Program PWSCF v.5.1.1 starts on 12Jun2016 at 22:21:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./BaSi3Pd.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 32 9 2211 535 85 Max 84 33 10 2215 554 89 Sum 4019 1581 459 106233 26193 4159 bravais-lattice index = 14 lattice parameter (alat) = 11.2756 a.u. unit-cell volume = 664.2703 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 448.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.275565 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.728565 celldm(5)= -0.728565 celldm(6)= 0.457130 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.457130 0.889400 0.000000 ) a(3) = ( -0.728565 -0.444700 0.520994 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.513976 0.959704 ) b(2) = ( 0.000000 1.124354 0.959704 ) b(3) = ( 0.000000 0.000000 1.919407 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Pd 10.00 106.42000 Pd( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 336 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0000000 0.0000000 0.0188177), wk = 0.0029762 k( 3) = ( 0.0000000 0.0000000 0.0376354), wk = 0.0029762 k( 4) = ( 0.0000000 0.0000000 0.0564532), wk = 0.0029762 k( 5) = ( 0.0000000 0.0000000 0.0752709), wk = 0.0029762 k( 6) = ( 0.0000000 0.0000000 0.0940886), wk = 0.0029762 k( 7) = ( 0.0000000 0.0000000 0.1129063), wk = 0.0029762 k( 8) = ( 0.0000000 0.0000000 0.1317240), wk = 0.0029762 k( 9) = ( 0.0000000 0.0000000 0.1505418), wk = 0.0029762 k( 10) = ( 0.0000000 0.0000000 0.1693595), wk = 0.0029762 k( 11) = ( 0.0000000 0.0000000 0.1881772), wk = 0.0029762 k( 12) = ( 0.0000000 0.0000000 0.2069949), wk = 0.0029762 k( 13) = ( 0.0000000 0.0000000 0.2258126), wk = 0.0029762 k( 14) = ( 0.0000000 0.0000000 0.2446304), wk = 0.0029762 k( 15) = ( 0.0000000 0.0000000 0.2634481), wk = 0.0029762 k( 16) = ( 0.0000000 0.0000000 0.2822658), wk = 0.0029762 k( 17) = ( 0.0000000 0.0000000 0.3010835), wk = 0.0029762 k( 18) = ( 0.0000000 0.0000000 0.3199012), wk = 0.0029762 k( 19) = ( 0.0000000 0.0000000 0.3387190), wk = 0.0029762 k( 20) = ( 0.0000000 0.0000000 0.3575367), wk = 0.0029762 k( 21) = ( 0.0000000 0.0000000 0.3763544), wk = 0.0029762 k( 22) = ( 0.0000000 0.0000000 0.3951721), wk = 0.0029762 k( 23) = ( 0.0000000 0.0000000 0.4139898), wk = 0.0029762 k( 24) = ( 0.0000000 0.0000000 0.4328076), wk = 0.0029762 k( 25) = ( 0.0000000 0.0000000 0.4516253), wk = 0.0029762 k( 26) = ( 0.0000000 0.0000000 0.4704430), wk = 0.0029762 k( 27) = ( 0.0000000 0.0000000 0.4892607), wk = 0.0029762 k( 28) = ( 0.0000000 0.0000000 0.5080784), wk = 0.0029762 k( 29) = ( 0.0000000 0.0000000 0.5268961), wk = 0.0029762 k( 30) = ( 0.0000000 0.0000000 0.5457139), wk = 0.0029762 k( 31) = ( 0.0000000 0.0000000 0.5645316), wk = 0.0029762 k( 32) = ( 0.0000000 0.0000000 0.5833493), wk = 0.0029762 k( 33) = ( 0.0000000 0.0000000 0.6021670), wk = 0.0029762 k( 34) = ( 0.0000000 0.0000000 0.6209847), wk = 0.0029762 k( 35) = ( 0.0000000 0.0000000 0.6398025), wk = 0.0029762 k( 36) = ( 0.0000000 0.0000000 0.6586202), wk = 0.0029762 k( 37) = ( 0.0000000 0.0000000 0.6774379), wk = 0.0029762 k( 38) = ( 0.0000000 0.0000000 0.6962556), wk = 0.0029762 k( 39) = ( 0.0000000 0.0000000 0.7150734), wk = 0.0029762 k( 40) = ( 0.0000000 0.0000000 0.7338911), wk = 0.0029762 k( 41) = ( 0.0000000 0.0000000 0.7527088), wk = 0.0029762 k( 42) = ( 0.0000000 0.0000000 0.7715265), wk = 0.0029762 k( 43) = ( 0.0000000 0.0000000 0.7903442), wk = 0.0029762 k( 44) = ( 0.0000000 0.0000000 0.8091620), wk = 0.0029762 k( 45) = ( 0.0000000 0.0000000 0.8279797), wk = 0.0029762 k( 46) = ( 0.0000000 0.0000000 0.8467974), wk = 0.0029762 k( 47) = ( 0.0000000 0.0000000 0.8656151), wk = 0.0029762 k( 48) = ( 0.0000000 0.0000000 0.8844328), wk = 0.0029762 k( 49) = ( 0.0000000 0.0000000 0.9032506), wk = 0.0029762 k( 50) = ( 0.0000000 0.0000000 0.9220683), wk = 0.0029762 k( 51) = ( 0.0000000 0.0000000 0.9408860), wk = 0.0029762 k( 52) = ( 0.0000000 0.0000000 0.9597037), wk = 0.0029762 k( 53) = ( 0.0000000 0.0000000 0.9597037), wk = 0.0029762 k( 54) = ( -0.0093140 0.0152594 0.9597037), wk = 0.0029762 k( 55) = ( -0.0186281 0.0305189 0.9597037), wk = 0.0029762 k( 56) = ( -0.0279421 0.0457783 0.9597037), wk = 0.0029762 k( 57) = ( -0.0372561 0.0610378 0.9597037), wk = 0.0029762 k( 58) = ( -0.0465701 0.0762972 0.9597037), wk = 0.0029762 k( 59) = ( -0.0558841 0.0915567 0.9597037), wk = 0.0029762 k( 60) = ( -0.0651982 0.1068161 0.9597037), wk = 0.0029762 k( 61) = ( -0.0745122 0.1220755 0.9597037), wk = 0.0029762 k( 62) = ( -0.0838262 0.1373350 0.9597037), wk = 0.0029762 k( 63) = ( -0.0931402 0.1525944 0.9597037), wk = 0.0029762 k( 64) = ( -0.0931402 0.1525944 0.9597037), wk = 0.0029762 k( 65) = ( -0.0999212 0.1637039 0.9466882), wk = 0.0029762 k( 66) = ( -0.1067022 0.1748134 0.9336727), wk = 0.0029762 k( 67) = ( -0.1134832 0.1859230 0.9206572), wk = 0.0029762 k( 68) = ( -0.1202642 0.1970324 0.9076417), wk = 0.0029762 k( 69) = ( -0.1270452 0.2081420 0.8946262), wk = 0.0029762 k( 70) = ( -0.1338262 0.2192515 0.8816107), wk = 0.0029762 k( 71) = ( -0.1406072 0.2303610 0.8685953), wk = 0.0029762 k( 72) = ( -0.1473882 0.2414705 0.8555798), wk = 0.0029762 k( 73) = ( -0.1541692 0.2525800 0.8425642), wk = 0.0029762 k( 74) = ( -0.1609502 0.2636895 0.8295488), wk = 0.0029762 k( 75) = ( -0.1677312 0.2747990 0.8165333), wk = 0.0029762 k( 76) = ( -0.1745122 0.2859085 0.8035178), wk = 0.0029762 k( 77) = ( -0.1812932 0.2970180 0.7905023), wk = 0.0029762 k( 78) = ( -0.1880742 0.3081275 0.7774868), wk = 0.0029762 k( 79) = ( -0.1948552 0.3192370 0.7644713), wk = 0.0029762 k( 80) = ( -0.2016362 0.3303466 0.7514558), wk = 0.0029762 k( 81) = ( -0.2084172 0.3414561 0.7384403), wk = 0.0029762 k( 82) = ( -0.2151982 0.3525656 0.7254248), wk = 0.0029762 k( 83) = ( -0.2219792 0.3636751 0.7124093), wk = 0.0029762 k( 84) = ( -0.2287601 0.3747846 0.6993938), wk = 0.0029762 k( 85) = ( -0.2355412 0.3858941 0.6863783), wk = 0.0029762 k( 86) = ( -0.2423221 0.3970036 0.6733628), wk = 0.0029762 k( 87) = ( -0.2491031 0.4081131 0.6603473), wk = 0.0029762 k( 88) = ( -0.2558841 0.4192226 0.6473318), wk = 0.0029762 k( 89) = ( -0.2626651 0.4303321 0.6343164), wk = 0.0029762 k( 90) = ( -0.2694461 0.4414416 0.6213009), wk = 0.0029762 k( 91) = ( -0.2762271 0.4525512 0.6082854), wk = 0.0029762 k( 92) = ( -0.2830081 0.4636607 0.5952699), wk = 0.0029762 k( 93) = ( -0.2897891 0.4747702 0.5822544), wk = 0.0029762 k( 94) = ( -0.2965701 0.4858797 0.5692389), wk = 0.0029762 k( 95) = ( -0.2965701 0.4858797 0.5692389), wk = 0.0029762 k( 96) = ( -0.2896731 0.4745802 0.5560008), wk = 0.0029762 k( 97) = ( -0.2827762 0.4632806 0.5427627), wk = 0.0029762 k( 98) = ( -0.2758792 0.4519811 0.5295245), wk = 0.0029762 k( 99) = ( -0.2689822 0.4406816 0.5162864), wk = 0.0029762 k( 100) = ( -0.2620852 0.4293820 0.5030483), wk = 0.0029762 k( 101) = ( -0.2551882 0.4180825 0.4898102), wk = 0.0029762 k( 102) = ( -0.2482913 0.4067830 0.4765721), wk = 0.0029762 k( 103) = ( -0.2413943 0.3954835 0.4633340), wk = 0.0029762 k( 104) = ( -0.2344973 0.3841839 0.4500959), wk = 0.0029762 k( 105) = ( -0.2276003 0.3728844 0.4368577), wk = 0.0029762 k( 106) = ( -0.2207033 0.3615849 0.4236196), wk = 0.0029762 k( 107) = ( -0.2138064 0.3502853 0.4103815), wk = 0.0029762 k( 108) = ( -0.2069094 0.3389858 0.3971434), wk = 0.0029762 k( 109) = ( -0.2000124 0.3276863 0.3839053), wk = 0.0029762 k( 110) = ( -0.1931154 0.3163868 0.3706672), wk = 0.0029762 k( 111) = ( -0.1862184 0.3050872 0.3574291), wk = 0.0029762 k( 112) = ( -0.1793215 0.2937877 0.3441909), wk = 0.0029762 k( 113) = ( -0.1724245 0.2824882 0.3309528), wk = 0.0029762 k( 114) = ( -0.1655275 0.2711887 0.3177147), wk = 0.0029762 k( 115) = ( -0.1586305 0.2598891 0.3044766), wk = 0.0029762 k( 116) = ( -0.1517335 0.2485896 0.2912385), wk = 0.0029762 k( 117) = ( -0.1448366 0.2372901 0.2780004), wk = 0.0029762 k( 118) = ( -0.1379396 0.2259906 0.2647623), wk = 0.0029762 k( 119) = ( -0.1310426 0.2146910 0.2515242), wk = 0.0029762 k( 120) = ( -0.1241456 0.2033915 0.2382860), wk = 0.0029762 k( 121) = ( -0.1172486 0.1920920 0.2250479), wk = 0.0029762 k( 122) = ( -0.1103517 0.1807924 0.2118098), wk = 0.0029762 k( 123) = ( -0.1034547 0.1694929 0.1985717), wk = 0.0029762 k( 124) = ( -0.0965577 0.1581934 0.1853336), wk = 0.0029762 k( 125) = ( -0.0896607 0.1468939 0.1720955), wk = 0.0029762 k( 126) = ( -0.0827637 0.1355943 0.1588574), wk = 0.0029762 k( 127) = ( -0.0758668 0.1242948 0.1456192), wk = 0.0029762 k( 128) = ( -0.0689698 0.1129953 0.1323811), wk = 0.0029762 k( 129) = ( -0.0620728 0.1016957 0.1191430), wk = 0.0029762 k( 130) = ( -0.0551758 0.0903962 0.1059049), wk = 0.0029762 k( 131) = ( -0.0482789 0.0790967 0.0926668), wk = 0.0029762 k( 132) = ( -0.0413819 0.0677972 0.0794287), wk = 0.0029762 k( 133) = ( -0.0344849 0.0564976 0.0661906), wk = 0.0029762 k( 134) = ( -0.0275879 0.0451981 0.0529525), wk = 0.0029762 k( 135) = ( -0.0206909 0.0338986 0.0397143), wk = 0.0029762 k( 136) = ( -0.0137940 0.0225991 0.0264762), wk = 0.0029762 k( 137) = ( -0.0068970 0.0112995 0.0132381), wk = 0.0029762 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 140) = ( 0.0161290 0.0098448 0.0000000), wk = 0.0029762 k( 141) = ( 0.0322581 0.0196896 0.0000000), wk = 0.0029762 k( 142) = ( 0.0483871 0.0295344 0.0000000), wk = 0.0029762 k( 143) = ( 0.0645161 0.0393792 0.0000000), wk = 0.0029762 k( 144) = ( 0.0806452 0.0492240 0.0000000), wk = 0.0029762 k( 145) = ( 0.0967742 0.0590688 0.0000000), wk = 0.0029762 k( 146) = ( 0.1129032 0.0689136 0.0000000), wk = 0.0029762 k( 147) = ( 0.1290323 0.0787584 0.0000000), wk = 0.0029762 k( 148) = ( 0.1451613 0.0886032 -0.0000000), wk = 0.0029762 k( 149) = ( 0.1612903 0.0984480 0.0000000), wk = 0.0029762 k( 150) = ( 0.1774194 0.1082928 0.0000000), wk = 0.0029762 k( 151) = ( 0.1935484 0.1181376 0.0000000), wk = 0.0029762 k( 152) = ( 0.2096774 0.1279824 0.0000000), wk = 0.0029762 k( 153) = ( 0.2258064 0.1378272 0.0000000), wk = 0.0029762 k( 154) = ( 0.2419355 0.1476720 0.0000000), wk = 0.0029762 k( 155) = ( 0.2580645 0.1575168 0.0000000), wk = 0.0029762 k( 156) = ( 0.2741936 0.1673616 0.0000000), wk = 0.0029762 k( 157) = ( 0.2903226 0.1772064 -0.0000000), wk = 0.0029762 k( 158) = ( 0.3064516 0.1870512 0.0000000), wk = 0.0029762 k( 159) = ( 0.3225807 0.1968960 0.0000000), wk = 0.0029762 k( 160) = ( 0.3387097 0.2067408 0.0000000), wk = 0.0029762 k( 161) = ( 0.3548387 0.2165856 0.0000000), wk = 0.0029762 k( 162) = ( 0.3709677 0.2264304 0.0000000), wk = 0.0029762 k( 163) = ( 0.3870968 0.2362752 0.0000000), wk = 0.0029762 k( 164) = ( 0.4032258 0.2461200 0.0000000), wk = 0.0029762 k( 165) = ( 0.4193548 0.2559648 0.0000000), wk = 0.0029762 k( 166) = ( 0.4354839 0.2658096 0.0000000), wk = 0.0029762 k( 167) = ( 0.4516129 0.2756544 0.0000000), wk = 0.0029762 k( 168) = ( 0.4677419 0.2854992 0.0000000), wk = 0.0029762 k( 169) = ( 0.4838710 0.2953440 0.0000000), wk = 0.0029762 k( 170) = ( 0.5000000 0.3051888 0.0000000), wk = 0.0029762 k( 171) = ( 0.5000000 0.3051888 0.0000000), wk = 0.0029762 k( 172) = ( 0.4932190 0.3162984 0.0130155), wk = 0.0029762 k( 173) = ( 0.4864380 0.3274079 0.0260310), wk = 0.0029762 k( 174) = ( 0.4796570 0.3385174 0.0390465), wk = 0.0029762 k( 175) = ( 0.4728760 0.3496269 0.0520620), wk = 0.0029762 k( 176) = ( 0.4660950 0.3607364 0.0650775), wk = 0.0029762 k( 177) = ( 0.4593140 0.3718459 0.0780930), wk = 0.0029762 k( 178) = ( 0.4525330 0.3829554 0.0911085), wk = 0.0029762 k( 179) = ( 0.4457520 0.3940649 0.1041240), wk = 0.0029762 k( 180) = ( 0.4389710 0.4051744 0.1171395), wk = 0.0029762 k( 181) = ( 0.4321900 0.4162839 0.1301549), wk = 0.0029762 k( 182) = ( 0.4254090 0.4273934 0.1431704), wk = 0.0029762 k( 183) = ( 0.4186280 0.4385029 0.1561859), wk = 0.0029762 k( 184) = ( 0.4118470 0.4496125 0.1692014), wk = 0.0029762 k( 185) = ( 0.4050661 0.4607220 0.1822169), wk = 0.0029762 k( 186) = ( 0.3982851 0.4718315 0.1952324), wk = 0.0029762 k( 187) = ( 0.3915041 0.4829410 0.2082479), wk = 0.0029762 k( 188) = ( 0.3847231 0.4940505 0.2212634), wk = 0.0029762 k( 189) = ( 0.3779421 0.5051600 0.2342789), wk = 0.0029762 k( 190) = ( 0.3711611 0.5162695 0.2472944), wk = 0.0029762 k( 191) = ( 0.3643801 0.5273790 0.2603099), wk = 0.0029762 k( 192) = ( 0.3575991 0.5384885 0.2733254), wk = 0.0029762 k( 193) = ( 0.3508181 0.5495980 0.2863409), wk = 0.0029762 k( 194) = ( 0.3440371 0.5607075 0.2993564), wk = 0.0029762 k( 195) = ( 0.3372561 0.5718171 0.3123719), wk = 0.0029762 k( 196) = ( 0.3304751 0.5829266 0.3253873), wk = 0.0029762 k( 197) = ( 0.3236941 0.5940361 0.3384029), wk = 0.0029762 k( 198) = ( 0.3169131 0.6051456 0.3514184), wk = 0.0029762 k( 199) = ( 0.3101321 0.6162551 0.3644338), wk = 0.0029762 k( 200) = ( 0.3033511 0.6273646 0.3774493), wk = 0.0029762 k( 201) = ( 0.2965701 0.6384741 0.3904648), wk = 0.0029762 k( 202) = ( 0.2965701 0.6384741 0.3904648), wk = 0.0029762 k( 203) = ( 0.2791248 0.6339860 0.3957229), wk = 0.0029762 k( 204) = ( 0.2616795 0.6294980 0.4009810), wk = 0.0029762 k( 205) = ( 0.2442342 0.6250099 0.4062390), wk = 0.0029762 k( 206) = ( 0.2267889 0.6205218 0.4114971), wk = 0.0029762 k( 207) = ( 0.2093436 0.6160338 0.4167551), wk = 0.0029762 k( 208) = ( 0.1918983 0.6115457 0.4220132), wk = 0.0029762 k( 209) = ( 0.1744530 0.6070576 0.4272713), wk = 0.0029762 k( 210) = ( 0.1570077 0.6025695 0.4325293), wk = 0.0029762 k( 211) = ( 0.1395624 0.5980815 0.4377874), wk = 0.0029762 k( 212) = ( 0.1221171 0.5935934 0.4430454), wk = 0.0029762 k( 213) = ( 0.1046718 0.5891053 0.4483035), wk = 0.0029762 k( 214) = ( 0.0872265 0.5846173 0.4535616), wk = 0.0029762 k( 215) = ( 0.0697812 0.5801292 0.4588196), wk = 0.0029762 k( 216) = ( 0.0523359 0.5756411 0.4640777), wk = 0.0029762 k( 217) = ( 0.0348906 0.5711530 0.4693357), wk = 0.0029762 k( 218) = ( 0.0174453 0.5666650 0.4745938), wk = 0.0029762 k( 219) = ( 0.0000000 0.5621769 0.4798519), wk = 0.0029762 k( 220) = ( 0.0000000 0.5621769 0.4798519), wk = 0.0029762 k( 221) = ( 0.0069444 0.5507996 0.4931811), wk = 0.0029762 k( 222) = ( 0.0138889 0.5394223 0.5065103), wk = 0.0029762 k( 223) = ( 0.0208333 0.5280450 0.5198395), wk = 0.0029762 k( 224) = ( 0.0277778 0.5166677 0.5331687), wk = 0.0029762 k( 225) = ( 0.0347222 0.5052904 0.5464979), wk = 0.0029762 k( 226) = ( 0.0416667 0.4939131 0.5598272), wk = 0.0029762 k( 227) = ( 0.0486111 0.4825359 0.5731564), wk = 0.0029762 k( 228) = ( 0.0555556 0.4711586 0.5864856), wk = 0.0029762 k( 229) = ( 0.0625000 0.4597813 0.5998148), wk = 0.0029762 k( 230) = ( 0.0694444 0.4484040 0.6131440), wk = 0.0029762 k( 231) = ( 0.0763889 0.4370267 0.6264733), wk = 0.0029762 k( 232) = ( 0.0833333 0.4256494 0.6398025), wk = 0.0029762 k( 233) = ( 0.0902778 0.4142721 0.6531317), wk = 0.0029762 k( 234) = ( 0.0972222 0.4028948 0.6664609), wk = 0.0029762 k( 235) = ( 0.1041667 0.3915175 0.6797901), wk = 0.0029762 k( 236) = ( 0.1111111 0.3801402 0.6931193), wk = 0.0029762 k( 237) = ( 0.1180556 0.3687629 0.7064486), wk = 0.0029762 k( 238) = ( 0.1250000 0.3573857 0.7197778), wk = 0.0029762 k( 239) = ( 0.1319444 0.3460084 0.7331070), wk = 0.0029762 k( 240) = ( 0.1388889 0.3346311 0.7464362), wk = 0.0029762 k( 241) = ( 0.1458333 0.3232538 0.7597654), wk = 0.0029762 k( 242) = ( 0.1527778 0.3118765 0.7730947), wk = 0.0029762 k( 243) = ( 0.1597222 0.3004992 0.7864239), wk = 0.0029762 k( 244) = ( 0.1666667 0.2891219 0.7997531), wk = 0.0029762 k( 245) = ( 0.1736111 0.2777446 0.8130823), wk = 0.0029762 k( 246) = ( 0.1805556 0.2663673 0.8264115), wk = 0.0029762 k( 247) = ( 0.1875000 0.2549900 0.8397407), wk = 0.0029762 k( 248) = ( 0.1944444 0.2436128 0.8530700), wk = 0.0029762 k( 249) = ( 0.2013889 0.2322355 0.8663992), wk = 0.0029762 k( 250) = ( 0.2083333 0.2208582 0.8797284), wk = 0.0029762 k( 251) = ( 0.2152778 0.2094809 0.8930576), wk = 0.0029762 k( 252) = ( 0.2222222 0.1981036 0.9063868), wk = 0.0029762 k( 253) = ( 0.2291667 0.1867263 0.9197161), wk = 0.0029762 k( 254) = ( 0.2361111 0.1753490 0.9330453), wk = 0.0029762 k( 255) = ( 0.2430556 0.1639717 0.9463745), wk = 0.0029762 k( 256) = ( 0.2500000 0.1525944 0.9597037), wk = 0.0029762 k( 257) = ( 0.2500000 0.1525944 0.9597037), wk = 0.0029762 k( 258) = ( 0.2631579 0.1606257 0.9502945), wk = 0.0029762 k( 259) = ( 0.2763158 0.1686570 0.9408854), wk = 0.0029762 k( 260) = ( 0.2894737 0.1766883 0.9314762), wk = 0.0029762 k( 261) = ( 0.3026316 0.1847196 0.9220671), wk = 0.0029762 k( 262) = ( 0.3157895 0.1927508 0.9126579), wk = 0.0029762 k( 263) = ( 0.3289474 0.2007821 0.9032488), wk = 0.0029762 k( 264) = ( 0.3421053 0.2088134 0.8938396), wk = 0.0029762 k( 265) = ( 0.3552632 0.2168447 0.8844304), wk = 0.0029762 k( 266) = ( 0.3684211 0.2248760 0.8750213), wk = 0.0029762 k( 267) = ( 0.3815789 0.2329073 0.8656121), wk = 0.0029762 k( 268) = ( 0.3947368 0.2409386 0.8562029), wk = 0.0029762 k( 269) = ( 0.4078947 0.2489698 0.8467938), wk = 0.0029762 k( 270) = ( 0.4210526 0.2570011 0.8373846), wk = 0.0029762 k( 271) = ( 0.4342105 0.2650324 0.8279755), wk = 0.0029762 k( 272) = ( 0.4473684 0.2730637 0.8185663), wk = 0.0029762 k( 273) = ( 0.4605263 0.2810950 0.8091572), wk = 0.0029762 k( 274) = ( 0.4736842 0.2891263 0.7997480), wk = 0.0029762 k( 275) = ( 0.4868421 0.2971576 0.7903388), wk = 0.0029762 k( 276) = ( 0.5000000 0.3051888 0.7809297), wk = 0.0029762 k( 277) = ( 0.5000000 0.3051888 0.7809297), wk = 0.0029762 k( 278) = ( 0.5000000 0.3051888 0.7623361), wk = 0.0029762 k( 279) = ( 0.5000000 0.3051888 0.7437425), wk = 0.0029762 k( 280) = ( 0.5000000 0.3051888 0.7251490), wk = 0.0029762 k( 281) = ( 0.5000000 0.3051888 0.7065554), wk = 0.0029762 k( 282) = ( 0.5000000 0.3051888 0.6879618), wk = 0.0029762 k( 283) = ( 0.5000000 0.3051888 0.6693683), wk = 0.0029762 k( 284) = ( 0.5000000 0.3051888 0.6507747), wk = 0.0029762 k( 285) = ( 0.5000000 0.3051888 0.6321811), wk = 0.0029762 k( 286) = ( 0.5000000 0.3051888 0.6135876), wk = 0.0029762 k( 287) = ( 0.5000000 0.3051888 0.5949940), wk = 0.0029762 k( 288) = ( 0.5000000 0.3051888 0.5764005), wk = 0.0029762 k( 289) = ( 0.5000000 0.3051888 0.5578069), wk = 0.0029762 k( 290) = ( 0.5000000 0.3051888 0.5392133), wk = 0.0029762 k( 291) = ( 0.5000000 0.3051888 0.5206198), wk = 0.0029762 k( 292) = ( 0.5000000 0.3051888 0.5020262), wk = 0.0029762 k( 293) = ( 0.5000000 0.3051888 0.4834326), wk = 0.0029762 k( 294) = ( 0.5000000 0.3051888 0.4648391), wk = 0.0029762 k( 295) = ( 0.5000000 0.3051888 0.4462455), wk = 0.0029762 k( 296) = ( 0.5000000 0.3051888 0.4276520), wk = 0.0029762 k( 297) = ( 0.5000000 0.3051888 0.4090584), wk = 0.0029762 k( 298) = ( 0.5000000 0.3051888 0.3904648), wk = 0.0029762 k( 299) = ( 0.5000000 0.3051888 0.3718713), wk = 0.0029762 k( 300) = ( 0.5000000 0.3051888 0.3532777), wk = 0.0029762 k( 301) = ( 0.5000000 0.3051888 0.3346841), wk = 0.0029762 k( 302) = ( 0.5000000 0.3051888 0.3160906), wk = 0.0029762 k( 303) = ( 0.5000000 0.3051888 0.2974970), wk = 0.0029762 k( 304) = ( 0.5000000 0.3051888 0.2789034), wk = 0.0029762 k( 305) = ( 0.5000000 0.3051888 0.2603099), wk = 0.0029762 k( 306) = ( 0.5000000 0.3051888 0.2417163), wk = 0.0029762 k( 307) = ( 0.5000000 0.3051888 0.2231228), wk = 0.0029762 k( 308) = ( 0.5000000 0.3051888 0.2045292), wk = 0.0029762 k( 309) = ( 0.5000000 0.3051888 0.1859356), wk = 0.0029762 k( 310) = ( 0.5000000 0.3051888 0.1673421), wk = 0.0029762 k( 311) = ( 0.5000000 0.3051888 0.1487485), wk = 0.0029762 k( 312) = ( 0.5000000 0.3051888 0.1301549), wk = 0.0029762 k( 313) = ( 0.5000000 0.3051888 0.1115614), wk = 0.0029762 k( 314) = ( 0.5000000 0.3051888 0.0929678), wk = 0.0029762 k( 315) = ( 0.5000000 0.3051888 0.0743743), wk = 0.0029762 k( 316) = ( 0.5000000 0.3051888 0.0557807), wk = 0.0029762 k( 317) = ( 0.5000000 0.3051888 0.0371871), wk = 0.0029762 k( 318) = ( 0.5000000 0.3051888 0.0185936), wk = 0.0029762 k( 319) = ( 0.5000000 0.3051888 0.0000000), wk = 0.0029762 k( 320) = ( 0.0000000 0.0000000 0.9597037), wk = 0.0029762 k( 321) = ( 0.0156250 0.0095372 0.9597037), wk = 0.0029762 k( 322) = ( 0.0312500 0.0190743 0.9597037), wk = 0.0029762 k( 323) = ( 0.0468750 0.0286115 0.9597037), wk = 0.0029762 k( 324) = ( 0.0625000 0.0381486 0.9597037), wk = 0.0029762 k( 325) = ( 0.0781250 0.0476858 0.9597037), wk = 0.0029762 k( 326) = ( 0.0937500 0.0572229 0.9597037), wk = 0.0029762 k( 327) = ( 0.1093750 0.0667601 0.9597037), wk = 0.0029762 k( 328) = ( 0.1250000 0.0762972 0.9597037), wk = 0.0029762 k( 329) = ( 0.1406250 0.0858344 0.9597037), wk = 0.0029762 k( 330) = ( 0.1562500 0.0953715 0.9597037), wk = 0.0029762 k( 331) = ( 0.1718750 0.1049087 0.9597037), wk = 0.0029762 k( 332) = ( 0.1875000 0.1144458 0.9597037), wk = 0.0029762 k( 333) = ( 0.2031250 0.1239830 0.9597037), wk = 0.0029762 k( 334) = ( 0.2187500 0.1335201 0.9597037), wk = 0.0029762 k( 335) = ( 0.2343750 0.1430573 0.9597037), wk = 0.0029762 k( 336) = ( 0.2500000 0.1525944 0.9597037), wk = 0.0029762 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0000000 0.0000000 0.0098039), wk = 0.0029762 k( 3) = ( 0.0000000 0.0000000 0.0196078), wk = 0.0029762 k( 4) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0029762 k( 5) = ( 0.0000000 0.0000000 0.0392157), wk = 0.0029762 k( 6) = ( 0.0000000 0.0000000 0.0490196), wk = 0.0029762 k( 7) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0029762 k( 8) = ( 0.0000000 0.0000000 0.0686275), wk = 0.0029762 k( 9) = ( 0.0000000 0.0000000 0.0784314), wk = 0.0029762 k( 10) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0029762 k( 11) = ( 0.0000000 0.0000000 0.0980392), wk = 0.0029762 k( 12) = ( 0.0000000 0.0000000 0.1078431), wk = 0.0029762 k( 13) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0029762 k( 14) = ( 0.0000000 0.0000000 0.1274510), wk = 0.0029762 k( 15) = ( 0.0000000 0.0000000 0.1372549), wk = 0.0029762 k( 16) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0029762 k( 17) = ( 0.0000000 0.0000000 0.1568627), wk = 0.0029762 k( 18) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029762 k( 19) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0029762 k( 20) = ( 0.0000000 0.0000000 0.1862745), wk = 0.0029762 k( 21) = ( 0.0000000 0.0000000 0.1960784), wk = 0.0029762 k( 22) = ( 0.0000000 0.0000000 0.2058824), wk = 0.0029762 k( 23) = ( 0.0000000 0.0000000 0.2156863), wk = 0.0029762 k( 24) = ( 0.0000000 0.0000000 0.2254902), wk = 0.0029762 k( 25) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0029762 k( 26) = ( 0.0000000 0.0000000 0.2450980), wk = 0.0029762 k( 27) = ( 0.0000000 0.0000000 0.2549020), wk = 0.0029762 k( 28) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0029762 k( 29) = ( 0.0000000 0.0000000 0.2745098), wk = 0.0029762 k( 30) = ( 0.0000000 0.0000000 0.2843137), wk = 0.0029762 k( 31) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0029762 k( 32) = ( 0.0000000 0.0000000 0.3039216), wk = 0.0029762 k( 33) = ( 0.0000000 0.0000000 0.3137255), wk = 0.0029762 k( 34) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0029762 k( 35) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029762 k( 36) = ( 0.0000000 0.0000000 0.3431373), wk = 0.0029762 k( 37) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0029762 k( 38) = ( 0.0000000 0.0000000 0.3627451), wk = 0.0029762 k( 39) = ( 0.0000000 0.0000000 0.3725490), wk = 0.0029762 k( 40) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0029762 k( 41) = ( 0.0000000 0.0000000 0.3921569), wk = 0.0029762 k( 42) = ( 0.0000000 0.0000000 0.4019608), wk = 0.0029762 k( 43) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0029762 k( 44) = ( 0.0000000 0.0000000 0.4215686), wk = 0.0029762 k( 45) = ( 0.0000000 0.0000000 0.4313726), wk = 0.0029762 k( 46) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0029762 k( 47) = ( 0.0000000 0.0000000 0.4509804), wk = 0.0029762 k( 48) = ( 0.0000000 0.0000000 0.4607843), wk = 0.0029762 k( 49) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0029762 k( 50) = ( 0.0000000 0.0000000 0.4803922), wk = 0.0029762 k( 51) = ( 0.0000000 0.0000000 0.4901961), wk = 0.0029762 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 54) = ( -0.0093140 0.0093140 0.5000000), wk = 0.0029762 k( 55) = ( -0.0186281 0.0186281 0.5000000), wk = 0.0029762 k( 56) = ( -0.0279421 0.0279421 0.5000000), wk = 0.0029762 k( 57) = ( -0.0372561 0.0372561 0.5000000), wk = 0.0029762 k( 58) = ( -0.0465701 0.0465701 0.5000000), wk = 0.0029762 k( 59) = ( -0.0558841 0.0558841 0.5000000), wk = 0.0029762 k( 60) = ( -0.0651982 0.0651982 0.5000000), wk = 0.0029762 k( 61) = ( -0.0745122 0.0745122 0.5000000), wk = 0.0029762 k( 62) = ( -0.0838262 0.0838262 0.5000000), wk = 0.0029762 k( 63) = ( -0.0931402 0.0931402 0.5000000), wk = 0.0029762 k( 64) = ( -0.0931402 0.0931402 0.5000000), wk = 0.0029762 k( 65) = ( -0.0999212 0.0999212 0.4932190), wk = 0.0029762 k( 66) = ( -0.1067022 0.1067022 0.4864380), wk = 0.0029762 k( 67) = ( -0.1134832 0.1134832 0.4796570), wk = 0.0029762 k( 68) = ( -0.1202642 0.1202642 0.4728760), wk = 0.0029762 k( 69) = ( -0.1270452 0.1270452 0.4660950), wk = 0.0029762 k( 70) = ( -0.1338262 0.1338262 0.4593140), wk = 0.0029762 k( 71) = ( -0.1406072 0.1406072 0.4525330), wk = 0.0029762 k( 72) = ( -0.1473882 0.1473882 0.4457520), wk = 0.0029762 k( 73) = ( -0.1541692 0.1541692 0.4389710), wk = 0.0029762 k( 74) = ( -0.1609502 0.1609502 0.4321900), wk = 0.0029762 k( 75) = ( -0.1677312 0.1677312 0.4254090), wk = 0.0029762 k( 76) = ( -0.1745122 0.1745122 0.4186280), wk = 0.0029762 k( 77) = ( -0.1812932 0.1812932 0.4118470), wk = 0.0029762 k( 78) = ( -0.1880742 0.1880742 0.4050661), wk = 0.0029762 k( 79) = ( -0.1948552 0.1948552 0.3982851), wk = 0.0029762 k( 80) = ( -0.2016362 0.2016362 0.3915041), wk = 0.0029762 k( 81) = ( -0.2084172 0.2084172 0.3847231), wk = 0.0029762 k( 82) = ( -0.2151982 0.2151982 0.3779421), wk = 0.0029762 k( 83) = ( -0.2219792 0.2219792 0.3711611), wk = 0.0029762 k( 84) = ( -0.2287601 0.2287601 0.3643801), wk = 0.0029762 k( 85) = ( -0.2355412 0.2355412 0.3575991), wk = 0.0029762 k( 86) = ( -0.2423221 0.2423222 0.3508181), wk = 0.0029762 k( 87) = ( -0.2491031 0.2491031 0.3440371), wk = 0.0029762 k( 88) = ( -0.2558841 0.2558841 0.3372561), wk = 0.0029762 k( 89) = ( -0.2626651 0.2626651 0.3304751), wk = 0.0029762 k( 90) = ( -0.2694461 0.2694461 0.3236941), wk = 0.0029762 k( 91) = ( -0.2762271 0.2762271 0.3169131), wk = 0.0029762 k( 92) = ( -0.2830081 0.2830081 0.3101321), wk = 0.0029762 k( 93) = ( -0.2897891 0.2897891 0.3033511), wk = 0.0029762 k( 94) = ( -0.2965701 0.2965701 0.2965701), wk = 0.0029762 k( 95) = ( -0.2965701 0.2965701 0.2965701), wk = 0.0029762 k( 96) = ( -0.2896731 0.2896731 0.2896731), wk = 0.0029762 k( 97) = ( -0.2827762 0.2827762 0.2827762), wk = 0.0029762 k( 98) = ( -0.2758792 0.2758792 0.2758792), wk = 0.0029762 k( 99) = ( -0.2689822 0.2689822 0.2689822), wk = 0.0029762 k( 100) = ( -0.2620852 0.2620852 0.2620852), wk = 0.0029762 k( 101) = ( -0.2551882 0.2551882 0.2551882), wk = 0.0029762 k( 102) = ( -0.2482913 0.2482913 0.2482913), wk = 0.0029762 k( 103) = ( -0.2413943 0.2413943 0.2413943), wk = 0.0029762 k( 104) = ( -0.2344973 0.2344973 0.2344973), wk = 0.0029762 k( 105) = ( -0.2276003 0.2276003 0.2276003), wk = 0.0029762 k( 106) = ( -0.2207033 0.2207033 0.2207033), wk = 0.0029762 k( 107) = ( -0.2138064 0.2138064 0.2138064), wk = 0.0029762 k( 108) = ( -0.2069094 0.2069094 0.2069094), wk = 0.0029762 k( 109) = ( -0.2000124 0.2000124 0.2000124), wk = 0.0029762 k( 110) = ( -0.1931154 0.1931154 0.1931154), wk = 0.0029762 k( 111) = ( -0.1862184 0.1862184 0.1862184), wk = 0.0029762 k( 112) = ( -0.1793215 0.1793215 0.1793215), wk = 0.0029762 k( 113) = ( -0.1724245 0.1724245 0.1724245), wk = 0.0029762 k( 114) = ( -0.1655275 0.1655275 0.1655275), wk = 0.0029762 k( 115) = ( -0.1586305 0.1586305 0.1586305), wk = 0.0029762 k( 116) = ( -0.1517335 0.1517335 0.1517336), wk = 0.0029762 k( 117) = ( -0.1448366 0.1448366 0.1448366), wk = 0.0029762 k( 118) = ( -0.1379396 0.1379396 0.1379396), wk = 0.0029762 k( 119) = ( -0.1310426 0.1310426 0.1310426), wk = 0.0029762 k( 120) = ( -0.1241456 0.1241456 0.1241456), wk = 0.0029762 k( 121) = ( -0.1172486 0.1172487 0.1172486), wk = 0.0029762 k( 122) = ( -0.1103517 0.1103517 0.1103517), wk = 0.0029762 k( 123) = ( -0.1034547 0.1034547 0.1034547), wk = 0.0029762 k( 124) = ( -0.0965577 0.0965577 0.0965577), wk = 0.0029762 k( 125) = ( -0.0896607 0.0896607 0.0896607), wk = 0.0029762 k( 126) = ( -0.0827637 0.0827638 0.0827638), wk = 0.0029762 k( 127) = ( -0.0758668 0.0758668 0.0758668), wk = 0.0029762 k( 128) = ( -0.0689698 0.0689698 0.0689698), wk = 0.0029762 k( 129) = ( -0.0620728 0.0620728 0.0620728), wk = 0.0029762 k( 130) = ( -0.0551758 0.0551758 0.0551758), wk = 0.0029762 k( 131) = ( -0.0482789 0.0482789 0.0482789), wk = 0.0029762 k( 132) = ( -0.0413819 0.0413819 0.0413819), wk = 0.0029762 k( 133) = ( -0.0344849 0.0344849 0.0344849), wk = 0.0029762 k( 134) = ( -0.0275879 0.0275879 0.0275879), wk = 0.0029762 k( 135) = ( -0.0206909 0.0206909 0.0206909), wk = 0.0029762 k( 136) = ( -0.0137940 0.0137940 0.0137940), wk = 0.0029762 k( 137) = ( -0.0068970 0.0068970 0.0068970), wk = 0.0029762 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 140) = ( 0.0161290 0.0161290 -0.0161290), wk = 0.0029762 k( 141) = ( 0.0322581 0.0322581 -0.0322581), wk = 0.0029762 k( 142) = ( 0.0483871 0.0483871 -0.0483871), wk = 0.0029762 k( 143) = ( 0.0645161 0.0645161 -0.0645161), wk = 0.0029762 k( 144) = ( 0.0806452 0.0806452 -0.0806452), wk = 0.0029762 k( 145) = ( 0.0967742 0.0967742 -0.0967742), wk = 0.0029762 k( 146) = ( 0.1129032 0.1129032 -0.1129032), wk = 0.0029762 k( 147) = ( 0.1290323 0.1290323 -0.1290323), wk = 0.0029762 k( 148) = ( 0.1451613 0.1451613 -0.1451613), wk = 0.0029762 k( 149) = ( 0.1612903 0.1612903 -0.1612903), wk = 0.0029762 k( 150) = ( 0.1774194 0.1774194 -0.1774194), wk = 0.0029762 k( 151) = ( 0.1935484 0.1935484 -0.1935484), wk = 0.0029762 k( 152) = ( 0.2096774 0.2096774 -0.2096774), wk = 0.0029762 k( 153) = ( 0.2258064 0.2258065 -0.2258065), wk = 0.0029762 k( 154) = ( 0.2419355 0.2419355 -0.2419355), wk = 0.0029762 k( 155) = ( 0.2580645 0.2580645 -0.2580645), wk = 0.0029762 k( 156) = ( 0.2741936 0.2741936 -0.2741936), wk = 0.0029762 k( 157) = ( 0.2903226 0.2903226 -0.2903226), wk = 0.0029762 k( 158) = ( 0.3064516 0.3064516 -0.3064516), wk = 0.0029762 k( 159) = ( 0.3225807 0.3225807 -0.3225807), wk = 0.0029762 k( 160) = ( 0.3387097 0.3387097 -0.3387097), wk = 0.0029762 k( 161) = ( 0.3548387 0.3548387 -0.3548387), wk = 0.0029762 k( 162) = ( 0.3709677 0.3709677 -0.3709677), wk = 0.0029762 k( 163) = ( 0.3870968 0.3870968 -0.3870968), wk = 0.0029762 k( 164) = ( 0.4032258 0.4032258 -0.4032258), wk = 0.0029762 k( 165) = ( 0.4193548 0.4193548 -0.4193548), wk = 0.0029762 k( 166) = ( 0.4354839 0.4354839 -0.4354839), wk = 0.0029762 k( 167) = ( 0.4516129 0.4516129 -0.4516129), wk = 0.0029762 k( 168) = ( 0.4677419 0.4677419 -0.4677419), wk = 0.0029762 k( 169) = ( 0.4838710 0.4838710 -0.4838710), wk = 0.0029762 k( 170) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029762 k( 171) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029762 k( 172) = ( 0.4932190 0.5067810 -0.4932190), wk = 0.0029762 k( 173) = ( 0.4864380 0.5135620 -0.4864380), wk = 0.0029762 k( 174) = ( 0.4796570 0.5203430 -0.4796570), wk = 0.0029762 k( 175) = ( 0.4728760 0.5271240 -0.4728760), wk = 0.0029762 k( 176) = ( 0.4660950 0.5339050 -0.4660950), wk = 0.0029762 k( 177) = ( 0.4593140 0.5406860 -0.4593140), wk = 0.0029762 k( 178) = ( 0.4525330 0.5474670 -0.4525330), wk = 0.0029762 k( 179) = ( 0.4457520 0.5542480 -0.4457520), wk = 0.0029762 k( 180) = ( 0.4389710 0.5610290 -0.4389710), wk = 0.0029762 k( 181) = ( 0.4321900 0.5678100 -0.4321900), wk = 0.0029762 k( 182) = ( 0.4254090 0.5745910 -0.4254090), wk = 0.0029762 k( 183) = ( 0.4186280 0.5813720 -0.4186281), wk = 0.0029762 k( 184) = ( 0.4118470 0.5881530 -0.4118471), wk = 0.0029762 k( 185) = ( 0.4050661 0.5949340 -0.4050661), wk = 0.0029762 k( 186) = ( 0.3982851 0.6017149 -0.3982851), wk = 0.0029762 k( 187) = ( 0.3915041 0.6084959 -0.3915041), wk = 0.0029762 k( 188) = ( 0.3847231 0.6152769 -0.3847231), wk = 0.0029762 k( 189) = ( 0.3779421 0.6220579 -0.3779421), wk = 0.0029762 k( 190) = ( 0.3711611 0.6288389 -0.3711611), wk = 0.0029762 k( 191) = ( 0.3643801 0.6356199 -0.3643801), wk = 0.0029762 k( 192) = ( 0.3575991 0.6424009 -0.3575991), wk = 0.0029762 k( 193) = ( 0.3508181 0.6491819 -0.3508181), wk = 0.0029762 k( 194) = ( 0.3440371 0.6559629 -0.3440371), wk = 0.0029762 k( 195) = ( 0.3372561 0.6627439 -0.3372561), wk = 0.0029762 k( 196) = ( 0.3304751 0.6695249 -0.3304751), wk = 0.0029762 k( 197) = ( 0.3236941 0.6763059 -0.3236941), wk = 0.0029762 k( 198) = ( 0.3169131 0.6830869 -0.3169131), wk = 0.0029762 k( 199) = ( 0.3101321 0.6898679 -0.3101321), wk = 0.0029762 k( 200) = ( 0.3033511 0.6966489 -0.3033511), wk = 0.0029762 k( 201) = ( 0.2965701 0.7034299 -0.2965701), wk = 0.0029762 k( 202) = ( 0.2965701 0.7034299 -0.2965701), wk = 0.0029762 k( 203) = ( 0.2791248 0.6914634 -0.2791248), wk = 0.0029762 k( 204) = ( 0.2616795 0.6794970 -0.2616795), wk = 0.0029762 k( 205) = ( 0.2442342 0.6675305 -0.2442342), wk = 0.0029762 k( 206) = ( 0.2267889 0.6555640 -0.2267889), wk = 0.0029762 k( 207) = ( 0.2093436 0.6435976 -0.2093436), wk = 0.0029762 k( 208) = ( 0.1918983 0.6316311 -0.1918983), wk = 0.0029762 k( 209) = ( 0.1744530 0.6196646 -0.1744530), wk = 0.0029762 k( 210) = ( 0.1570077 0.6076982 -0.1570077), wk = 0.0029762 k( 211) = ( 0.1395624 0.5957317 -0.1395624), wk = 0.0029762 k( 212) = ( 0.1221171 0.5837653 -0.1221171), wk = 0.0029762 k( 213) = ( 0.1046718 0.5717988 -0.1046718), wk = 0.0029762 k( 214) = ( 0.0872265 0.5598323 -0.0872265), wk = 0.0029762 k( 215) = ( 0.0697812 0.5478659 -0.0697812), wk = 0.0029762 k( 216) = ( 0.0523359 0.5358994 -0.0523359), wk = 0.0029762 k( 217) = ( 0.0348906 0.5239329 -0.0348906), wk = 0.0029762 k( 218) = ( 0.0174453 0.5119665 -0.0174453), wk = 0.0029762 k( 219) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029762 k( 220) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029762 k( 221) = ( 0.0069444 0.4930556 0.0069444), wk = 0.0029762 k( 222) = ( 0.0138889 0.4861111 0.0138889), wk = 0.0029762 k( 223) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0029762 k( 224) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0029762 k( 225) = ( 0.0347222 0.4652778 0.0347222), wk = 0.0029762 k( 226) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0029762 k( 227) = ( 0.0486111 0.4513889 0.0486111), wk = 0.0029762 k( 228) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0029762 k( 229) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0029762 k( 230) = ( 0.0694444 0.4305556 0.0694444), wk = 0.0029762 k( 231) = ( 0.0763889 0.4236111 0.0763889), wk = 0.0029762 k( 232) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0029762 k( 233) = ( 0.0902778 0.4097222 0.0902778), wk = 0.0029762 k( 234) = ( 0.0972222 0.4027778 0.0972222), wk = 0.0029762 k( 235) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0029762 k( 236) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0029762 k( 237) = ( 0.1180556 0.3819444 0.1180556), wk = 0.0029762 k( 238) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0029762 k( 239) = ( 0.1319444 0.3680556 0.1319444), wk = 0.0029762 k( 240) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0029762 k( 241) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0029762 k( 242) = ( 0.1527778 0.3472222 0.1527778), wk = 0.0029762 k( 243) = ( 0.1597222 0.3402778 0.1597222), wk = 0.0029762 k( 244) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0029762 k( 245) = ( 0.1736111 0.3263889 0.1736111), wk = 0.0029762 k( 246) = ( 0.1805556 0.3194444 0.1805556), wk = 0.0029762 k( 247) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0029762 k( 248) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0029762 k( 249) = ( 0.2013889 0.2986111 0.2013889), wk = 0.0029762 k( 250) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0029762 k( 251) = ( 0.2152778 0.2847222 0.2152778), wk = 0.0029762 k( 252) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0029762 k( 253) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0029762 k( 254) = ( 0.2361111 0.2638889 0.2361111), wk = 0.0029762 k( 255) = ( 0.2430556 0.2569444 0.2430556), wk = 0.0029762 k( 256) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029762 k( 257) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029762 k( 258) = ( 0.2631579 0.2631579 0.2319400), wk = 0.0029762 k( 259) = ( 0.2763158 0.2763158 0.2138800), wk = 0.0029762 k( 260) = ( 0.2894737 0.2894737 0.1958200), wk = 0.0029762 k( 261) = ( 0.3026316 0.3026316 0.1777599), wk = 0.0029762 k( 262) = ( 0.3157895 0.3157895 0.1596999), wk = 0.0029762 k( 263) = ( 0.3289474 0.3289474 0.1416399), wk = 0.0029762 k( 264) = ( 0.3421053 0.3421053 0.1235799), wk = 0.0029762 k( 265) = ( 0.3552632 0.3552632 0.1055199), wk = 0.0029762 k( 266) = ( 0.3684211 0.3684211 0.0874599), wk = 0.0029762 k( 267) = ( 0.3815789 0.3815789 0.0693999), wk = 0.0029762 k( 268) = ( 0.3947368 0.3947368 0.0513399), wk = 0.0029762 k( 269) = ( 0.4078947 0.4078947 0.0332799), wk = 0.0029762 k( 270) = ( 0.4210526 0.4210526 0.0152198), wk = 0.0029762 k( 271) = ( 0.4342105 0.4342105 -0.0028402), wk = 0.0029762 k( 272) = ( 0.4473684 0.4473684 -0.0209002), wk = 0.0029762 k( 273) = ( 0.4605263 0.4605263 -0.0389602), wk = 0.0029762 k( 274) = ( 0.4736842 0.4736842 -0.0570202), wk = 0.0029762 k( 275) = ( 0.4868421 0.4868421 -0.0750802), wk = 0.0029762 k( 276) = ( 0.5000000 0.5000000 -0.0931402), wk = 0.0029762 k( 277) = ( 0.5000000 0.5000000 -0.0931402), wk = 0.0029762 k( 278) = ( 0.5000000 0.5000000 -0.1028274), wk = 0.0029762 k( 279) = ( 0.5000000 0.5000000 -0.1125145), wk = 0.0029762 k( 280) = ( 0.5000000 0.5000000 -0.1222016), wk = 0.0029762 k( 281) = ( 0.5000000 0.5000000 -0.1318888), wk = 0.0029762 k( 282) = ( 0.5000000 0.5000000 -0.1415759), wk = 0.0029762 k( 283) = ( 0.5000000 0.5000000 -0.1512631), wk = 0.0029762 k( 284) = ( 0.5000000 0.5000000 -0.1609502), wk = 0.0029762 k( 285) = ( 0.5000000 0.5000000 -0.1706373), wk = 0.0029762 k( 286) = ( 0.5000000 0.5000000 -0.1803245), wk = 0.0029762 k( 287) = ( 0.5000000 0.5000000 -0.1900116), wk = 0.0029762 k( 288) = ( 0.5000000 0.5000000 -0.1996987), wk = 0.0029762 k( 289) = ( 0.5000000 0.5000000 -0.2093859), wk = 0.0029762 k( 290) = ( 0.5000000 0.5000000 -0.2190730), wk = 0.0029762 k( 291) = ( 0.5000000 0.5000000 -0.2287602), wk = 0.0029762 k( 292) = ( 0.5000000 0.5000000 -0.2384473), wk = 0.0029762 k( 293) = ( 0.5000000 0.5000000 -0.2481344), wk = 0.0029762 k( 294) = ( 0.5000000 0.5000000 -0.2578216), wk = 0.0029762 k( 295) = ( 0.5000000 0.5000000 -0.2675087), wk = 0.0029762 k( 296) = ( 0.5000000 0.5000000 -0.2771958), wk = 0.0029762 k( 297) = ( 0.5000000 0.5000000 -0.2868830), wk = 0.0029762 k( 298) = ( 0.5000000 0.5000000 -0.2965701), wk = 0.0029762 k( 299) = ( 0.5000000 0.5000000 -0.3062573), wk = 0.0029762 k( 300) = ( 0.5000000 0.5000000 -0.3159444), wk = 0.0029762 k( 301) = ( 0.5000000 0.5000000 -0.3256315), wk = 0.0029762 k( 302) = ( 0.5000000 0.5000000 -0.3353187), wk = 0.0029762 k( 303) = ( 0.5000000 0.5000000 -0.3450058), wk = 0.0029762 k( 304) = ( 0.5000000 0.5000000 -0.3546929), wk = 0.0029762 k( 305) = ( 0.5000000 0.5000000 -0.3643801), wk = 0.0029762 k( 306) = ( 0.5000000 0.5000000 -0.3740672), wk = 0.0029762 k( 307) = ( 0.5000000 0.5000000 -0.3837544), wk = 0.0029762 k( 308) = ( 0.5000000 0.5000000 -0.3934415), wk = 0.0029762 k( 309) = ( 0.5000000 0.5000000 -0.4031286), wk = 0.0029762 k( 310) = ( 0.5000000 0.5000000 -0.4128158), wk = 0.0029762 k( 311) = ( 0.5000000 0.5000000 -0.4225029), wk = 0.0029762 k( 312) = ( 0.5000000 0.5000000 -0.4321900), wk = 0.0029762 k( 313) = ( 0.5000000 0.5000000 -0.4418772), wk = 0.0029762 k( 314) = ( 0.5000000 0.5000000 -0.4515643), wk = 0.0029762 k( 315) = ( 0.5000000 0.5000000 -0.4612515), wk = 0.0029762 k( 316) = ( 0.5000000 0.5000000 -0.4709386), wk = 0.0029762 k( 317) = ( 0.5000000 0.5000000 -0.4806257), wk = 0.0029762 k( 318) = ( 0.5000000 0.5000000 -0.4903129), wk = 0.0029762 k( 319) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029762 k( 320) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 321) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0029762 k( 322) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0029762 k( 323) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0029762 k( 324) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0029762 k( 325) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0029762 k( 326) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0029762 k( 327) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0029762 k( 328) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029762 k( 329) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0029762 k( 330) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0029762 k( 331) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0029762 k( 332) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0029762 k( 333) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0029762 k( 334) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0029762 k( 335) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0029762 k( 336) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029762 Dense grid: 106233 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 26193 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 146, 40) NL pseudopotentials 0.19 Mb ( 73, 171) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2215) G-vector shells 0.01 Mb ( 1024) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 146, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.21 Mb ( 171, 2, 40) The potential is recalculated from file : ./BaSi3Pd.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 45.6 secs Computing kpt #: 2 total cpu time spent up to now is 47.4 secs Computing kpt #: 3 total cpu time spent up to now is 49.2 secs Computing kpt #: 4 total cpu time spent up to now is 50.9 secs Computing kpt #: 5 total cpu time spent up to now is 52.7 secs Computing kpt #: 6 total cpu time spent up to now is 54.5 secs Computing kpt #: 7 total cpu time spent up to now is 56.3 secs Computing kpt #: 8 total cpu time spent up to now is 57.9 secs Computing kpt #: 9 total cpu time spent up to now is 59.7 secs Computing kpt #: 10 total cpu time spent up to now is 61.1 secs Computing kpt #: 11 total cpu time spent up to now is 62.4 secs Computing kpt #: 12 total cpu time spent up to now is 63.8 secs Computing kpt #: 13 total cpu time spent up to now is 65.2 secs Computing kpt #: 14 total cpu time spent up to now is 66.5 secs Computing kpt #: 15 total cpu time spent up to now is 67.7 secs Computing kpt #: 16 total cpu time spent up to now is 68.9 secs Computing kpt #: 17 total cpu time spent up to now is 70.1 secs Computing kpt #: 18 total cpu time spent up to now is 71.4 secs Computing kpt #: 19 total cpu time spent up to now is 72.7 secs Computing kpt #: 20 total cpu time spent up to now is 73.9 secs Computing kpt #: 21 total cpu time spent up to now is 75.2 secs Computing kpt #: 22 total cpu time spent up to now is 76.6 secs Computing kpt #: 23 total cpu time spent up to now is 77.9 secs Computing kpt #: 24 total cpu time spent up to now is 79.3 secs Computing kpt #: 25 total cpu time spent up to now is 80.7 secs Computing kpt #: 26 total cpu time spent up to now is 82.5 secs Computing kpt #: 27 total cpu time spent up to now is 84.2 secs Computing kpt #: 28 total cpu time spent up to now is 85.8 secs Computing kpt #: 29 total cpu time spent up to now is 87.4 secs Computing kpt #: 30 total cpu time spent up to now is 89.1 secs Computing kpt #: 31 total cpu time spent up to now is 91.2 secs Computing kpt #: 32 total cpu time spent up to now is 93.9 secs Computing kpt #: 33 total cpu time spent up to now is 96.3 secs Computing kpt #: 34 total cpu time spent up to now is 98.7 secs Computing kpt #: 35 total cpu time spent up to now is 100.8 secs Computing kpt #: 36 total cpu time spent up to now is 103.4 secs Computing kpt #: 37 total cpu time spent up to now is 105.9 secs Computing kpt #: 38 total cpu time spent up to now is 108.1 secs Computing kpt #: 39 total cpu time spent up to now is 110.1 secs Computing kpt #: 40 total cpu time spent up to now is 111.9 secs Computing kpt #: 41 total cpu time spent up to now is 113.9 secs Computing kpt #: 42 total cpu time spent up to now is 115.8 secs Computing kpt #: 43 total cpu time spent up to now is 117.8 secs Computing kpt #: 44 total cpu time spent up to now is 119.7 secs Computing kpt #: 45 total cpu time spent up to now is 121.5 secs Computing kpt #: 46 total cpu time spent up to now is 123.1 secs Computing kpt #: 47 total cpu time spent up to now is 125.0 secs Computing kpt #: 48 total cpu time spent up to now is 126.7 secs Computing kpt #: 49 total cpu time spent up to now is 128.3 secs Computing kpt #: 50 total cpu time spent up to now is 129.9 secs Computing kpt #: 51 total cpu time spent up to now is 131.4 secs Computing kpt #: 52 total cpu time spent up to now is 133.0 secs Computing kpt #: 53 total cpu time spent up to now is 134.4 secs Computing kpt #: 54 total cpu time spent up to now is 136.1 secs Computing kpt #: 55 total cpu time spent up to now is 137.7 secs Computing kpt #: 56 total cpu time spent up to now is 139.2 secs Computing kpt #: 57 total cpu time spent up to now is 140.6 secs Computing kpt #: 58 total cpu time spent up to now is 142.1 secs Computing kpt #: 59 total cpu time spent up to now is 143.5 secs Computing kpt #: 60 total cpu time spent up to now is 144.8 secs Computing kpt #: 61 total cpu time spent up to now is 146.2 secs Computing kpt #: 62 total cpu time spent up to now is 147.5 secs Computing kpt #: 63 total cpu time spent up to now is 148.8 secs Computing kpt #: 64 total cpu time spent up to now is 150.7 secs Computing kpt #: 65 total cpu time spent up to now is 153.1 secs Computing kpt #: 66 total cpu time spent up to now is 155.3 secs Computing kpt #: 67 total cpu time spent up to now is 157.4 secs Computing kpt #: 68 total cpu time spent up to now is 158.9 secs Computing kpt #: 69 total cpu time spent up to now is 160.3 secs Computing kpt #: 70 total cpu time spent up to now is 161.6 secs Computing kpt #: 71 total cpu time spent up to now is 163.0 secs Computing kpt #: 72 total cpu time spent up to now is 164.4 secs Computing kpt #: 73 total cpu time spent up to now is 165.9 secs Computing kpt #: 74 total cpu time spent up to now is 167.3 secs Computing kpt #: 75 total cpu time spent up to now is 168.8 secs Computing kpt #: 76 total cpu time spent up to now is 170.3 secs Computing kpt #: 77 total cpu time spent up to now is 171.8 secs Computing kpt #: 78 total cpu time spent up to now is 173.4 secs Computing kpt #: 79 total cpu time spent up to now is 174.8 secs Computing kpt #: 80 total cpu time spent up to now is 176.5 secs Computing kpt #: 81 total cpu time spent up to now is 178.0 secs Computing kpt #: 82 total cpu time spent up to now is 179.6 secs Computing kpt #: 83 total cpu time spent up to now is 181.1 secs Computing kpt #: 84 total cpu time spent up to now is 182.6 secs Computing kpt #: 85 total cpu time spent up to now is 184.3 secs Computing kpt #: 86 total cpu time spent up to now is 185.7 secs Computing kpt #: 87 total cpu time spent up to now is 187.3 secs Computing kpt #: 88 total cpu time spent up to now is 188.8 secs Computing kpt #: 89 total cpu time spent up to now is 190.6 secs Computing kpt #: 90 total cpu time spent up to now is 192.2 secs Computing kpt #: 91 total cpu time spent up to now is 193.7 secs Computing kpt #: 92 total cpu time spent up to now is 195.2 secs Computing kpt #: 93 total cpu time spent up to now is 196.7 secs Computing kpt #: 94 total cpu time spent up to now is 198.1 secs Computing kpt #: 95 total cpu time spent up to now is 199.6 secs Computing kpt #: 96 total cpu time spent up to now is 201.0 secs Computing kpt #: 97 total cpu time spent up to now is 202.8 secs Computing kpt #: 98 total cpu time spent up to now is 204.3 secs Computing kpt #: 99 total cpu time spent up to now is 205.9 secs Computing kpt #: 100 total cpu time spent up to now is 207.3 secs Computing kpt #: 101 total cpu time spent up to now is 208.8 secs Computing kpt #: 102 total cpu time spent up to now is 210.3 secs Computing kpt #: 103 total cpu time spent up to now is 211.7 secs Computing kpt #: 104 total cpu time spent up to now is 213.2 secs Computing kpt #: 105 total cpu time spent up to now is 214.6 secs Computing kpt #: 106 total cpu time spent up to now is 216.0 secs Computing kpt #: 107 total cpu time spent up to now is 217.5 secs Computing kpt #: 108 total cpu time spent up to now is 218.9 secs Computing kpt #: 109 total cpu time spent up to now is 220.4 secs Computing kpt #: 110 total cpu time spent up to now is 221.8 secs Computing kpt #: 111 total cpu time spent up to now is 223.2 secs Computing kpt #: 112 total cpu time spent up to now is 224.7 secs Computing kpt #: 113 total cpu time spent up to now is 226.1 secs Computing kpt #: 114 total cpu time spent up to now is 227.8 secs Computing kpt #: 115 total cpu time spent up to now is 229.6 secs Computing kpt #: 116 total cpu time spent up to now is 231.1 secs Computing kpt #: 117 total cpu time spent up to now is 232.5 secs Computing kpt #: 118 total cpu time spent up to now is 234.0 secs Computing kpt #: 119 total cpu time spent up to now is 235.4 secs Computing kpt #: 120 total cpu time spent up to now is 236.8 secs Computing kpt #: 121 total cpu time spent up to now is 238.1 secs Computing kpt #: 122 total cpu time spent up to now is 239.5 secs Computing kpt #: 123 total cpu time spent up to now is 240.8 secs Computing kpt #: 124 total cpu time spent up to now is 242.2 secs Computing kpt #: 125 total cpu time spent up to now is 243.7 secs Computing kpt #: 126 total cpu time spent up to now is 245.2 secs Computing kpt #: 127 total cpu time spent up to now is 246.9 secs Computing kpt #: 128 total cpu time spent up to now is 248.9 secs Computing kpt #: 129 total cpu time spent up to now is 250.6 secs Computing kpt #: 130 total cpu time spent up to now is 252.9 secs Computing kpt #: 131 total cpu time spent up to now is 255.2 secs Computing kpt #: 132 total cpu time spent up to now is 257.8 secs Computing kpt #: 133 total cpu time spent up to now is 259.9 secs Computing kpt #: 134 total cpu time spent up to now is 261.8 secs Computing kpt #: 135 total cpu time spent up to now is 263.7 secs Computing kpt #: 136 total cpu time spent up to now is 265.4 secs Computing kpt #: 137 total cpu time spent up to now is 267.1 secs Computing kpt #: 138 total cpu time spent up to now is 268.6 secs Computing kpt #: 139 total cpu time spent up to now is 270.3 secs Computing kpt #: 140 total cpu time spent up to now is 271.8 secs Computing kpt #: 141 total cpu time spent up to now is 273.7 secs Computing kpt #: 142 total cpu time spent up to now is 275.5 secs Computing kpt #: 143 total cpu time spent up to now is 277.5 secs Computing kpt #: 144 total cpu time spent up to now is 279.5 secs Computing kpt #: 145 total cpu time spent up to now is 281.6 secs Computing kpt #: 146 total cpu time spent up to now is 284.2 secs Computing kpt #: 147 total cpu time spent up to now is 285.9 secs Computing kpt #: 148 total cpu time spent up to now is 287.7 secs Computing kpt #: 149 total cpu time spent up to now is 289.3 secs Computing kpt #: 150 total cpu time spent up to now is 291.0 secs Computing kpt #: 151 total cpu time spent up to now is 292.8 secs Computing kpt #: 152 total cpu time spent up to now is 294.5 secs Computing kpt #: 153 total cpu time spent up to now is 296.1 secs Computing kpt #: 154 total cpu time spent up to now is 297.7 secs Computing kpt #: 155 total cpu time spent up to now is 299.4 secs Computing kpt #: 156 total cpu time spent up to now is 301.1 secs Computing kpt #: 157 total cpu time spent up to now is 302.8 secs Computing kpt #: 158 total cpu time spent up to now is 304.4 secs Computing kpt #: 159 total cpu time spent up to now is 306.1 secs Computing kpt #: 160 total cpu time spent up to now is 307.9 secs Computing kpt #: 161 total cpu time spent up to now is 309.6 secs Computing kpt #: 162 total cpu time spent up to now is 311.2 secs Computing kpt #: 163 total cpu time spent up to now is 312.8 secs Computing kpt #: 164 total cpu time spent up to now is 314.4 secs Computing kpt #: 165 total cpu time spent up to now is 316.1 secs Computing kpt #: 166 total cpu time spent up to now is 318.0 secs Computing kpt #: 167 total cpu time spent up to now is 319.8 secs Computing kpt #: 168 total cpu time spent up to now is 321.5 secs Computing kpt #: 169 total cpu time spent up to now is 323.6 secs Computing kpt #: 170 total cpu time spent up to now is 325.1 secs Computing kpt #: 171 total cpu time spent up to now is 326.8 secs Computing kpt #: 172 total cpu time spent up to now is 329.0 secs Computing kpt #: 173 total cpu time spent up to now is 331.0 secs Computing kpt #: 174 total cpu time spent up to now is 332.7 secs Computing kpt #: 175 total cpu time spent up to now is 334.6 secs Computing kpt #: 176 total cpu time spent up to now is 336.8 secs Computing kpt #: 177 total cpu time spent up to now is 338.5 secs Computing kpt #: 178 total cpu time spent up to now is 340.5 secs Computing kpt #: 179 total cpu time spent up to now is 342.2 secs Computing kpt #: 180 total cpu time spent up to now is 343.8 secs Computing kpt #: 181 total cpu time spent up to now is 345.4 secs Computing kpt #: 182 total cpu time spent up to now is 347.1 secs Computing kpt #: 183 total cpu time spent up to now is 349.3 secs Computing kpt #: 184 total cpu time spent up to now is 350.8 secs Computing kpt #: 185 total cpu time spent up to now is 352.3 secs Computing kpt #: 186 total cpu time spent up to now is 353.7 secs Computing kpt #: 187 total cpu time spent up to now is 355.2 secs Computing kpt #: 188 total cpu time spent up to now is 356.7 secs Computing kpt #: 189 total cpu time spent up to now is 358.2 secs Computing kpt #: 190 total cpu time spent up to now is 359.9 secs Computing kpt #: 191 total cpu time spent up to now is 361.3 secs Computing kpt #: 192 total cpu time spent up to now is 362.8 secs Computing kpt #: 193 total cpu time spent up to now is 364.2 secs Computing kpt #: 194 total cpu time spent up to now is 365.8 secs Computing kpt #: 195 total cpu time spent up to now is 367.2 secs Computing kpt #: 196 total cpu time spent up to now is 368.9 secs Computing kpt #: 197 total cpu time spent up to now is 370.5 secs Computing kpt #: 198 total cpu time spent up to now is 372.0 secs Computing kpt #: 199 total cpu time spent up to now is 373.6 secs Computing kpt #: 200 total cpu time spent up to now is 375.0 secs Computing kpt #: 201 total cpu time spent up to now is 376.5 secs Computing kpt #: 202 total cpu time spent up to now is 378.0 secs Computing kpt #: 203 total cpu time spent up to now is 379.3 secs Computing kpt #: 204 total cpu time spent up to now is 380.7 secs Computing kpt #: 205 total cpu time spent up to now is 382.2 secs Computing kpt #: 206 total cpu time spent up to now is 383.8 secs Computing kpt #: 207 total cpu time spent up to now is 385.1 secs Computing kpt #: 208 total cpu 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up to now is 403.3 secs Computing kpt #: 224 total cpu time spent up to now is 404.5 secs Computing kpt #: 225 total cpu time spent up to now is 405.9 secs Computing kpt #: 226 total cpu time spent up to now is 407.1 secs Computing kpt #: 227 total cpu time spent up to now is 408.3 secs Computing kpt #: 228 total cpu time spent up to now is 409.5 secs Computing kpt #: 229 total cpu time spent up to now is 410.8 secs Computing kpt #: 230 total cpu time spent up to now is 412.1 secs Computing kpt #: 231 total cpu time spent up to now is 413.6 secs Computing kpt #: 232 total cpu time spent up to now is 415.0 secs Computing kpt #: 233 total cpu time spent up to now is 416.5 secs Computing kpt #: 234 total cpu time spent up to now is 417.9 secs Computing kpt #: 235 total cpu time spent up to now is 419.5 secs Computing kpt #: 236 total cpu time spent up to now is 421.0 secs Computing kpt #: 237 total cpu time spent up to now is 422.5 secs Computing kpt #: 238 total cpu time spent up to now is 424.2 secs Computing kpt #: 239 total cpu time spent up to now is 426.1 secs Computing kpt #: 240 total cpu time spent up to now is 427.5 secs Computing kpt #: 241 total cpu time spent up to now is 428.9 secs Computing kpt #: 242 total cpu time spent up to now is 430.3 secs Computing kpt #: 243 total cpu time spent up to now is 431.7 secs Computing kpt #: 244 total cpu time spent up to now is 433.0 secs Computing kpt #: 245 total cpu time spent up to now is 434.3 secs Computing kpt #: 246 total cpu time spent up to now is 435.7 secs Computing kpt #: 247 total cpu time spent up to now is 436.9 secs Computing kpt #: 248 total cpu time spent up to now is 438.2 secs Computing kpt #: 249 total cpu time spent up to now is 439.4 secs Computing kpt #: 250 total cpu time spent up to now is 440.6 secs Computing kpt #: 251 total cpu time spent up to now is 442.0 secs Computing kpt #: 252 total cpu time spent up to now is 443.2 secs Computing kpt #: 253 total cpu time spent up to now is 444.4 secs Computing kpt #: 254 total cpu time spent up to now is 445.6 secs Computing kpt #: 255 total cpu time spent up to now is 446.9 secs Computing kpt #: 256 total cpu time spent up to now is 448.1 secs Computing kpt #: 257 total cpu time spent up to now is 449.3 secs Computing kpt #: 258 total cpu time spent up to now is 450.5 secs Computing kpt #: 259 total cpu time spent up to now is 452.5 secs Computing kpt #: 260 total cpu time spent up to now is 454.5 secs Computing kpt #: 261 total cpu time spent up to now is 456.7 secs Computing kpt #: 262 total cpu time spent up to now is 458.1 secs Computing kpt #: 263 total cpu time spent up to now is 459.4 secs Computing kpt #: 264 total cpu time spent up to now is 460.6 secs Computing kpt #: 265 total cpu time spent up to now is 461.9 secs Computing kpt #: 266 total cpu time spent up to now is 463.2 secs Computing kpt #: 267 total cpu time spent up to now is 465.3 secs Computing kpt #: 268 total cpu time spent up to now is 466.6 secs Computing kpt #: 269 total cpu time spent up to now is 468.0 secs Computing kpt #: 270 total cpu time spent up to now is 469.6 secs Computing kpt #: 271 total cpu time spent up to now is 471.1 secs Computing kpt #: 272 total cpu time spent up to now is 472.6 secs Computing kpt #: 273 total cpu time spent up to now is 474.1 secs Computing kpt #: 274 total cpu time spent up to now is 475.5 secs Computing kpt #: 275 total cpu time spent up to now is 476.8 secs Computing kpt #: 276 total cpu time spent up to now is 478.2 secs Computing kpt #: 277 total cpu time spent up to now is 479.6 secs Computing kpt #: 278 total cpu time spent up to now is 480.9 secs Computing kpt #: 279 total cpu time spent up to now is 482.2 secs Computing kpt #: 280 total cpu time spent up to now is 483.6 secs Computing kpt #: 281 total cpu time spent up to now is 485.0 secs Computing kpt #: 282 total cpu time spent up to now is 486.3 secs Computing kpt #: 283 total cpu time spent up to now is 487.7 secs Computing kpt #: 284 total cpu time spent up to now is 489.1 secs Computing kpt #: 285 total cpu time spent up to now is 491.0 secs Computing kpt #: 286 total cpu time spent up to now is 492.4 secs Computing kpt #: 287 total cpu time spent up to now is 493.8 secs Computing kpt #: 288 total cpu time spent up to now is 495.2 secs Computing kpt #: 289 total cpu time spent up to now is 496.6 secs Computing kpt #: 290 total cpu time spent up to now is 498.1 secs Computing kpt #: 291 total cpu time spent up to now is 499.5 secs Computing kpt #: 292 total cpu time spent up to now is 500.9 secs Computing kpt #: 293 total cpu time spent up to now is 502.3 secs Computing kpt #: 294 total cpu time spent up to now is 503.7 secs Computing kpt #: 295 total cpu time spent up to now is 505.2 secs Computing kpt #: 296 total cpu time spent up to now is 506.7 secs Computing kpt #: 297 total cpu time spent up to now is 508.3 secs Computing kpt #: 298 total cpu time spent up to now is 509.9 secs Computing kpt #: 299 total cpu time spent up to now is 511.5 secs Computing kpt #: 300 total cpu time spent up to now is 513.2 secs Computing kpt #: 301 total cpu time spent up to now is 514.7 secs Computing kpt #: 302 total cpu time spent up to now is 516.3 secs Computing kpt #: 303 total cpu time spent up to now is 517.8 secs Computing kpt #: 304 total cpu time spent up to now is 519.3 secs Computing kpt #: 305 total cpu time spent up to now is 520.8 secs Computing kpt #: 306 total cpu time spent up to now is 523.4 secs Computing kpt #: 307 total cpu time spent up to now is 525.0 secs Computing kpt #: 308 total cpu time spent up to now is 526.6 secs Computing kpt #: 309 total cpu time spent up to now is 528.2 secs Computing kpt #: 310 total cpu time spent up to now is 529.7 secs Computing kpt #: 311 total cpu time spent up to now is 531.3 secs Computing kpt #: 312 total cpu time spent up to now is 533.2 secs Computing kpt #: 313 total cpu time spent up to now is 534.9 secs Computing kpt #: 314 total cpu time spent up to now is 536.4 secs Computing kpt #: 315 total cpu time spent up to now is 538.0 secs Computing kpt #: 316 total cpu time spent up to now is 540.0 secs Computing kpt #: 317 total cpu time spent up to now is 542.0 secs Computing kpt #: 318 total cpu time spent up to now is 544.5 secs Computing kpt #: 319 total cpu time spent up to now is 546.8 secs Computing kpt #: 320 total cpu time spent up to now is 548.4 secs Computing kpt #: 321 total cpu time spent up to now is 550.0 secs Computing kpt #: 322 total cpu time spent up to now is 551.6 secs Computing kpt #: 323 total cpu time spent up to now is 553.1 secs Computing kpt #: 324 total cpu time spent up to now is 554.5 secs Computing kpt #: 325 total cpu time spent up to now is 555.9 secs Computing kpt #: 326 total cpu time spent up to now is 557.2 secs Computing kpt #: 327 total cpu time spent up to now is 558.4 secs Computing kpt #: 328 total cpu time spent up to now is 559.7 secs Computing kpt #: 329 total cpu time spent up to now is 561.0 secs Computing kpt #: 330 total cpu time spent up to now is 562.2 secs Computing kpt #: 331 total cpu time spent up to now is 563.4 secs Computing kpt #: 332 total cpu time spent up to now is 564.7 secs Computing kpt #: 333 total cpu time spent up to now is 566.0 secs Computing kpt #: 334 total cpu time spent up to now is 567.2 secs Computing kpt #: 335 total cpu time spent up to now is 568.5 secs Computing kpt #: 336 total cpu time spent up to now is 569.8 secs ethr = 3.13E-11, avg # of iterations = 39.3 total cpu time spent up to now is 569.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3301 PWs) bands (ev): -16.5541 -16.5541 -3.3302 -3.3302 -1.5397 -1.5397 -1.2299 -1.2299 -0.6431 -0.6431 4.1671 4.1671 4.6262 4.6262 5.5241 5.5241 5.6204 5.6204 6.9161 6.9161 7.4325 7.4325 7.4914 7.4914 7.5250 7.5250 8.1620 8.1620 8.2538 8.2538 11.2818 11.2818 11.4261 11.4261 11.5027 11.5027 11.5975 11.5975 14.3884 14.3884 k = 0.0000 0.0000 0.0188 ( 3295 PWs) bands (ev): -16.5540 -16.5540 -3.3321 -3.3286 -1.5480 -1.5322 -1.2317 -1.2315 -0.6461 -0.6336 4.1610 4.1658 4.6230 4.6268 5.5230 5.5258 5.6160 5.6259 6.9127 6.9187 7.4341 7.4349 7.4847 7.4967 7.5076 7.5422 8.1522 8.1802 8.2573 8.2592 11.2354 11.2618 11.3796 11.4241 11.5065 11.5592 11.5981 11.6314 14.3951 14.3959 k = 0.0000 0.0000 0.0376 ( 3295 PWs) bands (ev): -16.5539 -16.5539 -3.3345 -3.3275 -1.5571 -1.5256 -1.2370 -1.2362 -0.6424 -0.6182 4.1475 4.1568 4.6174 4.6248 5.5228 5.5274 5.6122 5.6329 6.9087 6.9205 7.4394 7.4410 7.4688 7.4991 7.5031 7.5560 8.1519 8.2054 8.2695 8.2729 11.1598 11.1917 11.3118 11.3724 11.5339 11.6414 11.6557 11.6704 14.4147 14.4159 k = 0.0000 0.0000 0.0565 ( 3287 PWs) bands (ev): -16.5536 -16.5536 -3.3373 -3.3269 -1.5668 -1.5197 -1.2457 -1.2434 -0.6323 -0.5972 4.1270 4.1405 4.6094 4.6201 5.5234 5.5285 5.6094 5.6418 6.9041 6.9215 7.4409 7.4500 7.4526 7.4991 7.5105 7.5658 8.1620 8.2369 8.2903 8.2947 11.0747 11.1062 11.2315 11.2896 11.5643 11.6905 11.7399 11.7465 14.4423 14.4434 k = 0.0000 0.0000 0.0753 ( 3283 PWs) bands (ev): -16.5533 -16.5533 -3.3404 -3.3267 -1.5770 -1.5148 -1.2576 -1.2526 -0.6160 -0.5714 4.1001 4.1172 4.5989 4.6125 5.5247 5.5290 5.6078 5.6531 6.8988 6.9214 7.4158 7.4611 7.4637 7.5029 7.5186 7.5724 8.1827 8.2742 8.3187 8.3241 10.9863 11.0158 11.1405 11.1899 11.5922 11.7156 11.8345 11.8456 14.4674 14.4687 k = 0.0000 0.0000 0.0941 ( 3283 PWs) bands (ev): -16.5529 -16.5529 -3.3439 -3.3269 -1.5878 -1.5107 -1.2720 -1.2633 -0.5941 -0.5414 4.0672 4.0875 4.5861 4.6019 5.5259 5.5289 5.6083 5.6667 6.8928 6.9201 7.3881 7.4723 7.4789 7.5097 7.5269 7.5776 8.2136 8.3177 8.3534 8.3605 10.8963 10.9227 11.0410 11.0801 11.6171 11.7354 11.9347 11.9488 14.4706 14.4750 k = 0.0000 0.0000 0.1129 ( 3279 PWs) bands (ev): -16.5524 -16.5524 -3.3477 -3.3277 -1.5989 -1.5075 -1.2885 -1.2750 -0.5671 -0.5077 4.0292 4.0519 4.5709 4.5883 5.5265 5.5286 5.6116 5.6824 6.8861 6.9175 7.3602 7.4810 7.4938 7.5213 7.5353 7.5844 8.2536 8.3674 8.3932 8.4036 10.8046 10.8263 10.9356 10.9654 11.6403 11.7524 12.0384 12.0546 14.4337 14.4439 k = 0.0000 0.0000 0.1317 ( 3275 PWs) bands (ev): -16.5518 -16.5518 -3.3519 -3.3289 -1.6103 -1.5052 -1.3064 -1.2873 -0.5356 -0.4709 3.9865 4.0111 4.5534 4.5715 5.5263 5.5287 5.6184 5.7001 6.8785 6.9133 7.3330 7.4839 7.5052 7.5398 7.5444 7.5955 8.3009 8.4206 8.4397 8.4534 10.7101 10.7237 10.8282 10.8521 11.6626 11.7682 12.1448 12.1624 14.3632 14.3773 k = 0.0000 0.0000 0.1505 ( 3269 PWs) bands (ev): -16.5511 -16.5511 -3.3563 -3.3306 -1.6217 -1.5037 -1.3254 -1.3000 -0.5002 -0.4313 3.9399 3.9658 4.5334 4.5517 5.5253 5.5298 5.6285 5.7193 6.8701 6.9074 7.3068 7.4803 7.5135 7.5538 7.5636 7.6120 8.3527 8.4682 8.5004 8.5103 10.6106 10.6118 10.7237 10.7463 11.6852 11.7841 12.2534 12.2721 14.2739 14.2893 k = 0.0000 0.0000 0.1694 ( 3267 PWs) bands (ev): -16.5504 -16.5504 -3.3609 -3.3327 -1.6331 -1.5031 -1.3448 -1.3129 -0.4613 -0.3894 3.8900 3.9167 4.5112 4.5288 5.5242 5.5322 5.6416 5.7398 6.8607 6.8998 7.2819 7.4717 7.5203 7.5628 7.5904 7.6334 8.4058 8.5104 8.5735 8.5754 10.4910 10.5046 10.6261 10.6501 11.7090 11.8012 12.3640 12.3835 14.1746 14.1894 k = 0.0000 0.0000 0.1882 ( 3267 PWs) bands (ev): -16.5496 -16.5495 -3.3658 -3.3353 -1.6444 -1.5034 -1.3644 -1.3258 -0.4193 -0.3453 3.8373 3.8645 4.4868 4.5031 5.5235 5.5364 5.6572 5.7613 6.8504 6.8903 7.2585 7.4601 7.5260 7.5707 7.6185 7.6580 8.4564 8.5491 8.6497 8.6554 10.3656 10.3937 10.5363 10.5619 11.7349 11.8203 12.4764 12.4965 14.0696 14.0827 k = 0.0000 0.0000 0.2070 ( 3261 PWs) bands (ev): -16.5487 -16.5486 -3.3708 -3.3383 -1.6554 -1.5047 -1.3836 -1.3386 -0.3746 -0.2995 3.7824 3.8097 4.4603 4.4747 5.5237 5.5426 5.6748 5.7837 6.8391 6.8787 7.2370 7.4468 7.5310 7.5774 7.6469 7.6845 8.5017 8.5834 8.7336 8.7449 10.2404 10.2817 10.4530 10.4795 11.7636 11.8424 12.5904 12.6111 13.9616 13.9724 k = 0.0000 0.0000 0.2258 ( 3253 PWs) bands (ev): -16.5477 -16.5477 -3.3760 -3.3416 -1.6660 -1.5070 -1.4023 -1.3513 -0.3275 -0.2519 3.7259 3.7529 4.4319 4.4441 5.5252 5.5509 5.6941 5.8068 6.8267 6.8651 7.2172 7.4327 7.5352 7.5832 7.6746 7.7113 8.5394 8.6117 8.8267 8.8413 10.1195 10.1726 10.3750 10.4015 11.7959 11.8682 12.7060 12.7272 13.8527 13.8604 k = 0.0000 0.0000 0.2446 ( 3249 PWs) bands (ev): -16.5466 -16.5466 -3.3814 -3.3454 -1.6762 -1.5106 -1.4199 -1.3639 -0.2783 -0.2029 3.6680 3.6947 4.4017 4.4113 5.5283 5.5612 5.7148 5.8305 6.8132 6.8494 7.1992 7.4182 7.5387 7.5879 7.7006 7.7371 8.5679 8.6326 8.9276 8.9438 10.0061 10.0698 10.3015 10.3275 11.8326 11.8983 12.8230 12.8446 13.7441 13.7485 k = 0.0000 0.0000 0.2634 ( 3247 PWs) bands (ev): -16.5455 -16.5455 -3.3868 -3.3495 -1.6858 -1.5157 -1.4360 -1.3762 -0.2270 -0.1525 3.6092 3.6354 4.3701 4.3769 5.5331 5.5736 5.7367 5.8549 6.7985 6.8316 7.1829 7.4038 7.5414 7.5918 7.7236 7.7607 8.5858 8.6448 9.0348 9.0512 9.9032 9.9757 10.2328 10.2577 11.8741 11.9335 12.9413 12.9634 13.6373 13.6380 k = 0.0000 0.0000 0.2823 ( 3259 PWs) bands (ev): -16.5444 -16.5443 -3.3923 -3.3540 -1.6948 -1.5225 -1.4504 -1.3883 -0.1740 -0.1009 3.5498 3.5753 4.3371 4.3411 5.5394 5.5879 5.7595 5.8797 6.7826 6.8118 7.1682 7.3896 7.5435 7.5949 7.7423 7.7804 8.5923 8.6475 9.1460 9.1619 9.8134 9.8923 10.1697 10.1927 11.9211 11.9741 13.0606 13.0834 13.5302 13.5333 k = 0.0000 0.0000 0.3011 ( 3259 PWs) bands (ev): -16.5431 -16.5431 -3.3979 -3.3587 -1.7031 -1.5312 -1.4626 -1.4002 -0.1194 -0.0482 3.4903 3.5150 4.3030 4.3042 5.5475 5.6038 5.7832 5.9050 6.7656 6.7902 7.1551 7.3759 7.5448 7.5972 7.7554 7.7946 8.5876 8.6411 9.2584 9.2736 9.7390 9.8206 10.1140 10.1341 11.9738 12.0207 13.1797 13.2042 13.4275 13.4336 k = 0.0000 0.0000 0.3199 ( 3267 PWs) bands (ev): -16.5419 -16.5419 -3.4035 -3.3637 -1.7108 -1.5417 -1.4728 -1.4118 -0.0632 0.0056 3.4308 3.4547 4.2665 4.2680 5.5570 5.6212 5.8076 5.9306 6.7474 6.7668 7.1432 7.3625 7.5455 7.5988 7.7611 7.8013 8.5732 8.6268 9.3661 9.3816 9.6821 9.7608 10.0697 10.0849 12.0325 12.0734 13.2807 13.3142 13.3487 13.3506 k = 0.0000 0.0000 0.3387 ( 3261 PWs) bands (ev): -16.5406 -16.5405 -3.4091 -3.3690 -1.7178 -1.5535 -1.4812 -1.4232 -0.0057 0.0603 3.3715 3.3946 4.2282 4.2323 5.5679 5.6397 5.8326 5.9567 6.7280 6.7420 7.1325 7.3498 7.5456 7.5995 7.7580 7.7984 8.5521 8.6072 9.4554 9.4772 9.6481 9.7124 10.0443 10.0519 12.0969 12.1322 13.2234 13.2459 13.4354 13.4532 k = 0.0000 0.0000 0.3575 ( 3263 PWs) bands (ev): -16.5392 -16.5392 -3.4146 -3.3744 -1.7241 -1.5661 -1.4883 -1.4344 0.0531 0.1160 3.3128 3.3350 4.1896 4.1959 5.5799 5.6590 5.8581 5.9830 6.7074 6.7156 7.1228 7.3374 7.5450 7.5993 7.7448 7.7844 8.5286 8.5852 9.4995 9.5442 9.6477 9.6764 10.0484 10.0510 12.1664 12.1967 13.1396 13.1647 13.5571 13.5768 k = 0.0000 0.0000 0.3764 ( 3259 PWs) bands (ev): -16.5378 -16.5378 -3.4201 -3.3800 -1.7296 -1.5791 -1.4945 -1.4453 0.1131 0.1724 3.2548 3.2761 4.1508 4.1591 5.5928 5.6789 5.8840 6.0096 6.6857 6.6881 7.1139 7.3254 7.5437 7.5977 7.7209 7.7585 8.5064 8.5638 9.4968 9.5643 9.6555 9.6623 10.0911 10.1024 12.2400 12.2660 13.0636 13.0922 13.6813 13.7017 k = 0.0000 0.0000 0.3952 ( 3262 PWs) bands (ev): -16.5364 -16.5364 -3.4255 -3.3856 -1.7345 -1.5921 -1.5002 -1.4560 0.1741 0.2296 3.1976 3.2180 4.1119 4.1218 5.6064 5.6989 5.9102 6.0364 6.6594 6.6628 7.1056 7.3135 7.5414 7.5936 7.6867 7.7221 8.4883 8.5452 9.4772 9.5459 9.6410 9.6578 10.1812 10.1962 12.3154 12.3382 12.9996 13.0310 13.8065 13.8270 k = 0.0000 0.0000 0.4140 ( 3262 PWs) bands (ev): -16.5350 -16.5350 -3.4308 -3.3914 -1.7388 -1.6047 -1.5056 -1.4663 0.2362 0.2875 3.1415 3.1610 4.0730 4.0840 5.6203 5.7186 5.9365 6.0633 6.6297 6.6390 7.0979 7.3014 7.5377 7.5840 7.6442 7.6805 8.4755 8.5302 9.4521 9.5121 9.6215 9.6353 10.3030 10.3184 12.3888 12.4103 12.9523 12.9847 13.9319 13.9524 k = 0.0000 0.0000 0.4328 ( 3258 PWs) bands (ev): -16.5336 -16.5335 -3.4360 -3.3972 -1.7424 -1.6170 -1.5107 -1.4764 0.2992 0.3461 3.0865 3.1052 4.0341 4.0459 5.6343 5.7376 5.9629 6.0903 6.5993 6.6142 7.0905 7.2886 7.5306 7.5603 7.5975 7.6453 8.4675 8.5189 9.4233 9.4721 9.5969 9.6041 10.4430 10.4577 12.4536 12.4771 12.9285 12.9588 14.0569 14.0773 k = 0.0000 0.0000 0.4516 ( 3262 PWs) bands (ev): -16.5321 -16.5321 -3.4410 -3.4031 -1.7454 -1.6287 -1.5158 -1.4861 0.3630 0.4053 3.0328 3.0506 3.9951 4.0072 5.6479 5.7555 5.9891 6.1172 6.5683 6.5887 7.0835 7.2738 7.5093 7.5168 7.5596 7.6263 8.4632 8.5104 9.3909 9.4289 9.5691 9.5693 10.5940 10.6077 12.5018 12.5315 12.9363 12.9601 14.1808 14.2006 k = 0.0000 0.0000 0.4704 ( 3266 PWs) bands (ev): -16.5307 -16.5306 -3.4459 -3.4089 -1.7478 -1.6398 -1.5207 -1.4956 0.4276 0.4650 2.9805 2.9974 3.9560 3.9680 5.6610 5.7717 6.0151 6.1440 6.5371 6.5626 7.0767 7.2553 7.4631 7.4646 7.5441 7.6174 8.4611 8.5038 9.3551 9.3839 9.5328 9.5386 10.7523 10.7651 12.5299 12.5685 12.9791 12.9934 14.3022 14.3209 k = 0.0000 0.0000 0.4893 ( 3266 PWs) bands (ev): -16.5292 -16.5292 -3.4506 -3.4146 -1.7497 -1.6502 -1.5256 -1.5047 0.4930 0.5253 2.9296 2.9458 3.9167 3.9281 5.6729 5.7858 6.0407 6.1706 6.5059 6.5365 7.0701 7.2301 7.4081 7.4157 7.5370 7.6120 8.4600 8.4979 9.3165 9.3382 9.4948 9.5052 10.9161 10.9279 12.5435 12.5904 13.0506 13.0557 14.4188 14.4352 k = 0.0000 0.0000 0.5081 ( 3276 PWs) bands (ev): -16.5277 -16.5277 -3.4552 -3.4203 -1.7512 -1.6600 -1.5304 -1.5135 0.5590 0.5861 2.8804 2.8957 3.8771 3.8873 5.6834 5.7970 6.0656 6.1969 6.4751 6.5105 7.0635 7.1955 7.3531 7.3771 7.5317 7.6078 8.4590 8.4921 9.2758 9.2923 9.4548 9.4686 11.0841 11.0952 12.5524 12.6053 13.1375 13.1399 14.5266 14.5386 k = 0.0000 0.0000 0.5269 ( 3276 PWs) bands (ev): -16.5263 -16.5263 -3.4595 -3.4259 -1.7522 -1.6691 -1.5352 -1.5219 0.6255 0.6474 2.8327 2.8472 3.8369 3.8456 5.6921 5.8051 6.0896 6.2229 6.4451 6.4854 7.0570 7.1524 7.3011 7.3506 7.5267 7.6039 8.4574 8.4856 9.2336 9.2468 9.4123 9.4285 11.2556 11.2661 12.5639 12.6207 13.2296 13.2379 14.6198 14.6246 k = 0.0000 0.0000 0.5457 ( 3276 PWs) bands (ev): -16.5249 -16.5249 -3.4636 -3.4314 -1.7528 -1.6775 -1.5399 -1.5299 0.6927 0.7091 2.7868 2.8005 3.7961 3.8026 5.6986 5.8096 6.1123 6.2483 6.4164 6.4618 7.0504 7.1050 7.2539 7.3333 7.5218 7.6001 8.4546 8.4781 9.1904 9.2019 9.3669 9.3850 11.4300 11.4399 12.5823 12.6415 13.3245 13.3377 14.6899 14.6939 k = 0.0000 0.0000 0.5645 ( 3272 PWs) bands (ev): -16.5235 -16.5235 -3.4676 -3.4367 -1.7531 -1.6853 -1.5446 -1.5375 0.7602 0.7712 2.7426 2.7556 3.7544 3.7584 5.7026 5.8102 6.1331 6.2731 6.3894 6.4406 7.0435 7.0577 7.2127 7.3222 7.5168 7.5962 8.4505 8.4694 9.1466 9.1576 9.3188 9.3381 11.6067 11.6162 12.6097 12.6700 13.4158 13.4335 14.7384 14.7501 k = 0.0000 0.0000 0.5833 ( 3278 PWs) bands (ev): -16.5221 -16.5221 -3.4713 -3.4419 -1.7532 -1.6924 -1.5492 -1.5447 0.8282 0.8337 2.7003 2.7124 3.7116 3.7126 5.7039 5.8069 6.1513 6.2966 6.3648 6.4227 7.0133 7.0363 7.1782 7.3147 7.5117 7.5920 8.4449 8.4593 9.1018 9.1139 9.2682 9.2881 11.7855 11.7946 12.6472 12.7075 13.4975 13.5191 14.7524 14.7775 k = 0.0000 0.0000 0.6022 ( 3282 PWs) bands (ev): -16.5208 -16.5208 -3.4748 -3.4469 -1.7530 -1.6989 -1.5536 -1.5515 0.8965 0.8965 2.6598 2.6712 3.6651 3.6675 5.7027 5.8000 6.1662 6.3153 6.3459 6.4092 6.9736 7.0287 7.1510 7.3098 7.5066 7.5876 8.4379 8.4480 9.0559 9.0705 9.2162 9.2358 11.9657 11.9746 12.6949 12.7543 13.5635 13.5884 14.7407 14.7659 k = 0.0000 0.0000 0.6210 ( 3274 PWs) bands (ev): -16.5195 -16.5195 -3.4781 -3.4517 -1.7526 -1.7048 -1.5580 -1.5579 0.9595 0.9650 2.6212 2.6319 3.6160 3.6221 5.6989 5.7899 6.1768 6.3102 6.3518 6.4011 6.9396 7.0210 7.1309 7.3066 7.5015 7.5829 8.4296 8.4355 9.0081 9.0268 9.1641 9.1822 12.1470 12.1557 12.7528 12.8104 13.6089 13.6361 14.7544 14.7766 k = 0.0000 0.0000 0.6398 ( 3284 PWs) bands (ev): -16.5182 -16.5182 -3.4811 -3.4563 -1.7521 -1.7101 -1.5638 -1.5622 1.0228 1.0337 2.5845 2.5945 3.5650 3.5751 5.6929 5.7773 6.1825 6.2916 6.3716 6.3988 6.9114 7.0133 7.1176 7.3047 7.4963 7.5779 8.4200 8.4220 8.9574 8.9819 9.1134 9.1287 12.3289 12.3375 12.8203 12.8752 13.6316 13.6595 14.7957 14.8144 k = 0.0000 0.0000 0.6586 ( 3280 PWs) bands (ev): -16.5170 -16.5170 -3.4840 -3.4607 -1.7515 -1.7149 -1.5692 -1.5662 1.0863 1.1024 2.5499 2.5591 3.5122 3.5265 5.6851 5.7630 6.1835 6.2722 6.3925 6.4023 6.8894 7.0066 7.1100 7.3038 7.4913 7.5727 8.4078 8.4093 8.9030 8.9345 9.0659 9.0772 12.5108 12.5194 12.8968 12.9477 13.6336 13.6598 14.8616 14.8766 k = 0.0000 0.0000 0.6774 ( 3276 PWs) bands (ev): -16.5159 -16.5159 -3.4866 -3.4648 -1.7508 -1.7191 -1.5743 -1.5701 1.1500 1.1711 2.5172 2.5257 3.4577 3.4762 5.6762 5.7478 6.1804 6.2533 6.4107 6.4130 6.8733 7.0011 7.1074 7.3038 7.4865 7.5673 8.3930 8.3978 8.8446 8.8835 9.0224 9.0295 12.6922 12.7008 12.9813 13.0264 13.6203 13.6417 14.9294 14.9484 k = 0.0000 0.0000 0.6963 ( 3280 PWs) bands (ev): -16.5148 -16.5148 -3.4890 -3.4688 -1.7500 -1.7229 -1.5788 -1.5738 1.2137 1.2396 2.4865 2.4943 3.4015 3.4244 5.6666 5.7324 6.1742 6.2349 6.4226 6.4326 6.8628 6.9970 7.1089 7.3044 7.4820 7.5616 8.3779 8.3855 8.7828 8.8281 8.9834 8.9869 12.8724 12.8810 13.0724 13.1087 13.5986 13.6111 14.9617 14.9921 k = 0.0000 0.0000 0.7151 ( 3268 PWs) bands (ev): -16.5137 -16.5137 -3.4912 -3.4725 -1.7493 -1.7262 -1.5830 -1.5774 1.2773 1.3077 2.4579 2.4650 3.3440 3.3710 5.6569 5.7174 6.1660 6.2172 6.4369 6.4512 6.8574 6.9943 7.1141 7.3055 7.4779 7.5558 8.3625 8.3726 8.7186 8.7690 8.9485 8.9495 13.0505 13.0589 13.1683 13.1899 13.5743 13.5774 14.9848 15.0178 k = 0.0000 0.0000 0.7339 ( 3276 PWs) bands (ev): -16.5127 -16.5127 -3.4931 -3.4760 -1.7486 -1.7291 -1.5866 -1.5807 1.3408 1.3753 2.4313 2.4377 3.2852 3.3162 5.6476 5.7031 6.1567 6.2002 6.4524 6.4687 6.8565 6.9926 7.1224 7.3071 7.4741 7.5498 8.3472 8.3593 8.6535 8.7074 8.9169 8.9172 13.2251 13.2297 13.2632 13.2644 13.5388 13.5703 14.9999 15.0326 k = 0.0000 0.0000 0.7527 ( 3280 PWs) bands (ev): -16.5118 -16.5118 -3.4948 -3.4792 -1.7480 -1.7316 -1.5899 -1.5838 1.4039 1.4422 2.4069 2.4126 3.2258 3.2604 5.6390 5.6899 6.1469 6.1841 6.4685 6.4851 6.8595 6.9916 7.1334 7.3088 7.4710 7.5437 8.3319 8.3457 8.5887 8.6448 8.8883 8.8893 13.2948 13.3417 13.3980 13.4088 13.5232 13.5961 15.0062 15.0371 k = 0.0000 0.0000 0.7715 ( 3274 PWs) bands (ev): -16.5110 -16.5110 -3.4964 -3.4822 -1.7473 -1.7338 -1.5927 -1.5866 1.4665 1.5079 2.3845 2.3895 3.1659 3.2038 5.6313 5.6780 6.1371 6.1690 6.4846 6.5004 6.8657 6.9913 7.1467 7.3109 7.4686 7.5377 8.3169 8.3317 8.5256 8.5827 8.8630 8.8643 13.2988 13.3641 13.5630 13.5688 13.5742 13.6624 15.0046 15.0332 k = 0.0000 0.0000 0.7903 ( 3266 PWs) bands (ev): -16.5102 -16.5102 -3.4977 -3.4850 -1.7468 -1.7357 -1.5951 -1.5893 1.5283 1.5722 2.3642 2.3685 3.1064 3.1468 5.6247 5.6672 6.1278 6.1551 6.5003 6.5145 6.8746 6.9912 7.1617 7.3129 7.4670 7.5317 8.3019 8.3172 8.4656 8.5224 8.8408 8.8421 13.2806 13.3400 13.6638 13.7230 13.7322 13.7562 14.9969 15.0237 k = 0.0000 0.0000 0.8092 ( 3274 PWs) bands (ev): -16.5095 -16.5095 -3.4988 -3.4876 -1.7463 -1.7373 -1.5972 -1.5916 1.5889 1.6345 2.3460 2.3496 3.0478 3.0900 5.6193 5.6577 6.1192 6.1425 6.5150 6.5272 6.8852 6.9912 7.1778 7.3147 7.4661 7.5257 8.2868 8.3013 8.4108 8.4653 8.8213 8.8224 13.2539 13.3045 13.7746 13.8566 13.8743 13.8881 14.9849 15.0104 k = 0.0000 0.0000 0.8280 ( 3278 PWs) bands (ev): -16.5089 -16.5089 -3.4997 -3.4899 -1.7459 -1.7386 -1.5988 -1.5938 1.6479 1.6941 2.3299 2.3328 2.9909 3.0340 5.6150 5.6492 6.1115 6.1312 6.5287 6.5388 6.8972 6.9911 7.1947 7.3161 7.4661 7.5200 8.2709 8.2821 8.3642 8.4131 8.8043 8.8052 13.2255 13.2681 13.8894 13.9666 14.0160 14.0296 14.9699 14.9945 k = 0.0000 0.0000 0.8468 ( 3278 PWs) bands (ev): -16.5083 -16.5083 -3.5003 -3.4920 -1.7455 -1.7398 -1.6002 -1.5957 1.7045 1.7501 2.3159 2.3182 2.9370 2.9796 5.6119 5.6417 6.1049 6.1214 6.5410 6.5490 6.9097 6.9908 7.2118 7.3170 7.4671 7.5145 8.2533 8.2568 8.3298 8.3681 8.7897 8.7904 13.1985 13.2341 14.0038 14.0760 14.1466 14.1605 14.9526 14.9765 k = 0.0000 0.0000 0.8656 ( 3274 PWs) bands (ev): -16.5079 -16.5079 -3.5008 -3.4939 -1.7452 -1.7407 -1.6012 -1.5974 1.7580 1.8014 2.3040 2.3056 2.8872 2.9279 5.6098 5.6351 6.0996 6.1131 6.5518 6.5579 6.9224 6.9900 7.2286 7.3171 7.4688 7.5092 8.2262 8.2325 8.3081 8.3327 8.7775 8.7780 13.1747 13.2037 14.1145 14.1814 14.2646 14.2788 14.9334 14.9565 k = 0.0000 0.0000 0.8844 ( 3270 PWs) bands (ev): -16.5075 -16.5075 -3.5011 -3.4956 -1.7449 -1.7415 -1.6019 -1.5988 1.8071 1.8463 2.2942 2.2952 2.8434 2.8802 5.6087 5.6293 6.0955 6.1061 6.5610 6.5654 6.9347 6.9886 7.2448 7.3161 7.4713 7.5043 8.1958 8.2085 8.2944 8.3079 8.7675 8.7679 13.1548 13.1777 14.2184 14.2790 14.3686 14.3829 14.9124 14.9344 k = 0.0000 0.0000 0.9033 ( 3270 PWs) bands (ev): -16.5072 -16.5072 -3.5011 -3.4970 -1.7446 -1.7422 -1.6024 -1.6000 1.8502 1.8830 2.2865 2.2870 2.8075 2.8383 5.6086 5.6243 6.0926 6.1005 6.5682 6.5712 6.9460 6.9863 7.2600 7.3137 7.4745 7.4996 8.1704 8.1841 8.2852 8.2921 8.7598 8.7600 13.1394 13.1565 14.3117 14.3638 14.4573 14.4710 14.8906 14.9106 k = 0.0000 0.0000 0.9221 ( 3270 PWs) bands (ev): -16.5070 -16.5070 -3.5010 -3.4982 -1.7443 -1.7428 -1.6026 -1.6010 1.8854 1.9093 2.2809 2.2811 2.7817 2.8040 5.6093 5.6199 6.0909 6.0962 6.5736 6.5754 6.9562 6.9830 7.2737 7.3097 7.4781 7.4950 8.1520 8.1631 8.2792 8.2824 8.7543 8.7545 13.1291 13.1403 14.3895 14.4292 14.5286 14.5403 14.8697 14.8860 k = 0.0000 0.0000 0.9409 ( 3266 PWs) bands (ev): -16.5068 -16.5068 -3.5006 -3.4992 -1.7440 -1.7432 -1.6025 -1.6017 1.9105 1.9232 2.2775 2.2775 2.7678 2.7796 5.6109 5.6162 6.0905 6.0931 6.5770 6.5779 6.9651 6.9784 7.2857 7.3037 7.4821 7.4906 8.1420 8.1481 8.2758 8.2771 8.7510 8.7511 13.1239 13.1295 14.4457 14.4678 14.5784 14.5857 14.8543 14.8641 k = 0.0000 0.0000 0.9597 ( 3256 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7436 -1.7436 -1.6023 -1.6023 1.9236 1.9236 2.2763 2.2763 2.7672 2.7672 5.6132 5.6132 6.0912 6.0912 6.5784 6.5784 6.9725 6.9725 7.2958 7.2958 7.4863 7.4863 8.1408 8.1408 8.2751 8.2751 8.7500 8.7500 13.1240 13.1240 14.4735 14.4735 14.5994 14.5994 14.8515 14.8515 k = 0.0000 0.0000 0.9597 ( 3256 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7436 -1.7436 -1.6023 -1.6023 1.9236 1.9236 2.2763 2.2763 2.7672 2.7672 5.6132 5.6132 6.0912 6.0912 6.5784 6.5784 6.9725 6.9725 7.2958 7.2958 7.4863 7.4863 8.1408 8.1408 8.2751 8.2751 8.7500 8.7500 13.1240 13.1240 14.4735 14.4735 14.5994 14.5994 14.8515 14.8515 k =-0.0093 0.0153 0.9597 ( 3256 PWs) bands (ev): -16.5068 -16.5068 -3.5013 -3.4987 -1.7447 -1.7422 -1.6074 -1.5980 1.9111 1.9192 2.2851 2.2856 2.7672 2.7687 5.6146 5.6167 6.0850 6.0968 6.5723 6.5822 6.9714 6.9720 7.2940 7.2968 7.4804 7.4953 8.1406 8.1461 8.2692 8.2755 8.7470 8.7587 13.1207 13.1223 14.4695 14.4706 14.5832 14.5840 14.8217 14.8531 k =-0.0186 0.0305 0.9597 ( 3266 PWs) bands (ev): -16.5069 -16.5069 -3.5024 -3.4973 -1.7454 -1.7403 -1.6133 -1.5945 1.8839 1.8998 2.3097 2.3109 2.7687 2.7717 5.6211 5.6252 6.0781 6.1017 6.5639 6.5834 6.9686 6.9698 7.2913 7.2970 7.4776 7.5072 8.1451 8.1565 8.2580 8.2707 8.7500 8.7731 13.1126 13.1157 14.4580 14.4598 14.5377 14.5387 14.7810 14.8253 k =-0.0279 0.0458 0.9597 ( 3282 PWs) bands (ev): -16.5071 -16.5071 -3.5035 -3.4958 -1.7458 -1.7381 -1.6201 -1.5918 1.8467 1.8700 2.3456 2.3478 2.7717 2.7762 5.6325 5.6383 6.0708 6.1059 6.5533 6.5823 6.9640 6.9662 7.2879 7.2965 7.4779 7.5221 8.1538 8.1719 8.2420 8.2615 8.7590 8.7925 13.0999 13.1043 14.4314 14.4325 14.4744 14.4765 14.7364 14.7845 k =-0.0373 0.0610 0.9597 ( 3290 PWs) bands (ev): -16.5074 -16.5074 -3.5045 -3.4943 -1.7457 -1.7356 -1.6277 -1.5900 1.8033 1.8338 2.3891 2.3922 2.7763 2.7822 5.6487 5.6556 6.0631 6.1093 6.5407 6.5789 6.9575 6.9611 7.2838 7.2952 7.4817 7.5401 8.1645 8.1913 8.2226 8.2503 8.7736 8.8167 13.0827 13.0881 14.3512 14.3561 14.4331 14.4392 14.6888 14.7373 k =-0.0466 0.0763 0.9597 ( 3286 PWs) bands (ev): -16.5077 -16.5077 -3.5054 -3.4926 -1.7453 -1.7326 -1.6361 -1.5889 1.7561 1.7940 2.4379 2.4414 2.7824 2.7897 5.6692 5.6767 6.0551 6.1119 6.5264 6.5734 6.9492 6.9546 7.2790 7.2934 7.4894 7.5616 8.1714 8.1928 8.2219 8.2434 8.7937 8.8453 13.0613 13.0675 14.2388 14.2444 14.4044 14.4113 14.6376 14.6847 k =-0.0559 0.0916 0.9597 ( 3282 PWs) bands (ev): -16.5081 -16.5081 -3.5063 -3.4909 -1.7445 -1.7294 -1.6452 -1.5886 1.7067 1.7522 2.4904 2.4938 2.7900 2.7987 5.6937 5.7010 6.0470 6.1138 6.5104 6.5657 6.9388 6.9466 7.2735 7.2911 7.5012 7.5865 8.1643 8.1663 8.2503 8.2512 8.8188 8.8779 13.0360 13.0427 14.1108 14.1169 14.3736 14.3811 14.5816 14.6259 k =-0.0652 0.1068 0.9597 ( 3276 PWs) bands (ev): -16.5085 -16.5085 -3.5071 -3.4891 -1.7434 -1.7259 -1.6549 -1.5890 1.6562 1.7095 2.5459 2.5486 2.7991 2.8091 5.7215 5.7278 6.0390 6.1150 6.4930 6.5561 6.9264 6.9369 7.2674 7.2884 7.5176 7.6153 8.1354 8.1434 8.2742 8.2845 8.8487 8.9145 13.0072 13.0141 13.9720 13.9785 14.3395 14.3476 14.5198 14.5604 k =-0.0745 0.1221 0.9597 ( 3280 PWs) bands (ev): -16.5090 -16.5090 -3.5078 -3.4873 -1.7418 -1.7222 -1.6651 -1.5900 1.6052 1.6664 2.6037 2.6051 2.8098 2.8211 5.7518 5.7563 6.0313 6.1155 6.4744 6.5446 6.9118 6.9254 7.2607 7.2854 7.5391 7.6480 8.1016 8.1151 8.3061 8.3231 8.8832 8.9548 12.9752 12.9820 13.8253 13.8322 14.3022 14.3110 14.4516 14.4876 k =-0.0838 0.1373 0.9597 ( 3280 PWs) bands (ev): -16.5096 -16.5096 -3.5085 -3.4854 -1.7400 -1.7188 -1.6754 -1.5917 1.5542 1.6234 2.6631 2.6636 2.8221 2.8345 5.7837 5.7858 6.0242 6.1155 6.4547 6.5316 6.8952 6.9120 7.2536 7.2824 7.5662 7.6849 8.0657 8.0828 8.3439 8.3656 8.9221 8.9987 12.9403 12.9468 13.6729 13.6801 14.2619 14.2717 14.3772 14.4082 k =-0.0931 0.1526 0.9597 ( 3272 PWs) bands (ev): -16.5103 -16.5102 -3.5091 -3.4834 -1.7379 -1.7166 -1.6847 -1.5939 1.5034 1.5807 2.7222 2.7252 2.8360 2.8494 5.8152 5.8159 6.0185 6.1150 6.4343 6.5172 6.8765 6.8966 7.2463 7.2794 7.5995 7.7264 8.0280 8.0482 8.3864 8.4118 8.9653 9.0461 12.9028 12.9090 13.5163 13.5238 14.2183 14.2304 14.2981 14.3229 k =-0.0931 0.1526 0.9597 ( 3272 PWs) bands (ev): -16.5103 -16.5102 -3.5091 -3.4834 -1.7379 -1.7166 -1.6847 -1.5939 1.5034 1.5807 2.7222 2.7252 2.8360 2.8494 5.8152 5.8159 6.0185 6.1150 6.4343 6.5172 6.8765 6.8966 7.2463 7.2794 7.5995 7.7264 8.0280 8.0482 8.3864 8.4118 8.9653 9.0461 12.9028 12.9090 13.5163 13.5238 14.2183 14.2304 14.2981 14.3229 k =-0.0999 0.1637 0.9467 ( 3280 PWs) bands (ev): -16.5108 -16.5108 -3.5095 -3.4819 -1.7373 -1.7163 -1.6893 -1.5955 1.4663 1.5497 2.7412 2.7557 2.8685 2.8816 5.8353 5.8397 6.0159 6.1147 6.4188 6.5054 6.8605 6.8849 7.2387 7.2787 7.6278 7.7588 8.0001 8.0223 8.4212 8.4514 8.9994 9.0827 12.8751 12.8816 13.3954 13.4032 14.1769 14.1948 14.2414 14.2617 k =-0.1067 0.1748 0.9337 ( 3284 PWs) bands (ev): -16.5114 -16.5113 -3.5098 -3.4804 -1.7407 -1.7150 -1.6915 -1.5962 1.4289 1.5187 2.7312 2.7552 2.9344 2.9464 5.8548 5.8627 6.0154 6.1150 6.4028 6.4918 6.8420 6.8736 7.2277 7.2799 7.6596 7.7918 7.9727 7.9969 8.4611 8.4988 9.0357 9.1209 12.8483 12.8563 13.2642 13.2725 14.1225 14.1486 14.1877 14.2069 k =-0.1135 0.1859 0.9207 ( 3290 PWs) bands (ev): -16.5120 -16.5120 -3.5099 -3.4789 -1.7484 -1.7111 -1.6927 -1.5957 1.3916 1.4879 2.7124 2.7432 3.0131 3.0239 5.8734 5.8840 6.0174 6.1159 6.3865 6.4767 6.8216 6.8625 7.2144 7.2820 7.6948 7.8244 7.9460 7.9732 8.5069 8.5529 9.0739 9.1604 12.8227 12.8328 13.1248 13.1336 14.0611 14.0920 14.1366 14.1564 k =-0.1203 0.1970 0.9076 ( 3288 PWs) bands (ev): -16.5127 -16.5127 -3.5101 -3.4774 -1.7589 -1.7054 -1.6939 -1.5938 1.3548 1.4578 2.6908 2.7278 3.0971 3.1070 5.8907 5.9030 6.0226 6.1173 6.3701 6.4601 6.8001 6.8515 7.1995 7.2842 7.7331 7.8532 7.9204 7.9554 8.5585 8.6127 9.1135 9.2009 12.7974 12.8098 12.9800 12.9890 13.9962 14.0291 14.0868 14.1070 k =-0.1270 0.2081 0.8946 ( 3284 PWs) bands (ev): -16.5135 -16.5134 -3.5101 -3.4759 -1.7709 -1.6996 -1.6948 -1.5902 1.3187 1.4283 2.6681 2.7109 3.1841 3.1934 5.9059 5.9198 6.0311 6.1194 6.3541 6.4422 6.7779 6.8405 7.1833 7.2862 7.7742 7.8686 7.8962 7.9534 8.6157 8.6777 9.1544 9.2422 12.7625 12.7769 12.8418 12.8508 13.9293 13.9630 14.0378 14.0581 k =-0.1338 0.2193 0.8816 ( 3290 PWs) bands (ev): -16.5142 -16.5142 -3.5102 -3.4745 -1.7838 -1.7010 -1.6888 -1.5849 1.2835 1.3997 2.6451 2.6934 3.2732 3.2822 5.9184 5.9347 6.0425 6.1220 6.3385 6.4231 6.7551 6.8296 7.1660 7.2875 7.8166 7.8633 7.8748 7.9749 8.6783 8.7474 9.1960 9.2839 12.6504 12.6625 12.7781 12.7927 13.8615 13.8951 13.9899 14.0100 k =-0.1406 0.2304 0.8686 ( 3292 PWs) bands (ev): -16.5151 -16.5150 -3.5102 -3.4732 -1.7972 -1.7055 -1.6798 -1.5781 1.2495 1.3721 2.6220 2.6756 3.3637 3.3727 5.9282 5.9487 6.0559 6.1251 6.3240 6.4031 6.7322 6.8187 7.1479 7.2880 7.8412 7.8472 7.8763 8.0096 8.7458 8.8214 9.2381 9.3256 12.4951 12.5068 12.7576 12.7752 13.7936 13.8266 13.9434 13.9632 k =-0.1474 0.2415 0.8556 ( 3288 PWs) bands (ev): -16.5159 -16.5159 -3.5101 -3.4720 -1.8110 -1.7113 -1.6698 -1.5700 1.2167 1.3456 2.5990 2.6576 3.4554 3.4645 5.9359 5.9617 6.0699 6.1284 6.3110 6.3826 6.7093 6.8078 7.1291 7.2876 7.8229 7.8338 7.9199 8.0496 8.8180 8.8993 9.2802 9.3670 12.3336 12.3455 12.7442 12.7640 13.7264 13.7584 13.8985 13.9181 k =-0.1542 0.2526 0.8426 ( 3282 PWs) bands (ev): -16.5168 -16.5168 -3.5101 -3.4709 -1.8249 -1.7180 -1.6591 -1.5607 1.1852 1.3201 2.5763 2.6397 3.5476 3.5573 5.9423 5.9738 6.0834 6.1318 6.3001 6.3618 6.6867 6.7970 7.1099 7.2860 7.8030 7.8200 7.9705 8.0925 8.8945 8.9808 9.3219 9.4076 12.1701 12.1825 12.7349 12.7567 13.6608 13.6918 13.8554 13.8748 k =-0.1610 0.2637 0.8295 ( 3280 PWs) bands (ev): -16.5177 -16.5176 -3.5101 -3.4700 -1.8389 -1.7253 -1.6477 -1.5507 1.1551 1.2957 2.5540 2.6218 3.6400 3.6506 5.9482 5.9848 6.0952 6.1349 6.2918 6.3413 6.6644 6.7861 7.0906 7.2832 7.7847 7.8077 8.0235 8.1372 8.9749 9.0655 9.3626 9.4469 12.0064 12.0193 12.7293 12.7528 13.5976 13.6274 13.8139 13.8334 k =-0.1677 0.2748 0.8165 ( 3278 PWs) bands (ev): -16.5186 -16.5185 -3.5101 -3.4692 -1.8527 -1.7331 -1.6357 -1.5399 1.1264 1.2726 2.5321 2.6042 3.7323 3.7441 5.9538 5.9946 6.1048 6.1374 6.2867 6.3215 6.6426 6.7752 7.0712 7.2791 7.7688 7.7974 8.0781 8.1835 9.0588 9.1530 9.4019 9.4844 11.8437 11.8572 12.7272 12.7523 13.5376 13.5663 13.7738 13.7938 k =-0.1745 0.2859 0.8035 ( 3278 PWs) bands (ev): -16.5195 -16.5195 -3.5102 -3.4685 -1.8665 -1.7412 -1.6231 -1.5288 1.0992 1.2506 2.5109 2.5868 3.8240 3.8373 5.9594 6.0031 6.1114 6.1396 6.2844 6.3038 6.6215 6.7643 7.0520 7.2735 7.7557 7.7895 8.1338 8.2309 9.1458 9.2429 9.4391 9.5192 11.6832 11.6975 12.7286 12.7549 13.4812 13.5090 13.7349 13.7559 k =-0.1813 0.2970 0.7905 ( 3275 PWs) bands (ev): -16.5204 -16.5204 -3.5102 -3.4679 -1.8800 -1.7494 -1.6102 -1.5173 1.0735 1.2297 2.4903 2.5698 3.9146 3.9298 5.9648 6.0100 6.1148 6.1422 6.2802 6.2932 6.6010 6.7534 7.0332 7.2665 7.7456 7.7840 8.1904 8.2792 9.2353 9.3346 9.4736 9.5506 11.5261 11.5415 12.7334 12.7605 13.4292 13.4562 13.6963 13.7191 k =-0.1881 0.3081 0.7775 ( 3279 PWs) bands (ev): -16.5213 -16.5213 -3.5103 -3.4675 -1.8931 -1.7577 -1.5970 -1.5056 1.0493 1.2101 2.4704 2.5531 4.0036 4.0210 5.9696 6.0151 6.1155 6.1455 6.2686 6.2953 6.5813 6.7426 7.0149 7.2581 7.7387 7.7810 8.2472 8.3280 9.3266 9.4273 9.5052 9.5777 11.3740 11.3907 12.7412 12.7687 13.3820 13.4083 13.6567 13.6828 k =-0.1949 0.3192 0.7645 ( 3278 PWs) bands (ev): -16.5222 -16.5221 -3.5105 -3.4672 -1.9059 -1.7660 -1.5836 -1.4939 1.0267 1.1917 2.4513 2.5370 4.0906 4.1105 5.9731 6.0181 6.1151 6.1499 6.2579 6.3017 6.5626 6.7318 6.9972 7.2483 7.7353 7.7806 8.3040 8.3770 9.4179 9.5137 9.5402 9.5996 11.2284 11.2467 12.7516 12.7788 13.3400 13.3658 13.6130 13.6453 k =-0.2016 0.3303 0.7515 ( 3284 PWs) bands (ev): -16.5230 -16.5230 -3.5107 -3.4671 -1.9182 -1.7741 -1.5702 -1.4824 1.0056 1.1745 2.4332 2.5214 4.1750 4.1976 5.9745 6.0187 6.1151 6.1557 6.2501 6.3100 6.5449 6.7211 6.9801 7.2372 7.7354 7.7830 8.3602 8.4259 9.5005 9.5560 9.6093 9.6282 11.0914 11.1116 12.7633 12.7892 13.3038 13.3290 13.5585 13.6028 k =-0.2084 0.3415 0.7384 ( 3282 PWs) bands (ev): -16.5239 -16.5238 -3.5109 -3.4670 -1.9299 -1.7819 -1.5568 -1.4711 0.9860 1.1584 2.4159 2.5064 4.2562 4.2819 5.9732 6.0167 6.1171 6.1634 6.2452 6.3192 6.5285 6.7107 6.9638 7.2251 7.7392 7.7882 8.4155 8.4742 9.5382 9.6011 9.6420 9.7186 10.9653 10.9877 12.7742 12.7978 13.2738 13.2982 13.4847 13.5477 k =-0.2152 0.3526 0.7254 ( 3282 PWs) bands (ev): -16.5247 -16.5246 -3.5111 -3.4670 -1.9410 -1.7895 -1.5436 -1.4601 0.9680 1.1436 2.3997 2.4922 4.3336 4.3626 5.9693 6.0118 6.1221 6.1734 6.2429 6.3290 6.5135 6.7006 6.9481 7.2119 7.7467 7.7964 8.4693 8.5213 9.5421 9.6023 9.7264 9.8128 10.8530 10.8777 12.7804 12.8005 13.2508 13.2738 13.3958 13.4755 k =-0.2220 0.3637 0.7124 ( 3280 PWs) bands (ev): -16.5254 -16.5254 -3.5114 -3.4671 -1.9515 -1.7967 -1.5307 -1.4497 0.9515 1.1300 2.3845 2.4787 4.4067 4.4391 5.9631 6.0044 6.1302 6.1855 6.2426 6.3391 6.5002 6.6910 6.9332 7.1981 7.7579 7.8077 8.5211 8.5668 9.5301 9.5833 9.8207 9.9056 10.7574 10.7840 12.7750 12.7912 13.2357 13.2557 13.3103 13.3985 k =-0.2288 0.3748 0.6994 ( 3278 PWs) bands (ev): -16.5261 -16.5261 -3.5116 -3.4673 -1.9612 -1.8034 -1.5182 -1.4398 0.9365 1.1175 2.3705 2.4661 4.4748 4.5108 5.9555 5.9951 6.1409 6.1994 6.2440 6.3493 6.4891 6.6818 6.9190 7.1837 7.7728 7.8220 8.5703 8.6101 9.5035 9.5493 9.9154 9.9953 10.6816 10.7088 12.7497 12.7619 13.2290 13.2360 13.2546 13.3342 k =-0.2355 0.3859 0.6864 ( 3280 PWs) bands (ev): -16.5268 -16.5267 -3.5119 -3.4675 -1.9701 -1.8097 -1.5064 -1.4306 0.9230 1.1063 2.3576 2.4544 4.5375 4.5772 5.9473 5.9847 6.1534 6.2139 6.2471 6.3590 6.4806 6.6732 6.9054 7.1689 7.7914 7.8394 8.6165 8.6505 9.4629 9.5013 10.0075 10.0795 10.6278 10.6532 12.6986 12.7077 13.2035 13.2296 13.2493 13.2944 k =-0.2423 0.3970 0.6734 ( 3280 PWs) bands (ev): -16.5274 -16.5273 -3.5122 -3.4678 -1.9782 -1.8154 -1.4953 -1.4221 0.9110 1.0962 2.3460 2.4437 4.5943 4.6376 5.9390 5.9740 6.1666 6.2270 6.2531 6.3678 6.4755 6.6653 6.8925 7.1541 7.8134 7.8599 8.6589 8.6873 9.4101 9.4416 10.0941 10.1554 10.5975 10.6181 12.6223 12.6338 13.1921 13.2296 13.2567 13.2876 k =-0.2491 0.4081 0.6603 ( 3270 PWs) bands (ev): -16.5279 -16.5279 -3.5125 -3.4680 -1.9855 -1.8206 -1.4851 -1.4145 0.9004 1.0874 2.3356 2.4341 4.6449 4.6916 5.9312 5.9636 6.1798 6.2358 6.2638 6.3752 6.4747 6.6582 6.8804 7.1395 7.8387 7.8831 8.6970 8.7197 9.3485 9.3737 10.1704 10.2206 10.5883 10.6066 12.5305 12.5478 13.1941 13.2276 13.2752 13.3066 k =-0.2559 0.4192 0.6473 ( 3269 PWs) bands (ev): -16.5284 -16.5283 -3.5127 -3.4683 -1.9919 -1.8251 -1.4759 -1.4079 0.8913 1.0797 2.3265 2.4256 4.6890 4.7388 5.9240 5.9539 6.1925 6.2406 6.2772 6.3807 6.4784 6.6519 6.8691 7.1254 7.8666 7.9085 8.7301 8.7468 9.2827 9.3020 10.2285 10.2760 10.5943 10.6233 12.4339 12.4562 13.2016 13.2304 13.3020 13.3337 k =-0.2627 0.4303 0.6343 ( 3267 PWs) bands (ev): -16.5288 -16.5288 -3.5129 -3.4685 -1.9973 -1.8290 -1.4679 -1.4022 0.8836 1.0732 2.3188 2.4183 4.7263 4.7789 5.9178 5.9453 6.2041 6.2434 6.2902 6.3850 6.4860 6.6464 6.8589 7.1121 7.8962 7.9351 8.7574 8.7674 9.2179 9.2313 10.2652 10.3218 10.6164 10.6609 12.3396 12.3648 13.2118 13.2390 13.3285 13.3594 k =-0.2694 0.4414 0.6213 ( 3263 PWs) bands (ev): -16.5292 -16.5291 -3.5131 -3.4687 -2.0018 -1.8323 -1.4611 -1.3974 0.8774 1.0679 2.3124 2.4123 4.7569 4.8118 5.9126 5.9379 6.2144 6.2451 6.3005 6.3892 6.4959 6.6419 6.8499 7.1002 7.9262 7.9617 8.7782 8.7804 9.1592 9.1667 10.2865 10.3548 10.6534 10.7080 12.2532 12.2787 13.2239 13.2514 13.3461 13.3777 k =-0.2762 0.4526 0.6083 ( 3269 PWs) bands (ev): -16.5294 -16.5294 -3.5133 -3.4689 -2.0053 -1.8348 -1.4557 -1.3938 0.8725 1.0637 2.3074 2.4075 4.7806 4.8375 5.9086 5.9320 6.2231 6.2461 6.3072 6.3936 6.5062 6.6382 6.8423 7.0901 7.9543 7.9862 8.7855 8.7920 9.1095 9.1148 10.2992 10.3755 10.6975 10.7548 12.1795 12.2026 13.2370 13.2654 13.3533 13.3862 k =-0.2830 0.4637 0.5953 ( 3271 PWs) bands (ev): -16.5296 -16.5296 -3.5134 -3.4690 -2.0078 -1.8366 -1.4518 -1.3911 0.8691 1.0608 2.3039 2.4041 4.7976 4.8557 5.9058 5.9277 6.2301 6.2463 6.3109 6.3981 6.5150 6.6355 6.8366 7.0823 7.9780 8.0064 8.7841 8.7990 9.0703 9.0808 10.3069 10.3876 10.7388 10.7937 12.1235 12.1413 13.2497 13.2784 13.3543 13.3870 k =-0.2898 0.4748 0.5823 ( 3271 PWs) bands (ev): -16.5297 -16.5297 -3.5135 -3.4691 -2.0093 -1.8377 -1.4494 -1.3895 0.8670 1.0590 2.3017 2.4020 4.8077 4.8667 5.9041 5.9250 6.2349 6.2459 6.3125 6.4014 6.5210 6.6338 6.8331 7.0774 7.9940 8.0197 8.7801 8.8010 9.0465 9.0619 10.3110 10.3938 10.7681 10.8192 12.0898 12.0997 13.2595 13.2875 13.3534 13.3844 k =-0.2966 0.4859 0.5692 ( 3271 PWs) bands (ev): -16.5298 -16.5297 -3.5135 -3.4692 -2.0098 -1.8381 -1.4486 -1.3890 0.8663 1.0584 2.3010 2.4013 4.8111 4.8703 5.9035 5.9241 6.2367 6.2455 6.3129 6.4026 6.5231 6.6332 6.8318 7.0758 7.9998 8.0244 8.7781 8.8012 9.0387 9.0560 10.3123 10.3958 10.7788 10.8280 12.0807 12.0829 13.2634 13.2907 13.3529 13.3828 k =-0.2966 0.4859 0.5692 ( 3271 PWs) bands (ev): -16.5298 -16.5297 -3.5135 -3.4692 -2.0098 -1.8381 -1.4486 -1.3890 0.8663 1.0584 2.3010 2.4013 4.8111 4.8703 5.9035 5.9241 6.2367 6.2455 6.3129 6.4026 6.5231 6.6332 6.8318 7.0758 7.9998 8.0244 8.7781 8.8012 9.0387 9.0560 10.3123 10.3958 10.7788 10.8280 12.0807 12.0829 13.2634 13.2907 13.3529 13.3828 k =-0.2897 0.4746 0.5560 ( 3265 PWs) bands (ev): -16.5293 -16.5293 -3.5119 -3.4708 -2.0007 -1.8400 -1.4425 -1.3871 0.8814 1.0716 2.2297 2.3332 4.8536 4.9164 5.9141 5.9311 6.2426 6.2571 6.3110 6.3835 6.5425 6.6601 6.8304 7.0786 8.0318 8.0519 8.7271 8.7429 9.0444 9.0447 10.2200 10.3022 10.6916 10.7417 12.0890 12.0910 13.2838 13.3153 13.4171 13.4456 k =-0.2828 0.4633 0.5428 ( 3273 PWs) bands (ev): -16.5289 -16.5289 -3.5099 -3.4723 -1.9910 -1.8422 -1.4359 -1.3848 0.8950 1.0820 2.1639 2.2696 4.8913 4.9583 5.9244 5.9368 6.2399 6.2494 6.3279 6.3728 6.5682 6.6896 6.8311 7.0821 8.0659 8.0813 8.6649 8.6777 9.0476 9.0609 10.1298 10.2104 10.6069 10.6576 12.1005 12.1026 13.2975 13.3319 13.4812 13.5077 k =-0.2759 0.4520 0.5295 ( 3265 PWs) bands (ev): -16.5287 -16.5286 -3.5076 -3.4737 -1.9807 -1.8446 -1.4288 -1.3825 0.9063 1.0884 2.1052 2.2117 4.9240 4.9955 5.9343 5.9405 6.2270 6.2328 6.3547 6.3724 6.5999 6.7210 6.8351 7.0862 8.1018 8.1126 8.5988 8.6121 9.0574 9.0816 10.0421 10.1210 10.5249 10.5760 12.1151 12.1177 13.3080 13.3442 13.5449 13.5688 k =-0.2690 0.4407 0.5163 ( 3271 PWs) bands (ev): -16.5284 -16.5284 -3.5049 -3.4748 -1.9701 -1.8470 -1.4215 -1.3800 0.9144 1.0893 2.0552 2.1604 4.9514 5.0275 5.9414 5.9433 6.2060 6.2146 6.3804 6.3846 6.6375 6.7516 6.8450 7.0907 8.1394 8.1452 8.5327 8.5487 9.0699 9.1034 9.9576 10.0346 10.4458 10.4971 12.1328 12.1361 13.3175 13.3549 13.6078 13.6286 k =-0.2621 0.4294 0.5030 ( 3271 PWs) bands (ev): -16.5283 -16.5283 -3.5019 -3.4757 -1.9589 -1.8494 -1.4141 -1.3775 0.9181 1.0833 2.0156 2.1172 4.9735 5.0543 5.9391 5.9513 6.1803 6.1971 6.3936 6.4156 6.6818 6.7764 6.8662 7.0956 8.1783 8.1791 8.4686 8.4888 9.0823 9.1243 9.8771 9.9518 10.3700 10.4212 12.1536 12.1578 13.3274 13.3654 13.6695 13.6864 k =-0.2552 0.4181 0.4898 ( 3275 PWs) bands (ev): -16.5283 -16.5283 -3.4984 -3.4762 -1.9473 -1.8516 -1.4068 -1.3751 0.9165 1.0690 1.9880 2.0832 4.9902 5.0757 5.9330 5.9576 6.1520 6.1808 6.4098 6.4466 6.7329 6.7918 6.9027 7.1008 8.2137 8.2183 8.4079 8.4332 9.0928 9.1428 9.8014 9.8737 10.2978 10.3485 12.1772 12.1827 13.3385 13.3769 13.7290 13.7416 k =-0.2483 0.4068 0.4766 ( 3273 PWs) bands (ev): -16.5284 -16.5283 -3.4945 -3.4764 -1.9353 -1.8536 -1.3997 -1.3728 0.9086 1.0458 1.9731 2.0595 5.0020 5.0918 5.9231 5.9621 6.1227 6.1660 6.4275 6.4769 6.7913 6.8006 6.9518 7.1064 8.2477 8.2587 8.3521 8.3824 9.0994 9.1570 9.7318 9.8016 10.2296 10.2795 12.2038 12.2107 13.3514 13.3899 13.7850 13.7926 k =-0.2414 0.3955 0.4633 ( 3285 PWs) bands (ev): -16.5285 -16.5285 -3.4903 -3.4762 -1.9228 -1.8551 -1.3929 -1.3707 0.8937 1.0135 1.9712 2.0469 5.0090 5.1027 5.9098 5.9641 6.0930 6.1521 6.4462 6.5061 6.8067 6.8565 7.0096 7.1125 8.2708 8.2976 8.3113 8.3383 9.1003 9.1649 9.6699 9.7372 10.1658 10.2146 12.2330 12.2417 13.3663 13.4048 13.8349 13.8368 k =-0.2345 0.3842 0.4501 ( 3281 PWs) bands (ev): -16.5287 -16.5287 -3.4856 -3.4755 -1.9099 -1.8563 -1.3864 -1.3688 0.8715 0.9729 1.9817 2.0458 5.0117 5.1089 5.8938 5.9635 6.0634 6.1386 6.4653 6.5341 6.8120 6.9279 7.0742 7.1197 8.2398 8.2904 8.3285 8.3449 9.0935 9.1643 9.6173 9.6827 10.1071 10.1542 12.2649 12.2755 13.3835 13.4219 13.8704 13.8744 k =-0.2276 0.3729 0.4369 ( 3277 PWs) bands (ev): -16.5291 -16.5290 -3.4804 -3.4744 -1.8966 -1.8569 -1.3804 -1.3673 0.8423 0.9252 2.0036 2.0559 5.0104 5.1105 5.8756 5.9601 6.0343 6.1249 6.4845 6.5609 6.8174 7.0032 7.1296 7.1442 8.1964 8.2549 8.3612 8.3840 9.0775 9.1529 9.5754 9.6399 10.0538 10.0989 12.2993 12.3120 13.4031 13.4412 13.8871 13.8966 k =-0.2207 0.3616 0.4236 ( 3275 PWs) bands (ev): -16.5295 -16.5295 -3.4749 -3.4728 -1.8828 -1.8570 -1.3748 -1.3661 0.8066 0.8717 2.0354 2.0769 5.0057 5.1081 5.8560 5.9536 6.0058 6.1104 6.5038 6.5865 6.8236 7.0737 7.1501 7.2186 8.1554 8.2231 8.3938 8.4230 9.0518 9.1298 9.5443 9.6096 10.0069 10.0493 12.3358 12.3509 13.4252 13.4629 13.8794 13.8927 k =-0.2138 0.3503 0.4104 ( 3275 PWs) bands (ev): -16.5300 -16.5300 -3.4708 -3.4690 -1.8685 -1.8565 -1.3698 -1.3652 0.7653 0.8138 2.0759 2.1078 4.9978 5.1018 5.8355 5.9440 5.9782 6.0949 6.5228 6.6111 6.8306 7.1132 7.2065 7.2962 8.1177 8.1960 8.4245 8.4601 9.0176 9.0959 9.5231 9.5908 9.9670 10.0061 12.3743 12.3920 13.4498 13.4871 13.8414 13.8557 k =-0.2069 0.3390 0.3971 ( 3275 PWs) bands (ev): -16.5306 -16.5305 -3.4684 -3.4627 -1.8553 -1.8538 -1.3652 -1.3647 0.7192 0.7527 2.1239 2.1477 4.9872 5.0922 5.8147 5.9310 5.9523 6.0781 6.5417 6.6346 6.8388 7.1287 7.2909 7.3755 8.0834 8.1740 8.4523 8.4945 8.9770 9.0538 9.5096 9.5809 9.9349 9.9702 12.4142 12.4346 13.4769 13.5135 13.7723 13.7854 k =-0.2000 0.3277 0.3839 ( 3273 PWs) bands (ev): -16.5312 -16.5312 -3.4654 -3.4562 -1.8533 -1.8385 -1.3647 -1.3610 0.6694 0.6894 2.1783 2.1956 4.9742 5.0796 5.7937 5.9135 5.9294 6.0600 6.5604 6.6573 6.8482 7.1392 7.3832 7.4547 8.0522 8.1576 8.4761 8.5253 8.9329 9.0069 9.5012 9.5768 9.9113 9.9424 12.4550 12.4782 13.5065 13.5416 13.6776 13.6878 k =-0.1931 0.3164 0.3707 ( 3267 PWs) bands (ev): -16.5319 -16.5319 -3.4621 -3.4493 -1.8506 -1.8228 -1.3650 -1.3574 0.6166 0.6246 2.2384 2.2507 4.9592 5.0644 5.7730 5.8916 5.9097 6.0407 6.5788 6.6791 6.8589 7.1488 7.4777 7.5311 8.0241 8.1479 8.4951 8.5515 8.8882 8.9582 9.4955 9.5754 9.8971 9.9234 12.4956 12.5218 13.5364 13.5464 13.5731 13.5889 k =-0.1862 0.3051 0.3574 ( 3271 PWs) bands (ev): -16.5327 -16.5327 -3.4583 -3.4422 -1.8471 -1.8065 -1.3657 -1.3542 0.5591 0.5617 2.3035 2.3120 4.9423 5.0467 5.7527 5.8682 5.8910 6.0203 6.5969 6.7000 6.8707 7.1586 7.5713 7.6015 7.9992 8.1462 8.5087 8.5723 8.8459 8.9110 9.4906 9.5746 9.8926 9.9141 12.5346 12.5639 13.4289 13.4406 13.5751 13.6129 k =-0.1793 0.2938 0.3442 ( 3269 PWs) bands (ev): -16.5336 -16.5336 -3.4542 -3.4349 -1.8427 -1.7897 -1.3668 -1.3513 0.4933 0.5054 2.3730 2.3788 4.9239 5.0270 5.7330 5.8448 5.8720 5.9991 6.6147 6.7201 6.8838 7.1689 7.6603 7.6617 7.9782 8.1538 8.5162 8.5873 8.8090 8.8684 9.4850 9.5726 9.8982 9.9149 12.5697 12.6021 13.2967 13.3085 13.6119 13.6487 k =-0.1724 0.2825 0.3310 ( 3275 PWs) bands (ev): -16.5345 -16.5345 -3.4497 -3.4275 -1.8374 -1.7723 -1.3682 -1.3488 0.4276 0.4481 2.4465 2.4506 4.9042 5.0055 5.7140 5.8219 5.8525 5.9772 6.6322 6.7393 6.8979 7.1799 7.7083 7.7388 7.9634 8.1707 8.5174 8.5960 8.7813 8.8342 9.4775 9.5680 9.9138 9.9260 12.5970 12.6321 13.1658 13.1791 13.6511 13.6875 k =-0.1655 0.2712 0.3177 ( 3275 PWs) bands (ev): -16.5354 -16.5354 -3.4449 -3.4200 -1.8312 -1.7544 -1.3699 -1.3466 0.3622 0.3903 2.5234 2.5266 4.8836 4.9825 5.6958 5.7999 5.8328 5.9550 6.6495 6.7577 6.9131 7.1917 7.7393 7.7967 7.9605 8.1933 8.5128 8.5986 8.7669 8.8136 9.4670 9.5597 9.9392 9.9474 12.6095 12.6460 13.0461 13.0611 13.6915 13.7280 k =-0.1586 0.2599 0.3045 ( 3273 PWs) bands (ev): -16.5364 -16.5364 -3.4397 -3.4124 -1.8241 -1.7360 -1.3720 -1.3447 0.2975 0.3323 2.6035 2.6063 4.8621 4.9582 5.6785 5.7786 5.8131 5.9326 6.6664 6.7752 6.9293 7.2043 7.7560 7.8229 7.9753 8.2142 8.5032 8.5957 8.7704 8.8126 9.4526 9.5467 9.9739 9.9788 12.5959 12.6294 12.9518 12.9660 13.7283 13.7621 k =-0.1517 0.2486 0.2912 ( 3277 PWs) bands (ev): -16.5375 -16.5374 -3.4344 -3.4049 -1.8160 -1.7170 -1.3742 -1.3428 0.2337 0.2744 2.6863 2.6894 4.8400 4.9330 5.6621 5.7581 5.7938 5.9104 6.6830 6.7919 6.9464 7.2176 7.7612 7.8227 7.9974 8.2246 8.4901 8.5878 8.7958 8.8366 9.4337 9.5282 10.0171 10.0193 12.5458 12.5698 12.8944 12.9035 13.7333 13.7407 k =-0.1448 0.2373 0.2780 ( 3277 PWs) bands (ev): -16.5385 -16.5385 -3.4288 -3.3975 -1.8070 -1.6975 -1.3765 -1.3411 0.1708 0.2169 2.7715 2.7752 4.8176 4.9071 5.6466 5.7384 5.7750 5.8884 6.6993 6.8076 6.9643 7.2318 7.7582 7.8103 8.0103 8.2199 8.4744 8.5756 8.8450 8.8870 9.4094 9.5037 10.0679 10.0682 12.4647 12.4774 12.8626 12.8670 13.7191 13.7221 k =-0.1379 0.2260 0.2648 ( 3277 PWs) bands (ev): -16.5396 -16.5396 -3.4231 -3.3902 -1.7970 -1.6777 -1.3789 -1.3393 0.1091 0.1600 2.8587 2.8635 4.7951 4.8807 5.6321 5.7195 5.7570 5.8670 6.7152 6.8224 6.9831 7.2468 7.7493 7.7930 8.0081 8.2008 8.4567 8.5597 8.9166 8.9603 9.3791 9.4727 10.1245 10.1256 12.3689 12.3725 12.8360 12.8399 13.7179 13.7226 k =-0.1310 0.2147 0.2515 ( 3273 PWs) bands (ev): -16.5407 -16.5407 -3.4173 -3.3832 -1.7861 -1.6575 -1.3813 -1.3375 0.0486 0.1038 2.9477 2.9537 4.7726 4.8542 5.6186 5.7014 5.7399 5.8462 6.7307 6.8363 7.0028 7.2626 7.7362 7.7734 7.9921 8.1711 8.4372 8.5409 9.0067 9.0507 9.3426 9.4353 10.1873 10.1892 12.2667 12.2702 12.8043 12.8112 13.7339 13.7424 k =-0.1241 0.2034 0.2383 ( 3267 PWs) bands (ev): -16.5418 -16.5417 -3.4114 -3.3764 -1.7744 -1.6371 -1.3834 -1.3356 -0.0105 0.0484 3.0379 3.0454 4.7505 4.8278 5.6060 5.6841 5.7237 5.8262 6.7458 6.8491 7.0233 7.2791 7.7202 7.7527 7.9660 8.1344 8.4163 8.5198 9.1103 9.1514 9.3000 9.3929 10.2556 10.2579 12.1655 12.1748 12.7646 12.7765 13.7661 13.7792 k =-0.1172 0.1921 0.2250 ( 3253 PWs) bands (ev): -16.5429 -16.5428 -3.4054 -3.3699 -1.7618 -1.6167 -1.3852 -1.3333 -0.0682 -0.0060 3.1289 3.1381 4.7289 4.8017 5.5945 5.6676 5.7086 5.8071 6.7605 6.8610 7.0446 7.2963 7.7021 7.7314 7.9330 8.0935 8.3946 8.4973 9.2138 9.2470 9.2610 9.3571 10.3285 10.3309 12.0714 12.0856 12.7176 12.7354 13.8120 13.8299 k =-0.1104 0.1808 0.2118 ( 3253 PWs) bands (ev): -16.5439 -16.5439 -3.3995 -3.3637 -1.7484 -1.5966 -1.3863 -1.3308 -0.1243 -0.0593 3.2203 3.2313 4.7080 4.7763 5.5838 5.6518 5.6946 5.7889 6.7747 6.8717 7.0667 7.3141 7.6824 7.7098 7.8956 8.0501 8.3724 8.4738 9.1865 9.2527 9.3533 9.4105 10.4052 10.4074 11.9857 12.0040 12.6649 12.6888 13.8689 13.8914 k =-0.1035 0.1695 0.1986 ( 3257 PWs) bands (ev): -16.5450 -16.5450 -3.3936 -3.3580 -1.7344 -1.5772 -1.3864 -1.3278 -0.1788 -0.1115 3.3116 3.3245 4.6882 4.7518 5.5741 5.6370 5.6816 5.7718 6.7883 6.8814 7.0896 7.3325 7.6617 7.6882 7.8557 8.0054 8.3502 8.4499 9.1241 9.1947 9.4796 9.5256 10.4850 10.4866 11.9091 11.9306 12.6078 12.6379 13.9342 13.9609 k =-0.0966 0.1582 0.1853 ( 3255 PWs) bands (ev): -16.5460 -16.5460 -3.3878 -3.3527 -1.7199 -1.5589 -1.3851 -1.3242 -0.2315 -0.1624 3.4022 3.4169 4.6696 4.7285 5.5654 5.6230 5.6697 5.7557 6.8014 6.8900 7.1134 7.3514 7.6404 7.6669 7.8145 7.9603 8.3284 8.4260 9.0549 9.1245 9.6107 9.6502 10.5670 10.5678 11.8415 11.8654 12.5477 12.5836 14.0055 14.0361 k =-0.0897 0.1469 0.1721 ( 3255 PWs) bands (ev): -16.5470 -16.5470 -3.3820 -3.3478 -1.7049 -1.5424 -1.3817 -1.3201 -0.2823 -0.2120 3.4915 3.5081 4.6524 4.7066 5.5575 5.6099 5.6589 5.7406 6.8140 6.8976 7.1382 7.3707 7.6188 7.6460 7.7730 7.9151 8.3073 8.4024 8.9804 9.0483 9.7448 9.7784 10.6503 10.6505 11.7829 11.8081 12.4850 12.5266 14.0810 14.1150 k =-0.0828 0.1356 0.1589 ( 3255 PWs) bands (ev): -16.5480 -16.5479 -3.3765 -3.3434 -1.6897 -1.5285 -1.3757 -1.3152 -0.3310 -0.2601 3.5788 3.5970 4.6371 4.6865 5.5505 5.5977 5.6491 5.7266 6.8260 6.9041 7.1639 7.3902 7.5972 7.6259 7.7317 7.8703 8.2872 8.3795 8.9021 8.9679 9.8807 9.9084 10.7333 10.7347 11.7328 11.7583 12.4203 12.4671 14.1587 14.1959 k =-0.0759 0.1243 0.1456 ( 3259 PWs) bands (ev): -16.5489 -16.5488 -3.3711 -3.3395 -1.6744 -1.5178 -1.3667 -1.3096 -0.3775 -0.3067 3.6632 3.6830 4.6237 4.6684 5.5443 5.5865 5.6404 5.7136 6.8373 6.9095 7.1907 7.4099 7.5761 7.6068 7.6914 7.8262 8.2681 8.3574 8.8211 8.8851 10.0177 10.0394 10.8159 10.8188 11.6906 11.7152 12.3536 12.4052 14.2370 14.2770 k =-0.0690 0.1130 0.1324 ( 3259 PWs) bands (ev): -16.5497 -16.5497 -3.3659 -3.3362 -1.6591 -1.5103 -1.3546 -1.3031 -0.4217 -0.3515 3.7439 3.7650 4.6127 4.6526 5.5390 5.5762 5.6327 5.7016 6.8481 6.9140 7.2185 7.4292 7.5556 7.5891 7.6524 7.7829 8.2503 8.3364 8.7391 8.8012 10.1550 10.1706 10.8973 10.9020 11.6557 11.6783 12.2850 12.3407 14.3140 14.3563 k =-0.0621 0.1017 0.1191 ( 3259 PWs) bands (ev): -16.5505 -16.5505 -3.3609 -3.3333 -1.6441 -1.5061 -1.3399 -1.2958 -0.4631 -0.3945 3.8198 3.8419 4.6042 4.6396 5.5345 5.5669 5.6261 5.6905 6.8583 6.9175 7.2474 7.4478 7.5361 7.5732 7.6152 7.7409 8.2339 8.3166 8.6576 8.7177 10.2920 10.3013 10.9763 10.9833 11.6275 11.6468 12.2142 12.2735 14.3873 14.4306 k =-0.0552 0.0904 0.1059 ( 3261 PWs) bands (ev): -16.5512 -16.5512 -3.3562 -3.3310 -1.6295 -1.5044 -1.3233 -1.2876 -0.5015 -0.4354 3.8901 3.9126 4.5986 4.6295 5.5307 5.5586 5.6205 5.6802 6.8677 6.9202 7.2773 7.4646 7.5177 7.5599 7.5805 7.7005 8.2186 8.2980 8.5785 8.6360 10.4282 10.4310 11.0520 11.0615 11.6051 11.6200 12.1410 12.2031 14.4534 14.4940 k =-0.0483 0.0791 0.0927 ( 3269 PWs) bands (ev): -16.5519 -16.5519 -3.3518 -3.3291 -1.6154 -1.5049 -1.3059 -1.2788 -0.5365 -0.4740 3.9536 3.9759 4.5961 4.6226 5.5277 5.5512 5.6161 5.6707 6.8764 6.9219 7.3081 7.4779 7.5007 7.5466 7.5527 7.6620 8.2045 8.2808 8.5037 8.5576 10.5591 10.5628 11.1230 11.1356 11.5881 11.5974 12.0651 12.1292 14.5053 14.5354 k =-0.0414 0.0678 0.0794 ( 3273 PWs) bands (ev): -16.5524 -16.5524 -3.3477 -3.3278 -1.6021 -1.5069 -1.2886 -1.2696 -0.5677 -0.5100 4.0094 4.0308 4.5965 4.6189 5.5253 5.5449 5.6129 5.6618 6.8844 6.9229 7.3399 7.4852 7.4853 7.5194 7.5481 7.6261 8.1914 8.2648 8.4354 8.4840 10.6850 10.6952 11.1879 11.2041 11.5760 11.5785 11.9865 12.0517 14.5303 14.5444 k =-0.0345 0.0565 0.0662 ( 3283 PWs) bands (ev): -16.5529 -16.5529 -3.3438 -3.3270 -1.5895 -1.5102 -1.2723 -1.2602 -0.5945 -0.5429 4.0569 4.0764 4.5996 4.6182 5.5237 5.5395 5.6109 5.6535 6.8916 6.9233 7.3720 7.4715 7.4840 7.4973 7.5501 7.5933 8.1790 8.2499 8.3761 8.4166 10.8079 10.8246 11.2453 11.2657 11.5627 11.5681 11.9049 11.9705 14.5201 14.5232 k =-0.0276 0.0452 0.0530 ( 3285 PWs) bands (ev): -16.5533 -16.5533 -3.3404 -3.3267 -1.5778 -1.5145 -1.2578 -1.2510 -0.6162 -0.5724 4.0956 4.1125 4.6049 4.6198 5.5226 5.5350 5.6102 5.6458 6.8981 6.9230 7.4040 7.4599 7.4695 7.4890 7.5540 7.5644 8.1674 8.2353 8.3280 8.3575 10.9269 10.9498 11.2940 11.3188 11.5496 11.5642 11.8206 11.8858 14.4860 14.4870 k =-0.0207 0.0339 0.0397 ( 3289 PWs) bands (ev): -16.5537 -16.5536 -3.3372 -3.3269 -1.5670 -1.5196 -1.2458 -1.2428 -0.6324 -0.5977 4.1257 4.1390 4.6114 4.6226 5.5222 5.5312 5.6109 5.6385 6.9037 6.9221 7.4325 7.4531 7.4537 7.4860 7.5401 7.5555 8.1574 8.2197 8.2925 8.3098 11.0405 11.0690 11.3331 11.3625 11.5383 11.5634 11.7346 11.7991 14.4472 14.4491 k =-0.0138 0.0226 0.0265 ( 3297 PWs) bands (ev): -16.5539 -16.5539 -3.3345 -3.3275 -1.5571 -1.5256 -1.2370 -1.2360 -0.6425 -0.6184 4.1473 4.1566 4.6178 4.6253 5.5223 5.5282 5.6129 5.6318 6.9086 6.9207 7.4377 7.4421 7.4699 7.4852 7.5212 7.5517 8.1514 8.2008 8.2695 8.2768 11.1453 11.1775 11.3633 11.3965 11.5266 11.5642 11.6498 11.7137 14.4154 14.4170 k =-0.0069 0.0113 0.0132 ( 3301 PWs) bands (ev): -16.5540 -16.5540 -3.3321 -3.3286 -1.5480 -1.5323 -1.2316 -1.2315 -0.6461 -0.6337 4.1610 4.1658 4.6230 4.6268 5.5229 5.5259 5.6161 5.6257 6.9127 6.9187 7.4339 7.4351 7.4870 7.4914 7.5116 7.5413 8.1523 8.1797 8.2572 8.2595 11.2331 11.2606 11.3910 11.4227 11.5089 11.5499 11.5897 11.6403 14.3951 14.3959 k = 0.0000 0.0000 0.0000 ( 3301 PWs) bands (ev): -16.5541 -16.5541 -3.3302 -3.3302 -1.5397 -1.5397 -1.2299 -1.2299 -0.6431 -0.6431 4.1671 4.1671 4.6262 4.6262 5.5241 5.5241 5.6204 5.6204 6.9161 6.9161 7.4325 7.4325 7.4914 7.4914 7.5250 7.5250 8.1620 8.1620 8.2538 8.2538 11.2818 11.2818 11.4261 11.4261 11.5027 11.5027 11.5975 11.5975 14.3884 14.3884 k = 0.0000 0.0000 0.0000 ( 3301 PWs) bands (ev): -16.5541 -16.5541 -3.3302 -3.3302 -1.5397 -1.5397 -1.2299 -1.2299 -0.6431 -0.6431 4.1671 4.1671 4.6262 4.6262 5.5241 5.5241 5.6204 5.6204 6.9161 6.9161 7.4325 7.4325 7.4914 7.4914 7.5250 7.5250 8.1620 8.1620 8.2538 8.2538 11.2818 11.2818 11.4261 11.4261 11.5027 11.5027 11.5975 11.5975 14.3884 14.3884 k = 0.0161 0.0098 0.0000 ( 3289 PWs) bands (ev): -16.5541 -16.5541 -3.3306 -3.3306 -1.5426 -1.5426 -1.2300 -1.2300 -0.6383 -0.6383 4.1666 4.1666 4.6230 4.6230 5.5248 5.5248 5.6212 5.6212 6.9162 6.9162 7.3828 7.3828 7.4928 7.4928 7.5793 7.5793 8.1616 8.1616 8.2531 8.2531 11.2835 11.2835 11.4274 11.4274 11.5049 11.5049 11.5951 11.5951 14.3882 14.3882 k = 0.0323 0.0197 0.0000 ( 3293 PWs) bands (ev): -16.5540 -16.5540 -3.3320 -3.3320 -1.5512 -1.5512 -1.2301 -1.2301 -0.6241 -0.6241 4.1649 4.1649 4.6138 4.6138 5.5268 5.5268 5.6232 5.6232 6.9163 6.9163 7.3086 7.3086 7.4968 7.4968 7.6673 7.6673 8.1604 8.1604 8.2509 8.2509 11.2883 11.2883 11.4311 11.4311 11.5114 11.5114 11.5878 11.5878 14.3877 14.3877 k = 0.0484 0.0295 0.0000 ( 3261 PWs) bands (ev): -16.5540 -16.5540 -3.3344 -3.3344 -1.5648 -1.5648 -1.2304 -1.2304 -0.6011 -0.6011 4.1622 4.1622 4.5985 4.5985 5.5301 5.5301 5.6267 5.6267 6.9168 6.9168 7.2355 7.2355 7.5036 7.5036 7.7624 7.7624 8.1592 8.1592 8.2473 8.2473 11.2958 11.2958 11.4375 11.4375 11.5221 11.5221 11.5763 11.5763 14.3868 14.3868 k = 0.0645 0.0394 0.0000 ( 3261 PWs) bands (ev): -16.5539 -16.5539 -3.3376 -3.3376 -1.5826 -1.5826 -1.2308 -1.2308 -0.5703 -0.5703 4.1584 4.1584 4.5775 4.5775 5.5345 5.5345 5.6315 5.6315 6.9174 6.9174 7.1658 7.1658 7.5129 7.5129 7.8605 7.8605 8.1591 8.1591 8.2422 8.2422 11.3053 11.3053 11.4463 11.4463 11.5370 11.5370 11.5616 11.5616 14.3856 14.3856 k = 0.0806 0.0492 0.0000 ( 3261 PWs) bands (ev): -16.5538 -16.5538 -3.3418 -3.3418 -1.6038 -1.6038 -1.2313 -1.2313 -0.5326 -0.5326 4.1536 4.1536 4.5512 4.5512 5.5402 5.5402 5.6376 5.6376 6.9181 6.9181 7.1000 7.1000 7.5246 7.5246 7.9563 7.9563 8.1649 8.1649 8.2358 8.2358 11.3154 11.3154 11.4578 11.4578 11.5455 11.5455 11.5558 11.5558 14.3839 14.3839 k = 0.0968 0.0591 0.0000 ( 3261 PWs) bands (ev): -16.5537 -16.5537 -3.3467 -3.3467 -1.6274 -1.6274 -1.2319 -1.2319 -0.4890 -0.4890 4.1479 4.1479 4.5200 4.5200 5.5470 5.5470 5.6448 5.6448 6.9189 6.9189 7.0379 7.0379 7.5388 7.5388 8.0338 8.0338 8.1923 8.1923 8.2281 8.2281 11.3235 11.3235 11.4719 11.4719 11.5310 11.5310 11.5782 11.5782 14.3816 14.3816 k = 0.1129 0.0689 0.0000 ( 3269 PWs) bands (ev): -16.5536 -16.5536 -3.3525 -3.3525 -1.6525 -1.6525 -1.2326 -1.2326 -0.4405 -0.4405 4.1413 4.1413 4.4844 4.4844 5.5549 5.5549 5.6533 5.6533 6.9199 6.9199 6.9794 6.9794 7.5551 7.5551 8.0692 8.0692 8.2194 8.2194 8.2646 8.2646 11.3260 11.3260 11.4887 11.4887 11.5221 11.5221 11.6041 11.6041 14.3726 14.3726 k = 0.1290 0.0788 0.0000 ( 3261 PWs) bands (ev): -16.5534 -16.5534 -3.3589 -3.3589 -1.6786 -1.6786 -1.2334 -1.2334 -0.3879 -0.3879 4.1340 4.1340 4.4450 4.4450 5.5638 5.5638 5.6629 5.6629 6.9211 6.9211 6.9242 6.9242 7.5734 7.5734 8.0750 8.0750 8.2098 8.2098 8.3693 8.3693 11.3194 11.3194 11.5082 11.5082 11.5230 11.5230 11.6330 11.6330 14.2753 14.2753 k = 0.1452 0.0886-0.0000 ( 3261 PWs) bands (ev): -16.5533 -16.5533 -3.3660 -3.3660 -1.7051 -1.7051 -1.2343 -1.2343 -0.3320 -0.3320 4.1259 4.1259 4.4024 4.4024 5.5736 5.5736 5.6735 5.6735 6.8719 6.8719 6.9223 6.9223 7.5935 7.5935 8.0701 8.0701 8.1993 8.1993 8.4869 8.4869 11.3027 11.3027 11.5306 11.5306 11.5350 11.5350 11.6645 11.6645 14.1777 14.1777 k = 0.1613 0.0984 0.0000 ( 3272 PWs) bands (ev): -16.5531 -16.5531 -3.3737 -3.3737 -1.7314 -1.7314 -1.2352 -1.2352 -0.2734 -0.2734 4.1173 4.1173 4.3570 4.3570 5.5841 5.5841 5.6850 5.6850 6.8223 6.8223 6.9236 6.9236 7.6152 7.6152 8.0609 8.0609 8.1881 8.1881 8.6107 8.6107 11.2784 11.2784 11.5558 11.5558 11.5565 11.5565 11.6983 11.6983 14.0813 14.0813 k = 0.1774 0.1083 0.0000 ( 3260 PWs) bands (ev): -16.5530 -16.5530 -3.3819 -3.3819 -1.7572 -1.7572 -1.2362 -1.2362 -0.2128 -0.2128 4.1083 4.1083 4.3095 4.3095 5.5954 5.5954 5.6974 5.6974 6.7751 6.7751 6.9250 6.9250 7.6383 7.6383 8.0496 8.0496 8.1766 8.1766 8.7381 8.7381 11.2500 11.2500 11.5841 11.5841 11.5844 11.5844 11.7336 11.7336 13.9873 13.9873 k = 0.1935 0.1181 0.0000 ( 3268 PWs) bands (ev): -16.5528 -16.5528 -3.3904 -3.3904 -1.7824 -1.7824 -1.2373 -1.2373 -0.1506 -0.1506 4.0988 4.0988 4.2603 4.2603 5.6073 5.6073 5.7104 5.7104 6.7301 6.7301 6.9265 6.9265 7.6624 7.6624 8.0369 8.0369 8.1646 8.1646 8.8676 8.8676 11.2204 11.2204 11.6154 11.6154 11.6165 11.6165 11.7701 11.7701 13.8970 13.8970 k = 0.2097 0.1280 0.0000 ( 3276 PWs) bands (ev): -16.5526 -16.5526 -3.3993 -3.3993 -1.8066 -1.8066 -1.2384 -1.2384 -0.0874 -0.0874 4.0891 4.0891 4.2101 4.2101 5.6196 5.6196 5.7240 5.7240 6.6871 6.6871 6.9280 6.9280 7.6873 7.6873 8.0235 8.0235 8.1525 8.1525 8.9978 8.9978 11.1920 11.1920 11.6499 11.6499 11.6511 11.6511 11.8069 11.8069 13.8112 13.8112 k = 0.2258 0.1378 0.0000 ( 3284 PWs) bands (ev): -16.5524 -16.5524 -3.4085 -3.4085 -1.8297 -1.8297 -1.2395 -1.2395 -0.0236 -0.0236 4.0793 4.0793 4.1592 4.1592 5.6322 5.6322 5.7380 5.7380 6.6460 6.6460 6.9295 6.9295 7.7128 7.7128 8.0096 8.0096 8.1404 8.1404 9.1274 9.1274 11.1668 11.1668 11.6869 11.6869 11.6875 11.6875 11.8435 11.8435 13.7308 13.7308 k = 0.2419 0.1477 0.0000 ( 3296 PWs) bands (ev): -16.5522 -16.5522 -3.4177 -3.4177 -1.8516 -1.8516 -1.2406 -1.2406 0.0403 0.0403 4.0694 4.0694 4.1082 4.1082 5.6450 5.6450 5.7524 5.7524 6.6065 6.6065 6.9311 6.9311 7.7386 7.7386 7.9954 7.9954 8.1284 8.1284 9.2550 9.2550 11.1468 11.1468 11.7229 11.7229 11.7285 11.7285 11.8790 11.8790 13.6566 13.6566 k = 0.2581 0.1575 0.0000 ( 3296 PWs) bands (ev): -16.5520 -16.5520 -3.4270 -3.4270 -1.8722 -1.8722 -1.2418 -1.2418 0.1039 0.1039 4.0575 4.0575 4.0595 4.0595 5.6579 5.6579 5.7670 5.7670 6.5689 6.5689 6.9327 6.9327 7.7642 7.7642 7.9813 7.9813 8.1168 8.1168 9.3787 9.3787 11.1342 11.1342 11.7581 11.7581 11.7727 11.7727 11.9126 11.9126 13.5895 13.5895 k = 0.2742 0.1674 0.0000 ( 3296 PWs) bands (ev): -16.5518 -16.5518 -3.4362 -3.4362 -1.8915 -1.8915 -1.2429 -1.2429 0.1666 0.1666 4.0074 4.0074 4.0498 4.0498 5.6707 5.6707 5.7816 5.7816 6.5329 6.5329 6.9343 6.9343 7.7896 7.7896 7.9673 7.9673 8.1056 8.1056 9.4966 9.4966 11.1312 11.1312 11.7914 11.7914 11.8202 11.8202 11.9437 11.9437 13.5300 13.5300 k = 0.2903 0.1772-0.0000 ( 3296 PWs) bands (ev): -16.5516 -16.5516 -3.4453 -3.4453 -1.9094 -1.9094 -1.2440 -1.2440 0.2282 0.2282 3.9585 3.9585 4.0404 4.0404 5.6832 5.6832 5.7960 5.7960 6.4987 6.4987 6.9359 6.9359 7.8143 7.8143 7.9537 7.9537 8.0951 8.0951 9.6063 9.6063 11.1400 11.1400 11.8223 11.8223 11.8708 11.8708 11.9718 11.9718 13.4788 13.4788 k = 0.3065 0.1871 0.0000 ( 3296 PWs) bands (ev): -16.5514 -16.5514 -3.4541 -3.4541 -1.9259 -1.9259 -1.2451 -1.2451 0.2881 0.2881 3.9110 3.9110 4.0313 4.0313 5.6953 5.6953 5.8102 5.8102 6.4664 6.4664 6.9374 6.9374 7.8379 7.8379 7.9405 7.9405 8.0854 8.0854 9.7055 9.7055 11.1629 11.1629 11.8498 11.8498 11.9236 11.9236 11.9970 11.9970 13.4362 13.4362 k = 0.3226 0.1969 0.0000 ( 3296 PWs) bands (ev): -16.5512 -16.5512 -3.4625 -3.4625 -1.9411 -1.9411 -1.2461 -1.2461 0.3458 0.3458 3.8654 3.8654 4.0226 4.0226 5.7068 5.7068 5.8240 5.8240 6.4359 6.4359 6.9390 6.9390 7.8603 7.8603 7.9279 7.9279 8.0766 8.0766 9.7920 9.7920 11.2017 11.2017 11.8735 11.8735 11.9747 11.9747 12.0229 12.0229 13.4025 13.4025 k = 0.3387 0.2067 0.0000 ( 3288 PWs) bands (ev): -16.5510 -16.5510 -3.4705 -3.4705 -1.9549 -1.9549 -1.2471 -1.2471 0.4008 0.4008 3.8221 3.8221 4.0144 4.0144 5.7177 5.7177 5.8372 5.8372 6.4077 6.4077 6.9404 6.9404 7.8809 7.8809 7.9161 7.9161 8.0689 8.0689 9.8644 9.8644 11.2573 11.2573 11.8930 11.8930 12.0089 12.0089 12.0644 12.0644 13.3776 13.3776 k = 0.3548 0.2166 0.0000 ( 3288 PWs) bands (ev): -16.5509 -16.5509 -3.4781 -3.4781 -1.9672 -1.9672 -1.2480 -1.2480 0.4527 0.4527 3.7813 3.7813 4.0068 4.0068 5.7277 5.7277 5.8496 5.8496 6.3816 6.3816 6.9418 6.9418 7.8995 7.8995 7.9051 7.9051 8.0627 8.0627 9.9225 9.9225 11.3293 11.3293 11.9083 11.9083 12.0237 12.0237 12.1243 12.1243 13.3610 13.3610 k = 0.3710 0.2264 0.0000 ( 3288 PWs) bands (ev): -16.5507 -16.5507 -3.4850 -3.4850 -1.9783 -1.9783 -1.2489 -1.2489 0.5010 0.5010 3.7435 3.7435 3.9998 3.9998 5.7368 5.7368 5.8612 5.8612 6.3579 6.3579 6.9431 6.9431 7.8949 7.8949 7.9158 7.9158 8.0580 8.0580 9.9672 9.9672 11.4158 11.4158 11.9195 11.9195 12.0301 12.0301 12.1916 12.1916 13.3520 13.3520 k = 0.3871 0.2363 0.0000 ( 3296 PWs) bands (ev): -16.5506 -16.5506 -3.4913 -3.4913 -1.9879 -1.9879 -1.2497 -1.2497 0.5451 0.5451 3.7091 3.7091 3.9935 3.9935 5.7448 5.7448 5.8717 5.8717 6.3366 6.3366 6.9442 6.9442 7.8857 7.8857 7.9293 7.9293 8.0550 8.0550 10.0003 10.0003 11.5134 11.5134 11.9270 11.9270 12.0319 12.0319 12.2631 12.2631 13.3493 13.3493 k = 0.4032 0.2461 0.0000 ( 3296 PWs) bands (ev): -16.5505 -16.5505 -3.4969 -3.4969 -1.9963 -1.9963 -1.2504 -1.2504 0.5845 0.5845 3.6783 3.6783 3.9880 3.9880 5.7518 5.7518 5.8811 5.8811 6.3181 6.3181 6.9453 6.9453 7.8777 7.8777 7.9399 7.9399 8.0538 8.0538 10.0239 10.0239 11.6182 11.6182 11.9315 11.9315 12.0306 12.0306 12.3376 12.3376 13.3515 13.3515 k = 0.4194 0.2560 0.0000 ( 3304 PWs) bands (ev): -16.5504 -16.5504 -3.5017 -3.5017 -2.0033 -2.0033 -1.2510 -1.2510 0.6188 0.6188 3.6516 3.6516 3.9832 3.9832 5.7576 5.7576 5.8893 5.8893 6.3022 6.3022 6.9461 6.9461 7.8707 7.8707 7.9477 7.9477 8.0541 8.0541 10.0402 10.0402 11.7252 11.7252 11.9339 11.9339 12.0274 12.0274 12.4141 12.4141 13.3570 13.3570 k = 0.4355 0.2658 0.0000 ( 3308 PWs) bands (ev): -16.5503 -16.5503 -3.5057 -3.5057 -2.0090 -2.0090 -1.2515 -1.2515 0.6476 0.6476 3.6292 3.6292 3.9792 3.9792 5.7624 5.7624 5.8961 5.8961 6.2892 6.2892 6.9468 6.9468 7.8650 7.8650 7.9530 7.9530 8.0557 8.0557 10.0512 10.0512 11.8280 11.8280 11.9354 11.9354 12.0234 12.0234 12.4910 12.4910 13.3641 13.3641 k = 0.4516 0.2757 0.0000 ( 3300 PWs) bands (ev): -16.5502 -16.5502 -3.5088 -3.5088 -2.0135 -2.0135 -1.2518 -1.2518 0.6704 0.6704 3.6115 3.6115 3.9761 3.9761 5.7661 5.7661 5.9015 5.9015 6.2790 6.2790 6.9475 6.9475 7.8604 7.8604 7.9563 7.9563 8.0577 8.0577 10.0582 10.0582 11.9127 11.9127 11.9443 11.9443 12.0193 12.0193 12.5654 12.5654 13.3710 13.3710 k = 0.4677 0.2855 0.0000 ( 3292 PWs) bands (ev): -16.5502 -16.5502 -3.5111 -3.5111 -2.0166 -2.0166 -1.2521 -1.2521 0.6870 0.6870 3.5987 3.5987 3.9739 3.9739 5.7687 5.7687 5.9054 5.9054 6.2718 6.2718 6.9479 6.9479 7.8572 7.8572 7.9583 7.9583 8.0598 8.0598 10.0625 10.0625 11.9287 11.9287 12.0038 12.0038 12.0159 12.0159 12.6320 12.6320 13.3441 13.3441 k = 0.4839 0.2953 0.0000 ( 3284 PWs) bands (ev): -16.5501 -16.5501 -3.5124 -3.5124 -2.0185 -2.0185 -1.2523 -1.2523 0.6970 0.6970 3.5909 3.5909 3.9725 3.9725 5.7702 5.7702 5.9078 5.9078 6.2675 6.2675 6.9482 6.9482 7.8552 7.8552 7.9593 7.9593 8.0611 8.0611 10.0648 10.0648 11.9294 11.9294 12.0137 12.0137 12.0530 12.0530 12.6815 12.6815 13.2825 13.2825 k = 0.5000 0.3052 0.0000 ( 3300 PWs) bands (ev): -16.5501 -16.5501 -3.5129 -3.5129 -2.0192 -2.0192 -1.2524 -1.2524 0.7004 0.7004 3.5883 3.5883 3.9720 3.9720 5.7707 5.7707 5.9086 5.9086 6.2661 6.2661 6.9482 6.9482 7.8545 7.8545 7.9595 7.9595 8.0616 8.0616 10.0655 10.0655 11.9294 11.9294 12.0129 12.0129 12.0705 12.0705 12.7004 12.7004 13.2595 13.2595 k = 0.5000 0.3052 0.0000 ( 3300 PWs) bands (ev): -16.5501 -16.5501 -3.5129 -3.5129 -2.0192 -2.0192 -1.2524 -1.2524 0.7004 0.7004 3.5883 3.5883 3.9720 3.9720 5.7707 5.7707 5.9086 5.9086 6.2661 6.2661 6.9482 6.9482 7.8545 7.8545 7.9595 7.9595 8.0616 8.0616 10.0655 10.0655 11.9294 11.9294 12.0129 12.0129 12.0705 12.0705 12.7004 12.7004 13.2595 13.2595 k = 0.4932 0.3163 0.0130 ( 3288 PWs) bands (ev): -16.5501 -16.5501 -3.5150 -3.5106 -2.0249 -2.0132 -1.2531 -1.2531 0.6941 0.7072 3.5869 3.5931 3.9691 3.9720 5.7674 5.7742 5.9039 5.9130 6.2595 6.2732 6.9463 6.9490 7.8340 7.8474 7.9250 8.0022 8.0324 8.1053 10.0718 10.0726 11.9185 11.9217 12.0039 12.0061 12.0701 12.0723 12.7102 12.7168 13.2570 13.2584 k = 0.4864 0.3274 0.0260 ( 3280 PWs) bands (ev): -16.5500 -16.5499 -3.5168 -3.5080 -2.0303 -2.0069 -1.2552 -1.2551 0.6884 0.7145 3.5889 3.6013 3.9629 3.9688 5.7643 5.7778 5.8991 5.9171 6.2537 6.2808 6.9431 6.9484 7.7852 7.8217 7.9110 7.9880 8.0733 8.1517 10.0914 10.0931 11.8808 11.8869 11.9931 11.9974 12.0699 12.0741 12.7421 12.7544 13.2489 13.2511 k = 0.4797 0.3385 0.0390 ( 3280 PWs) bands (ev): -16.5498 -16.5497 -3.5184 -3.5053 -2.0353 -2.0003 -1.2588 -1.2584 0.6833 0.7223 3.5942 3.6129 3.9538 3.9625 5.7614 5.7813 5.8942 5.9210 6.2485 6.2887 6.9386 6.9464 7.7247 7.7824 7.9042 7.9690 8.1279 8.1979 10.1238 10.1265 11.8142 11.8214 11.9938 11.9989 12.0690 12.0750 12.7872 12.8039 13.2250 13.2379 k = 0.4729 0.3496 0.0521 ( 3288 PWs) bands (ev): -16.5495 -16.5495 -3.5197 -3.5023 -2.0401 -1.9934 -1.2638 -1.2629 0.6790 0.7305 3.6024 3.6276 3.9415 3.9532 5.7586 5.7846 5.8897 5.9248 6.2440 6.2970 6.9330 6.9430 7.6610 7.7346 7.8982 7.9555 8.1808 8.2424 10.1681 10.1720 11.7291 11.7368 12.0029 12.0085 12.0669 12.0750 12.8370 12.8568 13.1848 13.2120 k = 0.4661 0.3607 0.0651 ( 3288 PWs) bands (ev): -16.5491 -16.5491 -3.5208 -3.4992 -2.0447 -1.9862 -1.2702 -1.2685 0.6753 0.7390 3.6132 3.6450 3.9264 3.9411 5.7561 5.7874 5.8860 5.9288 6.2403 6.3056 6.9261 6.9381 7.5969 7.6826 7.8917 7.9453 8.2308 8.2845 10.2231 10.2286 11.6341 11.6423 12.0174 12.0236 12.0637 12.0742 12.8863 12.9074 13.1310 13.1694 k = 0.4593 0.3718 0.0781 ( 3290 PWs) bands (ev): -16.5487 -16.5486 -3.5217 -3.4959 -2.0489 -1.9787 -1.2779 -1.2749 0.6725 0.7478 3.6259 3.6647 3.9088 3.9266 5.7538 5.7895 5.8837 5.9331 6.2374 6.3145 6.9179 6.9315 7.5340 7.6292 7.8842 7.9366 8.2776 8.3239 10.2872 10.2950 11.5340 11.5432 12.0361 12.0429 12.0590 12.0724 12.9313 12.9517 13.0676 13.1098 k = 0.4525 0.3830 0.0911 ( 3288 PWs) bands (ev): -16.5482 -16.5481 -3.5224 -3.4926 -2.0527 -1.9709 -1.2868 -1.2821 0.6704 0.7569 3.6391 3.6854 3.8896 3.9107 5.7519 5.7906 5.8834 5.9380 6.2354 6.3236 6.9086 6.9232 7.4730 7.5760 7.8759 7.9285 8.3211 8.3606 10.3580 10.3691 11.4325 11.4434 12.0518 12.0583 12.0666 12.0694 12.9633 12.9827 13.0038 13.0387 k = 0.4458 0.3941 0.1041 ( 3284 PWs) bands (ev): -16.5476 -16.5476 -3.5228 -3.4892 -2.0563 -1.9628 -1.2968 -1.2900 0.6691 0.7664 3.6508 3.7043 3.8714 3.8954 5.7503 5.7907 5.8853 5.9435 6.2341 6.3329 6.8981 6.9131 7.4147 7.5242 7.8671 7.9206 8.3614 8.3947 10.4320 10.4481 11.3326 11.3467 12.0427 12.0637 12.0846 12.0932 12.9116 12.9438 13.0038 13.0095 k = 0.4390 0.4052 0.1171 ( 3284 PWs) bands (ev): -16.5470 -16.5469 -3.5231 -3.4857 -2.0596 -1.9545 -1.3077 -1.2983 0.6687 0.7760 3.6572 3.7156 3.8597 3.8839 5.7493 5.7902 5.8896 5.9500 6.2336 6.3424 6.8862 6.9010 7.3596 7.4744 7.8579 7.9129 8.3988 8.4264 10.5038 10.5272 11.2386 11.2584 12.0306 12.0563 12.1134 12.1232 12.8315 12.8564 12.9614 12.9743 k = 0.4322 0.4163 0.1302 ( 3284 PWs) bands (ev): -16.5463 -16.5462 -3.5232 -3.4823 -2.0625 -1.9460 -1.3195 -1.3068 0.6692 0.7860 3.6538 3.7106 3.8630 3.8808 5.7489 5.7895 5.8961 5.9573 6.2339 6.3521 6.8730 6.8870 7.3078 7.4272 7.8487 7.9054 8.4334 8.4559 10.5635 10.5977 11.1585 11.1871 12.0151 12.0461 12.1446 12.1558 12.7477 12.7639 12.8968 12.8997 k = 0.4254 0.4274 0.1432 ( 3286 PWs) bands (ev): -16.5455 -16.5455 -3.5233 -3.4790 -2.0650 -1.9373 -1.3319 -1.3156 0.6705 0.7961 3.6367 3.6871 3.8834 3.8895 5.7492 5.7891 5.9044 5.9657 6.2349 6.3619 6.8585 6.8710 7.2597 7.3828 7.8396 7.8981 8.4657 8.4837 10.5957 10.6425 11.1077 11.1469 11.9963 12.0329 12.1773 12.1902 12.6629 12.6702 12.8258 12.8280 k = 0.4186 0.4385 0.1562 ( 3282 PWs) bands (ev): -16.5447 -16.5447 -3.5231 -3.4758 -2.0672 -1.9284 -1.3447 -1.3243 0.6728 0.8066 3.6062 3.6504 3.9099 3.9153 5.7505 5.7895 5.9143 5.9751 6.2365 6.3720 6.8428 6.8531 7.2153 7.3414 7.8311 7.8912 8.4959 8.5101 10.5856 10.6401 11.1053 11.1504 11.9748 12.0170 12.2094 12.2244 12.5782 12.5800 12.7543 12.7592 k = 0.4118 0.4496 0.1692 ( 3282 PWs) bands (ev): -16.5439 -16.5438 -3.5230 -3.4728 -2.0689 -1.9195 -1.3578 -1.3329 0.6760 0.8173 3.5646 3.6053 3.9395 3.9540 5.7528 5.7910 5.9256 5.9855 6.2389 6.3822 6.8256 6.8334 7.1743 7.3033 7.8233 7.8849 8.5243 8.5352 10.5349 10.5895 11.1493 11.1930 11.9524 11.9996 12.2349 12.2520 12.4949 12.5051 12.6866 12.6924 k = 0.4051 0.4607 0.1822 ( 3290 PWs) bands (ev): -16.5430 -16.5430 -3.5227 -3.4701 -2.0702 -1.9105 -1.3709 -1.3412 0.6800 0.8284 3.5143 3.5538 3.9759 3.9972 5.7561 5.7939 5.9381 5.9969 6.2419 6.3925 6.8071 6.8121 7.1366 7.2683 7.8166 7.8794 8.5511 8.5593 10.4577 10.5098 11.2150 11.2559 11.9332 11.9833 12.2381 12.2523 12.4414 12.4542 12.6242 12.6293 k = 0.3983 0.4718 0.1952 ( 3278 PWs) bands (ev): -16.5421 -16.5420 -3.5224 -3.4675 -2.0710 -1.9016 -1.3839 -1.3491 0.6851 0.8398 3.4573 3.4974 4.0173 4.0439 5.7606 5.7982 5.9515 6.0094 6.2457 6.4031 6.7874 6.7898 7.1019 7.2367 7.8114 7.8749 8.5767 8.5828 10.3662 10.4162 11.2790 11.3198 11.9239 11.9732 12.1994 12.2005 12.4427 12.4468 12.5695 12.5714 k = 0.3915 0.4829 0.2082 ( 3286 PWs) bands (ev): -16.5412 -16.5411 -3.5221 -3.4653 -2.0713 -1.8928 -1.3965 -1.3565 0.6910 0.8515 3.3946 3.4365 4.0625 4.0932 5.7662 5.8039 5.9659 6.0226 6.2501 6.4138 6.7662 6.7665 7.0696 7.2082 7.8077 7.8715 8.6011 8.6057 10.2672 10.3159 11.3232 11.3682 11.9336 11.9751 12.1174 12.1301 12.4686 12.4776 12.5215 12.5292 k = 0.3847 0.4941 0.2213 ( 3291 PWs) bands (ev): -16.5402 -16.5402 -3.5217 -3.4634 -2.0711 -1.8842 -1.4085 -1.3634 0.6980 0.8637 3.3274 3.3719 4.1109 4.1448 5.7728 5.8107 5.9811 6.0367 6.2554 6.4246 6.7427 6.7439 7.0396 7.1829 7.8059 7.8695 8.6247 8.6283 10.1644 10.2124 11.3358 11.3888 11.9653 11.9837 12.0272 12.0600 12.4710 12.4782 12.5295 12.5368 k = 0.3779 0.5052 0.2343 ( 3287 PWs) bands (ev): -16.5393 -16.5392 -3.5214 -3.4619 -2.0702 -1.8760 -1.4198 -1.3695 0.7059 0.8763 3.2562 3.3040 4.1619 4.1984 5.7804 5.8186 5.9971 6.0515 6.2615 6.4357 6.7185 6.7205 7.0116 7.1606 7.8062 7.8691 8.6475 8.6508 10.0597 10.1075 11.3157 11.3778 11.9208 11.9328 12.0292 12.0592 12.4542 12.4603 12.5840 12.5844 k = 0.3712 0.5163 0.2473 ( 3291 PWs) bands (ev): -16.5383 -16.5383 -3.5210 -3.4608 -2.0688 -1.8683 -1.4301 -1.3750 0.7148 0.8894 3.1818 3.2333 4.2149 4.2536 5.7889 5.8273 6.0139 6.0669 6.2683 6.4468 6.6943 6.6961 6.9854 7.1412 7.8087 7.8704 8.6697 8.6733 9.9543 10.0021 11.2700 11.3398 11.8236 11.8447 12.0839 12.0933 12.4556 12.4732 12.6404 12.6442 k = 0.3644 0.5274 0.2603 ( 3279 PWs) bands (ev): -16.5374 -16.5373 -3.5207 -3.4600 -2.0667 -1.8612 -1.4392 -1.3798 0.7246 0.9030 3.1046 3.1602 4.2696 4.3101 5.7981 5.8365 6.0315 6.0828 6.2761 6.4583 6.6700 6.6710 6.9610 7.1247 7.8136 7.8736 8.6914 8.6958 9.8491 9.8970 11.2069 11.2825 11.7247 11.7512 12.1160 12.1207 12.4949 12.5205 12.7014 12.7073 k = 0.3576 0.5385 0.2733 ( 3281 PWs) bands (ev): -16.5365 -16.5364 -3.5203 -3.4596 -2.0640 -1.8548 -1.4470 -1.3838 0.7354 0.9171 3.0253 3.0852 4.3256 4.3677 5.8078 5.8459 6.0498 6.0991 6.2847 6.4698 6.6453 6.6457 6.9383 7.1108 7.8209 7.8787 8.7126 8.7184 9.7447 9.7926 11.1323 11.2119 11.6257 11.6563 12.1215 12.1323 12.5712 12.5975 12.7655 12.7732 k = 0.3508 0.5496 0.2863 ( 3281 PWs) bands (ev): -16.5356 -16.5355 -3.5199 -3.4596 -2.0606 -1.8492 -1.4533 -1.3870 0.7472 0.9317 2.9443 3.0088 4.3825 4.4260 5.8180 5.8553 6.0690 6.1156 6.2940 6.4814 6.6194 6.6216 6.9176 7.0994 7.8308 7.8860 8.7334 8.7412 9.6417 9.6895 11.0502 11.1326 11.5270 11.5611 12.1160 12.1278 12.6698 12.6914 12.8319 12.8414 k = 0.3440 0.5607 0.2994 ( 3285 PWs) bands (ev): -16.5347 -16.5346 -3.5195 -3.4600 -2.0565 -1.8445 -1.4581 -1.3895 0.7599 0.9469 2.8622 2.9313 4.4398 4.4847 5.8285 5.8647 6.0889 6.1323 6.3037 6.4929 6.5937 6.5978 6.8990 7.0902 7.8432 7.8954 8.7535 8.7641 9.5405 9.5881 10.9630 11.0472 11.4291 11.4661 12.1061 12.1169 12.7761 12.7902 12.9001 12.9115 k = 0.3373 0.5718 0.3124 ( 3277 PWs) bands (ev): -16.5338 -16.5337 -3.5190 -3.4607 -2.0518 -1.8408 -1.4612 -1.3913 0.7735 0.9626 2.7795 2.8532 4.4972 4.5433 5.8392 5.8739 6.1097 6.1489 6.3134 6.5031 6.5690 6.5757 6.8827 7.0833 7.8581 7.9071 8.7728 8.7867 9.4419 9.4893 10.8725 10.9579 11.3320 11.3716 12.0955 12.1046 12.8804 12.8859 12.9692 12.9829 k = 0.3305 0.5829 0.3254 ( 3281 PWs) bands (ev): -16.5330 -16.5329 -3.5184 -3.4617 -2.0464 -1.8382 -1.4627 -1.3923 0.7879 0.9786 2.6966 2.7751 4.5540 4.6016 5.8499 5.8828 6.1312 6.1655 6.3224 6.5074 6.5463 6.5600 6.8686 7.0782 7.8756 7.9210 8.7907 8.8087 9.3467 9.3937 10.7800 10.8658 11.2360 11.2778 12.0862 12.0936 12.9742 12.9769 13.0381 13.0547 k = 0.3237 0.5940 0.3384 ( 3281 PWs) bands (ev): -16.5322 -16.5322 -3.5178 -3.4629 -2.0403 -1.8365 -1.4626 -1.3928 0.8030 0.9950 2.6142 2.6973 4.6099 4.6591 5.8607 5.8915 6.1536 6.1818 6.3294 6.4971 6.5271 6.5597 6.8569 7.0749 7.8957 7.9372 8.8063 8.8290 9.2562 9.3027 10.6862 10.7722 11.1414 11.1851 12.0792 12.0850 13.0540 13.0632 13.1051 13.1255 k = 0.3169 0.6051 0.3514 ( 3277 PWs) bands (ev): -16.5315 -16.5315 -3.5170 -3.4643 -2.0336 -1.8357 -1.4609 -1.3926 0.8186 1.0115 2.5327 2.6205 4.6641 4.7153 5.8715 5.9001 6.1766 6.1975 6.3327 6.4758 6.5136 6.5716 6.8475 7.0732 7.9182 7.9557 8.8176 8.8453 9.1731 9.2185 10.5920 10.6778 11.0481 11.0935 12.0749 12.0795 13.1253 13.1388 13.1688 13.1935 k = 0.3101 0.6163 0.3644 ( 3269 PWs) bands (ev): -16.5309 -16.5308 -3.5160 -3.4659 -2.0262 -1.8358 -1.4579 -1.3918 0.8346 1.0278 2.4529 2.5452 4.7161 4.7696 5.8823 5.9084 6.2003 6.2125 6.3305 6.4510 6.5079 6.5890 6.8404 7.0730 7.9431 7.9764 8.8207 8.8524 9.1027 9.1451 10.4980 10.5833 10.9565 11.0034 12.0737 12.0772 13.1861 13.2033 13.2295 13.2582 k = 0.3034 0.6274 0.3774 ( 3261 PWs) bands (ev): -16.5303 -16.5302 -3.5149 -3.4675 -2.0183 -1.8367 -1.4538 -1.3906 0.8506 1.0436 2.3754 2.4719 4.7654 4.8215 5.8930 5.9165 6.2239 6.2260 6.3229 6.4260 6.5113 6.6097 6.8352 7.0739 7.9703 7.9993 8.8096 8.8401 9.0555 9.0889 10.4046 10.4891 10.8667 10.9148 12.0756 12.0783 13.2323 13.2543 13.2905 13.3207 k = 0.2966 0.6385 0.3905 ( 3271 PWs) bands (ev): -16.5298 -16.5297 -3.5135 -3.4692 -2.0098 -1.8381 -1.4486 -1.3890 0.8663 1.0584 2.3010 2.4013 4.8111 4.8703 5.9035 5.9241 6.2367 6.2455 6.3129 6.4026 6.5231 6.6332 6.8318 7.0758 7.9998 8.0244 8.7781 8.8012 9.0387 9.0560 10.3123 10.3958 10.7788 10.8280 12.0807 12.0829 13.2634 13.2907 13.3529 13.3828 k = 0.2966 0.6385 0.3905 ( 3271 PWs) bands (ev): -16.5298 -16.5297 -3.5135 -3.4692 -2.0098 -1.8381 -1.4486 -1.3890 0.8663 1.0584 2.3010 2.4013 4.8111 4.8703 5.9035 5.9241 6.2367 6.2455 6.3129 6.4026 6.5231 6.6332 6.8318 7.0758 7.9998 8.0244 8.7781 8.8012 9.0387 9.0560 10.3123 10.3958 10.7788 10.8280 12.0807 12.0829 13.2634 13.2907 13.3529 13.3828 k = 0.2791 0.6340 0.3957 ( 3268 PWs) bands (ev): -16.5296 -16.5295 -3.5128 -3.4698 -2.0060 -1.8389 -1.4459 -1.3881 0.8717 1.0626 2.2725 2.3738 4.8285 4.8887 5.9083 5.9273 6.2395 6.2517 6.3108 6.3944 6.5298 6.6437 6.8326 7.0779 8.0132 8.0361 8.7565 8.7755 9.0398 9.0489 10.2796 10.3619 10.7436 10.7930 12.0828 12.0851 13.2495 13.2783 13.3628 13.3914 k = 0.2617 0.6295 0.4010 ( 3263 PWs) bands (ev): -16.5294 -16.5293 -3.5119 -3.4705 -2.0014 -1.8399 -1.4424 -1.3868 0.8755 1.0637 2.2459 2.3472 4.8452 4.9056 5.9138 5.9310 6.2410 6.2548 6.3116 6.3869 6.5373 6.6551 6.8368 7.0826 8.0287 8.0502 8.7238 8.7386 9.0463 9.0463 10.2555 10.3351 10.7085 10.7578 12.0843 12.0871 13.2026 13.2317 13.3432 13.3697 k = 0.2442 0.6250 0.4062 ( 3265 PWs) bands (ev): -16.5293 -16.5292 -3.5109 -3.4712 -1.9962 -1.8412 -1.4381 -1.3851 0.8777 1.0619 2.2215 2.3217 4.8610 4.9207 5.9199 5.9348 6.2413 6.2547 6.3152 6.3802 6.5458 6.6674 6.8446 7.0897 8.0460 8.0662 8.6791 8.6912 9.0498 9.0582 10.2395 10.3151 10.6738 10.7226 12.0856 12.0893 13.1423 13.1709 13.3003 13.3244 k = 0.2268 0.6205 0.4115 ( 3269 PWs) bands (ev): -16.5291 -16.5291 -3.5098 -3.4720 -1.9905 -1.8429 -1.4332 -1.3831 0.8787 1.0572 2.1995 2.2974 4.8758 4.9341 5.9262 5.9387 6.2409 6.2527 6.3205 6.3739 6.5556 6.6804 6.8562 7.0994 8.0647 8.0839 8.6233 8.6347 9.0595 9.0746 10.2304 10.3013 10.6399 10.6880 12.0871 12.0920 13.0784 13.1060 13.2419 13.2633 k = 0.2093 0.6160 0.4168 ( 3269 PWs) bands (ev): -16.5290 -16.5289 -3.5085 -3.4729 -1.9843 -1.8449 -1.4276 -1.3809 0.8785 1.0498 2.1801 2.2747 4.8893 4.9456 5.9325 5.9424 6.2400 6.2495 6.3262 6.3679 6.5670 6.6938 6.8721 7.1119 8.0845 8.1029 8.5582 8.5710 9.0746 9.0944 10.2272 10.2926 10.6071 10.6541 12.0891 12.0955 13.0151 13.0416 13.1747 13.1932 k = 0.1919 0.6115 0.4220 ( 3269 PWs) bands (ev): -16.5289 -16.5288 -3.5071 -3.4738 -1.9778 -1.8473 -1.4215 -1.3784 0.8773 1.0399 2.1634 2.2536 4.9017 4.9552 5.9385 5.9460 6.2389 6.2461 6.3313 6.3621 6.5800 6.7071 6.8929 7.1273 8.1049 8.1227 8.4861 8.5018 9.0938 9.1168 10.2285 10.2881 10.5758 10.6212 12.0918 12.0999 12.9544 12.9796 13.1038 13.1192 k = 0.1745 0.6071 0.4273 ( 3271 PWs) bands (ev): -16.5288 -16.5287 -3.5057 -3.4748 -1.9709 -1.8501 -1.4151 -1.3757 0.8756 1.0280 2.1494 2.2342 4.9129 4.9631 5.9440 5.9492 6.2376 6.2427 6.3354 6.3566 6.5947 6.7195 6.9190 7.1457 8.1251 8.1427 8.4088 8.4290 9.1161 9.1409 10.2330 10.2865 10.5461 10.5898 12.0953 12.1051 12.8974 12.9211 13.0328 13.0449 k = 0.1570 0.6026 0.4325 ( 3267 PWs) bands (ev): -16.5287 -16.5286 -3.5041 -3.4759 -1.9637 -1.8533 -1.4085 -1.3731 0.8734 1.0143 2.1380 2.2165 4.9229 4.9692 5.9489 5.9521 6.2364 6.2395 6.3382 6.3512 6.6110 6.7305 6.9509 7.1674 8.1442 8.1622 8.3287 8.3547 9.1404 9.1658 10.2397 10.2869 10.5185 10.5601 12.0995 12.1111 12.8447 12.8668 12.9642 12.9729 k = 0.1396 0.5981 0.4378 ( 3269 PWs) bands (ev): -16.5286 -16.5286 -3.5026 -3.4771 -1.9564 -1.8569 -1.4018 -1.3704 0.8713 0.9994 2.1291 2.2004 4.9318 4.9739 5.9531 5.9547 6.2353 6.2367 6.3397 6.3462 6.6282 6.7397 6.9886 7.1925 8.1588 8.1784 8.2493 8.2827 9.1657 9.1908 10.2474 10.2884 10.4933 10.5323 12.1045 12.1177 12.7968 12.8170 12.8998 12.9050 k = 0.1221 0.5936 0.4430 ( 3274 PWs) bands (ev): -16.5285 -16.5285 -3.5009 -3.4784 -1.9489 -1.8609 -1.3952 -1.3679 0.8694 0.9838 2.1225 2.1860 4.9397 4.9772 5.9565 5.9569 6.2342 6.2343 6.3399 6.3415 6.6460 6.7470 7.0318 7.2210 8.1513 8.1523 8.2115 8.2304 9.1911 9.2150 10.2554 10.2902 10.4708 10.5069 12.1100 12.1246 12.7537 12.7720 12.8409 12.8428 k = 0.1047 0.5891 0.4483 ( 3269 PWs) bands (ev): -16.5285 -16.5284 -3.4993 -3.4797 -1.9414 -1.8652 -1.3889 -1.3657 0.8682 0.9678 2.1179 2.1731 4.9466 4.9792 5.9588 5.9593 6.2324 6.2334 6.3374 6.3391 6.6637 6.7523 7.0800 7.2529 8.0732 8.0985 8.2239 8.2248 9.2158 9.2378 10.2631 10.2917 10.4513 10.4840 12.1159 12.1314 12.7158 12.7318 12.7877 12.7886 k = 0.0872 0.5846 0.4536 ( 3271 PWs) bands (ev): -16.5284 -16.5284 -3.4976 -3.4812 -1.9340 -1.8700 -1.3830 -1.3638 0.8679 0.9521 2.1152 2.1617 4.9527 4.9802 5.9604 5.9614 6.2310 6.2326 6.3339 6.3376 6.6808 6.7555 7.1323 7.2874 7.9933 8.0281 8.2357 8.2385 9.2389 9.2583 10.2698 10.2927 10.4352 10.4640 12.1221 12.1376 12.6830 12.6963 12.7409 12.7438 k = 0.0698 0.5801 0.4588 ( 3275 PWs) bands (ev): -16.5284 -16.5284 -3.4959 -3.4826 -1.9266 -1.8751 -1.3777 -1.3624 0.8689 0.9369 2.1142 2.1517 4.9581 4.9802 5.9617 5.9630 6.2300 6.2318 6.3311 6.3356 6.6967 6.7569 7.1876 7.3233 7.9171 7.9573 8.2479 8.2513 9.2595 9.2758 10.2755 10.2929 10.4227 10.4469 12.1282 12.1428 12.6553 12.6654 12.7035 12.7070 k = 0.0523 0.5756 0.4641 ( 3277 PWs) bands (ev): -16.5284 -16.5283 -3.4942 -3.4842 -1.9193 -1.8805 -1.3730 -1.3616 0.8713 0.9227 2.1146 2.1429 4.9628 4.9795 5.9628 5.9640 6.2294 6.2312 6.3292 6.3335 6.7110 6.7563 7.2444 7.3577 7.8480 7.8903 8.2587 8.2617 9.2770 9.2897 10.2799 10.2923 10.4139 10.4329 12.1341 12.1466 12.6330 12.6395 12.6756 12.6786 k = 0.0349 0.5712 0.4693 ( 3279 PWs) bands (ev): -16.5283 -16.5283 -3.4925 -3.4858 -1.9122 -1.8863 -1.3691 -1.3615 0.8754 0.9099 2.1164 2.1354 4.9669 4.9781 5.9637 5.9646 6.2292 6.2306 6.3281 6.3314 6.7235 6.7537 7.2998 7.3854 7.7922 7.8305 8.2670 8.2691 9.2907 9.2994 10.2832 10.2912 10.4088 10.4219 12.1394 12.1486 12.6164 12.6200 12.6567 12.6586 k = 0.0174 0.5667 0.4746 ( 3276 PWs) bands (ev): -16.5283 -16.5283 -3.4908 -3.4874 -1.9053 -1.8923 -1.3659 -1.3622 0.8813 0.8986 2.1195 2.1290 4.9704 4.9760 5.9643 5.9648 6.2293 6.2300 6.3279 6.3297 6.7341 6.7492 7.3493 7.3973 7.7586 7.7830 8.2724 8.2735 9.3001 9.3045 10.2858 10.2896 10.4073 10.4140 12.1439 12.1488 12.6062 12.6077 12.6458 12.6467 k = 0.0000 0.5622 0.4799 ( 3270 PWs) bands (ev): -16.5283 -16.5283 -3.4891 -3.4891 -1.8987 -1.8987 -1.3636 -1.3636 0.8890 0.8890 2.1236 2.1236 4.9735 4.9735 5.9647 5.9647 6.2296 6.2296 6.3284 6.3284 6.7427 6.7427 7.3849 7.3849 7.7560 7.7560 8.2746 8.2746 9.3047 9.3047 10.2879 10.2879 10.4091 10.4091 12.1471 12.1471 12.6031 12.6031 12.6425 12.6425 k = 0.0000 0.5622 0.4799 ( 3270 PWs) bands (ev): -16.5283 -16.5283 -3.4891 -3.4891 -1.8987 -1.8987 -1.3636 -1.3636 0.8890 0.8890 2.1236 2.1236 4.9735 4.9735 5.9647 5.9647 6.2296 6.2296 6.3284 6.3284 6.7427 6.7427 7.3849 7.3849 7.7560 7.7560 8.2746 8.2746 9.3047 9.3047 10.2879 10.2879 10.4091 10.4091 12.1471 12.1471 12.6031 12.6031 12.6425 12.6425 k = 0.0069 0.5508 0.4932 ( 3266 PWs) bands (ev): -16.5283 -16.5283 -3.4899 -3.4882 -1.8993 -1.8974 -1.3674 -1.3613 0.8875 0.8928 2.1200 2.1284 4.9673 4.9719 5.9465 5.9795 6.2225 6.2342 6.3103 6.3494 6.7305 6.7571 7.3818 7.3879 7.7488 7.7577 8.2697 8.2785 9.3092 9.3139 10.2383 10.2944 10.3965 10.4504 12.1401 12.1516 12.6035 12.6192 12.6380 12.6645 k = 0.0139 0.5394 0.5065 ( 3264 PWs) bands (ev): -16.5282 -16.5281 -3.4907 -3.4872 -1.8991 -1.8955 -1.3726 -1.3604 0.8883 0.8989 2.1174 2.1341 4.9532 4.9622 5.9258 5.9897 6.2127 6.2370 6.2967 6.3711 6.7210 6.7733 7.3787 7.3909 7.7369 7.7539 8.2642 8.2811 9.3266 9.3364 10.1763 10.2461 10.4250 10.4906 12.1325 12.1537 12.6192 12.6442 12.6579 12.7031 k = 0.0208 0.5280 0.5198 ( 3274 PWs) bands (ev): -16.5279 -16.5279 -3.4915 -3.4862 -1.8982 -1.8928 -1.3792 -1.3610 0.8914 0.9072 2.1159 2.1409 4.9313 4.9443 5.9039 5.9946 6.2010 6.2382 6.2884 6.3920 6.7145 6.7908 7.3757 7.3936 7.7211 7.7446 8.2584 8.2821 9.3549 9.3705 10.1098 10.1807 10.4578 10.5235 12.1274 12.1557 12.6484 12.6709 12.7068 12.7563 k = 0.0278 0.5167 0.5332 ( 3276 PWs) bands (ev): -16.5277 -16.5277 -3.4922 -3.4852 -1.8966 -1.8894 -1.3870 -1.3631 0.8968 0.9176 2.1156 2.1486 4.9014 4.9179 5.8819 5.9939 6.1892 6.2384 6.2845 6.4111 6.7115 6.8091 7.3728 7.3961 7.7026 7.7306 8.2523 8.2815 9.3903 9.4134 10.0425 10.1106 10.4856 10.5484 12.1275 12.1602 12.6903 12.7098 12.7704 12.8213 k = 0.0347 0.5053 0.5465 ( 3270 PWs) bands (ev): -16.5273 -16.5273 -3.4928 -3.4841 -1.8943 -1.8854 -1.3961 -1.3665 0.9045 0.9302 2.1164 2.1572 4.8636 4.8828 5.8609 5.9882 6.1785 6.2378 6.2839 6.4279 6.7121 6.8281 7.3699 7.3984 7.6823 7.7127 8.2460 8.2793 9.4271 9.4606 9.9785 10.0404 10.5082 10.5669 12.1342 12.1692 12.7443 12.7612 12.8446 12.8955 k = 0.0417 0.4939 0.5598 ( 3272 PWs) bands (ev): -16.5269 -16.5269 -3.4934 -3.4831 -1.8914 -1.8807 -1.4063 -1.3712 0.9146 0.9449 2.1184 2.1666 4.8179 4.8389 5.8415 5.9789 6.1692 6.2367 6.2855 6.4420 6.7162 6.8472 7.3671 7.4003 7.6611 7.6919 8.2395 8.2758 9.4572 9.5054 9.9223 9.9747 10.5286 10.5824 12.1480 12.1836 12.8099 12.8242 12.9272 12.9767 k = 0.0486 0.4825 0.5732 ( 3268 PWs) bands (ev): -16.5264 -16.5264 -3.4940 -3.4821 -1.8878 -1.8754 -1.4175 -1.3772 0.9269 0.9616 2.1216 2.1769 4.7644 4.7866 5.8244 5.9677 6.1604 6.2353 6.2888 6.4538 6.7236 6.8664 7.3643 7.4018 7.6397 7.6692 8.2330 8.2715 9.4702 9.5381 9.8785 9.9201 10.5519 10.6001 12.1684 12.2035 12.8865 12.8975 13.0165 13.0631 k = 0.0556 0.4712 0.5865 ( 3274 PWs) bands (ev): -16.5258 -16.5258 -3.4945 -3.4811 -1.8836 -1.8695 -1.4295 -1.3844 0.9415 0.9803 2.1260 2.1880 4.7036 4.7262 5.8097 5.9559 6.1513 6.2339 6.2931 6.4635 6.7337 6.8855 7.3614 7.4029 7.6186 7.6453 8.2265 8.2668 9.4583 9.5465 9.8482 9.8842 10.5844 10.6265 12.1948 12.2286 12.9729 12.9793 13.1117 13.1535 k = 0.0625 0.4598 0.5998 ( 3272 PWs) bands (ev): -16.5252 -16.5252 -3.4949 -3.4802 -1.8787 -1.8630 -1.4422 -1.3926 0.9584 1.0009 2.1316 2.1999 4.6360 4.6583 5.7974 5.9444 6.1413 6.2326 6.2984 6.4716 6.7461 6.9042 7.3584 7.4038 7.5981 7.6212 8.2203 8.2623 9.4224 9.5240 9.8283 9.8651 10.6327 10.6681 12.2262 12.2582 13.0670 13.0678 13.2125 13.2473 k = 0.0694 0.4484 0.6131 ( 3272 PWs) bands (ev): -16.5245 -16.5245 -3.4954 -3.4793 -1.8733 -1.8560 -1.4556 -1.4017 0.9774 1.0234 2.1384 2.2124 4.5623 4.5839 5.7870 5.9337 6.1300 6.2317 6.3043 6.4785 6.7603 6.9225 7.3552 7.4045 7.5783 7.5976 8.2147 8.2585 9.3695 9.4767 9.8106 9.8501 10.7011 10.7300 12.2618 12.2917 13.1586 13.1683 13.3185 13.3448 k = 0.0764 0.4370 0.6265 ( 3272 PWs) bands (ev): -16.5237 -16.5237 -3.4958 -3.4786 -1.8674 -1.8486 -1.4693 -1.4117 0.9986 1.0476 2.1464 2.2256 4.4833 4.5037 5.7778 5.9236 6.1175 6.2315 6.3107 6.4847 6.7758 6.9404 7.3518 7.4050 7.5590 7.5754 8.2099 8.2557 9.3071 9.4152 9.7863 9.8290 10.7906 10.8139 12.3008 12.3286 13.2506 13.2723 13.4288 13.4481 k = 0.0833 0.4256 0.6398 ( 3270 PWs) bands (ev): -16.5230 -16.5230 -3.4963 -3.4779 -1.8611 -1.8408 -1.4834 -1.4223 1.0219 1.0737 2.1556 2.2394 4.3998 4.4187 5.7692 5.9135 6.1041 6.2322 6.3175 6.4904 6.7922 6.9576 7.3480 7.4057 7.5399 7.5556 8.2062 8.2544 9.2397 9.3470 9.7515 9.7978 10.8995 10.9184 12.3424 12.3683 13.3405 13.3754 13.5399 13.5613 k = 0.0903 0.4143 0.6531 ( 3266 PWs) bands (ev): -16.5221 -16.5221 -3.4967 -3.4774 -1.8543 -1.8326 -1.4976 -1.4335 1.0473 1.1014 2.1659 2.2538 4.3126 4.3298 5.7600 5.9026 6.0907 6.2342 6.3246 6.4958 6.8090 6.9742 7.3440 7.4065 7.5208 7.5387 8.2037 8.2547 9.1704 9.2761 9.7065 9.7566 11.0244 11.0401 12.3861 12.4103 13.4264 13.4734 13.6527 13.6842 k = 0.0972 0.4029 0.6665 ( 3260 PWs) bands (ev): -16.5213 -16.5213 -3.4972 -3.4770 -1.8471 -1.8241 -1.5117 -1.4452 1.0747 1.1307 2.1774 2.2687 4.2223 4.2379 5.7493 5.8895 6.0787 6.2378 6.3320 6.5012 6.8261 6.9901 7.3399 7.4077 7.5024 7.5243 8.2026 8.2569 9.1006 9.2045 9.6534 9.7071 11.1621 11.1755 12.4309 12.4538 13.5058 13.5623 13.7687 13.8113 k = 0.1042 0.3915 0.6798 ( 3264 PWs) bands (ev): -16.5204 -16.5204 -3.4976 -3.4767 -1.8396 -1.8155 -1.5257 -1.4571 1.1042 1.1616 2.1899 2.2840 4.1298 4.1436 5.7362 5.8729 6.0694 6.2434 6.3395 6.5065 6.8432 7.0051 7.3360 7.4092 7.4853 7.5121 8.2030 8.2609 9.0315 9.1335 9.5941 9.6512 11.3097 11.3214 12.4762 12.4982 13.5760 13.6383 13.8810 13.9332 k = 0.1111 0.3801 0.6931 ( 3266 PWs) bands (ev): -16.5195 -16.5194 -3.4981 -3.4767 -1.8319 -1.8067 -1.5394 -1.4692 1.1355 1.1941 2.2034 2.2998 4.0356 4.0476 5.7201 5.8515 6.0643 6.2509 6.3473 6.5118 6.8600 7.0193 7.3324 7.4112 7.4698 7.5016 8.2050 8.2670 8.9636 9.0638 9.5305 9.5905 11.4644 11.4750 12.5211 12.5427 13.6326 13.6960 13.9630 14.0120 k = 0.1181 0.3688 0.7064 ( 3264 PWs) bands (ev): -16.5185 -16.5185 -3.4986 -3.4768 -1.8240 -1.7979 -1.5527 -1.4813 1.1688 1.2281 2.2179 2.3159 3.9403 3.9507 5.7005 5.8249 6.0641 6.2605 6.3553 6.5172 6.8765 7.0325 7.3296 7.4137 7.4560 7.4930 8.2085 8.2749 8.8974 8.9959 9.4640 9.5267 11.6239 11.6336 12.5645 12.5863 13.6704 13.7280 13.9950 14.0338 k = 0.1250 0.3574 0.7198 ( 3276 PWs) bands (ev): -16.5176 -16.5176 -3.4991 -3.4771 -1.8160 -1.7891 -1.5653 -1.4934 1.2039 1.2635 2.2333 2.3322 3.8443 3.8533 5.6772 5.7933 6.0688 6.2721 6.3637 6.5226 6.8924 7.0446 7.3276 7.4166 7.4439 7.4858 8.2134 8.2846 8.8334 8.9301 9.3957 9.4606 11.7855 11.7945 12.6061 12.6283 13.6881 13.7334 14.0216 14.0602 k = 0.1319 0.3460 0.7331 ( 3282 PWs) bands (ev): -16.5166 -16.5166 -3.4996 -3.4775 -1.8080 -1.7805 -1.5772 -1.5053 1.2408 1.3003 2.2495 2.3487 3.7481 3.7560 5.6505 5.7573 6.0779 6.2852 6.3725 6.5281 6.9077 7.0554 7.3268 7.4198 7.4335 7.4802 8.2197 8.2959 8.7719 8.8669 9.3264 9.3932 11.9457 11.9542 12.6460 12.6689 13.6929 13.7250 14.0617 14.1022 k = 0.1389 0.3346 0.7464 ( 3280 PWs) bands (ev): -16.5157 -16.5157 -3.5002 -3.4782 -1.8000 -1.7723 -1.5882 -1.5168 1.2794 1.3385 2.2664 2.3654 3.6520 3.6593 5.6208 5.7179 6.0907 6.2995 6.3819 6.5336 6.9224 7.0649 7.3273 7.4217 7.4262 7.4760 8.2273 8.3087 8.7131 8.8065 9.2569 9.3253 12.0988 12.1072 12.6874 12.7102 13.6956 13.7178 14.1109 14.1529 k = 0.1458 0.3233 0.7598 ( 3278 PWs) bands (ev): -16.5148 -16.5148 -3.5007 -3.4790 -1.7923 -1.7645 -1.5981 -1.5280 1.3198 1.3781 2.2838 2.3820 3.5562 3.5638 5.5886 5.6760 6.1067 6.3143 6.3924 6.5390 6.9365 7.0729 7.3288 7.4153 7.4289 7.4731 8.2359 8.3226 8.6575 8.7493 9.1878 9.2574 12.2348 12.2442 12.7380 12.7590 13.7039 13.7212 14.1639 14.2065 k = 0.1528 0.3119 0.7731 ( 3276 PWs) bands (ev): -16.5139 -16.5139 -3.5012 -3.4800 -1.7847 -1.7574 -1.6069 -1.5386 1.3618 1.4189 2.3017 2.3984 3.4610 3.4696 5.5544 5.6325 6.1251 6.3289 6.4042 6.5444 6.9500 7.0794 7.3314 7.4082 7.4334 7.4713 8.2454 8.3374 8.6053 8.6956 9.1195 9.1899 12.3384 12.3509 12.8116 12.8285 13.7221 13.7395 14.2173 14.2597 k = 0.1597 0.3005 0.7864 ( 3282 PWs) bands (ev): -16.5130 -16.5130 -3.5017 -3.4812 -1.7775 -1.7510 -1.6143 -1.5487 1.4053 1.4609 2.3199 2.4147 3.3669 3.3771 5.5190 5.5881 6.1455 6.3424 6.4178 6.5497 6.9627 7.0845 7.3347 7.4019 7.4385 7.4703 8.2555 8.3527 8.5569 8.6459 9.0523 9.1234 12.3985 12.4150 12.9187 12.9309 13.7524 13.7726 14.2692 14.3109 k = 0.1667 0.2891 0.7998 ( 3280 PWs) bands (ev): -16.5122 -16.5122 -3.5022 -3.4824 -1.7708 -1.7456 -1.6203 -1.5581 1.4504 1.5041 2.3381 2.4305 3.2743 3.2865 5.4830 5.5436 6.1674 6.3544 6.4333 6.5548 6.9749 7.0881 7.3385 7.3962 7.4438 7.4700 8.2660 8.3684 8.5127 8.6006 8.9867 9.0580 12.4207 12.4396 13.0547 13.0638 13.7950 13.8185 14.3184 14.3592 k = 0.1736 0.2777 0.8131 ( 3280 PWs) bands (ev): -16.5114 -16.5114 -3.5026 -3.4838 -1.7645 -1.7413 -1.6247 -1.5667 1.4969 1.5483 2.3563 2.4458 3.1834 3.1980 5.4470 5.4996 6.1904 6.3646 6.4506 6.5599 6.9865 7.0905 7.3424 7.3910 7.4491 7.4700 8.2765 8.3838 8.4732 8.5602 8.9231 8.9943 12.4185 12.4376 13.2072 13.2148 13.8483 13.8750 14.3642 14.4041 k = 0.1806 0.2664 0.8264 ( 3280 PWs) bands (ev): -16.5107 -16.5107 -3.5029 -3.4853 -1.7589 -1.7380 -1.6276 -1.5745 1.5446 1.5934 2.3741 2.4604 3.0947 3.1119 5.4117 5.4570 6.2141 6.3730 6.4690 6.5647 6.9974 7.0917 7.3464 7.3864 7.4543 7.4701 8.2867 8.3983 8.4391 8.5252 8.8616 8.9324 12.4025 12.4204 13.3664 13.3736 13.9100 13.9396 14.4060 14.4452 k = 0.1875 0.2550 0.8397 ( 3282 PWs) bands (ev): -16.5100 -16.5100 -3.5032 -3.4869 -1.7539 -1.7359 -1.6291 -1.5815 1.5935 1.6394 2.3913 2.4741 3.0084 3.0285 5.3778 5.4162 6.2380 6.3800 6.4879 6.5693 7.0075 7.0920 7.3501 7.3822 7.4589 7.4702 8.2963 8.4026 8.4196 8.4963 8.8026 8.8727 12.3792 12.3951 13.5262 13.5335 13.9773 14.0097 14.4436 14.4823 k = 0.1944 0.2436 0.8531 ( 3276 PWs) bands (ev): -16.5093 -16.5093 -3.5034 -3.4885 -1.7496 -1.7347 -1.6292 -1.5876 1.6432 1.6858 2.4077 2.4867 2.9251 2.9483 5.3457 5.3779 6.2618 6.3857 6.5065 6.5736 7.0171 7.0915 7.3536 7.3785 7.4628 7.4700 8.3051 8.3824 8.4283 8.4746 8.7464 8.8154 12.3525 12.3661 13.6824 13.6904 14.0478 14.0831 14.4768 14.5153 k = 0.2014 0.2322 0.8664 ( 3280 PWs) bands (ev): -16.5088 -16.5088 -3.5034 -3.4901 -1.7460 -1.7343 -1.6284 -1.5929 1.6934 1.7323 2.4229 2.4979 2.8451 2.8717 5.3161 5.3426 6.2849 6.3904 6.5243 6.5777 7.0258 7.0903 7.3566 7.3752 7.4655 7.4696 8.3125 8.3650 8.4353 8.4630 8.6933 8.7608 12.3252 12.3364 13.8314 13.8409 14.1189 14.1571 14.5055 14.5439 k = 0.2083 0.2209 0.8797 ( 3278 PWs) bands (ev): -16.5082 -16.5082 -3.5034 -3.4917 -1.7431 -1.7344 -1.6269 -1.5974 1.7437 1.7785 2.4366 2.5076 2.7694 2.7996 5.2894 5.3109 6.3070 6.3941 6.5407 6.5815 7.0338 7.0886 7.3593 7.3724 7.4671 7.4689 8.3183 8.3541 8.4336 8.4650 8.6437 8.7092 12.2989 12.3078 13.9699 13.9822 14.1877 14.2293 14.5299 14.5679 k = 0.2153 0.2095 0.8931 ( 3274 PWs) bands (ev): -16.5078 -16.5078 -3.5032 -3.4933 -1.7408 -1.7348 -1.6249 -1.6012 1.7931 1.8233 2.4484 2.5152 2.6992 2.7329 5.2662 5.2830 6.3274 6.3968 6.5551 6.5850 7.0411 7.0865 7.3614 7.3701 7.4674 7.4682 8.3222 8.3506 8.4298 8.4728 8.5982 8.6607 12.2749 12.2817 14.0946 14.1115 14.2516 14.2971 14.5501 14.5869 k = 0.2222 0.1981 0.9064 ( 3278 PWs) bands (ev): -16.5075 -16.5075 -3.5028 -3.4948 -1.7391 -1.7353 -1.6227 -1.6044 1.8405 1.8656 2.4578 2.5195 2.6368 2.6732 5.2468 5.2595 6.3457 6.3985 6.5672 6.5879 7.0477 7.0839 7.3631 7.3684 7.4666 7.4676 8.3255 8.3533 8.4286 8.4808 8.5573 8.6159 12.2543 12.2592 14.2024 14.2264 14.3079 14.3579 14.5662 14.6002 k = 0.2292 0.1867 0.9197 ( 3280 PWs) bands (ev): -16.5072 -16.5072 -3.5023 -3.4963 -1.7380 -1.7358 -1.6205 -1.6071 1.8838 1.9034 2.4643 2.5170 2.5879 2.6228 5.2315 5.2406 6.3615 6.3991 6.5769 6.5903 7.0537 7.0809 7.3643 7.3672 7.4657 7.4666 8.3305 8.3588 8.4307 8.4873 8.5222 8.5752 12.2377 12.2410 14.2903 14.3242 14.3542 14.4089 14.5784 14.6069 k = 0.2361 0.1753 0.9330 ( 3278 PWs) bands (ev): -16.5070 -16.5070 -3.5017 -3.4976 -1.7372 -1.7363 -1.6182 -1.6095 1.9204 1.9337 2.4671 2.5006 2.5625 2.5848 5.2207 5.2266 6.3744 6.3984 6.5840 6.5918 7.0593 7.0775 7.3651 7.3665 7.4649 7.4655 8.3383 8.3635 8.4367 8.4895 8.4970 8.5394 12.2256 12.2276 14.3558 14.3871 14.4038 14.4474 14.5868 14.6063 k = 0.2431 0.1640 0.9464 ( 3280 PWs) bands (ev): -16.5068 -16.5068 -3.5009 -3.4988 -1.7368 -1.7366 -1.6160 -1.6117 1.9462 1.9530 2.4671 2.4792 2.5557 2.5619 5.2147 5.2176 6.3843 6.3959 6.5887 6.5923 7.0644 7.0735 7.3656 7.3661 7.4644 7.4646 8.3482 8.3637 8.4475 8.4737 8.4964 8.5109 12.2183 12.2192 14.3967 14.4079 14.4583 14.4714 14.5917 14.5996 k = 0.2500 0.1526 0.9597 ( 3284 PWs) bands (ev): -16.5068 -16.5068 -3.4999 -3.4999 -1.7367 -1.7367 -1.6139 -1.6139 1.9577 1.9577 2.4684 2.4684 2.5545 2.5545 5.2136 5.2136 6.3914 6.3914 6.5914 6.5914 7.0692 7.0692 7.3658 7.3658 7.4642 7.4642 8.3578 8.3578 8.4608 8.4608 8.4976 8.4976 12.2161 12.2161 14.4127 14.4127 14.4795 14.4795 14.5940 14.5940 k = 0.2500 0.1526 0.9597 ( 3284 PWs) bands (ev): -16.5068 -16.5068 -3.4999 -3.4999 -1.7367 -1.7367 -1.6139 -1.6139 1.9577 1.9577 2.4684 2.4684 2.5545 2.5545 5.2136 5.2136 6.3914 6.3914 6.5914 6.5914 7.0692 7.0692 7.3658 7.3658 7.4642 7.4642 8.3578 8.3578 8.4608 8.4608 8.4976 8.4976 12.2161 12.2161 14.4127 14.4127 14.4795 14.4795 14.5940 14.5940 k = 0.2632 0.1606 0.9503 ( 3282 PWs) bands (ev): -16.5068 -16.5068 -3.5004 -3.4994 -1.7367 -1.7367 -1.6150 -1.6126 1.9539 1.9568 2.4629 2.4682 2.5595 2.5601 5.2156 5.2168 6.3869 6.3931 6.5900 6.5921 7.0662 7.0705 7.3652 7.3658 7.4639 7.4650 8.3504 8.3577 8.4513 8.4587 8.5056 8.5080 12.2215 12.2218 14.4080 14.4121 14.4784 14.4788 14.5932 14.5951 k = 0.2763 0.1687 0.9409 ( 3287 PWs) bands (ev): -16.5068 -16.5068 -3.5009 -3.4988 -1.7370 -1.7367 -1.6161 -1.6111 1.9460 1.9507 2.4551 2.4657 2.5714 2.5734 5.2227 5.2249 6.3794 6.3925 6.5877 6.5924 7.0618 7.0698 7.3636 7.3653 7.4628 7.4673 8.3383 8.3500 8.4382 8.4463 8.5237 8.5332 12.2379 12.2383 14.3983 14.4052 14.4772 14.4783 14.5914 14.5944 k = 0.2895 0.1767 0.9315 ( 3294 PWs) bands (ev): -16.5069 -16.5069 -3.5014 -3.4981 -1.7374 -1.7367 -1.6175 -1.6093 1.9344 1.9395 2.4490 2.4637 2.5871 2.5903 5.2351 5.2380 6.3690 6.3895 6.5842 6.5923 7.0560 7.0672 7.3608 7.3645 7.4615 7.4713 8.3238 8.3375 8.4232 8.4306 8.5474 8.5634 12.2647 12.2648 14.3844 14.3928 14.4774 14.4793 14.5865 14.5899 k = 0.3026 0.1847 0.9221 ( 3288 PWs) bands (ev): -16.5070 -16.5070 -3.5019 -3.4974 -1.7380 -1.7366 -1.6190 -1.6072 1.9195 1.9235 2.4462 2.4636 2.6048 2.6091 5.2525 5.2557 6.3559 6.3843 6.5798 6.5917 7.0490 7.0626 7.3571 7.3632 7.4604 7.4770 8.3087 8.3228 8.4064 8.4132 8.5743 8.5958 12.3006 12.3010 14.3670 14.3759 14.4793 14.4825 14.5773 14.5804 k = 0.3158 0.1928 0.9127 ( 3284 PWs) bands (ev): -16.5071 -16.5070 -3.5025 -3.4967 -1.7386 -1.7365 -1.6207 -1.6050 1.9017 1.9033 2.4471 2.4660 2.6236 2.6287 5.2748 5.2781 6.3403 6.3768 6.5743 6.5907 7.0409 7.0561 7.3522 7.3610 7.4597 7.4845 8.2939 8.3076 8.3879 8.3944 8.6028 8.6293 12.3446 12.3456 14.3463 14.3553 14.4823 14.4880 14.5636 14.5656 k = 0.3289 0.2008 0.9032 ( 3283 PWs) bands (ev): -16.5072 -16.5072 -3.5030 -3.4959 -1.7393 -1.7362 -1.6228 -1.6028 1.8796 1.8818 2.4517 2.4709 2.6428 2.6487 5.3016 5.3047 6.3225 6.3669 6.5678 6.5892 7.0318 7.0478 7.3463 7.3578 7.4599 7.4937 8.2797 8.2928 8.3682 8.3749 8.6319 8.6630 12.3955 12.3973 14.3221 14.3310 14.4853 14.4956 14.5466 14.5473 k = 0.3421 0.2088 0.8938 ( 3283 PWs) bands (ev): -16.5073 -16.5073 -3.5035 -3.4951 -1.7400 -1.7358 -1.6252 -1.6005 1.8533 1.8601 2.4594 2.4782 2.6621 2.6687 5.3327 5.3355 6.3025 6.3545 6.5605 6.5870 7.0220 7.0379 7.3394 7.3535 7.4615 7.5046 8.2661 8.2784 8.3483 8.3555 8.6611 8.6967 12.4517 12.4545 14.2939 14.3026 14.4831 14.5000 14.5300 14.5344 k = 0.3553 0.2168 0.8844 ( 3276 PWs) bands (ev): -16.5074 -16.5074 -3.5040 -3.4942 -1.7406 -1.7353 -1.6281 -1.5984 1.8251 1.8373 2.4701 2.4878 2.6813 2.6885 5.3678 5.3699 6.2806 6.3397 6.5523 6.5843 7.0116 7.0267 7.3316 7.3479 7.4647 7.5170 8.2526 8.2642 8.3296 8.3375 8.6900 8.7299 12.5116 12.5154 14.2604 14.2689 14.4681 14.4833 14.5342 14.5353 k = 0.3684 0.2249 0.8750 ( 3278 PWs) bands (ev): -16.5076 -16.5076 -3.5045 -3.4933 -1.7412 -1.7345 -1.6314 -1.5964 1.7956 1.8137 2.4833 2.4995 2.7000 2.7079 5.4063 5.4076 6.2571 6.3226 6.5432 6.5808 7.0008 7.0142 7.3232 7.3412 7.4695 7.5309 8.2381 8.2490 8.3137 8.3226 8.7183 8.7625 12.5735 12.5782 14.2206 14.2288 14.4442 14.4562 14.5443 14.5533 k = 0.3816 0.2329 0.8656 ( 3282 PWs) bands (ev): -16.5078 -16.5078 -3.5050 -3.4924 -1.7416 -1.7335 -1.6351 -1.5947 1.7653 1.7898 2.4989 2.5132 2.7182 2.7267 5.4478 5.4481 6.2320 6.3031 6.5336 6.5768 6.9896 7.0008 7.3142 7.3338 7.4759 7.5461 8.2216 8.2318 8.3024 8.3122 8.7458 8.7943 12.6355 12.6411 14.1736 14.1814 14.4181 14.4283 14.5582 14.5751 k = 0.3947 0.2409 0.8562 ( 3276 PWs) bands (ev): -16.5080 -16.5080 -3.5055 -3.4914 -1.7419 -1.7322 -1.6394 -1.5932 1.7347 1.7657 2.5165 2.5288 2.7356 2.7448 5.4911 5.4917 6.2058 6.2815 6.5235 6.5721 6.9785 6.9867 7.3050 7.3259 7.4840 7.5626 8.2026 8.2124 8.2963 8.3071 8.7725 8.8252 12.6957 12.7020 14.1190 14.1265 14.3928 14.4018 14.5711 14.5965 k = 0.4079 0.2490 0.8468 ( 3274 PWs) bands (ev): -16.5082 -16.5082 -3.5061 -3.4905 -1.7420 -1.7308 -1.6441 -1.5921 1.7040 1.7416 2.5361 2.5464 2.7522 2.7620 5.5358 5.5375 6.1785 6.2580 6.5129 6.5668 6.9673 6.9721 7.2958 7.3179 7.4937 7.5801 8.1817 8.1915 8.2950 8.3072 8.7983 8.8552 12.7521 12.7590 14.0575 14.0647 14.3691 14.3772 14.5776 14.6117 k = 0.4211 0.2570 0.8374 ( 3280 PWs) bands (ev): -16.5085 -16.5084 -3.5066 -3.4895 -1.7420 -1.7290 -1.6493 -1.5913 1.6737 1.7177 2.5576 2.5658 2.7678 2.7782 5.5817 5.5845 6.1506 6.2330 6.5019 6.5609 6.9562 6.9571 7.2867 7.3099 7.5048 7.5987 8.1595 8.1699 8.2981 8.3119 8.8233 8.8843 12.8030 12.8103 13.9900 13.9971 14.3470 14.3546 14.5712 14.6124 k = 0.4342 0.2650 0.8280 ( 3280 PWs) bands (ev): -16.5087 -16.5087 -3.5071 -3.4885 -1.7417 -1.7270 -1.6550 -1.5910 1.6437 1.6941 2.5810 2.5871 2.7824 2.7933 5.6281 5.6317 6.1225 6.2072 6.4908 6.5545 6.9422 6.9454 7.2780 7.3025 7.5174 7.6182 8.1369 8.1484 8.3049 8.3205 8.8476 8.9126 12.8466 12.8540 13.9178 13.9247 14.3260 14.3334 14.5472 14.5914 k = 0.4474 0.2731 0.8186 ( 3280 PWs) bands (ev): -16.5090 -16.5090 -3.5075 -3.4875 -1.7412 -1.7248 -1.6610 -1.5909 1.6143 1.6709 2.6062 2.6103 2.7958 2.8072 5.6740 5.6781 6.0948 6.1814 6.4794 6.5476 6.9275 6.9348 7.2700 7.2957 7.5314 7.6386 8.1142 8.1271 8.3153 8.3328 8.8713 8.9401 12.8811 12.8884 13.8417 13.8487 14.3056 14.3130 14.5061 14.5488 k = 0.4605 0.2811 0.8092 ( 3281 PWs) bands (ev): -16.5093 -16.5093 -3.5080 -3.4865 -1.7406 -1.7224 -1.6672 -1.5913 1.5855 1.6479 2.6332 2.6353 2.8079 2.8199 5.7182 5.7222 6.0684 6.1570 6.4680 6.5404 6.9132 6.9246 7.2626 7.2899 7.5467 7.6597 8.0917 8.1064 8.3288 8.3484 8.8947 8.9671 12.9050 12.9120 13.7630 13.7700 14.2851 14.2931 14.4538 14.4923 k = 0.4737 0.2891 0.7997 ( 3281 PWs) bands (ev): -16.5096 -16.5096 -3.5084 -3.4855 -1.7397 -1.7200 -1.6735 -1.5920 1.5574 1.6252 2.6619 2.6622 2.8188 2.8313 5.7588 5.7619 6.0449 6.1358 6.4566 6.5329 6.8998 6.9147 7.2562 7.2852 7.5633 7.6815 8.0697 8.0863 8.3453 8.3670 8.9179 8.9935 12.9170 12.9237 13.6822 13.6894 14.2642 14.2731 14.3977 14.4314 k = 0.4868 0.2972 0.7903 ( 3276 PWs) bands (ev): -16.5099 -16.5099 -3.5088 -3.4844 -1.7387 -1.7179 -1.6795 -1.5930 1.5299 1.6027 2.6909 2.6923 2.8285 2.8414 5.7931 5.7943 6.0269 6.1207 6.4454 6.5251 6.8873 6.9053 7.2507 7.2816 7.5810 7.7039 8.0483 8.0668 8.3648 8.3883 8.9412 9.0196 12.9162 12.9226 13.6000 13.6074 14.2422 14.2525 14.3443 14.3732 k = 0.5000 0.3052 0.7809 ( 3272 PWs) bands (ev): -16.5103 -16.5102 -3.5091 -3.4834 -1.7376 -1.7168 -1.6845 -1.5942 1.5031 1.5803 2.7213 2.7244 2.8369 2.8502 5.8160 5.8167 6.0183 6.1148 6.4343 6.5173 6.8762 6.8964 7.2463 7.2794 7.5998 7.7267 8.0277 8.0479 8.3870 8.4123 8.9648 9.0455 12.9023 12.9084 13.5170 13.5245 14.2188 14.2309 14.2977 14.3224 k = 0.5000 0.3052 0.7809 ( 3272 PWs) bands (ev): -16.5103 -16.5102 -3.5091 -3.4834 -1.7376 -1.7168 -1.6845 -1.5942 1.5031 1.5803 2.7213 2.7244 2.8369 2.8502 5.8160 5.8167 6.0183 6.1148 6.4343 6.5173 6.8762 6.8964 7.2463 7.2794 7.5998 7.7267 8.0277 8.0479 8.3870 8.4123 8.9648 9.0455 12.9023 12.9084 13.5170 13.5245 14.2188 14.2309 14.2977 14.3224 k = 0.5000 0.3052 0.7623 ( 3274 PWs) bands (ev): -16.5110 -16.5110 -3.5097 -3.4813 -1.7351 -1.7189 -1.6900 -1.5970 1.4510 1.5366 2.7835 2.7900 2.8534 2.8674 5.8455 5.8485 6.0150 6.1140 6.4124 6.5010 6.8545 6.8780 7.2384 7.2766 7.6414 7.7747 7.9873 8.0106 8.4356 8.4641 9.0140 9.0985 12.8609 12.8664 13.3510 13.3588 14.1665 14.1859 14.2152 14.2291 k = 0.5000 0.3052 0.7437 ( 3278 PWs) bands (ev): -16.5118 -16.5118 -3.5102 -3.4791 -1.7324 -1.7274 -1.6892 -1.6002 1.3998 1.4938 2.8438 2.8560 2.8743 2.8873 5.8729 5.8756 6.0167 6.1134 6.3900 6.4836 6.8305 6.8573 7.2304 7.2740 7.6907 7.8267 7.9461 7.9741 8.4882 8.5193 9.0675 9.1551 12.8173 12.8223 13.1828 13.1909 14.0949 14.1314 14.1408 14.1470 k = 0.5000 0.3052 0.7251 ( 3276 PWs) bands (ev): -16.5127 -16.5126 -3.5107 -3.4769 -1.7398 -1.7296 -1.6845 -1.6036 1.3497 1.4519 2.8826 2.9018 2.9192 2.9302 5.8944 5.8969 6.0262 6.1134 6.3673 6.4652 6.8045 6.8341 7.2224 7.2719 7.7479 7.8743 7.9050 7.9478 8.5444 8.5778 9.1252 9.2152 12.7718 12.7762 13.0133 13.0217 14.0051 14.0339 14.0927 14.0934 k = 0.5000 0.3052 0.7066 ( 3272 PWs) bands (ev): -16.5136 -16.5135 -3.5111 -3.4748 -1.7540 -1.7269 -1.6781 -1.6070 1.3010 1.4111 2.9055 2.9249 2.9825 2.9985 5.9031 5.9163 6.0446 6.1147 6.3445 6.4460 6.7768 6.8088 7.2147 7.2703 7.8108 7.8667 7.8728 7.9775 8.6041 8.6393 9.1870 9.2788 12.7243 12.7280 12.8434 12.8522 13.9101 13.9354 14.0434 14.0447 k = 0.5000 0.3052 0.6880 ( 3278 PWs) bands (ev): -16.5145 -16.5145 -3.5115 -3.4726 -1.7692 -1.7245 -1.6707 -1.6102 1.2537 1.3716 2.9279 2.9480 3.0482 3.0692 5.9035 5.9300 6.0692 6.1177 6.3217 6.4262 6.7475 6.7814 7.2071 7.2692 7.8169 7.8394 7.8942 8.0463 8.6670 8.7039 9.2525 9.3458 12.6622 12.6668 12.6865 12.6944 13.8141 13.8376 13.9942 13.9964 k = 0.5000 0.3052 0.6694 ( 3282 PWs) bands (ev): -16.5156 -16.5155 -3.5118 -3.4704 -1.7849 -1.7228 -1.6624 -1.6127 1.2080 1.3335 2.9513 2.9722 3.1147 3.1409 5.8986 5.9374 6.0962 6.1227 6.2992 6.4059 6.7173 6.7525 7.2000 7.2688 7.7787 7.8023 7.9756 8.1269 8.7328 8.7712 9.3218 9.4159 12.4998 12.5084 12.6290 12.6328 13.7187 13.7414 13.9453 13.9479 k = 0.5000 0.3052 0.6508 ( 3274 PWs) bands (ev): -16.5166 -16.5166 -3.5122 -3.4682 -1.8011 -1.7220 -1.6535 -1.6143 1.1641 1.2967 2.9760 2.9977 3.1815 3.2130 5.8907 5.9385 6.1229 6.1296 6.2773 6.3853 6.6869 6.7225 7.1932 7.2689 7.7401 7.7652 8.0671 8.2160 8.8015 8.8411 9.3947 9.4891 12.3303 12.3394 12.5782 12.5815 13.6248 13.6475 13.8967 13.8996 k = 0.5000 0.3052 0.6322 ( 3278 PWs) bands (ev): -16.5177 -16.5177 -3.5125 -3.4661 -1.8176 -1.7226 -1.6439 -1.6144 1.1220 1.2614 3.0020 3.0245 3.2483 3.2852 5.8808 5.9337 6.1373 6.1472 6.2563 6.3649 6.6569 6.6919 7.1870 7.2697 7.7025 7.7290 8.1670 8.3128 8.8729 8.9135 9.4708 9.5652 12.1613 12.1708 12.5269 12.5301 13.5331 13.5564 13.8486 13.8515 k = 0.5000 0.3052 0.6136 ( 3282 PWs) bands (ev): -16.5189 -16.5188 -3.5128 -3.4641 -1.8342 -1.7247 -1.6337 -1.6128 1.0819 1.2275 3.0293 3.0526 3.3146 3.3571 5.8694 5.9238 6.1442 6.1677 6.2373 6.3451 6.6284 6.6614 7.1814 7.2712 7.6664 7.6942 8.2748 8.4170 8.9468 8.9884 9.5501 9.6440 11.9933 12.0033 12.4752 12.4784 13.4440 13.4684 13.8010 13.8039 k = 0.5000 0.3052 0.5950 ( 3272 PWs) bands (ev): -16.5201 -16.5200 -3.5130 -3.4622 -1.8508 -1.7286 -1.6230 -1.6092 1.0437 1.1952 3.0577 3.0818 3.3800 3.4282 5.8570 5.9098 6.1479 6.1829 6.2225 6.3271 6.6023 6.6317 7.1763 7.2733 7.6320 7.6610 8.3900 8.5285 9.0231 9.0656 9.6323 9.7253 11.8267 11.8371 12.4233 12.4265 13.3579 13.3838 13.7540 13.7568 k = 0.5000 0.3052 0.5764 ( 3268 PWs) bands (ev): -16.5213 -16.5213 -3.5133 -3.4603 -1.8674 -1.7341 -1.6118 -1.6039 1.0075 1.1643 3.0874 3.1122 3.4441 3.4980 5.8435 5.8923 6.1446 6.1907 6.2150 6.3123 6.5797 6.6033 7.1719 7.2760 7.5994 7.6295 8.5121 8.6466 9.1016 9.1449 9.7171 9.8087 11.6617 11.6725 12.3713 12.3746 13.2749 13.3026 13.7079 13.7105 k = 0.5000 0.3052 0.5578 ( 3264 PWs) bands (ev): -16.5226 -16.5225 -3.5136 -3.4587 -1.8838 -1.7411 -1.6000 -1.5967 0.9734 1.1350 3.1181 3.1437 3.5062 3.5659 5.8293 5.8723 6.1331 6.1896 6.2161 6.3022 6.5614 6.5767 7.1682 7.2793 7.5687 7.6000 8.6405 8.7712 9.1823 9.2265 9.8043 9.8940 11.4985 11.5097 12.3195 12.3229 13.1950 13.2249 13.6627 13.6651 k = 0.5000 0.3052 0.5392 ( 3276 PWs) bands (ev): -16.5238 -16.5238 -3.5139 -3.4572 -1.8999 -1.7492 -1.5881 -1.5877 0.9414 1.1072 3.1498 3.1761 3.5658 3.6311 5.8145 5.8504 6.1163 6.1799 6.2230 6.2964 6.5483 6.5522 7.1650 7.2831 7.5400 7.5725 8.7746 8.9017 9.2651 9.3100 9.8934 9.9808 11.3373 11.3489 12.2683 12.2717 13.1181 13.1505 13.6185 13.6205 k = 0.5000 0.3052 0.5206 ( 3280 PWs) bands (ev): -16.5251 -16.5251 -3.5143 -3.4559 -1.9156 -1.7584 -1.5782 -1.5749 0.9114 1.0808 3.1825 3.2095 3.6222 3.6929 5.7994 5.8274 6.0973 6.1643 6.2332 6.2930 6.5301 6.5409 7.1625 7.2875 7.5135 7.5470 8.9138 9.0376 9.3497 9.3956 9.9842 10.0687 11.1783 11.1903 12.2181 12.2214 13.0442 13.0793 13.5754 13.5771 k = 0.5000 0.3052 0.5020 ( 3272 PWs) bands (ev): -16.5264 -16.5264 -3.5146 -3.4549 -1.9308 -1.7683 -1.5671 -1.5616 0.8834 1.0559 3.2161 3.2438 3.6748 3.7505 5.7844 5.8043 6.0774 6.1456 6.2456 6.2899 6.5104 6.5391 7.1608 7.2924 7.4893 7.5239 9.0575 9.1786 9.4361 9.4831 10.0761 10.1570 11.0218 11.0342 12.1694 12.1722 12.9730 13.0111 13.5335 13.5348 k = 0.5000 0.3052 0.4834 ( 3268 PWs) bands (ev): -16.5277 -16.5277 -3.5150 -3.4541 -1.9455 -1.7788 -1.5550 -1.5480 0.8574 1.0324 3.2505 3.2789 3.7227 3.8031 5.7701 5.7820 6.0574 6.1258 6.2599 6.2859 6.4931 6.5426 7.1597 7.2975 7.4676 7.5030 9.2048 9.3238 9.5241 9.5724 10.1687 10.2453 10.8681 10.8808 12.1226 12.1246 12.9044 12.9454 13.4929 13.4937 k = 0.5000 0.3052 0.4648 ( 3272 PWs) bands (ev): -16.5291 -16.5290 -3.5154 -3.4535 -1.9595 -1.7896 -1.5421 -1.5340 0.8335 1.0102 3.2856 3.3146 3.7653 3.8498 5.7570 5.7612 6.0377 6.1060 6.2762 6.2810 6.4779 6.5508 7.1594 7.3028 7.4486 7.4844 9.3549 9.4726 9.6135 9.6636 10.2614 10.3327 10.7177 10.7304 12.0783 12.0792 12.8379 12.8821 13.4536 13.4540 k = 0.5000 0.3052 0.4462 ( 3274 PWs) bands (ev): -16.5304 -16.5303 -3.5159 -3.4533 -1.9727 -1.8008 -1.5285 -1.5196 0.8114 0.9892 3.3212 3.3508 3.8019 3.8897 5.7429 5.7457 6.0186 6.0870 6.2754 6.2949 6.4647 6.5632 7.1600 7.3077 7.4329 7.4683 9.5062 9.6238 9.7041 9.7566 10.3535 10.4185 10.5715 10.5838 12.0364 12.0373 12.7735 12.8207 13.4158 13.4159 k = 0.5000 0.3052 0.4277 ( 3284 PWs) bands (ev): -16.5317 -16.5316 -3.5164 -3.4534 -1.9851 -1.8121 -1.5143 -1.5050 0.7912 0.9694 3.3573 3.3876 3.8319 3.9223 5.7278 5.7369 6.0001 6.0690 6.2696 6.3163 6.4531 6.5792 7.1614 7.3119 7.4211 7.4547 9.6563 9.7722 9.7992 9.8509 10.4313 10.4348 10.4516 10.5019 11.9968 12.0003 12.7109 12.7611 13.3791 13.3797 k = 0.5000 0.3052 0.4091 ( 3286 PWs) bands (ev): -16.5330 -16.5329 -3.5169 -3.4538 -1.9967 -1.8235 -1.4996 -1.4901 0.7729 0.9508 3.3938 3.4246 3.8551 3.9470 5.7162 5.7309 5.9826 6.0522 6.2639 6.3408 6.4430 6.5985 7.1641 7.3148 7.4140 7.4438 9.7994 9.8745 9.9371 9.9449 10.3041 10.3075 10.5345 10.5817 11.9614 11.9682 12.6499 12.7029 13.3440 13.3452 k = 0.5000 0.3052 0.3905 ( 3290 PWs) bands (ev): -16.5343 -16.5342 -3.5175 -3.4545 -2.0072 -1.8349 -1.4845 -1.4750 0.7562 0.9332 3.4305 3.4618 3.8712 3.9635 5.7084 5.7281 5.9659 6.0366 6.2584 6.3687 6.4340 6.6208 7.1682 7.3161 7.4120 7.4356 9.9121 9.9427 10.0295 10.0890 10.1971 10.2204 10.6218 10.6576 11.9308 11.9418 12.5907 12.6461 13.3107 13.3123 k = 0.5000 0.3052 0.3719 ( 3290 PWs) bands (ev): -16.5356 -16.5355 -3.5181 -3.4556 -2.0168 -1.8462 -1.4690 -1.4598 0.7413 0.9166 3.4673 3.4991 3.8803 3.9720 5.7042 5.7284 5.9504 6.0222 6.2534 6.3997 6.4266 6.6457 7.1741 7.3161 7.4152 7.4301 9.9058 9.9319 10.1146 10.1678 10.2389 10.2564 10.7079 10.7299 11.9061 11.9221 12.5334 12.5907 13.2792 13.2813 k = 0.5000 0.3052 0.3533 ( 3290 PWs) bands (ev): -16.5368 -16.5367 -3.5187 -3.4570 -2.0254 -1.8574 -1.4534 -1.4445 0.7280 0.9008 3.5039 3.5363 3.8827 3.9729 5.7032 5.7314 5.9360 6.0089 6.2488 6.4157 6.4385 6.6730 7.1823 7.3158 7.4228 7.4274 9.8044 9.8337 10.2176 10.2314 10.3662 10.3776 10.7958 10.8009 11.8883 11.9098 12.4784 12.5369 13.2496 13.2522 k = 0.5000 0.3052 0.3347 ( 3296 PWs) bands (ev): -16.5380 -16.5379 -3.5193 -3.4587 -2.0329 -1.8684 -1.4376 -1.4293 0.7162 0.8859 3.5404 3.5732 3.8790 3.9666 5.7049 5.7369 5.9228 5.9968 6.2448 6.4095 6.4766 6.7021 7.1933 7.3164 7.4276 7.4342 9.6835 9.7138 10.3207 10.3213 10.4826 10.4981 10.8771 10.8912 11.8781 11.9051 12.4264 12.4853 13.2220 13.2249 k = 0.5000 0.3052 0.3161 ( 3296 PWs) bands (ev): -16.5392 -16.5391 -3.5200 -3.4608 -2.0393 -1.8791 -1.4218 -1.4141 0.7059 0.8718 3.5763 3.6097 3.8699 3.9541 5.7086 5.7441 5.9109 5.9858 6.2414 6.4026 6.5189 6.7324 7.2082 7.3190 7.4307 7.4485 9.5595 9.5910 10.4169 10.4237 10.5788 10.5903 10.9695 11.0016 11.8761 11.9077 12.3785 12.4366 13.1963 13.1995 k = 0.5000 0.3052 0.2975 ( 3292 PWs) bands (ev): -16.5403 -16.5403 -3.5206 -3.4631 -2.0447 -1.8896 -1.4061 -1.3991 0.6969 0.8583 3.6116 3.6455 3.8563 3.9363 5.7136 5.7524 5.9004 5.9758 6.2384 6.3957 6.5639 6.7628 7.2277 7.3247 7.4367 7.4656 9.4365 9.4693 10.5153 10.5234 10.6428 10.6502 11.0860 11.1295 11.8817 11.9167 12.3360 12.3919 13.1728 13.1759 k = 0.5000 0.3052 0.2789 ( 3292 PWs) bands (ev): -16.5414 -16.5414 -3.5212 -3.4657 -2.0491 -1.8999 -1.3906 -1.3843 0.6894 0.8454 3.6457 3.6805 3.8392 3.9143 5.7192 5.7610 5.8914 5.9669 6.2360 6.3886 6.6104 6.7923 7.2527 7.3342 7.4456 7.4852 9.3156 9.3501 10.6096 10.6096 10.6853 10.6867 11.2233 11.2703 11.8937 11.9301 12.3010 12.3528 13.1512 13.1541 k = 0.5000 0.3052 0.2603 ( 3288 PWs) bands (ev): -16.5425 -16.5424 -3.5217 -3.4686 -2.0525 -1.9098 -1.3754 -1.3699 0.6831 0.8330 3.6781 3.7145 3.8202 3.8889 5.7250 5.7693 5.8840 5.9591 6.2340 6.3813 6.6572 6.8199 7.2840 7.3485 7.4576 7.5074 9.1976 9.2340 10.6417 10.6595 10.7416 10.7593 11.3721 11.4163 11.9102 11.9459 12.2764 12.3215 13.1316 13.1340 k = 0.5000 0.3052 0.2417 ( 3286 PWs) bands (ev): -16.5435 -16.5434 -3.5222 -3.4717 -2.0548 -1.9195 -1.3606 -1.3558 0.6780 0.8212 3.7071 3.7472 3.8014 3.8613 5.7306 5.7769 5.8783 5.9524 6.2325 6.3738 6.7029 6.8447 7.3218 7.3680 7.4727 7.5322 9.0828 9.1213 10.6301 10.6507 10.8381 10.8570 11.5236 11.5598 11.9285 11.9619 12.2664 12.3010 13.1137 13.1152 k = 0.5000 0.3052 0.2231 ( 3286 PWs) bands (ev): -16.5444 -16.5443 -3.5225 -3.4749 -2.0562 -1.9288 -1.3463 -1.3423 0.6741 0.8097 3.7267 3.7785 3.7896 3.8322 5.7356 5.7832 5.8742 5.9468 6.2315 6.3660 6.7459 6.8661 7.3658 7.3932 7.4913 7.5599 8.9715 9.0123 10.5995 10.6205 10.9415 10.9599 11.6691 11.6913 11.9469 11.9768 12.2777 12.2961 13.0972 13.0974 k = 0.5000 0.3052 0.2045 ( 3290 PWs) bands (ev): -16.5453 -16.5452 -3.5228 -3.4783 -2.0568 -1.9379 -1.3327 -1.3294 0.6713 0.7987 3.7248 3.7975 3.8015 3.8092 5.7399 5.7880 5.8718 5.9422 6.2309 6.3579 6.7850 6.8841 7.4146 7.4243 7.5140 7.5908 8.8638 8.9071 10.5571 10.5773 11.0464 11.0641 11.7965 11.7985 11.9656 11.9916 12.3145 12.3189 13.0799 13.0817 k = 0.5000 0.3052 0.1859 ( 3290 PWs) bands (ev): -16.5461 -16.5460 -3.5229 -3.4817 -2.0564 -1.9466 -1.3198 -1.3171 0.6695 0.7880 3.7079 3.7728 3.8191 3.8361 5.7436 5.7912 5.8709 5.9386 6.2308 6.3496 6.8194 6.8991 7.4605 7.4658 7.5421 7.6254 8.7599 8.8060 10.5064 10.5249 11.1519 11.1686 11.8691 11.8873 11.9874 12.0113 12.3673 12.3963 13.0617 13.0663 k = 0.5000 0.3052 0.1673 ( 3294 PWs) bands (ev): -16.5468 -16.5468 -3.5229 -3.4853 -2.0553 -1.9551 -1.3078 -1.3057 0.6688 0.7777 3.6873 3.7440 3.8433 3.8618 5.7466 5.7929 5.8715 5.9356 6.2313 6.3410 6.8487 6.9113 7.5009 7.5149 7.5784 7.6637 8.6599 8.7089 10.4501 10.4664 11.2572 11.2728 11.9046 11.9313 12.0124 12.0382 12.4602 12.5060 13.0415 13.0495 k = 0.5000 0.3052 0.1487 ( 3290 PWs) bands (ev): -16.5475 -16.5475 -3.5227 -3.4888 -2.0535 -1.9632 -1.2967 -1.2952 0.6690 0.7676 3.6667 3.7165 3.8670 3.8852 5.7493 5.7932 5.8734 5.9332 6.2325 6.3323 6.8730 6.9212 7.5441 7.5583 7.6251 7.7060 8.5640 8.6161 10.3905 10.4043 11.3617 11.3761 11.9210 11.9471 12.0345 12.0615 12.5839 12.6358 13.0172 13.0293 k = 0.5000 0.3052 0.1302 ( 3282 PWs) bands (ev): -16.5481 -16.5481 -3.5223 -3.4923 -2.0510 -1.9711 -1.2867 -1.2856 0.6702 0.7579 3.6474 3.6908 3.8891 3.9062 5.7516 5.7923 5.8763 5.9310 6.2342 6.3236 6.8927 6.9292 7.5887 7.5976 7.6787 7.7517 8.4722 8.5277 10.3300 10.3412 11.4647 11.4776 11.9303 11.9537 12.0506 12.0754 12.7228 12.7741 12.9868 13.0029 k = 0.5000 0.3052 0.1116 ( 3286 PWs) bands (ev): -16.5486 -16.5486 -3.5217 -3.4957 -2.0479 -1.9788 -1.2778 -1.2771 0.6722 0.7486 3.6301 3.6673 3.9090 3.9245 5.7539 5.7904 5.8800 5.9288 6.2366 6.3147 6.9085 6.9356 7.6338 7.6364 7.7334 7.7996 8.3846 8.4439 10.2707 10.2794 11.5652 11.5764 11.9379 11.9580 12.0612 12.0822 12.8654 12.9076 12.9536 12.9673 k = 0.5000 0.3052 0.0930 ( 3290 PWs) bands (ev): -16.5491 -16.5491 -3.5209 -3.4990 -2.0442 -1.9862 -1.2702 -1.2697 0.6751 0.7395 3.6153 3.6463 3.9266 3.9400 5.7562 5.7878 5.8843 5.9264 6.2397 6.3060 6.9208 6.9405 7.6766 7.6788 7.7852 7.8480 8.3014 8.3648 10.2149 10.2214 11.6614 11.6709 11.9459 11.9625 12.0674 12.0842 12.8971 12.9213 13.0035 13.0500 k = 0.5000 0.3052 0.0744 ( 3290 PWs) bands (ev): -16.5495 -16.5494 -3.5198 -3.5022 -2.0400 -1.9933 -1.2638 -1.2635 0.6788 0.7309 3.6034 3.6283 3.9415 3.9526 5.7586 5.7848 5.8890 5.9237 6.2436 6.2974 6.9303 6.9443 7.7190 7.7233 7.8310 7.8950 8.2227 8.2909 10.1650 10.1696 11.7507 11.7585 11.9552 11.9682 12.0703 12.0830 12.8451 12.8670 13.1281 13.1681 k = 0.5000 0.3052 0.0558 ( 3286 PWs) bands (ev): -16.5497 -16.5497 -3.5184 -3.5052 -2.0354 -2.0002 -1.2589 -1.2587 0.6832 0.7226 3.5946 3.6132 3.9536 3.9622 5.7613 5.7814 5.8940 5.9206 6.2482 6.2890 6.9375 6.9470 7.7633 7.7664 7.8687 7.9389 8.1488 8.2228 10.1231 10.1262 11.8284 11.8346 11.9671 11.9763 12.0710 12.0799 12.7914 12.8095 13.2196 13.2453 k = 0.5000 0.3052 0.0372 ( 3286 PWs) bands (ev): -16.5500 -16.5499 -3.5169 -3.5080 -2.0303 -2.0068 -1.2553 -1.2552 0.6883 0.7147 3.5890 3.6015 3.9628 3.9686 5.7642 5.7778 5.8990 5.9170 6.2535 6.2809 6.9427 6.9486 7.8061 7.8076 7.8974 7.9786 8.0806 8.1611 10.0915 10.0934 11.8868 11.8916 11.9834 11.9888 12.0706 12.0761 12.7436 12.7565 13.2491 13.2565 k = 0.5000 0.3052 0.0186 ( 3284 PWs) bands (ev): -16.5501 -16.5501 -3.5150 -3.5106 -2.0249 -2.0131 -1.2531 -1.2531 0.6940 0.7073 3.5869 3.5932 3.9690 3.9720 5.7674 5.7742 5.9039 5.9130 6.2595 6.2733 6.9462 6.9490 7.8381 7.8438 7.9225 8.0034 8.0314 8.1072 10.0719 10.0728 11.9191 11.9220 12.0028 12.0050 12.0701 12.0726 12.7104 12.7172 13.2567 13.2591 k = 0.5000 0.3052 0.0000 ( 3300 PWs) bands (ev): -16.5501 -16.5501 -3.5129 -3.5129 -2.0192 -2.0192 -1.2524 -1.2524 0.7004 0.7004 3.5883 3.5883 3.9720 3.9720 5.7707 5.7707 5.9086 5.9086 6.2661 6.2661 6.9482 6.9482 7.8545 7.8545 7.9595 7.9595 8.0616 8.0616 10.0655 10.0655 11.9294 11.9294 12.0129 12.0129 12.0705 12.0705 12.7004 12.7004 13.2595 13.2595 k = 0.0000 0.0000 0.9597 ( 3256 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7436 -1.7436 -1.6023 -1.6023 1.9236 1.9236 2.2763 2.2763 2.7672 2.7672 5.6132 5.6132 6.0912 6.0912 6.5784 6.5784 6.9725 6.9725 7.2958 7.2958 7.4863 7.4863 8.1408 8.1408 8.2751 8.2751 8.7500 8.7500 13.1240 13.1240 14.4735 14.4735 14.5994 14.5994 14.8515 14.8515 k = 0.0156 0.0095 0.9597 ( 3266 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7436 -1.7436 -1.6024 -1.6024 1.9239 1.9239 2.2774 2.2774 2.7659 2.7659 5.6064 5.6064 6.0972 6.0972 6.5785 6.5785 6.9732 6.9732 7.2965 7.2965 7.4861 7.4861 8.1420 8.1420 8.2764 8.2764 8.7486 8.7486 13.1116 13.1116 14.4727 14.4727 14.5994 14.5994 14.8472 14.8472 k = 0.0312 0.0191 0.9597 ( 3270 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7434 -1.7434 -1.6027 -1.6027 1.9248 1.9248 2.2805 2.2805 2.7621 2.7621 5.5875 5.5875 6.1140 6.1140 6.5787 6.5787 6.9755 6.9755 7.2988 7.2988 7.4854 7.4854 8.1456 8.1456 8.2803 8.2803 8.7444 8.7444 13.0757 13.0757 14.4702 14.4702 14.5992 14.5992 14.8342 14.8342 k = 0.0469 0.0286 0.9597 ( 3270 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7431 -1.7431 -1.6032 -1.6032 1.9264 1.9264 2.2858 2.2858 2.7559 2.7559 5.5592 5.5592 6.1387 6.1387 6.5792 6.5792 6.9794 6.9794 7.3025 7.3025 7.4842 7.4842 8.1515 8.1515 8.2869 8.2869 8.7375 8.7375 13.0200 13.0200 14.4663 14.4663 14.5988 14.5988 14.8134 14.8134 k = 0.0625 0.0381 0.9597 ( 3270 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7427 -1.7427 -1.6039 -1.6039 1.9285 1.9285 2.2930 2.2930 2.7473 2.7473 5.5247 5.5247 6.1682 6.1682 6.5798 6.5798 6.9846 6.9846 7.3075 7.3075 7.4827 7.4827 8.1599 8.1599 8.2958 8.2958 8.7280 8.7280 12.9494 12.9494 14.4611 14.4611 14.5984 14.5984 14.7863 14.7863 k = 0.0781 0.0477 0.9597 ( 3278 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7422 -1.7422 -1.6047 -1.6047 1.9310 1.9310 2.3023 2.3023 2.7365 2.7365 5.4869 5.4869 6.1997 6.1997 6.5806 6.5806 6.9911 6.9911 7.3135 7.3135 7.4808 7.4808 8.1706 8.1706 8.3069 8.3069 8.7159 8.7159 12.8688 12.8688 14.4549 14.4549 14.5978 14.5978 14.7547 14.7547 k = 0.0938 0.0572 0.9597 ( 3274 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7416 -1.7416 -1.6057 -1.6057 1.9340 1.9340 2.3134 2.3134 2.7236 2.7236 5.4479 5.4479 6.2311 6.2311 6.5815 6.5815 6.9988 6.9988 7.3202 7.3202 7.4787 7.4787 8.1836 8.1836 8.3200 8.3200 8.7013 8.7013 12.7826 12.7826 14.4481 14.4481 14.5971 14.5971 14.7206 14.7206 k = 0.1094 0.0668 0.9597 ( 3282 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7410 -1.7410 -1.6068 -1.6068 1.9371 1.9371 2.3263 2.3263 2.7087 2.7087 5.4092 5.4092 6.2611 6.2611 6.5826 6.5826 7.0075 7.0075 7.3273 7.3273 7.4764 7.4764 8.1989 8.1989 8.3347 8.3347 8.6845 8.6845 12.6947 12.6947 14.4410 14.4410 14.5963 14.5963 14.6854 14.6854 k = 0.1250 0.0763 0.9597 ( 3284 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7403 -1.7403 -1.6079 -1.6079 1.9405 1.9405 2.3409 2.3409 2.6922 2.6922 5.3721 5.3721 6.2887 6.2887 6.5838 6.5838 7.0167 7.0167 7.3345 7.3345 7.4740 7.4740 8.2162 8.2162 8.3506 8.3506 8.6655 8.6655 12.6083 12.6083 14.4340 14.4340 14.5952 14.5952 14.6508 14.6508 k = 0.1406 0.0858 0.9597 ( 3290 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7396 -1.7396 -1.6090 -1.6090 1.9438 1.9438 2.3569 2.3569 2.6742 2.6742 5.3376 5.3376 6.3133 6.3133 6.5851 6.5851 7.0263 7.0263 7.3414 7.3414 7.4717 7.4717 8.2353 8.2353 8.3672 8.3672 8.6447 8.6447 12.5259 12.5259 14.4275 14.4275 14.5929 14.5929 14.6188 14.6188 k = 0.1562 0.0954 0.9597 ( 3292 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7390 -1.7390 -1.6101 -1.6101 1.9470 1.9470 2.3742 2.3742 2.6549 2.6549 5.3063 5.3063 6.3345 6.3345 6.5864 6.5864 7.0358 7.0358 7.3478 7.3478 7.4696 7.4696 8.2559 8.2559 8.3839 8.3839 8.6223 8.6223 12.4499 12.4499 14.4218 14.4218 14.5799 14.5799 14.5997 14.5997 k = 0.1719 0.1049 0.9597 ( 3292 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7383 -1.7383 -1.6112 -1.6112 1.9500 1.9500 2.3926 2.3926 2.6348 2.6348 5.2789 5.2789 6.3523 6.3523 6.5877 6.5877 7.0449 7.0449 7.3534 7.3534 7.4678 7.4678 8.2776 8.2776 8.4002 8.4002 8.5988 8.5988 12.3822 12.3822 14.4173 14.4173 14.5542 14.5542 14.5964 14.5964 k = 0.1875 0.1144 0.9597 ( 3288 PWs) bands (ev): -16.5068 -16.5068 -3.5000 -3.5000 -1.7378 -1.7378 -1.6121 -1.6121 1.9526 1.9526 2.4115 2.4115 2.6143 2.6143 5.2559 5.2559 6.3666 6.3666 6.5889 6.5889 7.0530 7.0530 7.3580 7.3580 7.4664 7.4664 8.2996 8.2996 8.4155 8.4155 8.5745 8.5745 12.3244 12.3244 14.4141 14.4141 14.5299 14.5299 14.5953 14.5953 k = 0.2031 0.1240 0.9597 ( 3300 PWs) bands (ev): -16.5068 -16.5068 -3.4999 -3.4999 -1.7373 -1.7373 -1.6128 -1.6128 1.9548 1.9548 2.4305 2.4305 2.5941 2.5941 5.2376 5.2376 6.3775 6.3775 6.5899 6.5899 7.0597 7.0597 7.3614 7.3614 7.4653 7.4653 8.3208 8.3208 8.4297 8.4297 8.5502 8.5502 12.2779 12.2779 14.4124 14.4124 14.5094 14.5094 14.5947 14.5947 k = 0.2188 0.1335 0.9597 ( 3300 PWs) bands (ev): -16.5068 -16.5068 -3.4999 -3.4999 -1.7370 -1.7370 -1.6134 -1.6134 1.9564 1.9564 2.4484 2.4484 2.5753 2.5753 5.2243 5.2243 6.3852 6.3852 6.5907 6.5907 7.0649 7.0649 7.3639 7.3639 7.4646 7.4646 8.3395 8.3395 8.4426 8.4426 8.5270 8.5270 12.2439 12.2439 14.4120 14.4120 14.4935 14.4935 14.5943 14.5943 k = 0.2344 0.1431 0.9597 ( 3284 PWs) bands (ev): -16.5068 -16.5068 -3.4999 -3.4999 -1.7367 -1.7367 -1.6137 -1.6137 1.9573 1.9573 2.4626 2.4626 2.5605 2.5605 5.2163 5.2163 6.3899 6.3899 6.5912 6.5912 7.0681 7.0681 7.3654 7.3654 7.4643 7.4643 8.3528 8.3528 8.4544 8.4544 8.5073 8.5073 12.2231 12.2231 14.4124 14.4124 14.4832 14.4832 14.5940 14.5940 k = 0.2500 0.1526 0.9597 ( 3284 PWs) bands (ev): -16.5068 -16.5068 -3.4999 -3.4999 -1.7367 -1.7367 -1.6139 -1.6139 1.9577 1.9577 2.4684 2.4684 2.5545 2.5545 5.2136 5.2136 6.3914 6.3914 6.5914 6.5914 7.0692 7.0692 7.3658 7.3658 7.4642 7.4642 8.3578 8.3578 8.4608 8.4608 8.4976 8.4976 12.2161 12.2161 14.4127 14.4127 14.4795 14.4795 14.5940 14.5940 Writing output data file BaSi3Pd.save init_run : 3.97s CPU 13.84s WALL ( 1 calls) electrons : 522.13s CPU 529.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.34s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 522.10s CPU 528.60s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.98s WALL ( 1 calls) v_h : 0.01s CPU 0.05s WALL ( 1 calls) v_xc : 0.06s CPU 0.63s WALL ( 1 calls) newd : 0.74s CPU 0.95s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.09s WALL ( 336 calls) cegterg : 478.66s CPU 482.22s WALL ( 795 calls) Called by sum_band: Called by *egterg: h_psi : 248.19s CPU 256.04s WALL ( 14331 calls) s_psi : 33.90s CPU 34.55s WALL ( 14331 calls) g_psi : 0.42s CPU 0.52s WALL ( 13200 calls) cdiaghg : 147.10s CPU 144.64s WALL ( 13536 calls) cegterg:over : 34.44s CPU 30.89s WALL ( 13200 calls) cegterg:upda : 4.50s CPU 7.61s WALL ( 13200 calls) cegterg:last : 4.51s CPU 5.39s WALL ( 2163 calls) Called by h_psi: h_psi:vloc : 187.36s CPU 194.02s WALL ( 14331 calls) h_psi:vnl : 60.65s CPU 61.47s WALL ( 14331 calls) add_vuspsi : 20.91s CPU 26.07s WALL ( 14331 calls) General routines calbec : 39.69s CPU 35.30s WALL ( 14331 calls) fft : 0.42s CPU 1.30s WALL ( 19 calls) ffts : 0.04s CPU 0.04s WALL ( 4 calls) fftw : 172.76s CPU 176.25s WALL ( 1033436 calls) interpolate : 0.11s CPU 0.11s WALL ( 4 calls) davcio : 0.02s CPU 1.14s WALL ( 672 calls) Parallel routines fft_scatter : 117.16s CPU 118.84s WALL ( 1033459 calls) PWSCF : 9m29.22s CPU 10m56.95s WALL This run was terminated on: 22:32:29 12Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=