0.6526 -0.6526 -0.5651 -0.5651 0.3614 0.3614 5.3120 5.3120 5.8966 5.8966 6.1932 6.1932 6.8286 6.8286 k = 0.5071 0.3109 0.1591 ( 4971 PWs) bands (ev): -27.4603 -27.4603 -16.3172 -16.3172 -16.3016 -16.3016 -11.1845 -11.1845 -11.0179 -11.0179 -10.9068 -10.9068 -10.8957 -10.8957 -5.6176 -5.6176 -3.5279 -3.5279 -2.8485 -2.8485 -2.6513 -2.6513 -2.4279 -2.4279 -2.3685 -2.3685 -2.2653 -2.2653 -0.6507 -0.6507 -0.5708 -0.5708 0.3609 0.3609 5.3100 5.3100 5.9291 5.9291 6.1875 6.1875 6.7829 6.7829 k = 0.5076 0.3112 0.1724 ( 4968 PWs) bands (ev): -27.4603 -27.4603 -16.3174 -16.3174 -16.3015 -16.3015 -11.1849 -11.1849 -11.0185 -11.0185 -10.9060 -10.9060 -10.8956 -10.8956 -5.6182 -5.6182 -3.5268 -3.5268 -2.8548 -2.8548 -2.6485 -2.6485 -2.4293 -2.4293 -2.3633 -2.3633 -2.2634 -2.2634 -0.6486 -0.6486 -0.5758 -0.5758 0.3605 0.3605 5.3084 5.3084 5.9573 5.9573 6.1832 6.1832 6.7443 6.7443 k = 0.5081 0.3115 0.1856 ( 4966 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3014 -16.3014 -11.1851 -11.1851 -11.0188 -11.0188 -10.9054 -10.9054 -10.8954 -10.8954 -5.6186 -5.6186 -3.5261 -3.5261 -2.8595 -2.8595 -2.6465 -2.6465 -2.4303 -2.4303 -2.3596 -2.3596 -2.2619 -2.2619 -0.6469 -0.6469 -0.5797 -0.5797 0.3601 0.3601 5.3073 5.3073 5.9792 5.9792 6.1804 6.1804 6.7151 6.7151 k = 0.5081 0.3115 0.1856 ( 4966 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3014 -16.3014 -11.1851 -11.1851 -11.0188 -11.0188 -10.9054 -10.9054 -10.8954 -10.8954 -5.6186 -5.6186 -3.5261 -3.5261 -2.8595 -2.8595 -2.6465 -2.6465 -2.4303 -2.4303 -2.3596 -2.3596 -2.2619 -2.2619 -0.6469 -0.6469 -0.5797 -0.5797 0.3601 0.3601 5.3073 5.3073 5.9792 5.9792 6.1804 6.1804 6.7151 6.7151 k = 0.5054 0.3098 0.1943 ( 4973 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3013 -16.3013 -11.1853 -11.1853 -11.0189 -11.0189 -10.9052 -10.9052 -10.8954 -10.8954 -5.6187 -5.6187 -3.5256 -3.5256 -2.8620 -2.8620 -2.6457 -2.6457 -2.4309 -2.4309 -2.3579 -2.3579 -2.2612 -2.2612 -0.6460 -0.6460 -0.5816 -0.5816 0.3598 0.3598 5.3068 5.3068 5.9885 5.9885 6.1797 6.1797 6.7031 6.7031 k = 0.5027 0.3082 0.2031 ( 4976 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3013 -16.3013 -11.1853 -11.1853 -11.0189 -11.0189 -10.9051 -10.9051 -10.8954 -10.8954 -5.6188 -5.6188 -3.5253 -3.5253 -2.8635 -2.8635 -2.6453 -2.6453 -2.4313 -2.4313 -2.3569 -2.3569 -2.2608 -2.2608 -0.6455 -0.6455 -0.5828 -0.5828 0.3596 0.3596 5.3064 5.3064 5.9943 5.9943 6.1794 6.1794 6.6956 6.6956 k = 0.5000 0.3065 0.2118 ( 4968 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3013 -16.3013 -11.1853 -11.1853 -11.0189 -11.0189 -10.9051 -10.9051 -10.8954 -10.8954 -5.6188 -5.6188 -3.5252 -3.5252 -2.8641 -2.8641 -2.6451 -2.6451 -2.4314 -2.4314 -2.3565 -2.3565 -2.2607 -2.2607 -0.6453 -0.6453 -0.5832 -0.5832 0.3595 0.3595 5.3063 5.3063 5.9963 5.9963 6.1793 6.1793 6.6931 6.6931 k = 0.5000 0.3065 0.2118 ( 4968 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3013 -16.3013 -11.1853 -11.1853 -11.0189 -11.0189 -10.9051 -10.9051 -10.8954 -10.8954 -5.6188 -5.6188 -3.5252 -3.5252 -2.8641 -2.8641 -2.6451 -2.6451 -2.4314 -2.4314 -2.3565 -2.3565 -2.2607 -2.2607 -0.6453 -0.6453 -0.5832 -0.5832 0.3595 0.3595 5.3063 5.3063 5.9963 5.9963 6.1793 6.1793 6.6931 6.6931 k = 0.5069 0.2952 0.2118 ( 4972 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3013 -16.3013 -11.1853 -11.1853 -11.0189 -11.0189 -10.9051 -10.9051 -10.8954 -10.8954 -5.6187 -5.6187 -3.5252 -3.5252 -2.8636 -2.8636 -2.6450 -2.6450 -2.4317 -2.4317 -2.3565 -2.3565 -2.2612 -2.2612 -0.6453 -0.6453 -0.5828 -0.5828 0.3581 0.3581 5.3067 5.3067 5.9965 5.9965 6.1773 6.1773 6.6938 6.6938 k = 0.5138 0.2839 0.2118 ( 4972 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3014 -16.3014 -11.1853 -11.1853 -11.0189 -11.0189 -10.9051 -10.9051 -10.8955 -10.8955 -5.6184 -5.6184 -3.5250 -3.5250 -2.8622 -2.8622 -2.6448 -2.6448 -2.4324 -2.4324 -2.3562 -2.3562 -2.2628 -2.2628 -0.6452 -0.6452 -0.5816 -0.5816 0.3539 0.3539 5.3077 5.3077 5.9973 5.9973 6.1714 6.1714 6.6959 6.6959 k = 0.5208 0.2726 0.2118 ( 4982 PWs) bands (ev): -27.4603 -27.4603 -16.3174 -16.3174 -16.3015 -16.3015 -11.1852 -11.1852 -11.0188 -11.0188 -10.9051 -10.9051 -10.8957 -10.8957 -5.6179 -5.6179 -3.5247 -3.5247 -2.8599 -2.8599 -2.6446 -2.6446 -2.4337 -2.4337 -2.3559 -2.3559 -2.2655 -2.2655 -0.6450 -0.6450 -0.5797 -0.5797 0.3469 0.3469 5.3095 5.3095 5.9986 5.9986 6.1618 6.1618 6.6992 6.6992 k = 0.5277 0.2614 0.2118 ( 4992 PWs) bands (ev): -27.4603 -27.4603 -16.3172 -16.3172 -16.3018 -16.3018 -11.1852 -11.1852 -11.0187 -11.0187 -10.9051 -10.9051 -10.8960 -10.8960 -5.6172 -5.6172 -3.5243 -3.5243 -2.8567 -2.8567 -2.6441 -2.6441 -2.4354 -2.4354 -2.3554 -2.3554 -2.2692 -2.2692 -0.6447 -0.6447 -0.5771 -0.5771 0.3374 0.3374 5.3120 5.3120 6.0002 6.0002 6.1486 6.1486 6.7038 6.7038 k = 0.5346 0.2501 0.2118 ( 4998 PWs) bands (ev): -27.4603 -27.4603 -16.3171 -16.3171 -16.3020 -16.3020 -11.1851 -11.1851 -11.0185 -11.0185 -10.9051 -10.9051 -10.8963 -10.8963 -5.6163 -5.6163 -3.5238 -3.5238 -2.8527 -2.8527 -2.6436 -2.6436 -2.4375 -2.4375 -2.3548 -2.3548 -2.2738 -2.2738 -0.6443 -0.6443 -0.5738 -0.5738 0.3254 0.3254 5.3152 5.3152 6.0023 6.0023 6.1321 6.1321 6.7095 6.7095 k = 0.5415 0.2388 0.2118 ( 5002 PWs) bands (ev): -27.4603 -27.4603 -16.3169 -16.3169 -16.3023 -16.3023 -11.1849 -11.1849 -11.0184 -11.0184 -10.9051 -10.9051 -10.8967 -10.8967 -5.6153 -5.6153 -3.5231 -3.5231 -2.8477 -2.8477 -2.6430 -2.6430 -2.4400 -2.4400 -2.3542 -2.3542 -2.2795 -2.2795 -0.6438 -0.6438 -0.5699 -0.5699 0.3112 0.3112 5.3190 5.3190 6.0046 6.0046 6.1126 6.1126 6.7162 6.7162 k = 0.5485 0.2275 0.2118 ( 5006 PWs) bands (ev): -27.4602 -27.4602 -16.3166 -16.3166 -16.3027 -16.3027 -11.1848 -11.1848 -11.0182 -11.0182 -10.9052 -10.9052 -10.8970 -10.8970 -5.6140 -5.6140 -3.5224 -3.5224 -2.8419 -2.8419 -2.6423 -2.6423 -2.4429 -2.4429 -2.3535 -2.3535 -2.2860 -2.2860 -0.6432 -0.6432 -0.5653 -0.5653 0.2950 0.2950 5.3235 5.3235 6.0071 6.0071 6.0905 6.0905 6.7237 6.7237 k = 0.5554 0.2162 0.2118 ( 5016 PWs) bands (ev): -27.4602 -27.4602 -16.3163 -16.3163 -16.3031 -16.3031 -11.1846 -11.1846 -11.0180 -11.0180 -10.9053 -10.9053 -10.8974 -10.8974 -5.6126 -5.6126 -3.5215 -3.5215 -2.8354 -2.8354 -2.6415 -2.6415 -2.4460 -2.4460 -2.3527 -2.3527 -2.2934 -2.2934 -0.6426 -0.6426 -0.5603 -0.5603 0.2772 0.2772 5.3287 5.3287 6.0096 6.0096 6.0661 6.0661 6.7320 6.7320 k = 0.5623 0.2049 0.2118 ( 5018 PWs) bands (ev): -27.4602 -27.4602 -16.3160 -16.3160 -16.3036 -16.3036 -11.1844 -11.1844 -11.0177 -11.0177 -10.9055 -10.9055 -10.8977 -10.8977 -5.6111 -5.6111 -3.5205 -3.5205 -2.8280 -2.8280 -2.6406 -2.6406 -2.4494 -2.4494 -2.3519 -2.3519 -2.3015 -2.3015 -0.6418 -0.6418 -0.5548 -0.5548 0.2580 0.2580 5.3344 5.3344 6.0116 6.0116 6.0402 6.0402 6.7409 6.7409 k = 0.5692 0.1936 0.2118 ( 5024 PWs) bands (ev): -27.4602 -27.4602 -16.3157 -16.3157 -16.3041 -16.3041 -11.1842 -11.1842 -11.0175 -11.0175 -10.9058 -10.9058 -10.8980 -10.8980 -5.6094 -5.6094 -3.5194 -3.5194 -2.8200 -2.8200 -2.6396 -2.6396 -2.4530 -2.4530 -2.3510 -2.3510 -2.3103 -2.3103 -0.6409 -0.6409 -0.5489 -0.5489 0.2377 0.2377 5.3407 5.3407 6.0063 6.0063 6.0202 6.0202 6.7502 6.7502 k = 0.5762 0.1823 0.2118 ( 5022 PWs) bands (ev): -27.4602 -27.4602 -16.3153 -16.3153 -16.3047 -16.3047 -11.1840 -11.1840 -11.0173 -11.0173 -10.9063 -10.9063 -10.8982 -10.8982 -5.6076 -5.6076 -3.5182 -3.5182 -2.8113 -2.8113 -2.6386 -2.6386 -2.4568 -2.4568 -2.3502 -2.3502 -2.3196 -2.3196 -0.6400 -0.6400 -0.5427 -0.5427 0.2168 0.2168 5.3475 5.3475 5.9798 5.9798 6.0200 6.0200 6.7600 6.7600 k = 0.5831 0.1710 0.2118 ( 5022 PWs) bands (ev): -27.4602 -27.4602 -16.3150 -16.3150 -16.3053 -16.3053 -11.1837 -11.1837 -11.0171 -11.0171 -10.9068 -10.9068 -10.8983 -10.8983 -5.6057 -5.6057 -3.5168 -3.5168 -2.8020 -2.8020 -2.6375 -2.6375 -2.4608 -2.4608 -2.3494 -2.3494 -2.3293 -2.3293 -0.6391 -0.6391 -0.5363 -0.5363 0.1956 0.1956 5.3547 5.3547 5.9497 5.9497 6.0224 6.0224 6.7699 6.7699 k = 0.5900 0.1597 0.2118 ( 5016 PWs) bands (ev): -27.4602 -27.4602 -16.3146 -16.3146 -16.3059 -16.3059 -11.1834 -11.1834 -11.0169 -11.0169 -10.9074 -10.9074 -10.8983 -10.8983 -5.6037 -5.6037 -3.5153 -3.5153 -2.7922 -2.7922 -2.6363 -2.6363 -2.4649 -2.4649 -2.3491 -2.3491 -2.3387 -2.3387 -0.6381 -0.6381 -0.5298 -0.5298 0.1743 0.1743 5.3624 5.3624 5.9185 5.9185 6.0251 6.0251 6.7799 6.7799 k = 0.5969 0.1484 0.2118 ( 5008 PWs) bands (ev): -27.4602 -27.4602 -16.3142 -16.3142 -16.3066 -16.3066 -11.1832 -11.1832 -11.0168 -11.0168 -10.9082 -10.9082 -10.8982 -10.8982 -5.6016 -5.6016 -3.5137 -3.5137 -2.7820 -2.7820 -2.6351 -2.6351 -2.4691 -2.4691 -2.3531 -2.3531 -2.3440 -2.3440 -0.6371 -0.6371 -0.5233 -0.5233 0.1535 0.1535 5.3705 5.3705 5.8869 5.8869 6.0279 6.0279 6.7899 6.7899 k = 0.6039 0.1371 0.2118 ( 5004 PWs) bands (ev): -27.4602 -27.4602 -16.3138 -16.3138 -16.3073 -16.3073 -11.1829 -11.1829 -11.0167 -11.0167 -10.9090 -10.9090 -10.8980 -10.8980 -5.5995 -5.5995 -3.5119 -3.5119 -2.7715 -2.7715 -2.6338 -2.6338 -2.4734 -2.4734 -2.3626 -2.3626 -2.3439 -2.3439 -0.6361 -0.6361 -0.5169 -0.5169 0.1334 0.1334 5.3788 5.3788 5.8552 5.8552 6.0306 6.0306 6.7996 6.7996 k = 0.6108 0.1258 0.2118 ( 5008 PWs) bands (ev): -27.4602 -27.4602 -16.3134 -16.3134 -16.3080 -16.3080 -11.1825 -11.1825 -11.0167 -11.0167 -10.9099 -10.9099 -10.8977 -10.8977 -5.5973 -5.5973 -3.5100 -3.5100 -2.7609 -2.7609 -2.6324 -2.6324 -2.4777 -2.4777 -2.3731 -2.3731 -2.3426 -2.3426 -0.6352 -0.6352 -0.5106 -0.5106 0.1144 0.1144 5.3874 5.3874 5.8236 5.8236 6.0334 6.0334 6.8091 6.8091 k = 0.6177 0.1145 0.2118 ( 5016 PWs) bands (ev): -27.4602 -27.4602 -16.3130 -16.3130 -16.3088 -16.3088 -11.1822 -11.1822 -11.0168 -11.0168 -10.9108 -10.9108 -10.8974 -10.8974 -5.5951 -5.5951 -3.5080 -3.5080 -2.7503 -2.7503 -2.6308 -2.6308 -2.4821 -2.4821 -2.3837 -2.3837 -2.3410 -2.3410 -0.6343 -0.6343 -0.5047 -0.5047 0.0968 0.0968 5.3961 5.3961 5.7925 5.7925 6.0361 6.0361 6.8180 6.8180 k = 0.6246 0.1032 0.2118 ( 5014 PWs) bands (ev): -27.4602 -27.4602 -16.3126 -16.3126 -16.3096 -16.3096 -11.1819 -11.1819 -11.0169 -11.0169 -10.9117 -10.9117 -10.8970 -10.8970 -5.5930 -5.5930 -3.5058 -3.5058 -2.7401 -2.7401 -2.6289 -2.6289 -2.4864 -2.4864 -2.3940 -2.3940 -2.3391 -2.3391 -0.6334 -0.6334 -0.4992 -0.4992 0.0810 0.0810 5.4049 5.4049 5.7620 5.7620 6.0387 6.0387 6.8263 6.8263 k = 0.6316 0.0919 0.2118 ( 5014 PWs) bands (ev): -27.4602 -27.4602 -16.3122 -16.3122 -16.3104 -16.3104 -11.1815 -11.1815 -11.0172 -11.0172 -10.9127 -10.9127 -10.8965 -10.8965 -5.5908 -5.5908 -3.5035 -3.5035 -2.7305 -2.7305 -2.6265 -2.6265 -2.4906 -2.4906 -2.4040 -2.4040 -2.3369 -2.3369 -0.6327 -0.6327 -0.4942 -0.4942 0.0672 0.0672 5.4137 5.4137 5.7324 5.7324 6.0414 6.0414 6.8339 6.8339 k = 0.6385 0.0806 0.2118 ( 5016 PWs) bands (ev): -27.4602 -27.4602 -16.3119 -16.3119 -16.3112 -16.3112 -11.1811 -11.1811 -11.0176 -11.0176 -10.9136 -10.9136 -10.8960 -10.8960 -5.5887 -5.5887 -3.5011 -3.5011 -2.7219 -2.7219 -2.6234 -2.6234 -2.4947 -2.4947 -2.4134 -2.4134 -2.3345 -2.3345 -0.6320 -0.6320 -0.4898 -0.4898 0.0556 0.0556 5.4224 5.4224 5.7040 5.7040 6.0439 6.0439 6.8404 6.8404 k = 0.6454 0.0693 0.2118 ( 5014 PWs) bands (ev): -27.4603 -27.4603 -16.3120 -16.3120 -16.3115 -16.3115 -11.1807 -11.1807 -11.0182 -11.0182 -10.9146 -10.9146 -10.8954 -10.8954 -5.5867 -5.5867 -3.4985 -3.4985 -2.7148 -2.7148 -2.6192 -2.6192 -2.4987 -2.4987 -2.4220 -2.4220 -2.3317 -2.3317 -0.6314 -0.6314 -0.4860 -0.4860 0.0464 0.0464 5.4309 5.4309 5.6770 5.6770 6.0464 6.0464 6.8459 6.8459 k = 0.6523 0.0580 0.2118 ( 5016 PWs) bands (ev): -27.4603 -27.4603 -16.3128 -16.3128 -16.3112 -16.3112 -11.1802 -11.1802 -11.0190 -11.0190 -10.9154 -10.9154 -10.8948 -10.8948 -5.5847 -5.5847 -3.4957 -3.4957 -2.7096 -2.7096 -2.6139 -2.6139 -2.5025 -2.5025 -2.4296 -2.4296 -2.3287 -2.3287 -0.6309 -0.6309 -0.4829 -0.4829 0.0398 0.0398 5.4391 5.4391 5.6516 5.6516 6.0488 6.0488 6.8499 6.8499 k = 0.6593 0.0468 0.2118 ( 5016 PWs) bands (ev): -27.4604 -27.4604 -16.3137 -16.3137 -16.3110 -16.3110 -11.1798 -11.1798 -11.0199 -11.0199 -10.9162 -10.9162 -10.8941 -10.8941 -5.5829 -5.5829 -3.4929 -3.4929 -2.7067 -2.7067 -2.6071 -2.6071 -2.5059 -2.5059 -2.4362 -2.4362 -2.3253 -2.3253 -0.6305 -0.6305 -0.4803 -0.4803 0.0358 0.0358 5.4467 5.4467 5.6281 5.6281 6.0511 6.0511 6.8520 6.8520 k = 0.3407-0.5558 0.2381 ( 5016 PWs) bands (ev): -27.4604 -27.4604 -16.3137 -16.3137 -16.3110 -16.3110 -11.1798 -11.1798 -11.0199 -11.0199 -10.9162 -10.9162 -10.8941 -10.8941 -5.5829 -5.5829 -3.4929 -3.4929 -2.7067 -2.7067 -2.6071 -2.6071 -2.5059 -2.5059 -2.4362 -2.4362 -2.3253 -2.3253 -0.6305 -0.6305 -0.4803 -0.4803 0.0358 0.0358 5.4467 5.4467 5.6281 5.6281 6.0511 6.0511 6.8520 6.8520 k = 0.3336-0.5442 0.2381 ( 5014 PWs) bands (ev): -27.4604 -27.4604 -16.3145 -16.3145 -16.3107 -16.3107 -11.1792 -11.1792 -11.0211 -11.0211 -10.9170 -10.9170 -10.8933 -10.8933 -5.5811 -5.5811 -3.4898 -3.4898 -2.7060 -2.7060 -2.5989 -2.5989 -2.5090 -2.5090 -2.4417 -2.4417 -2.3214 -2.3214 -0.6300 -0.6300 -0.4783 -0.4783 0.0344 0.0344 5.4538 5.4538 5.6063 5.6063 6.0533 6.0533 6.8516 6.8516 k = 0.3265-0.5326 0.2381 ( 5022 PWs) bands (ev): -27.4605 -27.4605 -16.3154 -16.3154 -16.3106 -16.3106 -11.1787 -11.1787 -11.0225 -11.0225 -10.9177 -10.9177 -10.8925 -10.8925 -5.5795 -5.5795 -3.4865 -3.4865 -2.7076 -2.7076 -2.5899 -2.5899 -2.5113 -2.5113 -2.4459 -2.4459 -2.3173 -2.3173 -0.6295 -0.6295 -0.4768 -0.4768 0.0357 0.0357 5.4598 5.4598 5.5872 5.5872 6.0554 6.0554 6.8473 6.8473 k = 0.3194-0.5211 0.2381 ( 5026 PWs) bands (ev): -27.4606 -27.4606 -16.3163 -16.3163 -16.3104 -16.3104 -11.1781 -11.1781 -11.0242 -11.0242 -10.9183 -10.9183 -10.8916 -10.8916 -5.5781 -5.5781 -3.4831 -3.4831 -2.7112 -2.7112 -2.5804 -2.5804 -2.5127 -2.5127 -2.4486 -2.4486 -2.3127 -2.3127 -0.6289 -0.6289 -0.4757 -0.4757 0.0396 0.0396 5.4642 5.4642 5.5712 5.5712 6.0572 6.0572 6.8377 6.8377 k = 0.3123-0.5095 0.2381 ( 5026 PWs) bands (ev): -27.4607 -27.4607 -16.3171 -16.3171 -16.3103 -16.3103 -11.1774 -11.1774 -11.0262 -11.0262 -10.9189 -10.9189 -10.8906 -10.8906 -5.5768 -5.5768 -3.4796 -3.4796 -2.7165 -2.7165 -2.5714 -2.5714 -2.5125 -2.5125 -2.4500 -2.4500 -2.3078 -2.3078 -0.6281 -0.6281 -0.4748 -0.4748 0.0458 0.0458 5.4666 5.4666 5.5591 5.5591 6.0588 6.0588 6.8227 6.8227 k = 0.3052-0.4979 0.2381 ( 5030 PWs) bands (ev): -27.4608 -27.4608 -16.3179 -16.3179 -16.3103 -16.3103 -11.1767 -11.1767 -11.0285 -11.0285 -10.9193 -10.9193 -10.8895 -10.8895 -5.5758 -5.5758 -3.4759 -3.4759 -2.7234 -2.7234 -2.5634 -2.5634 -2.5105 -2.5105 -2.4499 -2.4499 -2.3026 -2.3026 -0.6269 -0.6269 -0.4741 -0.4741 0.0543 0.0543 5.4666 5.4666 5.5511 5.5511 6.0600 6.0600 6.8042 6.8042 k = 0.2981-0.4863 0.2381 ( 5034 PWs) bands (ev): -27.4610 -27.4610 -16.3188 -16.3188 -16.3103 -16.3103 -11.1760 -11.1760 -11.0311 -11.0311 -10.9196 -10.9196 -10.8884 -10.8884 -5.5750 -5.5750 -3.4720 -3.4720 -2.7315 -2.7315 -2.5570 -2.5570 -2.5062 -2.5062 -2.4484 -2.4484 -2.2969 -2.2969 -0.6254 -0.6254 -0.4735 -0.4735 0.0649 0.0649 5.4644 5.4644 5.5470 5.5470 6.0610 6.0610 6.7840 6.7840 k = 0.2910-0.4747 0.2381 ( 5034 PWs) bands (ev): -27.4611 -27.4611 -16.3196 -16.3196 -16.3104 -16.3104 -11.1752 -11.1752 -11.0340 -11.0340 -10.9197 -10.9197 -10.8871 -10.8871 -5.5744 -5.5744 -3.4680 -3.4680 -2.7406 -2.7406 -2.5523 -2.5523 -2.4998 -2.4998 -2.4454 -2.4454 -2.2910 -2.2910 -0.6232 -0.6232 -0.4728 -0.4728 0.0772 0.0772 5.4608 5.4608 5.5461 5.5461 6.0615 6.0615 6.7631 6.7631 k = 0.2839-0.4632 0.2381 ( 5038 PWs) bands (ev): -27.4613 -27.4613 -16.3203 -16.3203 -16.3105 -16.3105 -11.1743 -11.1743 -11.0372 -11.0372 -10.9198 -10.9198 -10.8858 -10.8858 -5.5740 -5.5740 -3.4639 -3.4639 -2.7505 -2.7505 -2.5488 -2.5488 -2.4921 -2.4921 -2.4408 -2.4408 -2.2847 -2.2847 -0.6204 -0.6204 -0.4719 -0.4719 0.0913 0.0913 5.4569 5.4569 5.5473 5.5473 6.0616 6.0616 6.7423 6.7423 k = 0.2769-0.4516 0.2381 ( 5038 PWs) bands (ev): -27.4614 -27.4614 -16.3211 -16.3211 -16.3107 -16.3107 -11.1734 -11.1734 -11.0408 -11.0408 -10.9197 -10.9197 -10.8844 -10.8844 -5.5739 -5.5739 -3.4596 -3.4596 -2.7611 -2.7611 -2.5460 -2.5460 -2.4838 -2.4838 -2.4347 -2.4347 -2.2782 -2.2782 -0.6169 -0.6169 -0.4708 -0.4708 0.1068 0.1068 5.4536 5.4536 5.5497 5.5497 6.0613 6.0613 6.7219 6.7219 k = 0.2698-0.4400 0.2381 ( 5032 PWs) bands (ev): -27.4616 -27.4616 -16.3218 -16.3218 -16.3109 -16.3109 -11.1724 -11.1724 -11.0447 -11.0447 -10.9195 -10.9195 -10.8829 -10.8829 -5.5740 -5.5740 -3.4552 -3.4552 -2.7721 -2.7721 -2.5432 -2.5432 -2.4754 -2.4754 -2.4271 -2.4271 -2.2713 -2.2713 -0.6125 -0.6125 -0.4693 -0.4693 0.1236 0.1236 5.4516 5.4516 5.5526 5.5526 6.0604 6.0604 6.7021 6.7021 k = 0.2627-0.4284 0.2381 ( 5034 PWs) bands (ev): -27.4618 -27.4618 -16.3225 -16.3225 -16.3113 -16.3113 -11.1714 -11.1714 -11.0490 -11.0490 -10.9191 -10.9191 -10.8813 -10.8813 -5.5745 -5.5745 -3.4507 -3.4507 -2.7836 -2.7836 -2.5402 -2.5402 -2.4672 -2.4672 -2.4182 -2.4182 -2.2642 -2.2642 -0.6072 -0.6072 -0.4674 -0.4674 0.1417 0.1417 5.4511 5.4511 5.5558 5.5558 6.0589 6.0589 6.6831 6.6831 k = 0.2556-0.4168 0.2381 ( 5034 PWs) bands (ev): -27.4620 -27.4620 -16.3231 -16.3231 -16.3117 -16.3117 -11.1703 -11.1703 -11.0536 -11.0536 -10.9187 -10.9187 -10.8797 -10.8797 -5.5751 -5.5751 -3.4460 -3.4460 -2.7954 -2.7954 -2.5369 -2.5369 -2.4593 -2.4593 -2.4084 -2.4084 -2.2568 -2.2568 -0.6011 -0.6011 -0.4649 -0.4649 0.1607 0.1607 5.4524 5.4524 5.5588 5.5588 6.0568 6.0568 6.6649 6.6649 k = 0.2485-0.4053 0.2381 ( 5028 PWs) bands (ev): -27.4622 -27.4622 -16.3237 -16.3237 -16.3121 -16.3121 -11.1692 -11.1692 -11.0584 -11.0584 -10.9180 -10.9180 -10.8779 -10.8779 -5.5761 -5.5761 -3.4412 -3.4412 -2.8074 -2.8074 -2.5331 -2.5331 -2.4514 -2.4514 -2.3978 -2.3978 -2.2492 -2.2492 -0.5942 -0.5942 -0.4616 -0.4616 0.1806 0.1806 5.4555 5.4555 5.5618 5.5618 6.0542 6.0542 6.6478 6.6478 k = 0.2414-0.3937 0.2381 ( 5032 PWs) bands (ev): -27.4625 -27.4625 -16.3243 -16.3243 -16.3127 -16.3127 -11.1680 -11.1680 -11.0636 -11.0636 -10.9173 -10.9173 -10.8761 -10.8761 -5.5773 -5.5773 -3.4363 -3.4363 -2.8196 -2.8196 -2.5288 -2.5288 -2.4435 -2.4435 -2.3868 -2.3868 -2.2414 -2.2414 -0.5866 -0.5866 -0.4575 -0.4575 0.2014 0.2014 5.4604 5.4604 5.5646 5.5646 6.0508 6.0508 6.6317 6.6317 k = 0.2343-0.3821 0.2381 ( 5036 PWs) bands (ev): -27.4627 -27.4627 -16.3249 -16.3249 -16.3133 -16.3133 -11.1667 -11.1667 -11.0691 -11.0691 -10.9164 -10.9164 -10.8742 -10.8742 -5.5788 -5.5788 -3.4313 -3.4313 -2.8318 -2.8318 -2.5239 -2.5239 -2.4355 -2.4355 -2.3757 -2.3757 -2.2335 -2.2335 -0.5785 -0.5785 -0.4522 -0.4522 0.2228 0.2228 5.4669 5.4669 5.5674 5.5674 6.0468 6.0468 6.6166 6.6166 k = 0.2272-0.3705 0.2381 ( 5034 PWs) bands (ev): -27.4630 -27.4630 -16.3254 -16.3254 -16.3139 -16.3139 -11.1655 -11.1655 -11.0748 -11.0748 -10.9154 -10.9154 -10.8723 -10.8723 -5.5805 -5.5805 -3.4261 -3.4261 -2.8441 -2.8441 -2.5185 -2.5185 -2.4272 -2.4272 -2.3646 -2.3646 -2.2254 -2.2254 -0.5702 -0.5702 -0.4453 -0.4453 0.2449 0.2449 5.4747 5.4747 5.5705 5.5705 6.0422 6.0422 6.6028 6.6028 k = 0.2201-0.3590 0.2381 ( 5026 PWs) bands (ev): -27.4633 -27.4633 -16.3259 -16.3259 -16.3146 -16.3146 -11.1642 -11.1642 -11.0807 -11.0807 -10.9143 -10.9143 -10.8703 -10.8703 -5.5825 -5.5825 -3.4209 -3.4209 -2.8564 -2.8564 -2.5126 -2.5126 -2.4186 -2.4186 -2.3535 -2.3535 -2.2172 -2.2172 -0.5621 -0.5621 -0.4366 -0.4366 0.2675 0.2675 5.4833 5.4833 5.5743 5.5743 6.0368 6.0368 6.5900 6.5900 k = 0.2130-0.3474 0.2381 ( 5024 PWs) bands (ev): -27.4635 -27.4635 -16.3263 -16.3263 -16.3154 -16.3154 -11.1629 -11.1629 -11.0868 -11.0868 -10.9131 -10.9131 -10.8683 -10.8683 -5.5847 -5.5847 -3.4156 -3.4156 -2.8687 -2.8687 -2.5061 -2.5061 -2.4098 -2.4098 -2.3427 -2.3427 -2.2090 -2.2090 -0.5544 -0.5544 -0.4258 -0.4258 0.2906 0.2906 5.4918 5.4918 5.5796 5.5796 6.0309 6.0309 6.5784 6.5784 k = 0.2059-0.3358 0.2381 ( 5032 PWs) bands (ev): -27.4638 -27.4638 -16.3267 -16.3267 -16.3162 -16.3162 -11.1616 -11.1616 -11.0930 -11.0930 -10.9118 -10.9118 -10.8662 -10.8662 -5.5872 -5.5872 -3.4102 -3.4102 -2.8809 -2.8809 -2.4991 -2.4991 -2.4007 -2.4007 -2.3322 -2.3322 -2.2008 -2.2008 -0.5475 -0.5475 -0.4124 -0.4124 0.3141 0.3141 5.4992 5.4992 5.5873 5.5873 6.0243 6.0243 6.5679 6.5679 k = 0.1988-0.3242 0.2381 ( 5040 PWs) bands (ev): -27.4641 -27.4641 -16.3271 -16.3271 -16.3171 -16.3171 -11.1604 -11.1604 -11.0993 -11.0993 -10.9103 -10.9103 -10.8641 -10.8641 -5.5898 -5.5898 -3.4048 -3.4048 -2.8930 -2.8930 -2.4918 -2.4918 -2.3913 -2.3913 -2.3219 -2.3219 -2.1926 -2.1926 -0.5416 -0.5416 -0.3964 -0.3964 0.3379 0.3379 5.5045 5.5045 5.5985 5.5985 6.0171 6.0171 6.5585 6.5585 k = 0.1917-0.3126 0.2381 ( 5042 PWs) bands (ev): -27.4644 -27.4644 -16.3274 -16.3274 -16.3180 -16.3180 -11.1593 -11.1593 -11.1056 -11.1056 -10.9088 -10.9088 -10.8620 -10.8620 -5.5927 -5.5927 -3.3993 -3.3993 -2.9050 -2.9050 -2.4840 -2.4840 -2.3817 -2.3817 -2.3120 -2.3120 -2.1844 -2.1844 -0.5367 -0.5367 -0.3778 -0.3778 0.3621 0.3621 5.5071 5.5071 5.6136 5.6136 6.0094 6.0094 6.5502 6.5502 k = 0.1846-0.3011 0.2381 ( 5034 PWs) bands (ev): -27.4647 -27.4647 -16.3277 -16.3277 -16.3190 -16.3190 -11.1584 -11.1584 -11.1118 -11.1118 -10.9072 -10.9072 -10.8599 -10.8599 -5.5957 -5.5957 -3.3937 -3.3937 -2.9168 -2.9168 -2.4759 -2.4759 -2.3718 -2.3718 -2.3024 -2.3024 -2.1762 -2.1762 -0.5328 -0.5328 -0.3567 -0.3567 0.3866 0.3866 5.5070 5.5070 5.6326 5.6326 6.0012 6.0012 6.5428 6.5428 k = 0.1775-0.2895 0.2381 ( 5034 PWs) bands (ev): -27.4651 -27.4651 -16.3280 -16.3280 -16.3200 -16.3200 -11.1578 -11.1578 -11.1177 -11.1177 -10.9055 -10.9055 -10.8577 -10.8577 -5.5990 -5.5990 -3.3881 -3.3881 -2.9285 -2.9285 -2.4675 -2.4675 -2.3618 -2.3618 -2.2931 -2.2931 -2.1682 -2.1682 -0.5297 -0.5297 -0.3334 -0.3334 0.4113 0.4113 5.5048 5.5048 5.6548 5.6548 5.9926 5.9926 6.5365 6.5365 k = 0.1704-0.2779 0.2381 ( 5032 PWs) bands (ev): -27.4654 -27.4654 -16.3282 -16.3282 -16.3210 -16.3210 -11.1578 -11.1578 -11.1231 -11.1231 -10.9038 -10.9038 -10.8556 -10.8556 -5.6023 -5.6023 -3.3825 -3.3825 -2.9399 -2.9399 -2.4589 -2.4589 -2.3517 -2.3517 -2.2841 -2.2841 -2.1603 -2.1603 -0.5274 -0.5274 -0.3081 -0.3081 0.4363 0.4363 5.5007 5.5007 5.6799 5.6799 5.9836 5.9836 6.5309 6.5309 k = 0.1633-0.2663 0.2381 ( 5028 PWs) bands (ev): -27.4657 -27.4657 -16.3284 -16.3284 -16.3220 -16.3220 -11.1587 -11.1587 -11.1276 -11.1276 -10.9020 -10.9020 -10.8534 -10.8534 -5.6058 -5.6058 -3.3769 -3.3769 -2.9512 -2.9512 -2.4501 -2.4501 -2.3415 -2.3415 -2.2754 -2.2754 -2.1526 -2.1526 -0.5256 -0.5256 -0.2810 -0.2810 0.4615 0.4615 5.4952 5.4952 5.7074 5.7074 5.9742 5.9742 6.5262 6.5262 k = 0.1562-0.2547 0.2381 ( 5028 PWs) bands (ev): -27.4660 -27.4660 -16.3286 -16.3286 -16.3231 -16.3231 -11.1607 -11.1607 -11.1310 -11.1310 -10.9001 -10.9001 -10.8513 -10.8513 -5.6094 -5.6094 -3.3714 -3.3714 -2.9623 -2.9623 -2.4411 -2.4411 -2.3314 -2.3314 -2.2669 -2.2669 -2.1451 -2.1451 -0.5244 -0.5244 -0.2525 -0.2525 0.4870 0.4870 5.4886 5.4886 5.7369 5.7369 5.9647 5.9647 6.5222 6.5222 k = 0.1491-0.2432 0.2381 ( 5028 PWs) bands (ev): -27.4663 -27.4663 -16.3287 -16.3287 -16.3242 -16.3242 -11.1641 -11.1641 -11.1329 -11.1329 -10.8983 -10.8983 -10.8492 -10.8492 -5.6130 -5.6130 -3.3658 -3.3658 -2.9730 -2.9730 -2.4322 -2.4322 -2.3215 -2.3215 -2.2585 -2.2585 -2.1379 -2.1379 -0.5235 -0.5235 -0.2228 -0.2228 0.5127 0.5127 5.4809 5.4809 5.7682 5.7682 5.9549 5.9549 6.5188 6.5188 k = 0.1420-0.2316 0.2381 ( 5032 PWs) bands (ev): -27.4667 -27.4667 -16.3288 -16.3288 -16.3252 -16.3252 -11.1687 -11.1687 -11.1337 -11.1337 -10.8964 -10.8964 -10.8471 -10.8471 -5.6168 -5.6168 -3.3604 -3.3604 -2.9836 -2.9836 -2.4232 -2.4232 -2.3118 -2.3118 -2.2503 -2.2503 -2.1309 -2.1309 -0.5230 -0.5230 -0.1922 -0.1922 0.5385 0.5385 5.4725 5.4725 5.8009 5.8009 5.9450 5.9450 6.5157 6.5157 k = 0.1349-0.2200 0.2381 ( 5028 PWs) bands (ev): -27.4670 -27.4670 -16.3289 -16.3289 -16.3263 -16.3263 -11.1740 -11.1740 -11.1336 -11.1336 -10.8945 -10.8945 -10.8451 -10.8451 -5.6205 -5.6205 -3.3550 -3.3550 -2.9938 -2.9938 -2.4142 -2.4142 -2.3025 -2.3025 -2.2421 -2.2421 -2.1242 -2.1242 -0.5227 -0.5227 -0.1610 -0.1610 0.5646 0.5646 5.4635 5.4635 5.8349 5.8349 5.9351 5.9351 6.5129 6.5129 k = 0.1278-0.2084 0.2381 ( 5028 PWs) bands (ev): -27.4673 -27.4673 -16.3290 -16.3290 -16.3274 -16.3274 -11.1797 -11.1797 -11.1330 -11.1330 -10.8927 -10.8927 -10.8431 -10.8431 -5.6243 -5.6243 -3.3497 -3.3497 -3.0037 -3.0037 -2.4054 -2.4054 -2.2937 -2.2937 -2.2339 -2.2339 -2.1178 -2.1178 -0.5227 -0.5227 -0.1296 -0.1296 0.5910 0.5910 5.4540 5.4540 5.8697 5.8697 5.9253 5.9253 6.5099 6.5099 k = 0.1207-0.1968 0.2381 ( 5028 PWs) bands (ev): -27.4676 -27.4676 -16.3291 -16.3291 -16.3284 -16.3284 -11.1856 -11.1856 -11.1321 -11.1321 -10.8908 -10.8908 -10.8412 -10.8412 -5.6280 -5.6280 -3.3445 -3.3445 -3.0132 -3.0132 -2.3967 -2.3967 -2.2855 -2.2855 -2.2256 -2.2256 -2.1117 -2.1117 -0.5228 -0.5228 -0.0982 -0.0982 0.6175 0.6175 5.4441 5.4441 5.9038 5.9038 5.9171 5.9171 6.5064 6.5064 k = 0.1136-0.1853 0.2381 ( 5022 PWs) bands (ev): -27.4679 -27.4679 -16.3295 -16.3295 -16.3291 -16.3291 -11.1915 -11.1915 -11.1310 -11.1310 -10.8890 -10.8890 -10.8393 -10.8393 -5.6317 -5.6317 -3.3394 -3.3394 -3.0224 -3.0224 -2.3881 -2.3881 -2.2780 -2.2780 -2.2172 -2.2172 -2.1059 -2.1059 -0.5230 -0.5230 -0.0671 -0.0671 0.6441 0.6441 5.4340 5.4340 5.9043 5.9043 5.9432 5.9432 6.5018 6.5018 k = 0.1065-0.1737 0.2381 ( 5022 PWs) bands (ev): -27.4681 -27.4681 -16.3305 -16.3305 -16.3291 -16.3291 -11.1974 -11.1974 -11.1298 -11.1298 -10.8872 -10.8872 -10.8375 -10.8375 -5.6353 -5.6353 -3.3346 -3.3346 -3.0312 -3.0312 -2.3798 -2.3798 -2.2711 -2.2711 -2.2087 -2.2087 -2.1005 -2.1005 -0.5234 -0.5234 -0.0366 -0.0366 0.6709 0.6709 5.4237 5.4237 5.8950 5.8950 5.9795 5.9795 6.4957 6.4957 k = 0.0994-0.1621 0.2381 ( 5026 PWs) bands (ev): -27.4684 -27.4684 -16.3315 -16.3315 -16.3291 -16.3291 -11.2031 -11.2031 -11.1285 -11.1285 -10.8855 -10.8855 -10.8357 -10.8357 -5.6388 -5.6388 -3.3299 -3.3299 -3.0395 -3.0395 -2.3718 -2.3718 -2.2650 -2.2650 -2.2002 -2.2002 -2.0955 -2.0955 -0.5239 -0.5239 -0.0070 -0.0070 0.6977 0.6977 5.4134 5.4134 5.8856 5.8856 6.0162 6.0162 6.4881 6.4881 k = 0.0923-0.1505 0.2381 ( 5020 PWs) bands (ev): -27.4687 -27.4687 -16.3324 -16.3324 -16.3291 -16.3291 -11.2085 -11.2085 -11.1273 -11.1273 -10.8838 -10.8838 -10.8341 -10.8341 -5.6422 -5.6422 -3.3254 -3.3254 -3.0474 -3.0474 -2.3641 -2.3641 -2.2595 -2.2595 -2.1917 -2.1917 -2.0909 -2.0909 -0.5244 -0.5244 0.0214 0.0214 0.7244 0.7244 5.4033 5.4033 5.8764 5.8764 6.0527 6.0527 6.4796 6.4796 k = 0.0852-0.1389 0.2381 ( 5020 PWs) bands (ev): -27.4689 -27.4689 -16.3333 -16.3333 -16.3290 -16.3290 -11.2138 -11.2138 -11.1260 -11.1260 -10.8823 -10.8823 -10.8325 -10.8325 -5.6454 -5.6454 -3.3211 -3.3211 -3.0548 -3.0548 -2.3567 -2.3567 -2.2547 -2.2547 -2.1834 -2.1834 -2.0867 -2.0867 -0.5249 -0.5249 0.0483 0.0483 0.7508 0.7508 5.3935 5.3935 5.8675 5.8675 6.0887 6.0887 6.4706 6.4706 k = 0.0781-0.1274 0.2381 ( 5020 PWs) bands (ev): -27.4692 -27.4692 -16.3342 -16.3342 -16.3290 -16.3290 -11.2187 -11.2187 -11.1249 -11.1249 -10.8808 -10.8808 -10.8310 -10.8310 -5.6485 -5.6485 -3.3171 -3.3171 -3.0618 -3.0618 -2.3498 -2.3498 -2.2505 -2.2505 -2.1752 -2.1752 -2.0828 -2.0828 -0.5255 -0.5255 0.0736 0.0736 0.7769 0.7769 5.3840 5.3840 5.8589 5.8589 6.1239 6.1239 6.4616 6.4616 k = 0.0710-0.1158 0.2381 ( 5024 PWs) bands (ev): -27.4694 -27.4694 -16.3350 -16.3350 -16.3290 -16.3290 -11.2233 -11.2233 -11.1237 -11.1237 -10.8794 -10.8794 -10.8296 -10.8296 -5.6514 -5.6514 -3.3134 -3.3134 -3.0682 -3.0682 -2.3433 -2.3433 -2.2468 -2.2468 -2.1675 -2.1675 -2.0793 -2.0793 -0.5261 -0.5261 0.0971 0.0971 0.8022 0.8022 5.3749 5.3749 5.8507 5.8507 6.1578 6.1578 6.4528 6.4528 k = 0.0639-0.1042 0.2381 ( 5028 PWs) bands (ev): -27.4696 -27.4696 -16.3357 -16.3357 -16.3290 -16.3290 -11.2276 -11.2276 -11.1227 -11.1227 -10.8781 -10.8781 -10.8284 -10.8284 -5.6541 -5.6541 -3.3099 -3.3099 -3.0741 -3.0741 -2.3374 -2.3374 -2.2436 -2.2436 -2.1601 -2.1601 -2.0762 -2.0762 -0.5266 -0.5266 0.1186 0.1186 0.8266 0.8266 5.3665 5.3665 5.8430 5.8430 6.1903 6.1903 6.4443 6.4443 k = 0.0568-0.0926 0.2381 ( 5026 PWs) bands (ev): -27.4698 -27.4698 -16.3364 -16.3364 -16.3289 -16.3289 -11.2314 -11.2314 -11.1217 -11.1217 -10.8769 -10.8769 -10.8272 -10.8272 -5.6565 -5.6565 -3.3068 -3.3068 -3.0794 -3.0794 -2.3319 -2.3319 -2.2409 -2.2409 -2.1532 -2.1532 -2.0734 -2.0734 -0.5272 -0.5272 0.1380 0.1380 0.8497 0.8497 5.3587 5.3587 5.8357 5.8357 6.2209 6.2209 6.4362 6.4362 k = 0.0497-0.0811 0.2381 ( 5030 PWs) bands (ev): -27.4699 -27.4699 -16.3370 -16.3370 -16.3289 -16.3289 -11.2349 -11.2349 -11.1208 -11.1208 -10.8759 -10.8759 -10.8262 -10.8262 -5.6587 -5.6587 -3.3039 -3.3039 -3.0841 -3.0841 -2.3270 -2.3270 -2.2385 -2.2385 -2.1470 -2.1470 -2.0711 -2.0711 -0.5276 -0.5276 0.1553 0.1553 0.8713 0.8713 5.3517 5.3517 5.8290 5.8290 6.2493 6.2493 6.4282 6.4282 k = 0.0426-0.0695 0.2381 ( 5032 PWs) bands (ev): -27.4701 -27.4701 -16.3375 -16.3375 -16.3288 -16.3288 -11.2379 -11.2379 -11.1201 -11.1201 -10.8750 -10.8750 -10.8253 -10.8253 -5.6607 -5.6607 -3.3015 -3.3015 -3.0883 -3.0883 -2.3226 -2.3226 -2.2366 -2.2366 -2.1415 -2.1415 -2.0690 -2.0690 -0.5281 -0.5281 0.1702 0.1702 0.8908 0.8908 5.3455 5.3455 5.8229 5.8229 6.2752 6.2752 6.4195 6.4195 k = 0.0355-0.0579 0.2381 ( 5034 PWs) bands (ev): -27.4702 -27.4702 -16.3380 -16.3380 -16.3288 -16.3288 -11.2405 -11.2405 -11.1194 -11.1194 -10.8742 -10.8742 -10.8245 -10.8245 -5.6623 -5.6623 -3.2993 -3.2993 -3.0918 -3.0918 -2.3189 -2.3189 -2.2349 -2.2349 -2.1368 -2.1368 -2.0673 -2.0673 -0.5285 -0.5285 0.1829 0.1829 0.9081 0.9081 5.3402 5.3402 5.8175 5.8175 6.2982 6.2982 6.4043 6.4043 k = 0.0284-0.0463 0.2381 ( 5032 PWs) bands (ev): -27.4703 -27.4703 -16.3383 -16.3383 -16.3288 -16.3288 -11.2427 -11.2427 -11.1189 -11.1189 -10.8735 -10.8735 -10.8239 -10.8239 -5.6637 -5.6637 -3.2976 -3.2976 -3.0947 -3.0947 -2.3158 -2.3158 -2.2336 -2.2336 -2.1328 -2.1328 -2.0659 -2.0659 -0.5288 -0.5288 0.1933 0.1933 0.9228 0.9228 5.3358 5.3358 5.8129 5.8129 6.3179 6.3179 6.3782 6.3782 k = 0.0213-0.0347 0.2381 ( 5026 PWs) bands (ev): -27.4704 -27.4704 -16.3386 -16.3386 -16.3288 -16.3288 -11.2444 -11.2444 -11.1184 -11.1184 -10.8730 -10.8730 -10.8234 -10.8234 -5.6648 -5.6648 -3.2962 -3.2962 -3.0970 -3.0970 -2.3134 -2.3134 -2.2327 -2.2327 -2.1296 -2.1296 -2.0649 -2.0649 -0.5291 -0.5291 0.2014 0.2014 0.9345 0.9345 5.3323 5.3323 5.8092 5.8092 6.3335 6.3335 6.3544 6.3544 k = 0.0142-0.0232 0.2381 ( 5020 PWs) bands (ev): -27.4704 -27.4704 -16.3388 -16.3388 -16.3287 -16.3287 -11.2456 -11.2456 -11.1181 -11.1181 -10.8726 -10.8726 -10.8230 -10.8230 -5.6656 -5.6656 -3.2952 -3.2952 -3.0986 -3.0986 -2.3116 -2.3116 -2.2320 -2.2320 -2.1273 -2.1273 -2.0641 -2.0641 -0.5293 -0.5293 0.2072 0.2072 0.9430 0.9430 5.3299 5.3299 5.8064 5.8064 6.3321 6.3321 6.3500 6.3500 k = 0.0071-0.0116 0.2381 ( 5014 PWs) bands (ev): -27.4704 -27.4704 -16.3389 -16.3389 -16.3287 -16.3287 -11.2463 -11.2463 -11.1179 -11.1179 -10.8724 -10.8724 -10.8228 -10.8228 -5.6660 -5.6660 -3.2946 -3.2946 -3.0996 -3.0996 -2.3105 -2.3105 -2.2315 -2.2315 -2.1259 -2.1259 -2.0637 -2.0637 -0.5294 -0.5294 0.2107 0.2107 0.9483 0.9483 5.3284 5.3284 5.8048 5.8048 6.3218 6.3218 6.3576 6.3576 k = 0.0000 0.0000 0.2381 ( 5008 PWs) bands (ev): -27.4704 -27.4704 -16.3390 -16.3390 -16.3287 -16.3287 -11.2465 -11.2465 -11.1178 -11.1178 -10.8723 -10.8723 -10.8227 -10.8227 -5.6662 -5.6662 -3.2944 -3.2944 -3.0999 -3.0999 -2.3102 -2.3102 -2.2314 -2.2314 -2.1254 -2.1254 -2.0635 -2.0635 -0.5294 -0.5294 0.2118 0.2118 0.9500 0.9500 5.3279 5.3279 5.8042 5.8042 6.3181 6.3181 6.3605 6.3605 k = 0.0000 0.0000 0.2381 ( 5008 PWs) bands (ev): -27.4704 -27.4704 -16.3390 -16.3390 -16.3287 -16.3287 -11.2465 -11.2465 -11.1178 -11.1178 -10.8723 -10.8723 -10.8227 -10.8227 -5.6662 -5.6662 -3.2944 -3.2944 -3.0999 -3.0999 -2.3102 -2.3102 -2.2314 -2.2314 -2.1254 -2.1254 -2.0635 -2.0635 -0.5294 -0.5294 0.2118 0.2118 0.9500 0.9500 5.3279 5.3279 5.8042 5.8042 6.3181 6.3181 6.3605 6.3605 k = 0.0117 0.0072 0.2381 ( 5010 PWs) bands (ev): -27.4704 -27.4704 -16.3389 -16.3389 -16.3287 -16.3287 -11.2462 -11.2462 -11.1179 -11.1179 -10.8724 -10.8724 -10.8229 -10.8229 -5.6660 -5.6660 -3.2974 -3.2974 -3.0968 -3.0968 -2.3103 -2.3103 -2.2318 -2.2318 -2.1257 -2.1257 -2.0641 -2.0641 -0.5298 -0.5298 0.2107 0.2107 0.9487 0.9487 5.3281 5.3281 5.8044 5.8044 6.3206 6.3206 6.3573 6.3573 k = 0.0234 0.0144 0.2381 ( 5016 PWs) bands (ev): -27.4704 -27.4704 -16.3388 -16.3388 -16.3286 -16.3286 -11.2453 -11.2453 -11.1181 -11.1181 -10.8725 -10.8725 -10.8233 -10.8233 -5.6654 -5.6654 -3.3058 -3.3058 -3.0881 -3.0881 -2.3108 -2.3108 -2.2329 -2.2329 -2.1264 -2.1264 -2.0659 -2.0659 -0.5311 -0.5311 0.2073 0.2073 0.9448 0.9448 5.3289 5.3289 5.8048 5.8048 6.3279 6.3279 6.3490 6.3490 k = 0.0351 0.0215 0.2381 ( 5022 PWs) bands (ev): -27.4703 -27.4703 -16.3386 -16.3386 -16.3286 -16.3286 -11.2437 -11.2437 -11.1185 -11.1185 -10.8727 -10.8727 -10.8241 -10.8241 -5.6645 -5.6645 -3.3184 -3.3184 -3.0750 -3.0750 -2.3115 -2.3115 -2.2347 -2.2347 -2.1276 -2.1276 -2.0688 -2.0688 -0.5331 -0.5331 0.2018 0.2018 0.9384 0.9384 5.3301 5.3301 5.8055 5.8055 6.3329 6.3329 6.3444 6.3444 k = 0.0469 0.0287 0.2381 ( 5026 PWs) bands (ev): -27.4703 -27.4703 -16.3382 -16.3382 -16.3284 -16.3284 -11.2416 -11.2416 -11.1189 -11.1189 -10.8730 -10.8730 -10.8251 -10.8251 -5.6632 -5.6632 -3.3338 -3.3338 -3.0590 -3.0590 -2.3125 -2.3125 -2.2373 -2.2373 -2.1292 -2.1292 -2.0729 -2.0729 -0.5359 -0.5359 0.1940 0.1940 0.9296 0.9296 5.3318 5.3318 5.8063 5.8063 6.3202 6.3202 6.3605 6.3605 k = 0.0586 0.0359 0.2381 ( 5028 PWs) bands (ev): -27.4701 -27.4701 -16.3378 -16.3378 -16.3283 -16.3283 -11.2389 -11.2389 -11.1196 -11.1196 -10.8734 -10.8734 -10.8265 -10.8265 -5.6615 -5.6615 -3.3508 -3.3508 -3.0410 -3.0410 -2.3138 -2.3138 -2.2407 -2.2407 -2.1313 -2.1313 -2.0781 -2.0781 -0.5394 -0.5394 0.1840 0.1840 0.9185 0.9185 5.3339 5.3339 5.8072 5.8072 6.3050 6.3050 6.3826 6.3826 k = 0.0703 0.0431 0.2381 ( 5024 PWs) bands (ev): -27.4700 -27.4700 -16.3373 -16.3373 -16.3281 -16.3281 -11.2355 -11.2355 -11.1203 -11.1203 -10.8739 -10.8739 -10.8281 -10.8281 -5.6596 -5.6596 -3.3688 -3.3688 -3.0219 -3.0219 -2.3154 -2.3154 -2.2448 -2.2448 -2.1339 -2.1339 -2.0843 -2.0843 -0.5435 -0.5435 0.1720 0.1720 0.9053 0.9053 5.3363 5.3363 5.8082 5.8082 6.2894 6.2894 6.4080 6.4080 k = 0.0820 0.0503 0.2381 ( 5014 PWs) bands (ev): -27.4698 -27.4698 -16.3367 -16.3367 -16.3278 -16.3278 -11.2317 -11.2317 -11.1211 -11.1211 -10.8745 -10.8745 -10.8299 -10.8299 -5.6573 -5.6573 -3.3872 -3.3872 -3.0022 -3.0022 -2.3174 -2.3174 -2.2497 -2.2497 -2.1368 -2.1368 -2.0915 -2.0915 -0.5483 -0.5483 0.1578 0.1578 0.8903 0.8903 5.3389 5.3389 5.8095 5.8095 6.2742 6.2742 6.4344 6.4344 k = 0.0937 0.0574 0.2381 ( 5008 PWs) bands (ev): -27.4696 -27.4696 -16.3361 -16.3361 -16.3276 -16.3276 -11.2272 -11.2272 -11.1221 -11.1221 -10.8751 -10.8751 -10.8320 -10.8320 -5.6548 -5.6548 -3.4056 -3.4056 -2.9824 -2.9824 -2.3196 -2.3196 -2.2553 -2.2553 -2.1402 -2.1402 -2.0996 -2.0996 -0.5535 -0.5535 0.1417 0.1417 0.8736 0.8736 5.3416 5.3416 5.8112 5.8112 6.2595 6.2595 6.4598 6.4598 k = 0.1054 0.0646 0.2381 ( 5006 PWs) bands (ev): -27.4694 -27.4694 -16.3353 -16.3353 -16.3272 -16.3272 -11.2223 -11.2223 -11.1231 -11.1231 -10.8758 -10.8758 -10.8344 -10.8344 -5.6521 -5.6521 -3.4237 -3.4237 -2.9627 -2.9627 -2.3222 -2.3222 -2.2618 -2.2618 -2.1439 -2.1439 -2.1085 -2.1085 -0.5593 -0.5593 0.1238 0.1238 0.8555 0.8555 5.3442 5.3442 5.8135 5.8135 6.2457 6.2457 6.4836 6.4836 k = 0.1171 0.0718 0.2381 ( 5009 PWs) bands (ev): -27.4691 -27.4691 -16.3346 -16.3346 -16.3269 -16.3269 -11.2169 -11.2169 -11.1243 -11.1243 -10.8766 -10.8766 -10.8369 -10.8369 -5.6493 -5.6493 -3.4413 -3.4413 -2.9433 -2.9433 -2.3251 -2.3251 -2.2691 -2.2691 -2.1481 -2.1481 -2.1181 -2.1181 -0.5654 -0.5654 0.1040 0.1040 0.8362 0.8362 5.3465 5.3465 5.8167 5.8167 6.2327 6.2327 6.5060 6.5060 k = 0.1288 0.0790 0.2381 ( 4998 PWs) bands (ev): -27.4689 -27.4689 -16.3337 -16.3337 -16.3265 -16.3265 -11.2111 -11.2111 -11.1255 -11.1255 -10.8775 -10.8775 -10.8396 -10.8396 -5.6463 -5.6463 -3.4581 -3.4581 -2.9244 -2.9244 -2.3285 -2.3285 -2.2771 -2.2771 -2.1526 -2.1526 -2.1282 -2.1282 -0.5718 -0.5718 0.0825 0.0825 0.8159 0.8159 5.3485 5.3485 5.8209 5.8209 6.2208 6.2208 6.5272 6.5272 k = 0.1406 0.0862 0.2381 ( 5000 PWs) bands (ev): -27.4686 -27.4686 -16.3328 -16.3328 -16.3260 -16.3260 -11.2049 -11.2049 -11.1268 -11.1268 -10.8784 -10.8784 -10.8424 -10.8424 -5.6432 -5.6432 -3.4742 -3.4742 -2.9062 -2.9062 -2.3323 -2.3323 -2.2858 -2.2858 -2.1577 -2.1577 -2.1385 -2.1385 -0.5783 -0.5783 0.0595 0.0595 0.7949 0.7949 5.3500 5.3500 5.8262 5.8262 6.2099 6.2099 6.5474 6.5474 k = 0.1523 0.0933 0.2381 ( 4999 PWs) bands (ev): -27.4683 -27.4683 -16.3319 -16.3319 -16.3255 -16.3255 -11.1984 -11.1984 -11.1281 -11.1281 -10.8794 -10.8794 -10.8454 -10.8454 -5.6401 -5.6401 -3.4894 -3.4894 -2.8888 -2.8888 -2.3369 -2.3369 -2.2951 -2.2951 -2.1634 -2.1634 -2.1488 -2.1488 -0.5850 -0.5850 0.0351 0.0351 0.7734 0.7734 5.3509 5.3509 5.8327 5.8327 6.2000 6.2000 6.5666 6.5666 k = 0.1640 0.1005 0.2381 ( 4993 PWs) bands (ev): -27.4680 -27.4680 -16.3310 -16.3310 -16.3249 -16.3249 -11.1917 -11.1917 -11.1294 -11.1294 -10.8804 -10.8804 -10.8485 -10.8485 -5.6370 -5.6370 -3.5034 -3.5034 -2.8723 -2.8723 -2.3423 -2.3423 -2.3047 -2.3047 -2.1703 -2.1703 -2.1583 -2.1583 -0.5916 -0.5916 0.0095 0.0095 0.7515 0.7515 5.3512 5.3512 5.8403 5.8403 6.1911 6.1911 6.5847 6.5847 k = 0.1757 0.1077 0.2381 ( 5000 PWs) bands (ev): -27.4676 -27.4676 -16.3301 -16.3301 -16.3243 -16.3243 -11.1848 -11.1848 -11.1306 -11.1306 -10.8815 -10.8815 -10.8517 -10.8517 -5.6339 -5.6339 -3.5164 -3.5164 -2.8568 -2.8568 -2.3491 -2.3491 -2.3143 -2.3143 -2.1791 -2.1791 -2.1663 -2.1663 -0.5982 -0.5982 -0.0173 -0.0173 0.7294 0.7294 5.3510 5.3510 5.8489 5.8489 6.1832 6.1832 6.6017 6.6017 k = 0.1874 0.1149 0.2381 ( 5000 PWs) bands (ev): -27.4673 -27.4673 -16.3292 -16.3292 -16.3235 -16.3235 -11.1780 -11.1780 -11.1316 -11.1316 -10.8827 -10.8827 -10.8549 -10.8549 -5.6310 -5.6310 -3.5283 -3.5283 -2.8424 -2.8424 -2.3577 -2.3577 -2.3233 -2.3233 -2.1892 -2.1892 -2.1730 -2.1730 -0.6046 -0.6046 -0.0449 -0.0449 0.7073 0.7073 5.3502 5.3502 5.8584 5.8584 6.1763 6.1763 6.6175 6.6175 k = 0.1991 0.1221 0.2381 ( 4995 PWs) bands (ev): -27.4670 -27.4670 -16.3283 -16.3283 -16.3227 -16.3227 -11.1714 -11.1714 -11.1320 -11.1320 -10.8839 -10.8839 -10.8581 -10.8581 -5.6281 -5.6281 -3.5388 -3.5388 -2.8291 -2.8291 -2.3685 -2.3685 -2.3313 -2.3313 -2.2000 -2.2000 -2.1790 -2.1790 -0.6108 -0.6108 -0.0732 -0.0732 0.6853 0.6853 5.3489 5.3489 5.8685 5.8685 6.1703 6.1703 6.6319 6.6319 k = 0.2108 0.1292 0.2381 ( 4993 PWs) bands (ev): -27.4666 -27.4666 -16.3275 -16.3275 -16.3218 -16.3218 -11.1656 -11.1656 -11.1317 -11.1317 -10.8852 -10.8852 -10.8613 -10.8613 -5.6255 -5.6255 -3.5482 -3.5482 -2.8171 -2.8171 -2.3814 -2.3814 -2.3382 -2.3382 -2.2110 -2.2110 -2.1847 -2.1847 -0.6167 -0.6167 -0.1021 -0.1021 0.6636 0.6636 5.3471 5.3471 5.8791 5.8791 6.1652 6.1652 6.6449 6.6449 k = 0.2225 0.1364 0.2381 ( 4992 PWs) bands (ev): -27.4662 -27.4662 -16.3268 -16.3268 -16.3208 -16.3208 -11.1612 -11.1612 -11.1299 -11.1299 -10.8865 -10.8865 -10.8644 -10.8644 -5.6231 -5.6231 -3.5562 -3.5562 -2.8064 -2.8064 -2.3961 -2.3961 -2.3443 -2.3443 -2.2218 -2.2218 -2.1902 -2.1902 -0.6222 -0.6222 -0.1314 -0.1314 0.6421 0.6421 5.3451 5.3451 5.8898 5.8898 6.1610 6.1610 6.6564 6.6564 k = 0.2343 0.1436 0.2381 ( 4995 PWs) bands (ev): -27.4659 -27.4659 -16.3261 -16.3261 -16.3197 -16.3197 -11.1585 -11.1585 -11.1263 -11.1263 -10.8879 -10.8879 -10.8674 -10.8674 -5.6209 -5.6209 -3.5630 -3.5630 -2.7969 -2.7969 -2.4121 -2.4121 -2.3500 -2.3500 -2.2324 -2.2324 -2.1957 -2.1957 -0.6273 -0.6273 -0.1608 -0.1608 0.6211 0.6211 5.3428 5.3428 5.9005 5.9005 6.1575 6.1575 6.6664 6.6664 k = 0.2460 0.1508 0.2381 ( 4993 PWs) bands (ev): -27.4655 -27.4655 -16.3254 -16.3254 -16.3186 -16.3186 -11.1575 -11.1575 -11.1210 -11.1210 -10.8893 -10.8893 -10.8704 -10.8704 -5.6189 -5.6189 -3.5684 -3.5684 -2.7889 -2.7889 -2.4290 -2.4290 -2.3554 -2.3554 -2.2427 -2.2427 -2.2010 -2.2010 -0.6320 -0.6320 -0.1903 -0.1903 0.6006 0.6006 5.3404 5.3404 5.9111 5.9111 6.1548 6.1548 6.6749 6.6749 k = 0.2577 0.1580 0.2381 ( 4987 PWs) bands (ev): -27.4651 -27.4651 -16.3248 -16.3248 -16.3174 -16.3174 -11.1578 -11.1578 -11.1145 -11.1145 -10.8908 -10.8908 -10.8731 -10.8731 -5.6173 -5.6173 -3.5727 -3.5727 -2.7822 -2.7822 -2.4466 -2.4466 -2.3606 -2.3606 -2.2527 -2.2527 -2.2063 -2.2063 -0.6362 -0.6362 -0.2195 -0.2195 0.5807 0.5807 5.3378 5.3378 5.9213 5.9213 6.1527 6.1527 6.6820 6.6820 k = 0.2694 0.1652 0.2381 ( 4990 PWs) bands (ev): -27.4647 -27.4647 -16.3242 -16.3242 -16.3162 -16.3162 -11.1588 -11.1588 -11.1073 -11.1073 -10.8923 -10.8923 -10.8757 -10.8757 -5.6159 -5.6159 -3.5756 -3.5756 -2.7771 -2.7771 -2.4644 -2.4644 -2.3657 -2.3657 -2.2624 -2.2624 -2.2113 -2.2113 -0.6399 -0.6399 -0.2485 -0.2485 0.5613 0.5613 5.3353 5.3353 5.9309 5.9309 6.1513 6.1513 6.6876 6.6876 k = 0.2811 0.1723 0.2381 ( 4985 PWs) bands (ev): -27.4644 -27.4644 -16.3236 -16.3236 -16.3150 -16.3150 -11.1603 -11.1603 -11.0998 -11.0998 -10.8938 -10.8938 -10.8781 -10.8781 -5.6148 -5.6148 -3.5774 -3.5774 -2.7734 -2.7734 -2.4823 -2.4823 -2.3707 -2.3707 -2.2717 -2.2717 -2.2163 -2.2163 -0.6431 -0.6431 -0.2770 -0.2770 0.5427 0.5427 5.3327 5.3327 5.9401 5.9401 6.1504 6.1504 6.6918 6.6918 k = 0.2928 0.1795 0.2381 ( 4982 PWs) bands (ev): -27.4640 -27.4640 -16.3231 -16.3231 -16.3138 -16.3138 -11.1621 -11.1621 -11.0922 -11.0922 -10.8953 -10.8953 -10.8803 -10.8803 -5.6140 -5.6140 -3.5781 -3.5781 -2.7712 -2.7712 -2.4999 -2.4999 -2.3756 -2.3756 -2.2806 -2.2806 -2.2210 -2.2210 -0.6458 -0.6458 -0.3048 -0.3048 0.5248 0.5248 5.3302 5.3302 5.9485 5.9485 6.1500 6.1500 6.6949 6.6949 k = 0.3045 0.1867 0.2381 ( 4988 PWs) bands (ev): -27.4636 -27.4636 -16.3226 -16.3226 -16.3126 -16.3126 -11.1640 -11.1640 -11.0847 -11.0847 -10.8968 -10.8968 -10.8823 -10.8823 -5.6134 -5.6134 -3.5778 -3.5778 -2.7705 -2.7705 -2.5171 -2.5171 -2.3804 -2.3804 -2.2891 -2.2891 -2.2256 -2.2256 -0.6481 -0.6481 -0.3319 -0.3319 0.5076 0.5076 5.3278 5.3278 5.9563 5.9563 6.1501 6.1501 6.6969 6.6969 k = 0.3162 0.1939 0.2381 ( 4991 PWs) bands (ev): -27.4633 -27.4633 -16.3221 -16.3221 -16.3114 -16.3114 -11.1660 -11.1660 -11.0773 -11.0773 -10.8982 -10.8982 -10.8841 -10.8841 -5.6131 -5.6131 -3.5764 -3.5764 -2.7713 -2.7713 -2.5335 -2.5335 -2.3852 -2.3852 -2.2973 -2.2973 -2.2299 -2.2299 -0.6499 -0.6499 -0.3581 -0.3581 0.4912 0.4912 5.3255 5.3255 5.9633 5.9633 6.1506 6.1506 6.6979 6.6979 k = 0.3280 0.2011 0.2381 ( 4991 PWs) bands (ev): -27.4630 -27.4630 -16.3216 -16.3216 -16.3103 -16.3103 -11.1680 -11.1680 -11.0702 -11.0702 -10.8995 -10.8995 -10.8857 -10.8857 -5.6131 -5.6131 -3.5743 -3.5743 -2.7737 -2.7737 -2.5490 -2.5490 -2.3899 -2.3899 -2.3050 -2.3050 -2.2340 -2.2340 -0.6512 -0.6512 -0.3833 -0.3833 0.4757 0.4757 5.3234 5.3234 5.9695 5.9695 6.1514 6.1514 6.6982 6.6982 k = 0.3397 0.2082 0.2381 ( 4993 PWs) bands (ev): -27.4626 -27.4626 -16.3212 -16.3212 -16.3092 -16.3092 -11.1700 -11.1700 -11.0635 -11.0635 -10.9007 -10.9007 -10.8872 -10.8872 -5.6132 -5.6132 -3.5713 -3.5713 -2.7774 -2.7774 -2.5634 -2.5634 -2.3944 -2.3944 -2.3123 -2.3123 -2.2378 -2.2378 -0.6521 -0.6521 -0.4074 -0.4074 0.4611 0.4611 5.3213 5.3213 5.9750 5.9750 6.1525 6.1525 6.6980 6.6980 k = 0.3514 0.2154 0.2381 ( 4998 PWs) bands (ev): -27.4623 -27.4623 -16.3207 -16.3207 -16.3081 -16.3081 -11.1719 -11.1719 -11.0572 -11.0572 -10.9017 -10.9017 -10.8885 -10.8885 -5.6135 -5.6135 -3.5678 -3.5678 -2.7825 -2.7825 -2.5766 -2.5766 -2.3988 -2.3988 -2.3192 -2.3192 -2.2414 -2.2414 -0.6527 -0.6527 -0.4303 -0.4303 0.4473 0.4473 5.3195 5.3195 5.9797 5.9797 6.1540 6.1540 6.6973 6.6973 k = 0.3631 0.2226 0.2381 ( 4997 PWs) bands (ev): -27.4621 -27.4621 -16.3203 -16.3203 -16.3071 -16.3071 -11.1738 -11.1738 -11.0513 -11.0513 -10.9026 -10.9026 -10.8897 -10.8897 -5.6139 -5.6139 -3.5638 -3.5638 -2.7887 -2.7887 -2.5884 -2.5884 -2.4029 -2.4029 -2.3256 -2.3256 -2.2448 -2.2448 -0.6529 -0.6529 -0.4519 -0.4519 0.4345 0.4345 5.3177 5.3177 5.9836 5.9836 6.1556 6.1556 6.6965 6.6965 k = 0.3748 0.2298 0.2381 ( 4998 PWs) bands (ev): -27.4618 -27.4618 -16.3199 -16.3199 -16.3062 -16.3062 -11.1756 -11.1756 -11.0459 -11.0459 -10.9033 -10.9033 -10.8907 -10.8907 -5.6145 -5.6145 -3.5595 -3.5595 -2.7959 -2.7959 -2.5989 -2.5989 -2.4069 -2.4069 -2.3315 -2.3315 -2.2478 -2.2478 -0.6528 -0.6528 -0.4721 -0.4721 0.4226 0.4226 5.3161 5.3161 5.9868 5.9868 6.1574 6.1574 6.6957 6.6957 k = 0.3865 0.2370 0.2381 ( 5000 PWs) bands (ev): -27.4615 -27.4615 -16.3196 -16.3196 -16.3053 -16.3053 -11.1773 -11.1773 -11.0410 -11.0410 -10.9039 -10.9039 -10.8916 -10.8916 -5.6151 -5.6151 -3.5549 -3.5549 -2.8038 -2.8038 -2.6081 -2.6081 -2.4107 -2.4107 -2.3368 -2.3368 -2.2506 -2.2506 -0.6524 -0.6524 -0.4908 -0.4908 0.4117 0.4117 5.3146 5.3146 5.9891 5.9891 6.1594 6.1594 6.6950 6.6950 k = 0.3982 0.2441 0.2381 ( 4992 PWs) bands (ev): -27.4613 -27.4613 -16.3192 -16.3192 -16.3045 -16.3045 -11.1788 -11.1788 -11.0366 -11.0366 -10.9042 -10.9042 -10.8924 -10.8924 -5.6157 -5.6157 -3.5503 -3.5503 -2.8120 -2.8120 -2.6161 -2.6161 -2.4141 -2.4141 -2.3417 -2.3417 -2.2530 -2.2530 -0.6518 -0.6518 -0.5079 -0.5079 0.4018 0.4018 5.3133 5.3133 5.9908 5.9908 6.1615 6.1615 6.6947 6.6947 k = 0.4099 0.2513 0.2381 ( 4985 PWs) bands (ev): -27.4611 -27.4611 -16.3189 -16.3189 -16.3038 -16.3038 -11.1802 -11.1802 -11.0327 -11.0327 -10.9045 -10.9045 -10.8931 -10.8931 -5.6164 -5.6164 -3.5457 -3.5457 -2.8202 -2.8202 -2.6230 -2.6230 -2.4173 -2.4173 -2.3460 -2.3460 -2.2552 -2.2552 -0.6511 -0.6511 -0.5235 -0.5235 0.3929 0.3929 5.3121 5.3121 5.9916 5.9916 6.1637 6.1637 6.6948 6.6948 k = 0.4217 0.2585 0.2381 ( 4979 PWs) bands (ev): -27.4609 -27.4609 -16.3186 -16.3186 -16.3032 -16.3032 -11.1815 -11.1815 -11.0293 -11.0293 -10.9047 -10.9047 -10.8937 -10.8937 -5.6170 -5.6170 -3.5414 -3.5414 -2.8283 -2.8283 -2.6288 -2.6288 -2.4202 -2.4202 -2.3497 -2.3497 -2.2571 -2.2571 -0.6502 -0.6502 -0.5374 -0.5374 0.3850 0.3850 5.3111 5.3111 5.9918 5.9918 6.1660 6.1660 6.6955 6.6955 k = 0.4334 0.2657 0.2381 ( 4975 PWs) bands (ev): -27.4607 -27.4607 -16.3183 -16.3183 -16.3026 -16.3026 -11.1826 -11.1826 -11.0265 -11.0265 -10.9048 -10.9048 -10.8941 -10.8941 -5.6175 -5.6175 -3.5374 -3.5374 -2.8359 -2.8359 -2.6337 -2.6337 -2.4228 -2.4228 -2.3529 -2.3529 -2.2587 -2.2587 -0.6492 -0.6492 -0.5495 -0.5495 0.3782 0.3782 5.3101 5.3101 5.9912 5.9912 6.1683 6.1683 6.6969 6.6969 k = 0.4451 0.2729 0.2381 ( 4974 PWs) bands (ev): -27.4606 -27.4606 -16.3181 -16.3181 -16.3022 -16.3022 -11.1835 -11.1835 -11.0241 -11.0241 -10.9049 -10.9049 -10.8945 -10.8945 -5.6180 -5.6180 -3.5339 -3.5339 -2.8427 -2.8427 -2.6378 -2.6378 -2.4250 -2.4250 -2.3555 -2.3555 -2.2599 -2.2599 -0.6483 -0.6483 -0.5597 -0.5597 0.3724 0.3724 5.3093 5.3093 5.9899 5.9899 6.1707 6.1707 6.6990 6.6990 k = 0.4568 0.2800 0.2381 ( 4968 PWs) bands (ev): -27.4604 -27.4604 -16.3179 -16.3179 -16.3018 -16.3018 -11.1842 -11.1842 -11.0221 -11.0221 -10.9050 -10.9050 -10.8948 -10.8948 -5.6183 -5.6183 -3.5310 -3.5310 -2.8486 -2.8486 -2.6410 -2.6410 -2.4269 -2.4269 -2.3575 -2.3575 -2.2609 -2.2609 -0.6475 -0.6475 -0.5679 -0.5679 0.3677 0.3677 5.3086 5.3086 5.9880 5.9880 6.1731 6.1731 6.7019 6.7019 k = 0.4685 0.2872 0.2381 ( 4967 PWs) bands (ev): -27.4603 -27.4603 -16.3177 -16.3177 -16.3016 -16.3016 -11.1847 -11.1847 -11.0206 -11.0206 -10.9050 -10.9050 -10.8951 -10.8951 -5.6185 -5.6185 -3.5287 -3.5287 -2.8534 -2.8534 -2.6435 -2.6435 -2.4284 -2.4284 -2.3588 -2.3588 -2.2615 -2.2615 -0.6469 -0.6469 -0.5741 -0.5741 0.3641 0.3641 5.3081 5.3081 5.9856 5.9856 6.1755 6.1755 6.7056 6.7056 k = 0.4802 0.2944 0.2381 ( 4966 PWs) bands (ev): -27.4603 -27.4603 -16.3176 -16.3176 -16.3014 -16.3014 -11.1850 -11.1850 -11.0195 -11.0195 -10.9052 -10.9052 -10.8953 -10.8953 -5.6186 -5.6186 -3.5270 -3.5270 -2.8571 -2.8571 -2.6453 -2.6453 -2.4296 -2.4296 -2.3595 -2.3595 -2.2619 -2.2619 -0.6467 -0.6467 -0.5780 -0.5780 0.3616 0.3616 5.3076 5.3076 5.9826 5.9826 6.1779 6.1779 6.7100 6.7100 k = 0.4919 0.3016 0.2381 ( 4966 PWs) bands (ev): -27.4603 -27.4603 -16.3175 -16.3175 -16.3014 -16.3014 -11.1851 -11.1851 -11.0188 -11.0188 -10.9054 -10.9054 -10.8954 -10.8954 -5.6186 -5.6186 -3.5261 -3.5261 -2.8595 -2.8595 -2.6465 -2.6465 -2.4303 -2.4303 -2.3596 -2.3596 -2.2619 -2.2619 -0.6469 -0.6469 -0.5797 -0.5797 0.3601 0.3601 5.3073 5.3073 5.9792 5.9792 6.1804 6.1804 6.7151 6.7151 k = 0.5000 0.3065-0.0262 ( 4990 PWs) bands (ev): -27.4603 -27.4603 -16.3130 -16.3130 -16.3059 -16.3059 -11.1772 -11.1772 -11.0039 -11.0039 -10.9288 -10.9288 -10.8969 -10.8969 -5.6066 -5.6066 -3.5443 -3.5443 -2.7517 -2.7517 -2.5996 -2.5996 -2.5566 -2.5566 -2.3844 -2.3844 -2.3100 -2.3100 -0.6503 -0.6503 -0.5147 -0.5147 0.3684 0.3684 5.3611 5.3611 5.5690 5.5690 6.2886 6.2886 7.0311 7.0311 k = 0.5071 0.2950-0.0262 ( 4993 PWs) bands (ev): -27.4603 -27.4603 -16.3129 -16.3129 -16.3060 -16.3060 -11.1772 -11.1772 -11.0039 -11.0039 -10.9288 -10.9288 -10.8969 -10.8969 -5.6065 -5.6065 -3.5442 -3.5442 -2.7515 -2.7515 -2.5994 -2.5994 -2.5566 -2.5566 -2.3848 -2.3848 -2.3101 -2.3101 -0.6502 -0.6502 -0.5145 -0.5145 0.3669 0.3669 5.3614 5.3614 5.5698 5.5698 6.2870 6.2870 7.0350 7.0350 k = 0.5142 0.2834-0.0262 ( 4989 PWs) bands (ev): -27.4603 -27.4603 -16.3129 -16.3129 -16.3061 -16.3061 -11.1772 -11.1772 -11.0039 -11.0039 -10.9287 -10.9287 -10.8970 -10.8970 -5.6062 -5.6062 -3.5438 -3.5438 -2.7508 -2.7508 -2.5987 -2.5987 -2.5567 -2.5567 -2.3863 -2.3863 -2.3101 -2.3101 -0.6500 -0.6500 -0.5139 -0.5139 0.3623 0.3623 5.3621 5.3621 5.5722 5.5722 6.2824 6.2824 7.0464 7.0464 k = 0.5213 0.2719-0.0262 ( 4989 PWs) bands (ev): -27.4603 -27.4603 -16.3127 -16.3127 -16.3062 -16.3062 -11.1772 -11.1772 -11.0038 -11.0038 -10.9285 -10.9285 -10.8972 -10.8972 -5.6058 -5.6058 -3.5433 -3.5433 -2.7497 -2.7497 -2.5975 -2.5975 -2.5569 -2.5569 -2.3886 -2.3886 -2.3101 -2.3101 -0.6497 -0.6497 -0.5129 -0.5129 0.3547 0.3547 5.3633 5.3633 5.5761 5.5761 6.2747 6.2747 7.0642 7.0642 k = 0.5283 0.2603-0.0262 ( 4989 PWs) bands (ev): -27.4603 -27.4603 -16.3126 -16.3126 -16.3064 -16.3064 -11.1772 -11.1772 -11.0038 -11.0038 -10.9283 -10.9283 -10.8975 -10.8975 -5.6052 -5.6052 -3.5426 -3.5426 -2.7481 -2.7481 -2.5959 -2.5959 -2.5572 -2.5572 -2.3919 -2.3919 -2.3102 -2.3102 -0.6492 -0.6492 -0.5115 -0.5115 0.3444 0.3444 5.3649 5.3649 5.5816 5.5816 6.2640 6.2640 7.0830 7.0830 k = 0.5354 0.2488-0.0262 ( 4979 PWs) bands (ev): -27.4602 -27.4602 -16.3124 -16.3124 -16.3067 -16.3067 -11.1772 -11.1772 -11.0037 -11.0037 -10.9281 -10.9281 -10.8978 -10.8978 -5.6044 -5.6044 -3.5417 -3.5417 -2.7462 -2.7462 -2.5939 -2.5939 -2.5574 -2.5574 -2.3959 -2.3959 -2.3103 -2.3103 -0.6486 -0.6486 -0.5097 -0.5097 0.3314 0.3314 5.3671 5.3671 5.5885 5.5885 6.2507 6.2507 7.0858 7.0858 k = 0.5425 0.2372-0.0262 ( 4985 PWs) bands (ev): -27.4602 -27.4602 -16.3121 -16.3121 -16.3070 -16.3070 -11.1772 -11.1772 -11.0036 -11.0036 -10.9278 -10.9278 -10.8982 -10.8982 -5.6035 -5.6035 -3.5406 -3.5406 -2.7438 -2.7438 -2.5916 -2.5916 -2.5576 -2.5576 -2.4007 -2.4007 -2.3105 -2.3105 -0.6479 -0.6479 -0.5076 -0.5076 0.3161 0.3161 5.3698 5.3698 5.5966 5.5966 6.2348 6.2348 7.0752 7.0752 k = 0.5496 0.2256-0.0262 ( 4985 PWs) bands (ev): -27.4602 -27.4602 -16.3119 -16.3119 -16.3075 -16.3075 -11.1773 -11.1773 -11.0036 -11.0036 -10.9274 -10.9274 -10.8987 -10.8987 -5.6024 -5.6024 -3.5393 -3.5393 -2.7410 -2.7410 -2.5890 -2.5890 -2.5578 -2.5578 -2.4062 -2.4062 -2.3108 -2.3108 -0.6471 -0.6471 -0.5052 -0.5052 0.2987 0.2987 5.3729 5.3729 5.6059 5.6059 6.2166 6.2166 7.0600 7.0600 k = 0.5567 0.2141-0.0262 ( 4989 PWs) bands (ev): -27.4602 -27.4602 -16.3116 -16.3116 -16.3079 -16.3079 -11.1773 -11.1773 -11.0036 -11.0036 -10.9270 -10.9270 -10.8992 -10.8992 -5.6012 -5.6012 -3.5379 -3.5379 -2.7378 -2.7378 -2.5864 -2.5864 -2.5578 -2.5578 -2.4121 -2.4121 -2.3110 -2.3110 -0.6463 -0.6463 -0.5026 -0.5026 0.2795 0.2795 5.3765 5.3765 5.6162 5.6162 6.1963 6.1963 7.0422 7.0422 k = 0.5638 0.2025-0.0262 ( 4993 PWs) bands (ev): -27.4602 -27.4602 -16.3112 -16.3112 -16.3084 -16.3084 -11.1773 -11.1773 -11.0036 -11.0036 -10.9265 -10.9265 -10.8997 -10.8997 -5.5999 -5.5999 -3.5364 -3.5364 -2.7343 -2.7343 -2.5838 -2.5838 -2.5576 -2.5576 -2.4184 -2.4184 -2.3114 -2.3114 -0.6453 -0.6453 -0.4997 -0.4997 0.2589 0.2589 5.3806 5.3806 5.6275 5.6275 6.1742 6.1742 7.0224 7.0224 k = 0.5708 0.1910-0.0262 ( 4997 PWs) bands (ev): -27.4602 -27.4602 -16.3109 -16.3109 -16.3090 -16.3090 -11.1773 -11.1773 -11.0036 -11.0036 -10.9260 -10.9260 -10.9003 -10.9003 -5.5984 -5.5984 -3.5348 -3.5348 -2.7305 -2.7305 -2.5815 -2.5815 -2.5571 -2.5571 -2.4248 -2.4248 -2.3118 -2.3118 -0.6444 -0.6444 -0.4968 -0.4968 0.2372 0.2372 5.3851 5.3851 5.6395 5.6395 6.1506 6.1506 7.0010 7.0010 k = 0.5779 0.1794-0.0262 ( 4993 PWs) bands (ev): -27.4602 -27.4602 -16.3105 -16.3105 -16.3096 -16.3096 -11.1774 -11.1774 -11.0037 -11.0037 -10.9253 -10.9253 -10.9009 -10.9009 -5.5968 -5.5968 -3.5332 -3.5332 -2.7263 -2.7263 -2.5796 -2.5796 -2.5561 -2.5561 -2.4311 -2.4311 -2.3122 -2.3122 -0.6434 -0.6434 -0.4937 -0.4937 0.2149 0.2149 5.3900 5.3900 5.6521 5.6521 6.1257 6.1257 6.9783 6.9783 k = 0.5850 0.1679-0.0262 ( 4993 PWs) bands (ev): -27.4602 -27.4602 -16.3103 -16.3103 -16.3100 -16.3100 -11.1774 -11.1774 -11.0039 -11.0039 -10.9247 -10.9247 -10.9015 -10.9015 -5.5952 -5.5952 -3.5315 -3.5315 -2.7220 -2.7220 -2.5782 -2.5782 -2.5547 -2.5547 -2.4371 -2.4371 -2.3127 -2.3127 -0.6424 -0.6424 -0.4907 -0.4907 0.1924 0.1924 5.3953 5.3953 5.6653 5.6653 6.0998 6.0998 6.9546 6.9546 k = 0.5921 0.1563-0.0262 ( 4995 PWs) bands (ev): -27.4602 -27.4602 -16.3109 -16.3109 -16.3096 -16.3096 -11.1774 -11.1774 -11.0041 -11.0041 -10.9240 -10.9240 -10.9021 -10.9021 -5.5934 -5.5934 -3.5298 -3.5298 -2.7175 -2.7175 -2.5775 -2.5775 -2.5529 -2.5529 -2.4425 -2.4425 -2.3132 -2.3132 -0.6414 -0.6414 -0.4878 -0.4878 0.1700 0.1700 5.4009 5.4009 5.6788 5.6788 6.0732 6.0732 6.9301 6.9301 k = 0.5992 0.1448-0.0262 ( 4999 PWs) bands (ev): -27.4602 -27.4602 -16.3117 -16.3117 -16.3092 -16.3092 -11.1774 -11.1774 -11.0045 -11.0045 -10.9232 -10.9232 -10.9026 -10.9026 -5.5916 -5.5916 -3.5281 -3.5281 -2.7128 -2.7128 -2.5775 -2.5775 -2.5510 -2.5510 -2.4468 -2.4468 -2.3139 -2.3139 -0.6405 -0.6405 -0.4852 -0.4852 0.1482 0.1482 5.4068 5.4068 5.6926 5.6926 6.0462 6.0462 6.9050 6.9050 k = 0.6063 0.1332-0.0262 ( 4995 PWs) bands (ev): -27.4601 -27.4601 -16.3124 -16.3124 -16.3088 -16.3088 -11.1774 -11.1774 -11.0050 -11.0050 -10.9224 -10.9224 -10.9032 -10.9032 -5.5897 -5.5897 -3.5264 -3.5264 -2.7081 -2.7081 -2.5780 -2.5780 -2.5492 -2.5492 -2.4499 -2.4499 -2.3145 -2.3145 -0.6395 -0.6395 -0.4829 -0.4829 0.1275 0.1275 5.4129 5.4129 5.7065 5.7065 6.0189 6.0189 6.8797 6.8797 k = 0.6133 0.1216-0.0262 ( 5001 PWs) bands (ev): -27.4602 -27.4602 -16.3132 -16.3132 -16.3083 -16.3083 -11.1774 -11.1774 -11.0056 -11.0056 -10.9216 -10.9216 -10.9037 -10.9037 -5.5878 -5.5878 -3.5249 -3.5249 -2.7034 -2.7034 -2.5792 -2.5792 -2.5474 -2.5474 -2.4514 -2.4514 -2.3152 -2.3152 -0.6387 -0.6387 -0.4811 -0.4811 0.1081 0.1081 5.4191 5.4191 5.7204 5.7204 5.9917 5.9917 6.8544 6.8544 k = 0.6204 0.1101-0.0262 ( 4995 PWs) bands (ev): -27.4602 -27.4602 -16.3140 -16.3140 -16.3079 -16.3079 -11.1774 -11.1774 -11.0063 -11.0063 -10.9208 -10.9208 -10.9041 -10.9041 -5.5859 -5.5859 -3.5235 -3.5235 -2.6988 -2.6988 -2.5810 -2.5810 -2.5458 -2.5458 -2.4513 -2.4513 -2.3159 -2.3159 -0.6379 -0.6379 -0.4798 -0.4798 0.0905 0.0905 5.4254 5.4254 5.7341 5.7341 5.9647 5.9647 6.8292 6.8292 k = 0.6275 0.0985-0.0262 ( 4993 PWs) bands (ev): -27.4602 -27.4602 -16.3149 -16.3149 -16.3074 -16.3074 -11.1774 -11.1774 -11.0072 -11.0072 -10.9199 -10.9199 -10.9044 -10.9044 -5.5839 -5.5839 -3.5223 -3.5223 -2.6945 -2.6945 -2.5833 -2.5833 -2.5441 -2.5441 -2.4496 -2.4496 -2.3167 -2.3167 -0.6371 -0.6371 -0.4793 -0.4793 0.0749 0.0749 5.4317 5.4317 5.7475 5.7475 5.9382 5.9382 6.8045 6.8045 k = 0.6346 0.0870-0.0262 ( 4991 PWs) bands (ev): -27.4602 -27.4602 -16.3158 -16.3158 -16.3070 -16.3070 -11.1773 -11.1773 -11.0082 -11.0082 -10.9191 -10.9191 -10.9046 -10.9046 -5.5820 -5.5820 -3.5212 -3.5212 -2.6905 -2.6905 -2.5860 -2.5860 -2.5421 -2.5421 -2.4464 -2.4464 -2.3174 -2.3174 -0.6364 -0.6364 -0.4796 -0.4796 0.0618 0.0618 5.4379 5.4379 5.7605 5.7605 5.9125 5.9125 6.7804 6.7804 k = 0.6417 0.0754-0.0262 ( 4995 PWs) bands (ev): -27.4602 -27.4602 -16.3167 -16.3167 -16.3066 -16.3066 -11.1773 -11.1773 -11.0095 -11.0095 -10.9183 -10.9183 -10.9046 -10.9046 -5.5801 -5.5801 -3.5204 -3.5204 -2.6870 -2.6870 -2.5890 -2.5890 -2.5395 -2.5395 -2.4420 -2.4420 -2.3182 -2.3182 -0.6358 -0.6358 -0.4807 -0.4807 0.0513 0.0513 5.4439 5.4439 5.7729 5.7729 5.8876 5.8876 6.7571 6.7571 k = 0.6488 0.0639-0.0262 ( 4999 PWs) bands (ev): -27.4603 -27.4603 -16.3176 -16.3176 -16.3062 -16.3062 -11.1772 -11.1772 -11.0109 -11.0109 -10.9176 -10.9176 -10.9045 -10.9045 -5.5783 -5.5783 -3.5198 -3.5198 -2.6841 -2.6841 -2.5919 -2.5919 -2.5363 -2.5363 -2.4366 -2.4366 -2.3189 -2.3189 -0.6352 -0.6352 -0.4826 -0.4826 0.0436 0.0436 5.4497 5.4497 5.7845 5.7845 5.8640 5.8640 6.7348 6.7348 k = 0.6559 0.0523-0.0262 ( 4997 PWs) bands (ev): -27.4603 -27.4603 -16.3185 -16.3185 -16.3059 -16.3059 -11.1770 -11.1770 -11.0125 -11.0125 -10.9170 -10.9170 -10.9041 -10.9041 -5.5765 -5.5765 -3.5196 -3.5196 -2.6818 -2.6818 -2.5945 -2.5945 -2.5324 -2.5324 -2.4304 -2.4304 -2.3195 -2.3195 -0.6346 -0.6346 -0.4854 -0.4854 0.0387 0.0387 5.4550 5.4550 5.7951 5.7951 5.8419 5.8419 6.7137 6.7137 k = 0.3441-0.5614 0.0000 ( 4997 PWs) bands (ev): -27.4603 -27.4603 -16.3185 -16.3185 -16.3059 -16.3059 -11.1770 -11.1770 -11.0125 -11.0125 -10.9170 -10.9170 -10.9041 -10.9041 -5.5765 -5.5765 -3.5196 -3.5196 -2.6818 -2.6818 -2.5945 -2.5945 -2.5324 -2.5324 -2.4304 -2.4304 -2.3195 -2.3195 -0.6346 -0.6346 -0.4854 -0.4854 0.0387 0.0387 5.4550 5.4550 5.7951 5.7951 5.8419 5.8419 6.7137 6.7137 k = 0.3370-0.5497 0.0000 ( 4999 PWs) bands (ev): -27.4604 -27.4604 -16.3194 -16.3194 -16.3056 -16.3056 -11.1769 -11.1769 -11.0144 -11.0144 -10.9165 -10.9165 -10.9035 -10.9035 -5.5748 -5.5748 -3.5197 -3.5197 -2.6801 -2.6801 -2.5965 -2.5965 -2.5276 -2.5276 -2.4235 -2.4235 -2.3201 -2.3201 -0.6339 -0.6339 -0.4888 -0.4888 0.0367 0.0367 5.4598 5.4598 5.8031 5.8031 5.8227 5.8227 6.6937 6.6937 k = 0.3298-0.5380 0.0000 ( 5003 PWs) bands (ev): -27.4605 -27.4605 -16.3203 -16.3203 -16.3053 -16.3053 -11.1767 -11.1767 -11.0165 -11.0165 -10.9161 -10.9161 -10.9026 -10.9026 -5.5732 -5.5732 -3.5201 -3.5201 -2.6792 -2.6792 -2.5979 -2.5979 -2.5220 -2.5220 -2.4162 -2.4162 -2.3206 -2.3206 -0.6332 -0.6332 -0.4929 -0.4929 0.0376 0.0376 5.4641 5.4641 5.7967 5.7967 5.8187 5.8187 6.6752 6.6752 k = 0.3226-0.5263 0.0000 ( 5001 PWs) bands (ev): -27.4605 -27.4605 -16.3212 -16.3212 -16.3051 -16.3051 -11.1764 -11.1764 -11.0188 -11.0188 -10.9158 -10.9158 -10.9015 -10.9015 -5.5717 -5.5717 -3.5209 -3.5209 -2.6787 -2.6787 -2.5984 -2.5984 -2.5156 -2.5156 -2.4086 -2.4086 -2.3209 -2.3209 -0.6323 -0.6323 -0.4974 -0.4974 0.0412 0.0412 5.4676 5.4676 5.7804 5.7804 5.8252 5.8252 6.6583 6.6583 k = 0.3155-0.5146 0.0000 ( 4997 PWs) bands (ev): -27.4606 -27.4606 -16.3222 -16.3222 -16.3049 -16.3049 -11.1761 -11.1761 -11.0214 -11.0214 -10.9156 -10.9156 -10.9002 -10.9002 -5.5703 -5.5703 -3.5222 -3.5222 -2.6786 -2.6786 -2.5982 -2.5982 -2.5084 -2.5084 -2.4008 -2.4008 -2.3211 -2.3211 -0.6311 -0.6311 -0.5022 -0.5022 0.0474 0.0474 5.4703 5.4703 5.7649 5.7649 5.8318 5.8318 6.6431 6.6431 k = 0.3083-0.5029 0.0000 ( 5005 PWs) bands (ev): -27.4608 -27.4608 -16.3231 -16.3231 -16.3048 -16.3048 -11.1758 -11.1758 -11.0242 -11.0242 -10.9155 -10.9155 -10.8988 -10.8988 -5.5691 -5.5691 -3.5239 -3.5239 -2.6786 -2.6786 -2.5972 -2.5972 -2.5006 -2.5006 -2.3929 -2.3929 -2.3210 -2.3210 -0.6297 -0.6297 -0.5070 -0.5070 0.0559 0.0559 5.4722 5.4722 5.7511 5.7511 5.8375 5.8375 6.6297 6.6297 k = 0.3011-0.4912 0.0000 ( 5007 PWs) bands (ev): -27.4609 -27.4609 -16.3240 -16.3240 -16.3047 -16.3047 -11.1754 -11.1754 -11.0273 -11.0273 -10.9153 -10.9153 -10.8971 -10.8971 -5.5680 -5.5680 -3.5261 -3.5261 -2.6784 -2.6784 -2.5957 -2.5957 -2.4921 -2.4921 -2.3850 -2.3850 -2.3208 -2.3208 -0.6278 -0.6278 -0.5118 -0.5118 0.0666 0.0666 5.4733 5.4733 5.7393 5.7393 5.8420 5.8420 6.6181 6.6181 k = 0.2940-0.4795 0.0000 ( 5013 PWs) bands (ev): -27.4610 -27.4610 -16.3248 -16.3248 -16.3047 -16.3047 -11.1749 -11.1749 -11.0306 -11.0306 -10.9152 -10.9152 -10.8954 -10.8954 -5.5671 -5.5671 -3.5287 -3.5287 -2.6779 -2.6779 -2.5936 -2.5936 -2.4832 -2.4832 -2.3771 -2.3771 -2.3203 -2.3203 -0.6256 -0.6256 -0.5162 -0.5162 0.0792 0.0792 5.4735 5.4735 5.7294 5.7294 5.8453 5.8453 6.6084 6.6084 k = 0.2868-0.4678 0.0000 ( 5025 PWs) bands (ev): -27.4612 -27.4612 -16.3257 -16.3257 -16.3047 -16.3047 -11.1744 -11.1744 -11.0343 -11.0343 -10.9150 -10.9150 -10.8935 -10.8935 -5.5664 -5.5664 -3.5319 -3.5319 -2.6768 -2.6768 -2.5911 -2.5911 -2.4738 -2.4738 -2.3693 -2.3693 -2.3194 -2.3194 -0.6228 -0.6228 -0.5202 -0.5202 0.0936 0.0936 5.4731 5.4731 5.7214 5.7214 5.8474 5.8474 6.6005 6.6005 k = 0.2796-0.4561 0.0000 ( 5025 PWs) bands (ev): -27.4614 -27.4614 -16.3265 -16.3265 -16.3048 -16.3048 -11.1739 -11.1739 -11.0381 -11.0381 -10.9148 -10.9148 -10.8915 -10.8915 -5.5658 -5.5658 -3.5355 -3.5355 -2.6749 -2.6749 -2.5881 -2.5881 -2.4640 -2.4640 -2.3616 -2.3616 -2.3182 -2.3182 -0.6197 -0.6197 -0.5234 -0.5234 0.1095 0.1095 5.4722 5.4722 5.7151 5.7151 5.8484 5.8484 6.5944 6.5944 k = 0.2725-0.4444 0.0000 ( 5033 PWs) bands (ev): -27.4616 -27.4616 -16.3273 -16.3273 -16.3050 -16.3050 -11.1732 -11.1732 -11.0423 -11.0423 -10.9146 -10.9146 -10.8895 -10.8895 -5.5655 -5.5655 -3.5396 -3.5396 -2.6723 -2.6723 -2.5848 -2.5848 -2.4540 -2.4540 -2.3540 -2.3540 -2.3167 -2.3167 -0.6163 -0.6163 -0.5256 -0.5256 0.1268 0.1268 5.4710 5.4710 5.7104 5.7104 5.8483 5.8483 6.5901 6.5901 k = 0.2653-0.4327 0.0000 ( 5027 PWs) bands (ev): -27.4617 -27.4617 -16.3281 -16.3281 -16.3052 -16.3052 -11.1726 -11.1726 -11.0467 -11.0467 -10.9142 -10.9142 -10.8873 -10.8873 -5.5653 -5.5653 -3.5442 -3.5442 -2.6687 -2.6687 -2.5812 -2.5812 -2.4438 -2.4438 -2.3466 -2.3466 -2.3146 -2.3146 -0.6129 -0.6129 -0.5264 -0.5264 0.1454 0.1454 5.4697 5.4697 5.7069 5.7069 5.8472 5.8472 6.5875 6.5875 k = 0.2581-0.4210 0.0000 ( 5023 PWs) bands (ev): -27.4619 -27.4619 -16.3289 -16.3289 -16.3055 -16.3055 -11.1718 -11.1718 -11.0513 -11.0513 -10.9138 -10.9138 -10.8851 -10.8851 -5.5653 -5.5653 -3.5493 -3.5493 -2.6642 -2.6642 -2.5772 -2.5772 -2.4335 -2.4335 -2.3394 -2.3394 -2.3121 -2.3121 -0.6098 -0.6098 -0.5254 -0.5254 0.1650 0.1650 5.4685 5.4685 5.7045 5.7045 5.8452 5.8452 6.5866 6.5866 k = 0.2509-0.4093 0.0000 ( 5025 PWs) bands (ev): -27.4622 -27.4622 -16.3296 -16.3296 -16.3059 -16.3059 -11.1710 -11.1710 -11.0562 -11.0562 -10.9133 -10.9133 -10.8829 -10.8829 -5.5655 -5.5655 -3.5549 -3.5549 -2.6588 -2.6588 -2.5728 -2.5728 -2.4233 -2.4233 -2.3324 -2.3324 -2.3090 -2.3090 -0.6076 -0.6076 -0.5219 -0.5219 0.1855 0.1855 5.4677 5.4677 5.7029 5.7029 5.8422 5.8422 6.5874 6.5874 k = 0.2438-0.3976 0.0000 ( 5025 PWs) bands (ev): -27.4624 -27.4624 -16.3303 -16.3303 -16.3063 -16.3063 -11.1702 -11.1702 -11.0613 -11.0613 -10.9127 -10.9127 -10.8806 -10.8806 -5.5659 -5.5659 -3.5610 -3.5610 -2.6524 -2.6524 -2.5681 -2.5681 -2.4132 -2.4132 -2.3256 -2.3256 -2.3053 -2.3053 -0.6065 -0.6065 -0.5156 -0.5156 0.2069 0.2069 5.4674 5.4674 5.7020 5.7020 5.8384 5.8384 6.5897 6.5897 k = 0.2366-0.3859 0.0000 ( 5025 PWs) bands (ev): -27.4626 -27.4626 -16.3309 -16.3309 -16.3068 -16.3068 -11.1693 -11.1693 -11.0667 -11.0667 -10.9120 -10.9120 -10.8783 -10.8783 -5.5665 -5.5665 -3.5675 -3.5675 -2.6450 -2.6450 -2.5630 -2.5630 -2.4033 -2.4033 -2.3191 -2.3191 -2.3010 -2.3010 -0.6067 -0.6067 -0.5063 -0.5063 0.2289 0.2289 5.4679 5.4679 5.7014 5.7014 5.8339 5.8339 6.5936 6.5936 k = 0.2294-0.3742 0.0000 ( 5029 PWs) bands (ev): -27.4629 -27.4629 -16.3315 -16.3315 -16.3073 -16.3073 -11.1684 -11.1684 -11.0722 -11.0722 -10.9112 -10.9112 -10.8759 -10.8759 -5.5673 -5.5673 -3.5744 -3.5744 -2.6368 -2.6368 -2.5575 -2.5575 -2.3938 -2.3938 -2.3128 -2.3128 -2.2960 -2.2960 -0.6081 -0.6081 -0.4940 -0.4940 0.2516 0.2516 5.4691 5.4691 5.7012 5.7012 5.8286 5.8286 6.5991 6.5991 k = 0.2223-0.3625 0.0000 ( 5029 PWs) bands (ev): -27.4632 -27.4632 -16.3321 -16.3321 -16.3079 -16.3079 -11.1675 -11.1675 -11.0779 -11.0779 -10.9103 -10.9103 -10.8736 -10.8736 -5.5683 -5.5683 -3.5817 -3.5817 -2.6279 -2.6279 -2.5516 -2.5516 -2.3847 -2.3847 -2.3067 -2.3067 -2.2903 -2.2903 -0.6106 -0.6106 -0.4790 -0.4790 0.2748 0.2748 5.4713 5.4713 5.7011 5.7011 5.8228 5.8228 6.6060 6.6060 k = 0.2151-0.3509 0.0000 ( 5023 PWs) bands (ev): -27.4634 -27.4634 -16.3327 -16.3327 -16.3086 -16.3086 -11.1666 -11.1666 -11.0837 -11.0837 -10.9093 -10.9093 -10.8712 -10.8712 -5.5695 -5.5695 -3.5893 -3.5893 -2.6183 -2.6183 -2.5450 -2.5450 -2.3761 -2.3761 -2.3007 -2.3007 -2.2839 -2.2839 -0.6140 -0.6140 -0.4613 -0.4613 0.2985 0.2985 5.4745 5.4745 5.7010 5.7010 5.8163 5.8163 6.6145 6.6145 k = 0.2079-0.3392 0.0000 ( 5019 PWs) bands (ev): -27.4637 -27.4637 -16.3331 -16.3331 -16.3093 -16.3093 -11.1658 -11.1658 -11.0895 -11.0895 -10.9082 -10.9082 -10.8687 -10.8687 -5.5708 -5.5708 -3.5973 -3.5973 -2.6082 -2.6082 -2.5378 -2.5378 -2.3680 -2.3680 -2.2949 -2.2949 -2.2768 -2.2768 -0.6180 -0.6180 -0.4414 -0.4414 0.3225 0.3225 5.4787 5.4787 5.7009 5.7009 5.8093 5.8093 6.6244 6.6244 k = 0.2008-0.3275 0.0000 ( 5025 PWs) bands (ev): -27.4640 -27.4640 -16.3336 -16.3336 -16.3101 -16.3101 -11.1650 -11.1650 -11.0954 -11.0954 -10.9071 -10.9071 -10.8663 -10.8663 -5.5723 -5.5723 -3.6056 -3.6056 -2.5979 -2.5979 -2.5298 -2.5298 -2.3604 -2.3604 -2.2894 -2.2894 -2.2691 -2.2691 -0.6226 -0.6226 -0.4193 -0.4193 0.3469 0.3469 5.4840 5.4840 5.7007 5.7007 5.8017 5.8017 6.6358 6.6358 k = 0.1936-0.3158 0.0000 ( 5025 PWs) bands (ev): -27.4643 -27.4643 -16.3341 -16.3341 -16.3109 -16.3109 -11.1644 -11.1644 -11.1013 -11.1013 -10.9058 -10.9058 -10.8639 -10.8639 -5.5739 -5.5739 -3.6142 -3.6142 -2.5875 -2.5875 -2.5209 -2.5209 -2.3533 -2.3533 -2.2841 -2.2841 -2.2609 -2.2609 -0.6276 -0.6276 -0.3952 -0.3952 0.3716 0.3716 5.4902 5.4902 5.7004 5.7004 5.7936 5.7936 6.6486 6.6486 k = 0.1864-0.3041 0.0000 ( 5025 PWs) bands (ev): -27.4647 -27.4647 -16.3344 -16.3344 -16.3118 -16.3118 -11.1640 -11.1640 -11.1070 -11.1070 -10.9045 -10.9045 -10.8616 -10.8616 -5.5756 -5.5756 -3.6230 -3.6230 -2.5772 -2.5772 -2.5109 -2.5109 -2.3467 -2.3467 -2.2790 -2.2790 -2.2521 -2.2521 -0.6330 -0.6330 -0.3694 -0.3694 0.3965 0.3965 5.4975 5.4975 5.6999 5.6999 5.7851 5.7851 6.6630 6.6630 k = 0.1792-0.2924 0.0000 ( 5023 PWs) bands (ev): -27.4650 -27.4650 -16.3348 -16.3348 -16.3127 -16.3127 -11.1639 -11.1639 -11.1125 -11.1125 -10.9031 -10.9031 -10.8592 -10.8592 -5.5775 -5.5775 -3.6319 -3.6319 -2.5674 -2.5674 -2.4997 -2.4997 -2.3404 -2.3404 -2.2742 -2.2742 -2.2430 -2.2430 -0.6387 -0.6387 -0.3419 -0.3419 0.4216 0.4216 5.5056 5.5056 5.6993 5.6993 5.7762 5.7762 6.6787 6.6787 k = 0.1721-0.2807 0.0000 ( 5025 PWs) bands (ev): -27.4653 -27.4653 -16.3351 -16.3351 -16.3137 -16.3137 -11.1642 -11.1642 -11.1175 -11.1175 -10.9016 -10.9016 -10.8568 -10.8568 -5.5795 -5.5795 -3.6411 -3.6411 -2.5581 -2.5581 -2.4873 -2.4873 -2.3344 -2.3344 -2.2697 -2.2697 -2.2336 -2.2336 -0.6446 -0.6446 -0.3129 -0.3129 0.4469 0.4469 5.5145 5.5145 5.6987 5.6987 5.7670 5.7670 6.6958 6.6958 k = 0.1649-0.2690 0.0000 ( 5027 PWs) bands (ev): -27.4656 -27.4656 -16.3354 -16.3354 -16.3146 -16.3146 -11.1652 -11.1652 -11.1219 -11.1219 -10.9001 -10.9001 -10.8545 -10.8545 -5.5815 -5.5815 -3.6503 -3.6503 -2.5493 -2.5493 -2.4738 -2.4738 -2.3287 -2.3287 -2.2654 -2.2654 -2.2241 -2.2241 -0.6508 -0.6508 -0.2827 -0.2827 0.4724 0.4724 5.5242 5.5242 5.6979 5.6979 5.7574 5.7574 6.7142 6.7142 k = 0.1577-0.2573 0.0000 ( 5037 PWs) bands (ev): -27.4660 -27.4660 -16.3357 -16.3357 -16.3156 -16.3156 -11.1669 -11.1669 -11.1255 -11.1255 -10.8985 -10.8985 -10.8523 -10.8523 -5.5837 -5.5837 -3.6595 -3.6595 -2.5411 -2.5411 -2.4592 -2.4592 -2.3232 -2.3232 -2.2614 -2.2614 -2.2145 -2.2145 -0.6572 -0.6572 -0.2514 -0.2514 0.4981 0.4981 5.5343 5.5343 5.6973 5.6973 5.7476 5.7476 6.7337 6.7337 k = 0.1506-0.2456 0.0000 ( 5033 PWs) bands (ev): -27.4663 -27.4663 -16.3359 -16.3359 -16.3166 -16.3166 -11.1695 -11.1695 -11.1282 -11.1282 -10.8969 -10.8969 -10.8500 -10.8500 -5.5859 -5.5859 -3.6688 -3.6688 -2.5334 -2.5334 -2.4437 -2.4437 -2.3178 -2.3178 -2.2576 -2.2576 -2.2049 -2.2049 -0.6637 -0.6637 -0.2193 -0.2193 0.5240 0.5240 5.5447 5.5447 5.6967 5.6967 5.7377 5.7377 6.7542 6.7542 k = 0.1434-0.2339 0.0000 ( 5031 PWs) bands (ev): -27.4666 -27.4666 -16.3361 -16.3361 -16.3176 -16.3176 -11.1729 -11.1729 -11.1300 -11.1300 -10.8953 -10.8953 -10.8478 -10.8478 -5.5881 -5.5881 -3.6781 -3.6781 -2.5262 -2.5262 -2.4276 -2.4276 -2.3126 -2.3126 -2.2541 -2.2541 -2.1955 -2.1955 -0.6703 -0.6703 -0.1866 -0.1866 0.5500 0.5500 5.5550 5.5550 5.6964 5.6964 5.7280 5.7280 6.7750 6.7750 k = 0.1362-0.2222 0.0000 ( 5035 PWs) bands (ev): -27.4669 -27.4669 -16.3363 -16.3363 -16.3187 -16.3187 -11.1771 -11.1771 -11.1310 -11.1310 -10.8936 -10.8936 -10.8457 -10.8457 -5.5904 -5.5904 -3.6873 -3.6873 -2.5193 -2.5193 -2.4110 -2.4110 -2.3076 -2.3076 -2.2509 -2.2509 -2.1863 -2.1863 -0.6770 -0.6770 -0.1535 -0.1535 0.5763 0.5763 5.5650 5.5650 5.6958 5.6958 5.7190 5.7190 6.7950 6.7950 k = 0.1291-0.2105 0.0000 ( 5037 PWs) bands (ev): -27.4672 -27.4672 -16.3364 -16.3364 -16.3197 -16.3197 -11.1818 -11.1818 -11.1313 -11.1313 -10.8920 -10.8920 -10.8436 -10.8436 -5.5926 -5.5926 -3.6963 -3.6963 -2.5127 -2.5127 -2.3942 -2.3942 -2.3027 -2.3027 -2.2478 -2.2478 -2.1773 -2.1773 -0.6838 -0.6838 -0.1204 -0.1204 0.6028 0.6028 5.5743 5.5743 5.6938 5.6938 5.7125 5.7125 6.8107 6.8107 k = 0.1219-0.1988 0.0000 ( 5025 PWs) bands (ev): -27.4675 -27.4675 -16.3366 -16.3366 -16.3207 -16.3207 -11.1868 -11.1868 -11.1312 -11.1312 -10.8903 -10.8903 -10.8416 -10.8416 -5.5949 -5.5949 -3.7052 -3.7052 -2.5065 -2.5065 -2.3771 -2.3771 -2.2978 -2.2978 -2.2450 -2.2450 -2.1686 -2.1686 -0.6906 -0.6906 -0.0875 -0.0875 0.6295 0.6295 5.5824 5.5824 5.6881 5.6881 5.7113 5.7113 6.8152 6.8152 k = 0.1147-0.1871 0.0000 ( 5025 PWs) bands (ev): -27.4678 -27.4678 -16.3367 -16.3367 -16.3216 -16.3216 -11.1921 -11.1921 -11.1308 -11.1308 -10.8887 -10.8887 -10.8396 -10.8396 -5.5971 -5.5971 -3.7139 -3.7139 -2.5005 -2.5005 -2.3601 -2.3601 -2.2931 -2.2931 -2.2423 -2.2423 -2.1603 -2.1603 -0.6975 -0.6975 -0.0550 -0.0550 0.6563 0.6563 5.5889 5.5889 5.6794 5.6794 5.7147 5.7147 6.7956 6.7956 k = 0.1075-0.1754 0.0000 ( 5023 PWs) bands (ev): -27.4681 -27.4681 -16.3367 -16.3367 -16.3226 -16.3226 -11.1973 -11.1973 -11.1301 -11.1301 -10.8871 -10.8871 -10.8378 -10.8378 -5.5993 -5.5993 -3.7223 -3.7223 -2.4948 -2.4948 -2.3434 -2.3434 -2.2886 -2.2886 -2.2399 -2.2399 -2.1524 -2.1524 -0.7042 -0.7042 -0.0234 -0.0234 0.6833 0.6833 5.5937 5.5937 5.6698 5.6698 5.7210 5.7210 6.7302 6.7302 k = 0.1004-0.1637 0.0000 ( 5031 PWs) bands (ev): -27.4684 -27.4684 -16.3368 -16.3368 -16.3236 -16.3236 -11.2025 -11.2025 -11.1293 -11.1293 -10.8855 -10.8855 -10.8360 -10.8360 -5.6014 -5.6014 -3.7304 -3.7304 -2.4894 -2.4894 -2.3269 -2.3269 -2.2842 -2.2842 -2.2377 -2.2377 -2.1450 -2.1450 -0.7109 -0.7109 0.0072 0.0072 0.7103 0.7103 5.5967 5.5967 5.6601 5.6601 5.7295 5.7295 6.6557 6.6557 k = 0.0932-0.1520 0.0000 ( 5033 PWs) bands (ev): -27.4687 -27.4687 -16.3369 -16.3369 -16.3245 -16.3245 -11.2075 -11.2075 -11.1284 -11.1284 -10.8840 -10.8840 -10.8343 -10.8343 -5.6034 -5.6034 -3.7382 -3.7382 -2.4843 -2.4843 -2.3110 -2.3110 -2.2799 -2.2799 -2.2356 -2.2356 -2.1380 -2.1380 -0.7174 -0.7174 0.0365 0.0365 0.7373 0.7373 5.5980 5.5980 5.6505 5.6505 5.7396 5.7396 6.5817 6.5817 k = 0.0860-0.1403 0.0000 ( 5031 PWs) bands (ev): -27.4689 -27.4689 -16.3369 -16.3369 -16.3253 -16.3253 -11.2124 -11.2124 -11.1275 -11.1275 -10.8826 -10.8826 -10.8327 -10.8327 -5.6054 -5.6054 -3.7455 -3.7455 -2.4794 -2.4794 -2.2957 -2.2957 -2.2758 -2.2758 -2.2337 -2.2337 -2.1314 -2.1314 -0.7237 -0.7237 0.0643 0.0643 0.7641 0.7641 5.5979 5.5979 5.6413 5.6413 5.7509 5.7509 6.5099 6.5099 k = 0.0789-0.1286 0.0000 ( 5027 PWs) bands (ev): -27.4691 -27.4691 -16.3369 -16.3369 -16.3261 -16.3261 -11.2170 -11.2170 -11.1266 -11.1266 -10.8813 -10.8813 -10.8312 -10.8312 -5.6072 -5.6072 -3.7525 -3.7525 -2.4749 -2.4749 -2.2814 -2.2814 -2.2717 -2.2717 -2.2319 -2.2319 -2.1254 -2.1254 -0.7297 -0.7297 0.0903 0.0903 0.7904 0.7904 5.5966 5.5966 5.6327 5.6327 5.7628 5.7628 6.4411 6.4411 k = 0.0717-0.1170 0.0000 ( 5025 PWs) bands (ev): -27.4694 -27.4694 -16.3369 -16.3369 -16.3269 -16.3269 -11.2213 -11.2213 -11.1257 -11.1257 -10.8800 -10.8800 -10.8298 -10.8298 -5.6089 -5.6089 -3.7590 -3.7590 -2.4707 -2.4707 -2.2701 -2.2701 -2.2657 -2.2657 -2.2301 -2.2301 -2.1199 -2.1199 -0.7355 -0.7355 0.1144 0.1144 0.8162 0.8162 5.5942 5.5942 5.6249 5.6249 5.7751 5.7751 6.3759 6.3759 k = 0.0645-0.1053 0.0000 ( 5029 PWs) bands (ev): -27.4696 -27.4696 -16.3370 -16.3370 -16.3276 -16.3276 -11.2253 -11.2253 -11.1248 -11.1248 -10.8788 -10.8788 -10.8285 -10.8285 -5.6106 -5.6106 -3.7649 -3.7649 -2.4669 -2.4669 -2.2657 -2.2657 -2.2544 -2.2544 -2.2282 -2.2282 -2.1149 -2.1149 -0.7409 -0.7409 0.1364 0.1364 0.8410 0.8410 5.5908 5.5908 5.6181 5.6181 5.7872 5.7872 6.3150 6.3150 k = 0.0574-0.0936 0.0000 ( 5033 PWs) bands (ev): -27.4698 -27.4698 -16.3370 -16.3370 -16.3283 -16.3283 -11.2290 -11.2290 -11.1240 -11.1240 -10.8777 -10.8777 -10.8274 -10.8274 -5.6120 -5.6120 -3.7704 -3.7704 -2.4634 -2.4634 -2.2624 -2.2624 -2.2439 -2.2439 -2.2258 -2.2258 -2.1104 -2.1104 -0.7459 -0.7459 0.1562 0.1562 0.8645 0.8645 5.5867 5.5867 5.6125 5.6125 5.7989 5.7989 6.2589 6.2589 k = 0.0502-0.0819 0.0000 ( 5037 PWs) bands (ev): -27.4699 -27.4699 -16.3370 -16.3370 -16.3288 -16.3288 -11.2323 -11.2323 -11.1233 -11.1233 -10.8768 -10.8768 -10.8264 -10.8264 -5.6133 -5.6133 -3.7753 -3.7753 -2.4602 -2.4602 -2.2596 -2.2596 -2.2360 -2.2360 -2.2220 -2.2220 -2.1064 -2.1064 -0.7505 -0.7505 0.1737 0.1737 0.8865 0.8865 5.5820 5.5820 5.6080 5.6080 5.8099 5.8099 6.2079 6.2079 k = 0.0430-0.0702 0.0000 ( 5039 PWs) bands (ev): -27.4701 -27.4701 -16.3370 -16.3370 -16.3294 -16.3294 -11.2352 -11.2352 -11.1227 -11.1227 -10.8759 -10.8759 -10.8254 -10.8254 -5.6145 -5.6145 -3.7796 -3.7796 -2.4575 -2.4575 -2.2571 -2.2571 -2.2316 -2.2316 -2.2161 -2.2161 -2.1030 -2.1030 -0.7546 -0.7546 0.1890 0.1890 0.9065 0.9065 5.5770 5.5770 5.6045 5.6045 5.8199 5.8199 6.1628 6.1628 k = 0.0358-0.0585 0.0000 ( 5043 PWs) bands (ev): -27.4702 -27.4702 -16.3370 -16.3370 -16.3298 -16.3298 -11.2376 -11.2376 -11.1221 -11.1221 -10.8752 -10.8752 -10.8247 -10.8247 -5.6155 -5.6155 -3.7832 -3.7832 -2.4551 -2.4551 -2.2550 -2.2550 -2.2294 -2.2294 -2.2093 -2.2093 -2.1001 -2.1001 -0.7581 -0.7581 0.2019 0.2019 0.9242 0.9242 5.5722 5.5722 5.6018 5.6018 5.8287 5.8287 6.1238 6.1238 k = 0.0287-0.0468 0.0000 ( 5041 PWs) bands (ev): -27.4703 -27.4703 -16.3370 -16.3370 -16.3301 -16.3301 -11.2397 -11.2397 -11.1216 -11.1216 -10.8746 -10.8746 -10.8240 -10.8240 -5.6163 -5.6163 -3.7863 -3.7863 -2.4532 -2.4532 -2.2532 -2.2532 -2.2281 -2.2281 -2.2031 -2.2031 -2.0977 -2.0977 -0.7611 -0.7611 0.2124 0.2124 0.9392 0.9392 5.5679 5.5679 5.5997 5.5997 5.8362 5.8362 6.0914 6.0914 k = 0.0215-0.0351 0.0000 ( 5039 PWs) bands (ev): -27.4704 -27.4704 -16.3370 -16.3370 -16.3304 -16.3304 -11.2413 -11.2413 -11.1212 -11.1212 -10.8741 -10.8741 -10.8235 -10.8235 -5.6170 -5.6170 -3.7886 -3.7886 -2.4516 -2.4516 -2.2518 -2.2518 -2.2273 -2.2273 -2.1981 -2.1981 -2.0959 -2.0959 -0.7634 -0.7634 0.2206 0.2206 0.9512 0.9512 5.5643 5.5643 5.5982 5.5982 5.8422 5.8422 6.0658 6.0658 k = 0.0143-0.0234 0.0000 ( 5031 PWs) bands (ev): -27.4704 -27.4704 -16.3370 -16.3370 -16.3306 -16.3306 -11.2424 -11.2424 -11.1209 -11.1209 -10.8738 -10.8738 -10.8232 -10.8232 -5.6174 -5.6174 -3.7903 -3.7903 -2.4505 -2.4505 -2.2508 -2.2508 -2.2268 -2.2268 -2.1944 -2.1944 -2.0945 -2.0945 -0.7651 -0.7651 0.2265 0.2265 0.9600 0.9600 5.5616 5.5616 5.5971 5.5971 5.8466 5.8466 6.0474 6.0474 k = 0.0072-0.0117 0.0000 ( 5019 PWs) bands (ev): -27.4704 -27.4704 -16.3369 -16.3369 -16.3307 -16.3307 -11.2431 -11.2431 -11.1208 -11.1208 -10.8736 -10.8736 -10.8230 -10.8230 -5.6177 -5.6177 -3.7914 -3.7914 -2.4499 -2.4499 -2.2502 -2.2502 -2.2265 -2.2265 -2.1921 -2.1921 -2.0937 -2.0937 -0.7661 -0.7661 0.2300 0.2300 0.9653 0.9653 5.5599 5.5599 5.5965 5.5965 5.8493 5.8493 6.0362 6.0362 k = 0.0000 0.0000 0.0000 ( 5025 PWs) bands (ev): -27.4705 -27.4705 -16.3369 -16.3369 -16.3308 -16.3308 -11.2434 -11.2434 -11.1207 -11.1207 -10.8735 -10.8735 -10.8229 -10.8229 -5.6178 -5.6178 -3.7917 -3.7917 -2.4496 -2.4496 -2.2500 -2.2500 -2.2264 -2.2264 -2.1914 -2.1914 -2.0935 -2.0935 -0.7665 -0.7665 0.2311 0.2311 0.9671 0.9671 5.5594 5.5594 5.5963 5.5963 5.8502 5.8502 6.0325 6.0325 k = 0.0000 0.0000 0.0000 ( 5025 PWs) bands (ev): -27.4705 -27.4705 -16.3369 -16.3369 -16.3308 -16.3308 -11.2434 -11.2434 -11.1207 -11.1207 -10.8735 -10.8735 -10.8229 -10.8229 -5.6178 -5.6178 -3.7917 -3.7917 -2.4496 -2.4496 -2.2500 -2.2500 -2.2264 -2.2264 -2.1914 -2.1914 -2.0935 -2.0935 -0.7665 -0.7665 0.2311 0.2311 0.9671 0.9671 5.5594 5.5594 5.5963 5.5963 5.8502 5.8502 6.0325 6.0325 k = 0.0122-0.0062-0.0003 ( 5023 PWs) bands (ev): -27.4705 -27.4705 -16.3369 -16.3369 -16.3307 -16.3307 -11.2431 -11.2431 -11.1208 -11.1208 -10.8735 -10.8735 -10.8230 -10.8230 -5.6177 -5.6177 -3.7913 -3.7913 -2.4500 -2.4500 -2.2502 -2.2502 -2.2266 -2.2266 -2.1920 -2.1920 -2.0939 -2.0939 -0.7661 -0.7661 0.2300 0.2300 0.9654 0.9654 5.5598 5.5598 5.5966 5.5966 5.8498 5.8498 6.0361 6.0361 k = 0.0244-0.0124-0.0006 ( 5028 PWs) bands (ev): -27.4704 -27.4704 -16.3369 -16.3369 -16.3306 -16.3306 -11.2424 -11.2424 -11.1209 -11.1209 -10.8737 -10.8737 -10.8232 -10.8232 -5.6176 -5.6176 -3.7900 -3.7900 -2.4511 -2.4511 -2.2509 -2.2509 -2.2272 -2.2272 -2.1938 -2.1938 -2.0950 -2.0950 -0.7650 -0.7650 0.2264 0.2264 0.9605 0.9605 5.5610 5.5610 5.5978 5.5978 5.8485 5.8485 6.0470 6.0470 k = 0.0366-0.0186-0.0010 ( 5034 PWs) bands (ev): -27.4704 -27.4704 -16.3369 -16.3369 -16.3304 -16.3304 -11.2412 -11.2412 -11.1212 -11.1212 -10.8740 -10.8740 -10.8237 -10.8237 -5.6173 -5.6173 -3.7878 -3.7878 -2.4530 -2.4530 -2.2520 -2.2520 -2.2280 -2.2280 -2.1968 -2.1968 -2.0968 -2.0968 -0.7632 -0.7632 0.2206 0.2206 0.9523 0.9523 5.5625 5.5625 5.6000 5.6000 5.8464 5.8464 6.0649 6.0649 k = 0.0488-0.0248-0.0013 ( 5034 PWs) bands (ev): -27.4703 -27.4703 -16.3369 -16.3369 -16.3301 -16.3301 -11.2395 -11.2395 -11.1216 -11.1216 -10.8745 -10.8745 -10.8243 -10.8243 -5.6169 -5.6169 -3.7849 -3.7849 -2.4556 -2.4556 -2.2536 -2.2536 -2.2292 -2.2292 -2.2010 -2.2010 -2.0993 -2.0993 -0.7606 -0.7606 0.2124 0.2124 0.9412 0.9412 5.5640 5.5640 5.6037 5.6037 5.8435 5.8435 6.0897 6.0897 k = 0.0610-0.0310-0.0016 ( 5031 PWs) bands (ev): -27.4702 -27.4702 -16.3368 -16.3368 -16.3298 -16.3298 -11.2374 -11.2374 -11.1220 -11.1220 -10.8750 -10.8750 -10.8251 -10.8251 -5.6164 -5.6164 -3.7810 -3.7810 -2.4589 -2.4589 -2.2559 -2.2559 -2.2306 -2.2306 -2.2065 -2.2065 -2.1022 -2.1022 -0.7574 -0.7574 0.2018 0.2018 0.9274 0.9274 5.5650 5.5650 5.6090 5.6090 5.8398 5.8398 6.1213 6.1213 k = 0.0732-0.0372-0.0019 ( 5038 PWs) bands (ev): -27.4701 -27.4701 -16.3368 -16.3368 -16.3293 -16.3293 -11.2348 -11.2348 -11.1226 -11.1226 -10.8757 -10.8757 -10.8260 -10.8260 -5.6158 -5.6158 -3.7764 -3.7764 -2.4630 -2.4630 -2.2590 -2.2590 -2.2323 -2.2323 -2.2130 -2.2130 -2.1055 -2.1055 -0.7536 -0.7536 0.1888 0.1888 0.9112 0.9112 5.5654 5.5654 5.6160 5.6160 5.8353 5.8353 6.1591 6.1591 k = 0.0854-0.0435-0.0022 ( 5036 PWs) bands (ev): -27.4699 -27.4699 -16.3367 -16.3367 -16.3288 -16.3288 -11.2318 -11.2318 -11.1232 -11.1232 -10.8764 -10.8764 -10.8271 -10.8271 -5.6151 -5.6151 -3.7710 -3.7710 -2.4678 -2.4678 -2.2629 -2.2629 -2.2350 -2.2350 -2.2199 -2.2199 -2.1091 -2.1091 -0.7492 -0.7492 0.1734 0.1734 0.8930 0.8930 5.5654 5.5654 5.6242 5.6242 5.8301 5.8301 6.2029 6.2029 k = 0.0976-0.0497-0.0026 ( 5039 PWs) bands (ev): -27.4697 -27.4697 -16.3366 -16.3366 -16.3282 -16.3282 -11.2284 -11.2284 -11.1239 -11.1239 -10.8773 -10.8773 -10.8283 -10.8283 -5.6143 -5.6143 -3.7648 -3.7648 -2.4732 -2.4732 -2.2676 -2.2676 -2.2400 -2.2400 -2.2257 -2.2257 -2.1129 -2.1129 -0.7442 -0.7442 0.1557 0.1557 0.8732 0.8732 5.5650 5.5650 5.6334 5.6334 5.8242 5.8242 6.2522 6.2522 k = 0.1098-0.0559-0.0029 ( 5033 PWs) bands (ev): -27.4695 -27.4695 -16.3366 -16.3366 -16.3275 -16.3275 -11.2246 -11.2246 -11.1247 -11.1247 -10.8783 -10.8783 -10.8296 -10.8296 -5.6134 -5.6134 -3.7578 -3.7578 -2.4794 -2.4794 -2.2732 -2.2732 -2.2486 -2.2486 -2.2290 -2.2290 -2.1167 -2.1167 -0.7388 -0.7388 0.1356 0.1356 0.8521 0.8521 5.5645 5.5645 5.6432 5.6432 5.8180 5.8180 6.3063 6.3063 k = 0.1220-0.0621-0.0032 ( 5030 PWs) bands (ev): -27.4693 -27.4693 -16.3365 -16.3365 -16.3268 -16.3268 -11.2205 -11.2205 -11.1255 -11.1255 -10.8795 -10.8795 -10.8310 -10.8310 -5.6124 -5.6124 -3.7502 -3.7502 -2.4862 -2.4862 -2.2800 -2.2800 -2.2597 -2.2597 -2.2306 -2.2306 -2.1205 -2.1205 -0.7329 -0.7329 0.1132 0.1132 0.8301 0.8301 5.5639 5.5639 5.6531 5.6531 5.8114 5.8114 6.3647 6.3647 k = 0.1341-0.0683-0.0035 ( 5030 PWs) bands (ev): -27.4691 -27.4691 -16.3364 -16.3364 -16.3260 -16.3260 -11.2161 -11.2161 -11.1263 -11.1263 -10.8807 -10.8807 -10.8325 -10.8325 -5.6114 -5.6114 -3.7418 -3.7418 -2.4937 -2.4937 -2.2884 -2.2884 -2.2715 -2.2715 -2.2316 -2.2316 -2.1242 -2.1242 -0.7266 -0.7266 0.0887 0.0887 0.8077 0.8077 5.5634 5.5634 5.6627 5.6627 5.8047 5.8047 6.4268 6.4268 k = 0.1463-0.0745-0.0038 ( 5031 PWs) bands (ev): -27.4688 -27.4688 -16.3363 -16.3363 -16.3252 -16.3252 -11.2114 -11.2114 -11.1272 -11.1272 -10.8820 -10.8820 -10.8341 -10.8341 -5.6103 -5.6103 -3.7328 -3.7328 -2.5019 -2.5019 -2.2995 -2.2995 -2.2827 -2.2827 -2.2323 -2.2323 -2.1280 -2.1280 -0.7200 -0.7200 0.0620 0.0620 0.7850 0.7850 5.5628 5.5628 5.6717 5.6717 5.7982 5.7982 6.4917 6.4917 k = 0.1585-0.0807-0.0042 ( 5022 PWs) bands (ev): -27.4686 -27.4686 -16.3361 -16.3361 -16.3243 -16.3243 -11.2065 -11.2065 -11.1280 -11.1280 -10.8834 -10.8834 -10.8357 -10.8357 -5.6091 -5.6091 -3.7232 -3.7232 -2.5108 -2.5108 -2.3137 -2.3137 -2.2924 -2.2924 -2.2328 -2.2328 -2.1316 -2.1316 -0.7131 -0.7131 0.0334 0.0334 0.7624 0.7624 5.5623 5.5623 5.6795 5.6795 5.7923 5.7923 6.5585 6.5585 k = 0.1707-0.0869-0.0045 ( 5028 PWs) bands (ev): -27.4683 -27.4683 -16.3360 -16.3360 -16.3233 -16.3233 -11.2014 -11.2014 -11.1287 -11.1287 -10.8850 -10.8850 -10.8374 -10.8374 -5.6079 -5.6079 -3.7130 -3.7130 -2.5204 -2.5204 -2.3300 -2.3300 -2.3013 -2.3013 -2.2333 -2.2333 -2.1352 -2.1352 -0.7060 -0.7060 0.0031 0.0031 0.7401 0.7401 5.5619 5.5619 5.6856 5.6856 5.7876 5.7876 6.6252 6.6252 k = 0.1829-0.0931-0.0048 ( 5025 PWs) bands (ev): -27.4680 -27.4680 -16.3359 -16.3359 -16.3224 -16.3224 -11.1964 -11.1964 -11.1293 -11.1293 -10.8866 -10.8866 -10.8390 -10.8390 -5.6067 -5.6067 -3.7023 -3.7023 -2.5307 -2.5307 -2.3476 -2.3476 -2.3098 -2.3098 -2.2337 -2.2337 -2.1387 -2.1387 -0.6987 -0.6987 -0.0287 -0.0287 0.7183 0.7183 5.5614 5.5614 5.6895 5.6895 5.7845 5.7845 6.6839 6.6839 k = 0.1951-0.0993-0.0051 ( 5025 PWs) bands (ev): -27.4677 -27.4677 -16.3358 -16.3358 -16.3213 -16.3213 -11.1913 -11.1913 -11.1298 -11.1298 -10.8883 -10.8883 -10.8407 -10.8407 -5.6054 -5.6054 -3.6912 -3.6912 -2.5418 -2.5418 -2.3660 -2.3660 -2.3183 -2.3183 -2.2341 -2.2341 -2.1422 -2.1422 -0.6913 -0.6913 -0.0619 -0.0619 0.6971 0.6971 5.5610 5.5610 5.6906 5.6906 5.7835 5.7835 6.7033 6.7033 k = 0.2073-0.1055-0.0054 ( 5023 PWs) bands (ev): -27.4674 -27.4674 -16.3357 -16.3357 -16.3203 -16.3203 -11.1864 -11.1864 -11.1299 -11.1299 -10.8900 -10.8900 -10.8425 -10.8425 -5.6041 -5.6041 -3.6796 -3.6796 -2.5537 -2.5537 -2.3848 -2.3848 -2.3268 -2.3268 -2.2345 -2.2345 -2.1456 -2.1456 -0.6839 -0.6839 -0.0960 -0.0960 0.6766 0.6766 5.5606 5.5606 5.6890 5.6890 5.7847 5.7847 6.6925 6.6925 k = 0.2195-0.1117-0.0058 ( 5018 PWs) bands (ev): -27.4671 -27.4671 -16.3355 -16.3355 -16.3192 -16.3192 -11.1818 -11.1818 -11.1296 -11.1296 -10.8918 -10.8918 -10.8441 -10.8441 -5.6028 -5.6028 -3.6676 -3.6676 -2.5664 -2.5664 -2.4037 -2.4037 -2.3352 -2.3352 -2.2349 -2.2349 -2.1489 -2.1489 -0.6764 -0.6764 -0.1309 -0.1309 0.6569 0.6569 5.5602 5.5602 5.6850 5.6850 5.7877 5.7877 6.6736 6.6736 k = 0.2317-0.1180-0.0061 ( 5011 PWs) bands (ev): -27.4668 -27.4668 -16.3354 -16.3354 -16.3181 -16.3181 -11.1777 -11.1777 -11.1288 -11.1288 -10.8937 -10.8937 -10.8458 -10.8458 -5.6015 -5.6015 -3.6553 -3.6553 -2.5801 -2.5801 -2.4224 -2.4224 -2.3437 -2.3437 -2.2353 -2.2353 -2.1520 -2.1520 -0.6690 -0.6690 -0.1663 -0.1663 0.6380 0.6380 5.5597 5.5597 5.6792 5.6792 5.7920 5.7920 6.6509 6.6509 k = 0.2439-0.1242-0.0064 ( 5011 PWs) bands (ev): -27.4665 -27.4665 -16.3353 -16.3353 -16.3171 -16.3171 -11.1742 -11.1742 -11.1273 -11.1273 -10.8955 -10.8955 -10.8474 -10.8474 -5.6002 -5.6002 -3.6427 -3.6427 -2.5947 -2.5947 -2.4408 -2.4408 -2.3521 -2.3521 -2.2357 -2.2357 -2.1551 -2.1551 -0.6616 -0.6616 -0.2019 -0.2019 0.6200 0.6200 5.5591 5.5591 5.6723 5.6723 5.7970 5.7970 6.6256 6.6256 k = 0.2561-0.1304-0.0067 ( 5010 PWs) bands (ev): -27.4662 -27.4662 -16.3351 -16.3351 -16.3159 -16.3159 -11.1715 -11.1715 -11.1250 -11.1250 -10.8974 -10.8974 -10.8490 -10.8490 -5.5989 -5.5989 -3.6299 -3.6299 -2.6102 -2.6102 -2.4585 -2.4585 -2.3603 -2.3603 -2.2362 -2.2362 -2.1581 -2.1581 -0.6544 -0.6544 -0.2374 -0.2374 0.6028 0.6028 5.5583 5.5583 5.6648 5.6648 5.8023 5.8023 6.5987 6.5987 k = 0.2683-0.1366-0.0070 ( 5012 PWs) bands (ev): -27.4658 -27.4658 -16.3350 -16.3350 -16.3149 -16.3149 -11.1696 -11.1696 -11.1219 -11.1219 -10.8993 -10.8993 -10.8505 -10.8505 -5.5977 -5.5977 -3.6169 -3.6169 -2.6267 -2.6267 -2.4754 -2.4754 -2.3684 -2.3684 -2.2368 -2.2368 -2.1610 -2.1610 -0.6473 -0.6473 -0.2726 -0.2726 0.5864 0.5864 5.5574 5.5574 5.6569 5.6569 5.8076 5.8076 6.5708 6.5708 k = 0.2805-0.1428-0.0074 ( 5013 PWs) bands (ev): -27.4655 -27.4655 -16.3349 -16.3349 -16.3138 -16.3138 -11.1685 -11.1685 -11.1182 -11.1182 -10.9012 -10.9012 -10.8520 -10.8520 -5.5964 -5.5964 -3.6039 -3.6039 -2.6441 -2.6441 -2.4915 -2.4915 -2.3764 -2.3764 -2.2374 -2.2374 -2.1637 -2.1637 -0.6403 -0.6403 -0.3072 -0.3072 0.5709 0.5709 5.5564 5.5564 5.6492 5.6492 5.8127 5.8127 6.5423 6.5423 k = 0.2927-0.1490-0.0077 ( 5019 PWs) bands (ev): -27.4652 -27.4652 -16.3348 -16.3348 -16.3127 -16.3127 -11.1680 -11.1680 -11.1138 -11.1138 -10.9031 -10.9031 -10.8534 -10.8534 -5.5953 -5.5953 -3.5909 -3.5909 -2.6622 -2.6622 -2.5066 -2.5066 -2.3840 -2.3840 -2.2380 -2.2380 -2.1663 -2.1663 -0.6336 -0.6336 -0.3411 -0.3411 0.5562 0.5562 5.5551 5.5551 5.6416 5.6416 5.8177 5.8177 6.5137 6.5137 k = 0.3049-0.1552-0.0080 ( 5016 PWs) bands (ev): -27.4649 -27.4649 -16.3346 -16.3346 -16.3117 -16.3117 -11.1681 -11.1681 -11.1091 -11.1091 -10.9048 -10.9048 -10.8547 -10.8547 -5.5941 -5.5941 -3.5779 -3.5779 -2.6808 -2.6808 -2.5206 -2.5206 -2.3914 -2.3914 -2.2387 -2.2387 -2.1687 -2.1687 -0.6272 -0.6272 -0.3739 -0.3739 0.5423 0.5423 5.5535 5.5535 5.6345 5.6345 5.8223 5.8223 6.4851 6.4851 k = 0.3171-0.1614-0.0083 ( 5014 PWs) bands (ev): -27.4646 -27.4646 -16.3345 -16.3345 -16.3106 -16.3106 -11.1685 -11.1685 -11.1042 -11.1042 -10.9066 -10.9066 -10.8559 -10.8559 -5.5930 -5.5930 -3.5650 -3.5650 -2.6999 -2.6999 -2.5337 -2.5337 -2.3985 -2.3985 -2.2394 -2.2394 -2.1710 -2.1710 -0.6211 -0.6211 -0.4056 -0.4056 0.5293 0.5293 5.5518 5.5518 5.6279 5.6279 5.8266 5.8266 6.4570 6.4570 k = 0.3293-0.1676-0.0086 ( 5009 PWs) bands (ev): -27.4643 -27.4643 -16.3344 -16.3344 -16.3096 -16.3096 -11.1691 -11.1691 -11.0992 -11.0992 -10.9082 -10.9082 -10.8571 -10.8571 -5.5920 -5.5920 -3.5523 -3.5523 -2.7190 -2.7190 -2.5458 -2.5458 -2.4052 -2.4052 -2.2402 -2.2402 -2.1731 -2.1731 -0.6153 -0.6153 -0.4358 -0.4358 0.5170 0.5170 5.5498 5.5498 5.6219 5.6219 5.8307 5.8307 6.4294 6.4294 k = 0.3415-0.1738-0.0090 ( 5015 PWs) bands (ev): -27.4641 -27.4641 -16.3343 -16.3343 -16.3087 -16.3087 -11.1699 -11.1699 -11.0942 -11.0942 -10.9098 -10.9098 -10.8582 -10.8582 -5.5910 -5.5910 -3.5399 -3.5399 -2.7381 -2.7381 -2.5569 -2.5569 -2.4115 -2.4115 -2.2409 -2.2409 -2.1751 -2.1751 -0.6099 -0.6099 -0.4645 -0.4645 0.5055 0.5055 5.5476 5.5476 5.6165 5.6165 5.8345 5.8345 6.4027 6.4027 k = 0.3537-0.1800-0.0093 ( 5018 PWs) bands (ev): -27.4638 -27.4638 -16.3342 -16.3342 -16.3078 -16.3078 -11.1708 -11.1708 -11.0893 -11.0893 -10.9112 -10.9112 -10.8592 -10.8592 -5.5901 -5.5901 -3.5278 -3.5278 -2.7568 -2.7568 -2.5672 -2.5672 -2.4175 -2.4175 -2.2417 -2.2417 -2.1769 -2.1769 -0.6050 -0.6050 -0.4914 -0.4914 0.4949 0.4949 5.5453 5.5453 5.6117 5.6117 5.8380 5.8380 6.3770 6.3770 k = 0.3659-0.1862-0.0096 ( 5024 PWs) bands (ev): -27.4636 -27.4636 -16.3341 -16.3341 -16.3069 -16.3069 -11.1718 -11.1718 -11.0847 -11.0847 -10.9126 -10.9126 -10.8602 -10.8602 -5.5893 -5.5893 -3.5162 -3.5162 -2.7750 -2.7750 -2.5767 -2.5767 -2.4230 -2.4230 -2.2425 -2.2425 -2.1785 -2.1785 -0.6008 -0.6008 -0.5162 -0.5162 0.4850 0.4850 5.5429 5.5429 5.6075 5.6075 5.8414 5.8414 6.3524 6.3524 k = 0.3780-0.1924-0.0099 ( 5023 PWs) bands (ev): -27.4633 -27.4633 -16.3340 -16.3340 -16.3062 -16.3062 -11.1728 -11.1728 -11.0803 -11.0803 -10.9138 -10.9138 -10.8610 -10.8610 -5.5885 -5.5885 -3.5051 -3.5051 -2.7924 -2.7924 -2.5854 -2.5854 -2.4281 -2.4281 -2.2433 -2.2433 -2.1799 -2.1799 -0.5976 -0.5976 -0.5385 -0.5385 0.4760 0.4760 5.5404 5.5404 5.6039 5.6039 5.8447 5.8447 6.3291 6.3291 k = 0.3902-0.1987-0.0102 ( 5027 PWs) bands (ev): -27.4631 -27.4631 -16.3339 -16.3339 -16.3054 -16.3054 -11.1737 -11.1737 -11.0762 -11.0762 -10.9149 -10.9149 -10.8618 -10.8618 -5.5878 -5.5878 -3.4946 -3.4946 -2.8089 -2.8089 -2.5932 -2.5932 -2.4327 -2.4327 -2.2441 -2.2441 -2.1812 -2.1812 -0.5965 -0.5965 -0.5571 -0.5571 0.4678 0.4678 5.5381 5.5381 5.6008 5.6008 5.8478 5.8478 6.3074 6.3074 k = 0.4024-0.2049-0.0106 ( 5027 PWs) bands (ev): -27.4629 -27.4629 -16.3338 -16.3338 -16.3048 -16.3048 -11.1747 -11.1747 -11.0725 -11.0725 -10.9159 -10.9159 -10.8625 -10.8625 -5.5872 -5.5872 -3.4848 -3.4848 -2.8243 -2.8243 -2.6002 -2.6002 -2.4369 -2.4369 -2.2448 -2.2448 -2.1824 -2.1824 -0.6003 -0.6003 -0.5692 -0.5692 0.4604 0.4604 5.5358 5.5358 5.5981 5.5981 5.8507 5.8507 6.2872 6.2872 k = 0.4146-0.2111-0.0109 ( 5029 PWs) bands (ev): -27.4628 -27.4628 -16.3337 -16.3337 -16.3042 -16.3042 -11.1755 -11.1755 -11.0691 -11.0691 -10.9168 -10.9168 -10.8631 -10.8631 -5.5866 -5.5866 -3.4758 -3.4758 -2.8383 -2.8383 -2.6065 -2.6065 -2.4406 -2.4406 -2.2455 -2.2455 -2.1833 -2.1833 -0.6104 -0.6104 -0.5732 -0.5732 0.4538 0.4538 5.5337 5.5337 5.5958 5.5958 5.8535 5.8535 6.2689 6.2689 k = 0.4268-0.2173-0.0112 ( 5026 PWs) bands (ev): -27.4626 -27.4626 -16.3337 -16.3337 -16.3036 -16.3036 -11.1763 -11.1763 -11.0661 -11.0661 -10.9175 -10.9175 -10.8636 -10.8636 -5.5861 -5.5861 -3.4678 -3.4678 -2.8508 -2.8508 -2.6119 -2.6119 -2.4438 -2.4438 -2.2461 -2.2461 -2.1842 -2.1842 -0.6229 -0.6229 -0.5731 -0.5731 0.4481 0.4481 5.5319 5.5319 5.5938 5.5938 5.8562 5.8562 6.2525 6.2525 k = 0.4390-0.2235-0.0115 ( 5021 PWs) bands (ev): -27.4625 -27.4625 -16.3336 -16.3336 -16.3032 -16.3032 -11.1769 -11.1769 -11.0636 -11.0636 -10.9181 -10.9181 -10.8641 -10.8641 -5.5857 -5.5857 -3.4608 -3.4608 -2.8617 -2.8617 -2.6165 -2.6165 -2.4465 -2.4465 -2.2467 -2.2467 -2.1848 -2.1848 -0.6347 -0.6347 -0.5718 -0.5718 0.4433 0.4433 5.5304 5.5304 5.5921 5.5921 5.8586 5.8586 6.2383 6.2383 k = 0.4512-0.2297-0.0118 ( 5026 PWs) bands (ev): -27.4624 -27.4624 -16.3336 -16.3336 -16.3028 -16.3028 -11.1775 -11.1775 -11.0615 -11.0615 -10.9186 -10.9186 -10.8644 -10.8644 -5.5854 -5.5854 -3.4549 -3.4549 -2.8708 -2.8708 -2.6203 -2.6203 -2.4487 -2.4487 -2.2472 -2.2472 -2.1854 -2.1854 -0.6448 -0.6448 -0.5704 -0.5704 0.4393 0.4393 5.5291 5.5291 5.5908 5.5908 5.8607 5.8607 6.2264 6.2264 k = 0.4634-0.2359-0.0122 ( 5024 PWs) bands (ev): -27.4623 -27.4623 -16.3336 -16.3336 -16.3025 -16.3025 -11.1779 -11.1779 -11.0599 -11.0599 -10.9190 -10.9190 -10.8647 -10.8647 -5.5852 -5.5852 -3.4502 -3.4502 -2.8780 -2.8780 -2.6233 -2.6233 -2.4505 -2.4505 -2.2475 -2.2475 -2.1858 -2.1858 -0.6528 -0.6528 -0.5692 -0.5692 0.4362 0.4362 5.5281 5.5281 5.5897 5.5897 5.8625 5.8625 6.2169 6.2169 k = 0.4756-0.2421-0.0125 ( 5023 PWs) bands (ev): -27.4622 -27.4622 -16.3335 -16.3335 -16.3023 -16.3023 -11.1783 -11.1783 -11.0587 -11.0587 -10.9193 -10.9193 -10.8649 -10.8649 -5.5850 -5.5850 -3.4468 -3.4468 -2.8832 -2.8832 -2.6254 -2.6254 -2.4517 -2.4517 -2.2478 -2.2478 -2.1861 -2.1861 -0.6586 -0.6586 -0.5682 -0.5682 0.4340 0.4340 5.5274 5.5274 5.5890 5.5890 5.8639 5.8639 6.2100 6.2100 k = 0.4878-0.2483-0.0128 ( 5024 PWs) bands (ev): -27.4622 -27.4622 -16.3335 -16.3335 -16.3022 -16.3022 -11.1785 -11.1785 -11.0580 -11.0580 -10.9195 -10.9195 -10.8650 -10.8650 -5.5849 -5.5849 -3.4447 -3.4447 -2.8864 -2.8864 -2.6267 -2.6267 -2.4525 -2.4525 -2.2480 -2.2480 -2.1862 -2.1862 -0.6622 -0.6622 -0.5676 -0.5676 0.4327 0.4327 5.5270 5.5270 5.5885 5.5885 5.8647 5.8647 6.2059 6.2059 k = 0.5000-0.2545-0.0131 ( 5016 PWs) bands (ev): -27.4622 -27.4622 -16.3335 -16.3335 -16.3021 -16.3021 -11.1785 -11.1785 -11.0578 -11.0578 -10.9195 -10.9195 -10.8650 -10.8650 -5.5848 -5.5848 -3.4440 -3.4440 -2.8875 -2.8875 -2.6271 -2.6271 -2.4527 -2.4527 -2.2480 -2.2480 -2.1863 -2.1863 -0.6633 -0.6633 -0.5674 -0.5674 0.4322 0.4322 5.5268 5.5268 5.5883 5.5883 5.8650 5.8650 6.2045 6.2045 k = 0.5000-0.2545 0.2249 ( 5006 PWs) bands (ev): -27.4622 -27.4622 -16.3275 -16.3275 -16.3083 -16.3083 -11.1700 -11.1700 -11.0540 -11.0540 -10.9301 -10.9301 -10.8679 -10.8679 -5.5625 -5.5625 -3.5629 -3.5629 -2.7627 -2.7627 -2.5802 -2.5802 -2.5413 -2.5413 -2.2256 -2.2256 -2.1961 -2.1961 -0.6413 -0.6413 -0.5773 -0.5773 0.4347 0.4347 5.2760 5.2760 5.5538 5.5538 5.8702 5.8702 6.7097 6.7097 k = 0.4886-0.2487 0.2198 ( 5006 PWs) bands (ev): -27.4622 -27.4622 -16.3275 -16.3275 -16.3083 -16.3083 -11.1699 -11.1699 -11.0543 -11.0543 -10.9300 -10.9300 -10.8678 -10.8678 -5.5627 -5.5627 -3.5619 -3.5619 -2.7626 -2.7626 -2.5856 -2.5856 -2.5363 -2.5363 -2.2261 -2.2261 -2.1954 -2.1954 -0.6407 -0.6407 -0.5767 -0.5767 0.4350 0.4350 5.2776 5.2776 5.5537 5.5537 5.8704 5.8704 6.7078 6.7078 k = 0.4773-0.2430 0.2147 ( 5006 PWs) bands (ev): -27.4622 -27.4622 -16.3275 -16.3275 -16.3084 -16.3084 -11.1698 -11.1698 -11.0551 -11.0551 -10.9297 -10.9297 -10.8677 -10.8677 -5.5634 -5.5634 -3.5592 -3.5592 -2.7622 -2.7622 -2.5972 -2.5972 -2.5254 -2.5254 -2.2275 -2.2275 -2.1936 -2.1936 -0.6388 -0.6388 -0.5751 -0.5751 0.4360 0.4360 5.2823 5.2823 5.5533 5.5533 5.8711 5.8711 6.7024 6.7024 k = 0.4659-0.2372 0.2096 ( 5012 PWs) bands (ev): -27.4623 -27.4623 -16.3276 -16.3276 -16.3085 -16.3085 -11.1696 -11.1696 -11.0564 -11.0564 -10.9292 -10.9292 -10.8675 -10.8675 -5.5644 -5.5644 -3.5547 -3.5547 -2.7618 -2.7618 -2.6107 -2.6107 -2.5130 -2.5130 -2.2296 -2.2296 -2.1909 -2.1909 -0.6356 -0.6356 -0.5724 -0.5724 0.4376 0.4376 5.2902 5.2902 5.5526 5.5526 5.8722 5.8722 6.6935 6.6935 k = 0.4545-0.2314 0.2045 ( 5014 PWs) bands (ev): -27.4623 -27.4623 -16.3277 -16.3277 -16.3087 -16.3087 -11.1692 -11.1692 -11.0582 -11.0582 -10.9285 -10.9285 -10.8671 -10.8671 -5.5659 -5.5659 -3.5486 -3.5486 -2.7618 -2.7618 -2.6243 -2.6243 -2.5002 -2.5002 -2.2320 -2.2320 -2.1876 -2.1876 -0.6311 -0.6311 -0.5686 -0.5686 0.4398 0.4398 5.3012 5.3012 5.5518 5.5518 5.8737 5.8737 6.6815 6.6815 k = 0.4432-0.2256 0.1994 ( 5007 PWs) bands (ev): -27.4624 -27.4624 -16.3279 -16.3279 -16.3089 -16.3089 -11.1688 -11.1688 -11.0605 -11.0605 -10.9276 -10.9276 -10.8667 -10.8667 -5.5677 -5.5677 -3.5407 -3.5407 -2.7630 -2.7630 -2.6366 -2.6366 -2.4875 -2.4875 -2.2345 -2.2345 -2.1839 -2.1839 -0.6254 -0.6254 -0.5638 -0.5638 0.4428 0.4428 5.3151 5.3151 5.5507 5.5507 5.8756 5.8756 6.6665 6.6665 k = 0.4318-0.2198 0.1943 ( 5011 PWs) bands (ev): -27.4625 -27.4625 -16.3280 -16.3280 -16.3091 -16.3091 -11.1683 -11.1683 -11.0632 -11.0632 -10.9265 -10.9265 -10.8662 -10.8662 -5.5699 -5.5699 -3.5314 -3.5314 -2.7664 -2.7664 -2.6466 -2.6466 -2.4751 -2.4751 -2.2371 -2.2371 -2.1800 -2.1800 -0.6185 -0.6185 -0.5579 -0.5579 0.4464 0.4464 5.3319 5.3319 5.5495 5.5495 5.8778 5.8778 6.6490 6.6490 k = 0.4205-0.2140 0.1892 ( 5011 PWs) bands (ev): -27.4627 -27.4627 -16.3282 -16.3282 -16.3095 -16.3095 -11.1677 -11.1677 -11.0664 -11.0664 -10.9252 -10.9252 -10.8656 -10.8656 -5.5724 -5.5724 -3.5206 -3.5206 -2.7730 -2.7730 -2.6530 -2.6530 -2.4629 -2.4629 -2.2395 -2.2395 -2.1759 -2.1759 -0.6108 -0.6108 -0.5509 -0.5509 0.4506 0.4506 5.3514 5.3514 5.5483 5.5483 5.8802 5.8802 6.6293 6.6293 k = 0.4091-0.2082 0.1840 ( 5008 PWs) bands (ev): -27.4628 -27.4628 -16.3285 -16.3285 -16.3098 -16.3098 -11.1670 -11.1670 -11.0700 -11.0700 -10.9239 -10.9239 -10.8649 -10.8649 -5.5751 -5.5751 -3.5086 -3.5086 -2.7832 -2.7832 -2.6552 -2.6552 -2.4511 -2.4511 -2.2419 -2.2419 -2.1717 -2.1717 -0.6023 -0.6023 -0.5427 -0.5427 0.4556 0.4556 5.3732 5.3732 5.5472 5.5472 5.8827 5.8827 6.6079 6.6079 k = 0.3977-0.2025 0.1789 ( 5009 PWs) bands (ev): -27.4630 -27.4630 -16.3287 -16.3287 -16.3102 -16.3102 -11.1664 -11.1664 -11.0739 -11.0739 -10.9223 -10.9223 -10.8642 -10.8642 -5.5781 -5.5781 -3.4957 -3.4957 -2.7967 -2.7967 -2.6534 -2.6534 -2.4396 -2.4396 -2.2441 -2.2441 -2.1676 -2.1676 -0.5935 -0.5935 -0.5329 -0.5329 0.4612 0.4612 5.3971 5.3971 5.5465 5.5465 5.8854 5.8854 6.5852 6.5852 k = 0.3864-0.1967 0.1738 ( 5012 PWs) bands (ev): -27.4632 -27.4632 -16.3290 -16.3290 -16.3106 -16.3106 -11.1656 -11.1656 -11.0781 -11.0781 -10.9207 -10.9207 -10.8634 -10.8634 -5.5813 -5.5813 -3.4819 -3.4819 -2.8128 -2.8128 -2.6481 -2.6481 -2.4283 -2.4283 -2.2460 -2.2460 -2.1634 -2.1634 -0.5849 -0.5849 -0.5213 -0.5213 0.4675 0.4675 5.4222 5.4222 5.5467 5.5467 5.8880 5.8880 6.5616 6.5616 k = 0.3750-0.1909 0.1687 ( 5011 PWs) bands (ev): -27.4634 -27.4634 -16.3293 -16.3293 -16.3111 -16.3111 -11.1649 -11.1649 -11.0825 -11.0825 -10.9190 -10.9190 -10.8624 -10.8624 -5.5846 -5.5846 -3.4677 -3.4677 -2.8304 -2.8304 -2.6402 -2.6402 -2.4173 -2.4173 -2.2478 -2.2478 -2.1592 -2.1592 -0.5768 -0.5768 -0.5075 -0.5075 0.4746 0.4746 5.4474 5.4474 5.5489 5.5489 5.8906 5.8906 6.5375 6.5375 k = 0.3636-0.1851 0.1636 ( 5014 PWs) bands (ev): -27.4636 -27.4636 -16.3296 -16.3296 -16.3116 -16.3116 -11.1642 -11.1642 -11.0872 -11.0872 -10.9172 -10.9172 -10.8615 -10.8615 -5.5880 -5.5880 -3.4535 -3.4535 -2.8485 -2.8485 -2.6303 -2.6303 -2.4065 -2.4065 -2.2493 -2.2493 -2.1552 -2.1552 -0.5696 -0.5696 -0.4914 -0.4914 0.4824 0.4824 5.4702 5.4702 5.5553 5.5553 5.8928 5.8928 6.5133 6.5133 k = 0.3523-0.1793 0.1585 ( 5018 PWs) bands (ev): -27.4638 -27.4638 -16.3300 -16.3300 -16.3122 -16.3122 -11.1635 -11.1635 -11.0921 -11.0921 -10.9153 -10.9153 -10.8604 -10.8604 -5.5915 -5.5915 -3.4396 -3.4396 -2.8664 -2.8664 -2.6187 -2.6187 -2.3959 -2.3959 -2.2505 -2.2505 -2.1512 -2.1512 -0.5635 -0.5635 -0.4730 -0.4730 0.4909 0.4909 5.4870 5.4870 5.5692 5.5692 5.8947 5.8947 6.4896 6.4896 k = 0.3409-0.1735 0.1534 ( 5012 PWs) bands (ev): -27.4641 -27.4641 -16.3303 -16.3303 -16.3128 -16.3128 -11.1629 -11.1629 -11.0970 -11.0970 -10.9133 -10.9133 -10.8593 -10.8593 -5.5949 -5.5949 -3.4268 -3.4268 -2.8831 -2.8831 -2.6059 -2.6059 -2.3855 -2.3855 -2.2515 -2.2515 -2.1474 -2.1474 -0.5586 -0.5586 -0.4523 -0.4523 0.5001 0.5001 5.4960 5.4960 5.5921 5.5921 5.8962 5.8962 6.4667 6.4667 k = 0.3295-0.1678 0.1483 ( 5017 PWs) bands (ev): -27.4643 -27.4643 -16.3307 -16.3307 -16.3134 -16.3134 -11.1624 -11.1624 -11.1020 -11.1020 -10.9113 -10.9113 -10.8581 -10.8581 -5.5983 -5.5983 -3.4155 -3.4155 -2.8980 -2.8980 -2.5920 -2.5920 -2.3753 -2.3753 -2.2523 -2.2523 -2.1438 -2.1438 -0.5549 -0.5549 -0.4295 -0.4295 0.5101 0.5101 5.4994 5.4994 5.6214 5.6214 5.8970 5.8970 6.4452 6.4452 k = 0.3182-0.1620 0.1431 ( 5017 PWs) bands (ev): -27.4646 -27.4646 -16.3311 -16.3311 -16.3140 -16.3140 -11.1621 -11.1621 -11.1069 -11.1069 -10.9093 -10.9093 -10.8569 -10.8569 -5.6017 -5.6017 -3.4066 -3.4066 -2.9101 -2.9101 -2.5773 -2.5773 -2.3653 -2.3653 -2.2527 -2.2527 -2.1403 -2.1403 -0.5524 -0.5524 -0.4048 -0.4048 0.5209 0.5209 5.4998 5.4998 5.6540 5.6540 5.8971 5.8971 6.4257 6.4257 k = 0.3068-0.1562 0.1380 ( 5016 PWs) bands (ev): -27.4649 -27.4649 -16.3314 -16.3314 -16.3147 -16.3147 -11.1622 -11.1622 -11.1116 -11.1116 -10.9072 -10.9072 -10.8556 -10.8556 -5.6049 -5.6049 -3.4008 -3.4008 -2.9187 -2.9187 -2.5619 -2.5619 -2.3554 -2.3554 -2.2529 -2.2529 -2.1369 -2.1369 -0.5511 -0.5511 -0.3784 -0.3784 0.5324 0.5324 5.4988 5.4988 5.6878 5.6878 5.8962 5.8962 6.4088 6.4088 k = 0.2955-0.1504 0.1329 ( 5015 PWs) bands (ev): -27.4652 -27.4652 -16.3318 -16.3318 -16.3154 -16.3154 -11.1626 -11.1626 -11.1160 -11.1160 -10.9052 -10.9052 -10.8543 -10.8543 -5.6079 -5.6079 -3.3987 -3.3987 -2.9229 -2.9229 -2.5460 -2.5460 -2.3457 -2.3457 -2.2528 -2.2528 -2.1338 -2.1338 -0.5510 -0.5510 -0.3504 -0.3504 0.5448 0.5448 5.4971 5.4971 5.7213 5.7213 5.8943 5.8943 6.3954 6.3954 k = 0.2841-0.1446 0.1278 ( 5013 PWs) bands (ev): -27.4654 -27.4654 -16.3322 -16.3322 -16.3161 -16.3161 -11.1636 -11.1636 -11.1199 -11.1199 -10.9031 -10.9031 -10.8529 -10.8529 -5.6108 -5.6108 -3.4007 -3.4007 -2.9225 -2.9225 -2.5297 -2.5297 -2.3362 -2.3362 -2.2524 -2.2524 -2.1308 -2.1308 -0.5521 -0.5521 -0.3212 -0.3212 0.5579 0.5579 5.4951 5.4951 5.7535 5.7535 5.8911 5.8911 6.3860 6.3860 k = 0.2727-0.1388 0.1227 ( 5016 PWs) bands (ev): -27.4657 -27.4657 -16.3326 -16.3326 -16.3168 -16.3168 -11.1652 -11.1652 -11.1232 -11.1232 -10.9010 -10.9010 -10.8514 -10.8514 -5.6134 -5.6134 -3.4071 -3.4071 -2.9171 -2.9171 -2.5130 -2.5130 -2.3269 -2.3269 -2.2518 -2.2518 -2.1281 -2.1281 -0.5544 -0.5544 -0.2908 -0.2908 0.5719 0.5719 5.4931 5.4931 5.7832 5.7832 5.8866 5.8866 6.3818 6.3818 k = 0.2614-0.1330 0.1176 ( 5018 PWs) bands (ev): -27.4660 -27.4660 -16.3330 -16.3330 -16.3176 -16.3176 -11.1675 -11.1675 -11.1257 -11.1257 -10.8990 -10.8990 -10.8499 -10.8499 -5.6158 -5.6158 -3.4175 -3.4175 -2.9070 -2.9070 -2.4962 -2.4962 -2.3179 -2.3179 -2.2509 -2.2509 -2.1255 -2.1255 -0.5579 -0.5579 -0.2595 -0.2595 0.5866 0.5866 5.4912 5.4912 5.8094 5.8094 5.8805 5.8805 6.3833 6.3833 k = 0.2500-0.1273 0.1125 ( 5018 PWs) bands (ev): -27.4663 -27.4663 -16.3334 -16.3334 -16.3183 -16.3183 -11.1706 -11.1706 -11.1275 -11.1275 -10.8970 -10.8970 -10.8484 -10.8484 -5.6179 -5.6179 -3.4316 -3.4316 -2.8925 -2.8925 -2.4793 -2.4793 -2.3091 -2.3091 -2.2497 -2.2497 -2.1231 -2.1231 -0.5625 -0.5625 -0.2275 -0.2275 0.6022 0.6022 5.4897 5.4897 5.8311 5.8311 5.8732 5.8732 6.3910 6.3910 k = 0.2386-0.1215 0.1074 ( 5017 PWs) bands (ev): -27.4666 -27.4666 -16.3338 -16.3338 -16.3191 -16.3191 -11.1744 -11.1744 -11.1287 -11.1287 -10.8950 -10.8950 -10.8468 -10.8468 -5.6198 -5.6198 -3.4488 -3.4488 -2.8743 -2.8743 -2.4624 -2.4624 -2.3006 -2.3006 -2.2482 -2.2482 -2.1210 -2.1210 -0.5684 -0.5684 -0.1950 -0.1950 0.6186 0.6186 5.4886 5.4886 5.8464 5.8464 5.8662 5.8662 6.4051 6.4051 k = 0.2273-0.1157 0.1022 ( 5016 PWs) bands (ev): -27.4669 -27.4669 -16.3342 -16.3342 -16.3199 -16.3199 -11.1786 -11.1786 -11.1292 -11.1292 -10.8931 -10.8931 -10.8453 -10.8453 -5.6213 -5.6213 -3.4683 -3.4683 -2.8531 -2.8531 -2.4456 -2.4456 -2.2925 -2.2925 -2.2465 -2.2465 -2.1189 -2.1189 -0.5753 -0.5753 -0.1623 -0.1623 0.6359 0.6359 5.4880 5.4880 5.8460 5.8460 5.8685 5.8685 6.4251 6.4251 k = 0.2159-0.1099 0.0971 ( 5021 PWs) bands (ev): -27.4672 -27.4672 -16.3345 -16.3345 -16.3206 -16.3206 -11.1832 -11.1832 -11.1294 -11.1294 -10.8913 -10.8913 -10.8437 -10.8437 -5.6226 -5.6226 -3.4897 -3.4897 -2.8295 -2.8295 -2.4291 -2.4291 -2.2847 -2.2847 -2.2445 -2.2445 -2.1171 -2.1171 -0.5834 -0.5834 -0.1296 -0.1296 0.6539 0.6539 5.4880 5.4880 5.8345 5.8345 5.8764 5.8764 6.4500 6.4500 k = 0.2045-0.1041 0.0920 ( 5025 PWs) bands (ev): -27.4675 -27.4675 -16.3348 -16.3348 -16.3214 -16.3214 -11.1880 -11.1880 -11.1292 -11.1292 -10.8895 -10.8895 -10.8421 -10.8421 -5.6237 -5.6237 -3.5123 -3.5123 -2.8040 -2.8040 -2.4128 -2.4128 -2.2774 -2.2774 -2.2422 -2.2422 -2.1154 -2.1154 -0.5925 -0.5925 -0.0972 -0.0972 0.6728 0.6728 5.4887 5.4887 5.8200 5.8200 5.8822 5.8822 6.4785 6.4785 k = 0.1932-0.0983 0.0869 ( 5020 PWs) bands (ev): -27.4678 -27.4678 -16.3352 -16.3352 -16.3222 -16.3222 -11.1929 -11.1929 -11.1289 -11.1289 -10.8878 -10.8878 -10.8404 -10.8404 -5.6244 -5.6244 -3.5356 -3.5356 -2.7772 -2.7772 -2.3968 -2.3968 -2.2706 -2.2706 -2.2395 -2.2395 -2.1138 -2.1138 -0.6025 -0.6025 -0.0653 -0.0653 0.6924 0.6924 5.4902 5.4902 5.8039 5.8039 5.8857 5.8857 6.5089 6.5089 k = 0.1818-0.0926 0.0818 ( 5016 PWs) bands (ev): -27.4680 -27.4680 -16.3354 -16.3354 -16.3229 -16.3229 -11.1978 -11.1978 -11.1283 -11.1283 -10.8862 -10.8862 -10.8388 -10.8388 -5.6249 -5.6249 -3.5593 -3.5593 -2.7496 -2.7496 -2.3813 -2.3813 -2.2644 -2.2644 -2.2365 -2.2365 -2.1123 -2.1123 -0.6133 -0.6133 -0.0342 -0.0342 0.7127 0.7127 5.4924 5.4924 5.7866 5.7866 5.8871 5.8871 6.5391 6.5391 k = 0.1705-0.0868 0.0767 ( 5021 PWs) bands (ev): -27.4683 -27.4683 -16.3357 -16.3357 -16.3237 -16.3237 -11.2026 -11.2026 -11.1277 -11.1277 -10.8847 -10.8847 -10.8372 -10.8372 -5.6251 -5.6251 -3.5829 -3.5829 -2.7215 -2.7215 -2.3663 -2.3663 -2.2588 -2.2588 -2.2331 -2.2331 -2.1110 -2.1110 -0.6249 -0.6249 -0.0041 -0.0041 0.7335 0.7335 5.4955 5.4955 5.7684 5.7684 5.8870 5.8870 6.5657 6.5657 k = 0.1591-0.0810 0.0716 ( 5020 PWs) bands (ev): -27.4686 -27.4686 -16.3360 -16.3360 -16.3244 -16.3244 -11.2073 -11.2073 -11.1270 -11.1270 -10.8832 -10.8832 -10.8357 -10.8357 -5.6251 -5.6251 -3.6061 -3.6061 -2.6934 -2.6934 -2.3519 -2.3519 -2.2540 -2.2540 -2.2293 -2.2293 -2.1097 -2.1097 -0.6371 -0.6371 0.0248 0.0248 0.7548 0.7548 5.4993 5.4993 5.7498 5.7498 5.8857 5.8857 6.5765 6.5765 k = 0.1477-0.0752 0.0665 ( 5023 PWs) bands (ev): -27.4688 -27.4688 -16.3362 -16.3362 -16.3251 -16.3251 -11.2119 -11.2119 -11.1263 -11.1263 -10.8819 -10.8819 -10.8341 -10.8341 -5.6249 -5.6249 -3.6288 -3.6288 -2.6655 -2.6655 -2.3383 -2.3383 -2.2497 -2.2497 -2.2253 -2.2253 -2.1084 -2.1084 -0.6497 -0.6497 0.0522 0.0522 0.7765 0.7765 5.5040 5.5040 5.7308 5.7308 5.8835 5.8835 6.5411 6.5411 k = 0.1364-0.0694 0.0613 ( 5026 PWs) bands (ev): -27.4690 -27.4690 -16.3364 -16.3364 -16.3258 -16.3258 -11.2162 -11.2162 -11.1256 -11.1256 -10.8807 -10.8807 -10.8327 -10.8327 -5.6245 -5.6245 -3.6506 -3.6506 -2.6382 -2.6382 -2.3254 -2.3254 -2.2461 -2.2461 -2.2211 -2.2211 -2.1071 -2.1071 -0.6626 -0.6626 0.0781 0.0781 0.7982 0.7982 5.5095 5.5095 5.7119 5.7119 5.8808 5.8808 6.4821 6.4821 k = 0.1250-0.0636 0.0562 ( 5027 PWs) bands (ev): -27.4693 -27.4693 -16.3365 -16.3365 -16.3265 -16.3265 -11.2203 -11.2203 -11.1249 -11.1249 -10.8795 -10.8795 -10.8312 -10.8312 -5.6239 -5.6239 -3.6714 -3.6714 -2.6118 -2.6118 -2.3133 -2.3133 -2.2430 -2.2430 -2.2169 -2.2169 -2.1059 -2.1059 -0.6756 -0.6756 0.1021 0.1021 0.8199 0.8199 5.5158 5.5158 5.6933 5.6933 5.8776 5.8776 6.4208 6.4208 k = 0.1136-0.0578 0.0511 ( 5028 PWs) bands (ev): -27.4695 -27.4695 -16.3367 -16.3367 -16.3272 -16.3272 -11.2241 -11.2241 -11.1243 -11.1243 -10.8785 -10.8785 -10.8299 -10.8299 -5.6233 -5.6233 -3.6910 -3.6910 -2.5865 -2.5865 -2.3022 -2.3022 -2.2402 -2.2402 -2.2128 -2.2128 -2.1046 -2.1046 -0.6885 -0.6885 0.1243 0.1243 0.8412 0.8412 5.5227 5.5227 5.6752 5.6752 5.8741 5.8741 6.3612 6.3612 k = 0.1023-0.0521 0.0460 ( 5031 PWs) bands (ev): -27.4697 -27.4697 -16.3368 -16.3368 -16.3278 -16.3278 -11.2276 -11.2276 -11.1236 -11.1236 -10.8775 -10.8775 -10.8287 -10.8287 -5.6226 -5.6226 -3.7091 -3.7091 -2.5627 -2.5627 -2.2920 -2.2920 -2.2377 -2.2377 -2.2089 -2.2089 -2.1032 -2.1032 -0.7011 -0.7011 0.1445 0.1445 0.8618 0.8618 5.5301 5.5301 5.6578 5.6578 5.8706 5.8706 6.3048 6.3048 k = 0.0909-0.0463 0.0409 ( 5032 PWs) bands (ev): -27.4698 -27.4698 -16.3369 -16.3369 -16.3283 -16.3283 -11.2309 -11.2309 -11.1231 -11.1231 -10.8767 -10.8767 -10.8275 -10.8275 -5.6218 -5.6218 -3.7258 -3.7258 -2.5406 -2.5406 -2.2829 -2.2829 -2.2355 -2.2355 -2.2053 -2.2053 -2.1018 -2.1018 -0.7131 -0.7131 0.1627 0.1627 0.8814 0.8814 5.5378 5.5378 5.6416 5.6416 5.8671 5.8671 6.2522 6.2522 k = 0.0795-0.0405 0.0358 ( 5035 PWs) bands (ev): -27.4700 -27.4700 -16.3369 -16.3369 -16.3289 -16.3289 -11.2337 -11.2337 -11.1225 -11.1225 -10.8759 -10.8759 -10.8265 -10.8265 -5.6210 -5.6210 -3.7408 -3.7408 -2.5204 -2.5204 -2.2749 -2.2749 -2.2336 -2.2336 -2.2021 -2.2021 -2.1004 -2.1004 -0.7245 -0.7245 0.1787 0.1787 0.8998 0.8998 5.5456 5.5456 5.6266 5.6266 5.8637 5.8637 6.2041 6.2041 k = 0.0682-0.0347 0.0307 ( 5032 PWs) bands (ev): -27.4701 -27.4701 -16.3370 -16.3370 -16.3293 -16.3293 -11.2362 -11.2362 -11.1221 -11.1221 -10.8753 -10.8753 -10.8255 -10.8255 -5.6203 -5.6203 -3.7540 -3.7540 -2.5023 -2.5023 -2.2680 -2.2680 -2.2319 -2.2319 -2.1993 -2.1993 -2.0989 -2.0989 -0.7348 -0.7348 0.1926 0.1926 0.9165 0.9165 5.5530 5.5530 5.6135 5.6135 5.8604 5.8604 6.1610 6.1610 k = 0.0568-0.0289 0.0256 ( 5032 PWs) bands (ev): -27.4702 -27.4702 -16.3370 -16.3370 -16.3298 -16.3298 -11.2384 -11.2384 -11.1217 -11.1217 -10.8747 -10.8747 -10.8248 -10.8248 -5.6196 -5.6196 -3.7653 -3.7653 -2.4867 -2.4867 -2.2623 -2.2623 -2.2303 -2.2303 -2.1969 -2.1969 -2.0975 -2.0975 -0.7440 -0.7440 0.2044 0.2044 0.9313 0.9313 5.5594 5.5594 5.6029 5.6029 5.8575 5.8575 6.1233 6.1233 k = 0.0455-0.0231 0.0204 ( 5034 PWs) bands (ev): -27.4703 -27.4703 -16.3370 -16.3370 -16.3301 -16.3301 -11.2402 -11.2402 -11.1213 -11.1213 -10.8743 -10.8743 -10.8241 -10.8241 -5.6190 -5.6190 -3.7747 -3.7747 -2.4736 -2.4736 -2.2577 -2.2577 -2.2290 -2.2290 -2.1949 -2.1949 -2.0962 -2.0962 -0.7518 -0.7518 0.2140 0.2140 0.9438 0.9438 5.5634 5.5634 5.5959 5.5959 5.8550 5.8550 6.0916 6.0916 k = 0.0341-0.0174 0.0153 ( 5037 PWs) bands (ev): -27.4704 -27.4704 -16.3370 -16.3370 -16.3304 -16.3304 -11.2416 -11.2416 -11.1211 -11.1211 -10.8739 -10.8739 -10.8236 -10.8236 -5.6185 -5.6185 -3.7821 -3.7821 -2.4632 -2.4632 -2.2543 -2.2543 -2.2279 -2.2279 -2.1934 -2.1934 -2.0951 -2.0951 -0.7581 -0.7581 0.2215 0.2215 0.9538 0.9538 5.5640 5.5640 5.5934 5.5934 5.8530 5.8530 6.0662 6.0662 k = 0.0227-0.0116 0.0102 ( 5030 PWs) bands (ev): -27.4704 -27.4704 -16.3370 -16.3370 -16.3306 -16.3306 -11.2426 -11.2426 -11.1209 -11.1209 -10.8737 -10.8737 -10.8232 -10.8232 -5.6181 -5.6181 -3.7874 -3.7874 -2.4557 -2.4557 -2.2519 -2.2519 -2.2271 -2.2271 -2.1922 -2.1922 -2.0942 -2.0942 -0.7627 -0.7627 0.2269 0.2269 0.9612 0.9612 5.5621 5.5621 5.5942 5.5942 5.8514 5.8514 6.0476 6.0476 k = 0.0114-0.0058 0.0051 ( 5024 PWs) bands (ev): -27.4705 -27.4705 -16.3369 -16.3369 -16.3307 -16.3307 -11.2432 -11.2432 -11.1208 -11.1208 -10.8735 -10.8735 -10.8230 -10.8230 -5.6179 -5.6179 -3.7906 -3.7906 -2.4512 -2.4512 -2.2505 -2.2505 -2.2266 -2.2266 -2.1916 -2.1916 -2.0936 -2.0936 -0.7655 -0.7655 0.2301 0.2301 0.9656 0.9656 5.5601 5.5601 5.5957 5.5957 5.8505 5.8505 6.0363 6.0363 k = 0.0000 0.0000 0.0000 ( 5025 PWs) bands (ev): -27.4705 -27.4705 -16.3369 -16.3369 -16.3308 -16.3308 -11.2434 -11.2434 -11.1207 -11.1207 -10.8735 -10.8735 -10.8229 -10.8229 -5.6178 -5.6178 -3.7917 -3.7917 -2.4496 -2.4496 -2.2500 -2.2500 -2.2264 -2.2264 -2.1914 -2.1914 -2.0935 -2.0935 -0.7665 -0.7665 0.2311 0.2311 0.9671 0.9671 5.5594 5.5594 5.5963 5.5963 5.8502 5.8502 6.0325 6.0325 Writing output data file KC2IN2.save init_run : 1.12s CPU 0.82s WALL ( 1 calls) electrons : 411.52s CPU 307.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.09s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 411.52s CPU 307.85s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.19s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 340 calls) cegterg : 348.83s CPU 270.57s WALL ( 462 calls) Called by sum_band: Called by *egterg: h_psi : 234.83s CPU 156.62s WALL ( 7766 calls) s_psi : 4.98s CPU 3.42s WALL ( 7766 calls) g_psi : 0.14s CPU 0.13s WALL ( 6964 calls) cdiaghg : 134.34s CPU 117.22s WALL ( 7304 calls) cegterg:over : 11.54s CPU 9.22s WALL ( 6964 calls) cegterg:upda : 5.98s CPU 4.71s WALL ( 6964 calls) cegterg:last : 2.87s CPU 2.51s WALL ( 1142 calls) cdiaghg:chol : 4.80s CPU 4.02s WALL ( 7304 calls) cdiaghg:inve : 1.85s CPU 1.64s WALL ( 7304 calls) cdiaghg:para : 8.96s CPU 8.26s WALL ( 14608 calls) Called by h_psi: h_psi:vloc : 221.55s CPU 147.09s WALL ( 7766 calls) h_psi:vnl : 13.12s CPU 9.41s WALL ( 7766 calls) add_vuspsi : 6.85s CPU 4.66s WALL ( 7766 calls) General routines calbec : 6.24s CPU 4.72s WALL ( 7766 calls) fft : 0.12s CPU 0.07s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 215.80s CPU 143.25s WALL ( 647092 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.33s CPU 0.51s WALL ( 680 calls) Parallel routines fft_scatter : 153.25s CPU 107.92s WALL ( 647115 calls) PWSCF : 7m27.05s CPU 6m13.53s WALL This run was terminated on: 22:39:53 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=