Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:43:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./H2CN4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 25 7 1421 592 96 Max 45 26 8 1426 611 100 Sum 1617 913 273 51267 21635 3515 bravais-lattice index = 14 lattice parameter (alat) = 7.0392 a.u. unit-cell volume = 513.3845 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.039229 celldm(2)= 1.281342 celldm(3)= 1.325101 celldm(4)= -0.292872 celldm(5)= -0.296208 celldm(6)= -0.200565 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.256992 1.255306 0.000000 ) a(3) = ( -0.392506 -0.476490 1.172514 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.204725 0.417953 ) b(2) = ( 0.000000 0.796619 0.323733 ) b(3) = ( 0.000000 0.000000 0.852869 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 325 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 -0.3983093 -0.1618664), wk = 0.0030769 k( 2) = ( 0.0000000 -0.3875442 -0.1574916), wk = 0.0030769 k( 3) = ( 0.0000000 -0.3767790 -0.1531169), wk = 0.0030769 k( 4) = ( 0.0000000 -0.3660139 -0.1487421), wk = 0.0030769 k( 5) = ( 0.0000000 -0.3552488 -0.1443673), wk = 0.0030769 k( 6) = ( 0.0000000 -0.3444837 -0.1399926), wk = 0.0030769 k( 7) = ( 0.0000000 -0.3337186 -0.1356178), wk = 0.0030769 k( 8) = ( 0.0000000 -0.3229535 -0.1312430), wk = 0.0030769 k( 9) = ( 0.0000000 -0.3121884 -0.1268683), wk = 0.0030769 k( 10) = ( 0.0000000 -0.3014232 -0.1224935), wk = 0.0030769 k( 11) = ( 0.0000000 -0.2906581 -0.1181187), wk = 0.0030769 k( 12) = ( 0.0000000 -0.2798930 -0.1137440), wk = 0.0030769 k( 13) = ( 0.0000000 -0.2691279 -0.1093692), wk = 0.0030769 k( 14) = ( 0.0000000 -0.2583628 -0.1049944), wk = 0.0030769 k( 15) = ( 0.0000000 -0.2475977 -0.1006197), wk = 0.0030769 k( 16) = ( 0.0000000 -0.2368325 -0.0962449), wk = 0.0030769 k( 17) = ( 0.0000000 -0.2260674 -0.0918701), wk = 0.0030769 k( 18) = ( 0.0000000 -0.2153023 -0.0874954), wk = 0.0030769 k( 19) = ( 0.0000000 -0.2045372 -0.0831206), wk = 0.0030769 k( 20) = ( 0.0000000 -0.1937721 -0.0787458), wk = 0.0030769 k( 21) = ( 0.0000000 -0.1830070 -0.0743710), wk = 0.0030769 k( 22) = ( 0.0000000 -0.1722419 -0.0699963), wk = 0.0030769 k( 23) = ( 0.0000000 -0.1614767 -0.0656215), wk = 0.0030769 k( 24) = ( 0.0000000 -0.1507116 -0.0612467), wk = 0.0030769 k( 25) = ( 0.0000000 -0.1399465 -0.0568720), wk = 0.0030769 k( 26) = ( 0.0000000 -0.1291814 -0.0524972), wk = 0.0030769 k( 27) = ( 0.0000000 -0.1184163 -0.0481224), wk = 0.0030769 k( 28) = ( 0.0000000 -0.1076512 -0.0437477), wk = 0.0030769 k( 29) = ( 0.0000000 -0.0968860 -0.0393729), wk = 0.0030769 k( 30) = ( 0.0000000 -0.0861209 -0.0349981), wk = 0.0030769 k( 31) = ( 0.0000000 -0.0753558 -0.0306234), wk = 0.0030769 k( 32) = ( 0.0000000 -0.0645907 -0.0262486), wk = 0.0030769 k( 33) = ( 0.0000000 -0.0538256 -0.0218738), wk = 0.0030769 k( 34) = ( 0.0000000 -0.0430605 -0.0174991), wk = 0.0030769 k( 35) = ( 0.0000000 -0.0322953 -0.0131243), wk = 0.0030769 k( 36) = ( 0.0000000 -0.0215302 -0.0087495), wk = 0.0030769 k( 37) = ( 0.0000000 -0.0107651 -0.0043748), wk = 0.0030769 k( 38) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 39) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 40) = ( 0.0106383 0.0021779 0.0044463), wk = 0.0030769 k( 41) = ( 0.0212766 0.0043559 0.0088926), wk = 0.0030769 k( 42) = ( 0.0319149 0.0065338 0.0133389), wk = 0.0030769 k( 43) = ( 0.0425532 0.0087117 0.0177852), wk = 0.0030769 k( 44) = ( 0.0531915 0.0108896 0.0222315), wk = 0.0030769 k( 45) = ( 0.0638298 0.0130675 0.0266778), wk = 0.0030769 k( 46) = ( 0.0744681 0.0152455 0.0311241), wk = 0.0030769 k( 47) = ( 0.0851064 0.0174234 0.0355704), wk = 0.0030769 k( 48) = ( 0.0957447 0.0196013 0.0400167), wk = 0.0030769 k( 49) = ( 0.1063830 0.0217792 0.0444630), wk = 0.0030769 k( 50) = ( 0.1170213 0.0239572 0.0489094), wk = 0.0030769 k( 51) = ( 0.1276596 0.0261351 0.0533557), wk = 0.0030769 k( 52) = ( 0.1382979 0.0283130 0.0578020), wk = 0.0030769 k( 53) = ( 0.1489362 0.0304909 0.0622483), wk = 0.0030769 k( 54) = ( 0.1595745 0.0326689 0.0666946), wk = 0.0030769 k( 55) = ( 0.1702128 0.0348468 0.0711409), wk = 0.0030769 k( 56) = ( 0.1808511 0.0370247 0.0755872), wk = 0.0030769 k( 57) = ( 0.1914894 0.0392026 0.0800335), wk = 0.0030769 k( 58) = ( 0.2021277 0.0413806 0.0844798), wk = 0.0030769 k( 59) = ( 0.2127660 0.0435585 0.0889261), wk = 0.0030769 k( 60) = ( 0.2234043 0.0457364 0.0933724), wk = 0.0030769 k( 61) = ( 0.2340425 0.0479143 0.0978187), wk = 0.0030769 k( 62) = ( 0.2446809 0.0500923 0.1022650), wk = 0.0030769 k( 63) = ( 0.2553191 0.0522702 0.1067113), wk = 0.0030769 k( 64) = ( 0.2659574 0.0544481 0.1111576), wk = 0.0030769 k( 65) = ( 0.2765957 0.0566260 0.1156039), wk = 0.0030769 k( 66) = ( 0.2872340 0.0588040 0.1200502), wk = 0.0030769 k( 67) = ( 0.2978723 0.0609819 0.1244965), wk = 0.0030769 k( 68) = ( 0.3085106 0.0631598 0.1289428), wk = 0.0030769 k( 69) = ( 0.3191489 0.0653377 0.1333891), wk = 0.0030769 k( 70) = ( 0.3297872 0.0675157 0.1378354), wk = 0.0030769 k( 71) = ( 0.3404255 0.0696936 0.1422817), wk = 0.0030769 k( 72) = ( 0.3510638 0.0718715 0.1467281), wk = 0.0030769 k( 73) = ( 0.3617021 0.0740494 0.1511744), wk = 0.0030769 k( 74) = ( 0.3723404 0.0762274 0.1556207), wk = 0.0030769 k( 75) = ( 0.3829787 0.0784053 0.1600670), wk = 0.0030769 k( 76) = ( 0.3936170 0.0805832 0.1645133), wk = 0.0030769 k( 77) = ( 0.4042553 0.0827611 0.1689596), wk = 0.0030769 k( 78) = ( 0.4148936 0.0849391 0.1734059), wk = 0.0030769 k( 79) = ( 0.4255319 0.0871170 0.1778522), wk = 0.0030769 k( 80) = ( 0.4361702 0.0892949 0.1822985), wk = 0.0030769 k( 81) = ( 0.4468085 0.0914728 0.1867448), wk = 0.0030769 k( 82) = ( 0.4574468 0.0936508 0.1911911), wk = 0.0030769 k( 83) = ( 0.4680851 0.0958287 0.1956374), wk = 0.0030769 k( 84) = ( 0.4787234 0.0980066 0.2000837), wk = 0.0030769 k( 85) = ( 0.4893617 0.1001845 0.2045300), wk = 0.0030769 k( 86) = ( 0.5000000 0.1023625 0.2089763), wk = 0.0030769 k( 87) = ( 0.5000000 -0.2959468 0.0471099), wk = 0.0030769 k( 88) = ( 0.4900000 -0.2900279 0.0461677), wk = 0.0030769 k( 89) = ( 0.4800000 -0.2841090 0.0452255), wk = 0.0030769 k( 90) = ( 0.4700000 -0.2781900 0.0442833), wk = 0.0030769 k( 91) = ( 0.4600000 -0.2722711 0.0433411), wk = 0.0030769 k( 92) = ( 0.4500000 -0.2663521 0.0423989), wk = 0.0030769 k( 93) = ( 0.4400000 -0.2604332 0.0414567), wk = 0.0030769 k( 94) = ( 0.4300000 -0.2545143 0.0405145), wk = 0.0030769 k( 95) = ( 0.4200000 -0.2485953 0.0395723), wk = 0.0030769 k( 96) = ( 0.4100000 -0.2426764 0.0386301), wk = 0.0030769 k( 97) = ( 0.4000000 -0.2367575 0.0376879), wk = 0.0030769 k( 98) = ( 0.3900000 -0.2308385 0.0367457), wk = 0.0030769 k( 99) = ( 0.3800000 -0.2249196 0.0358035), wk = 0.0030769 k( 100) = ( 0.3700000 -0.2190006 0.0348613), wk = 0.0030769 k( 101) = ( 0.3600000 -0.2130817 0.0339191), wk = 0.0030769 k( 102) = ( 0.3500000 -0.2071628 0.0329769), wk = 0.0030769 k( 103) = ( 0.3400000 -0.2012438 0.0320347), wk = 0.0030769 k( 104) = ( 0.3300000 -0.1953249 0.0310925), wk = 0.0030769 k( 105) = ( 0.3200000 -0.1894060 0.0301504), wk = 0.0030769 k( 106) = ( 0.3100000 -0.1834870 0.0292082), wk = 0.0030769 k( 107) = ( 0.3000000 -0.1775681 0.0282660), wk = 0.0030769 k( 108) = ( 0.2900000 -0.1716492 0.0273238), wk = 0.0030769 k( 109) = ( 0.2800000 -0.1657302 0.0263816), wk = 0.0030769 k( 110) = ( 0.2700000 -0.1598113 0.0254394), wk = 0.0030769 k( 111) = ( 0.2600000 -0.1538923 0.0244972), wk = 0.0030769 k( 112) = ( 0.2500000 -0.1479734 0.0235550), wk = 0.0030769 k( 113) = ( 0.2400000 -0.1420545 0.0226128), wk = 0.0030769 k( 114) = ( 0.2300000 -0.1361355 0.0216706), wk = 0.0030769 k( 115) = ( 0.2200000 -0.1302166 0.0207284), wk = 0.0030769 k( 116) = ( 0.2100000 -0.1242977 0.0197862), wk = 0.0030769 k( 117) = ( 0.2000000 -0.1183787 0.0188440), wk = 0.0030769 k( 118) = ( 0.1900000 -0.1124598 0.0179018), wk = 0.0030769 k( 119) = ( 0.1800000 -0.1065409 0.0169596), wk = 0.0030769 k( 120) = ( 0.1700000 -0.1006219 0.0160174), wk = 0.0030769 k( 121) = ( 0.1600000 -0.0947030 0.0150752), wk = 0.0030769 k( 122) = ( 0.1500000 -0.0887840 0.0141330), wk = 0.0030769 k( 123) = ( 0.1400000 -0.0828651 0.0131908), wk = 0.0030769 k( 124) = ( 0.1300000 -0.0769462 0.0122486), wk = 0.0030769 k( 125) = ( 0.1200000 -0.0710272 0.0113064), wk = 0.0030769 k( 126) = ( 0.1100000 -0.0651083 0.0103642), wk = 0.0030769 k( 127) = ( 0.1000000 -0.0591894 0.0094220), wk = 0.0030769 k( 128) = ( 0.0900000 -0.0532704 0.0084798), wk = 0.0030769 k( 129) = ( 0.0800000 -0.0473515 0.0075376), wk = 0.0030769 k( 130) = ( 0.0700000 -0.0414326 0.0065954), wk = 0.0030769 k( 131) = ( 0.0600000 -0.0355136 0.0056532), wk = 0.0030769 k( 132) = ( 0.0500000 -0.0295947 0.0047110), wk = 0.0030769 k( 133) = ( 0.0400000 -0.0236757 0.0037688), wk = 0.0030769 k( 134) = ( 0.0300000 -0.0177568 0.0028266), wk = 0.0030769 k( 135) = ( 0.0200000 -0.0118379 0.0018844), wk = 0.0030769 k( 136) = ( 0.0100000 -0.0059189 0.0009422), wk = 0.0030769 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 139) = ( -0.0106383 -0.0021779 0.0046268), wk = 0.0030769 k( 140) = ( -0.0212766 -0.0043559 0.0092535), wk = 0.0030769 k( 141) = ( -0.0319149 -0.0065338 0.0138803), wk = 0.0030769 k( 142) = ( -0.0425532 -0.0087117 0.0185071), wk = 0.0030769 k( 143) = ( -0.0531915 -0.0108896 0.0231338), wk = 0.0030769 k( 144) = ( -0.0638298 -0.0130675 0.0277606), wk = 0.0030769 k( 145) = ( -0.0744681 -0.0152455 0.0323874), wk = 0.0030769 k( 146) = ( -0.0851064 -0.0174234 0.0370141), wk = 0.0030769 k( 147) = ( -0.0957447 -0.0196013 0.0416409), wk = 0.0030769 k( 148) = ( -0.1063830 -0.0217792 0.0462677), wk = 0.0030769 k( 149) = ( -0.1170213 -0.0239572 0.0508944), wk = 0.0030769 k( 150) = ( -0.1276596 -0.0261351 0.0555212), wk = 0.0030769 k( 151) = ( -0.1382979 -0.0283130 0.0601480), wk = 0.0030769 k( 152) = ( -0.1489362 -0.0304909 0.0647747), wk = 0.0030769 k( 153) = ( -0.1595745 -0.0326689 0.0694015), wk = 0.0030769 k( 154) = ( -0.1702128 -0.0348468 0.0740283), wk = 0.0030769 k( 155) = ( -0.1808511 -0.0370247 0.0786550), wk = 0.0030769 k( 156) = ( -0.1914894 -0.0392026 0.0832818), wk = 0.0030769 k( 157) = ( -0.2021277 -0.0413806 0.0879085), wk = 0.0030769 k( 158) = ( -0.2127660 -0.0435585 0.0925353), wk = 0.0030769 k( 159) = ( -0.2234043 -0.0457364 0.0971621), wk = 0.0030769 k( 160) = ( -0.2340425 -0.0479143 0.1017888), wk = 0.0030769 k( 161) = ( -0.2446809 -0.0500923 0.1064156), wk = 0.0030769 k( 162) = ( -0.2553191 -0.0522702 0.1110424), wk = 0.0030769 k( 163) = ( -0.2659574 -0.0544481 0.1156691), wk = 0.0030769 k( 164) = ( -0.2765957 -0.0566260 0.1202959), wk = 0.0030769 k( 165) = ( -0.2872340 -0.0588040 0.1249227), wk = 0.0030769 k( 166) = ( -0.2978723 -0.0609819 0.1295494), wk = 0.0030769 k( 167) = ( -0.3085106 -0.0631598 0.1341762), wk = 0.0030769 k( 168) = ( -0.3191489 -0.0653377 0.1388030), wk = 0.0030769 k( 169) = ( -0.3297872 -0.0675157 0.1434297), wk = 0.0030769 k( 170) = ( -0.3404255 -0.0696936 0.1480565), wk = 0.0030769 k( 171) = ( -0.3510638 -0.0718715 0.1526833), wk = 0.0030769 k( 172) = ( -0.3617021 -0.0740494 0.1573100), wk = 0.0030769 k( 173) = ( -0.3723404 -0.0762274 0.1619368), wk = 0.0030769 k( 174) = ( -0.3829787 -0.0784053 0.1665636), wk = 0.0030769 k( 175) = ( -0.3936170 -0.0805832 0.1711903), wk = 0.0030769 k( 176) = ( -0.4042553 -0.0827611 0.1758171), wk = 0.0030769 k( 177) = ( -0.4148936 -0.0849391 0.1804439), wk = 0.0030769 k( 178) = ( -0.4255319 -0.0871170 0.1850706), wk = 0.0030769 k( 179) = ( -0.4361702 -0.0892949 0.1896974), wk = 0.0030769 k( 180) = ( -0.4468085 -0.0914728 0.1943242), wk = 0.0030769 k( 181) = ( -0.4574468 -0.0936508 0.1989509), wk = 0.0030769 k( 182) = ( -0.4680851 -0.0958287 0.2035777), wk = 0.0030769 k( 183) = ( -0.4787234 -0.0980066 0.2082045), wk = 0.0030769 k( 184) = ( -0.4893617 -0.1001845 0.2128312), wk = 0.0030769 k( 185) = ( -0.5000000 -0.1023625 0.2174580), wk = 0.0030769 k( 186) = ( -0.5000000 -0.5006717 0.0555916), wk = 0.0030769 k( 187) = ( -0.4916667 -0.4923272 0.0546651), wk = 0.0030769 k( 188) = ( -0.4833333 -0.4839827 0.0537385), wk = 0.0030769 k( 189) = ( -0.4750000 -0.4756382 0.0528120), wk = 0.0030769 k( 190) = ( -0.4666667 -0.4672936 0.0518855), wk = 0.0030769 k( 191) = ( -0.4583333 -0.4589491 0.0509590), wk = 0.0030769 k( 192) = ( -0.4500000 -0.4506046 0.0500324), wk = 0.0030769 k( 193) = ( -0.4416667 -0.4422600 0.0491059), wk = 0.0030769 k( 194) = ( -0.4333333 -0.4339155 0.0481794), wk = 0.0030769 k( 195) = ( -0.4250000 -0.4255710 0.0472529), wk = 0.0030769 k( 196) = ( -0.4166667 -0.4172265 0.0463263), wk = 0.0030769 k( 197) = ( -0.4083333 -0.4088819 0.0453998), wk = 0.0030769 k( 198) = ( -0.4000000 -0.4005374 0.0444733), wk = 0.0030769 k( 199) = ( -0.3916667 -0.3921929 0.0435467), wk = 0.0030769 k( 200) = ( -0.3833333 -0.3838483 0.0426202), wk = 0.0030769 k( 201) = ( -0.3750000 -0.3755038 0.0416937), wk = 0.0030769 k( 202) = ( -0.3666667 -0.3671593 0.0407672), wk = 0.0030769 k( 203) = ( -0.3583333 -0.3588147 0.0398406), wk = 0.0030769 k( 204) = ( -0.3500000 -0.3504702 0.0389141), wk = 0.0030769 k( 205) = ( -0.3416667 -0.3421257 0.0379876), wk = 0.0030769 k( 206) = ( -0.3333333 -0.3337812 0.0370611), wk = 0.0030769 k( 207) = ( -0.3250000 -0.3254366 0.0361345), wk = 0.0030769 k( 208) = ( -0.3166667 -0.3170921 0.0352080), wk = 0.0030769 k( 209) = ( -0.3083333 -0.3087476 0.0342815), wk = 0.0030769 k( 210) = ( -0.3000000 -0.3004030 0.0333550), wk = 0.0030769 k( 211) = ( -0.2916667 -0.2920585 0.0324284), wk = 0.0030769 k( 212) = ( -0.2833333 -0.2837140 0.0315019), wk = 0.0030769 k( 213) = ( -0.2750000 -0.2753695 0.0305754), wk = 0.0030769 k( 214) = ( -0.2666667 -0.2670249 0.0296488), wk = 0.0030769 k( 215) = ( -0.2583333 -0.2586804 0.0287223), wk = 0.0030769 k( 216) = ( -0.2500000 -0.2503359 0.0277958), wk = 0.0030769 k( 217) = ( -0.2416667 -0.2419913 0.0268693), wk = 0.0030769 k( 218) = ( -0.2333333 -0.2336468 0.0259427), wk = 0.0030769 k( 219) = ( -0.2250000 -0.2253023 0.0250162), wk = 0.0030769 k( 220) = ( -0.2166667 -0.2169578 0.0240897), wk = 0.0030769 k( 221) = ( -0.2083333 -0.2086132 0.0231632), wk = 0.0030769 k( 222) = ( -0.2000000 -0.2002687 0.0222366), wk = 0.0030769 k( 223) = ( -0.1916667 -0.1919242 0.0213101), wk = 0.0030769 k( 224) = ( -0.1833333 -0.1835796 0.0203836), wk = 0.0030769 k( 225) = ( -0.1750000 -0.1752351 0.0194571), wk = 0.0030769 k( 226) = ( -0.1666667 -0.1668906 0.0185305), wk = 0.0030769 k( 227) = ( -0.1583333 -0.1585460 0.0176040), wk = 0.0030769 k( 228) = ( -0.1500000 -0.1502015 0.0166775), wk = 0.0030769 k( 229) = ( -0.1416667 -0.1418570 0.0157510), wk = 0.0030769 k( 230) = ( -0.1333333 -0.1335125 0.0148244), wk = 0.0030769 k( 231) = ( -0.1250000 -0.1251679 0.0138979), wk = 0.0030769 k( 232) = ( -0.1166667 -0.1168234 0.0129714), wk = 0.0030769 k( 233) = ( -0.1083333 -0.1084789 0.0120448), wk = 0.0030769 k( 234) = ( -0.1000000 -0.1001343 0.0111183), wk = 0.0030769 k( 235) = ( -0.0916667 -0.0917898 0.0101918), wk = 0.0030769 k( 236) = ( -0.0833333 -0.0834453 0.0092653), wk = 0.0030769 k( 237) = ( -0.0750000 -0.0751008 0.0083387), wk = 0.0030769 k( 238) = ( -0.0666667 -0.0667562 0.0074122), wk = 0.0030769 k( 239) = ( -0.0583333 -0.0584117 0.0064857), wk = 0.0030769 k( 240) = ( -0.0500000 -0.0500672 0.0055592), wk = 0.0030769 k( 241) = ( -0.0416667 -0.0417226 0.0046326), wk = 0.0030769 k( 242) = ( -0.0333333 -0.0333781 0.0037061), wk = 0.0030769 k( 243) = ( -0.0250000 -0.0250336 0.0027796), wk = 0.0030769 k( 244) = ( -0.0166667 -0.0166891 0.0018531), wk = 0.0030769 k( 245) = ( -0.0083333 -0.0083445 0.0009265), wk = 0.0030769 k( 246) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 247) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 248) = ( 0.0000000 0.0000000 0.0118454), wk = 0.0030769 k( 249) = ( 0.0000000 0.0000000 0.0236908), wk = 0.0030769 k( 250) = ( 0.0000000 0.0000000 0.0355362), wk = 0.0030769 k( 251) = ( 0.0000000 0.0000000 0.0473816), wk = 0.0030769 k( 252) = ( 0.0000000 0.0000000 0.0592270), wk = 0.0030769 k( 253) = ( 0.0000000 0.0000000 0.0710724), wk = 0.0030769 k( 254) = ( 0.0000000 0.0000000 0.0829178), wk = 0.0030769 k( 255) = ( 0.0000000 0.0000000 0.0947632), wk = 0.0030769 k( 256) = ( 0.0000000 0.0000000 0.1066086), wk = 0.0030769 k( 257) = ( 0.0000000 0.0000000 0.1184540), wk = 0.0030769 k( 258) = ( 0.0000000 0.0000000 0.1302994), wk = 0.0030769 k( 259) = ( 0.0000000 0.0000000 0.1421448), wk = 0.0030769 k( 260) = ( 0.0000000 0.0000000 0.1539902), wk = 0.0030769 k( 261) = ( 0.0000000 0.0000000 0.1658356), wk = 0.0030769 k( 262) = ( 0.0000000 0.0000000 0.1776810), wk = 0.0030769 k( 263) = ( 0.0000000 0.0000000 0.1895264), wk = 0.0030769 k( 264) = ( 0.0000000 0.0000000 0.2013718), wk = 0.0030769 k( 265) = ( 0.0000000 0.0000000 0.2132172), wk = 0.0030769 k( 266) = ( 0.0000000 0.0000000 0.2250626), wk = 0.0030769 k( 267) = ( 0.0000000 0.0000000 0.2369080), wk = 0.0030769 k( 268) = ( 0.0000000 0.0000000 0.2487533), wk = 0.0030769 k( 269) = ( 0.0000000 0.0000000 0.2605987), wk = 0.0030769 k( 270) = ( 0.0000000 0.0000000 0.2724441), wk = 0.0030769 k( 271) = ( 0.0000000 0.0000000 0.2842895), wk = 0.0030769 k( 272) = ( 0.0000000 0.0000000 0.2961349), wk = 0.0030769 k( 273) = ( 0.0000000 0.0000000 0.3079803), wk = 0.0030769 k( 274) = ( 0.0000000 0.0000000 0.3198257), wk = 0.0030769 k( 275) = ( 0.0000000 0.0000000 0.3316711), wk = 0.0030769 k( 276) = ( 0.0000000 0.0000000 0.3435165), wk = 0.0030769 k( 277) = ( 0.0000000 0.0000000 0.3553619), wk = 0.0030769 k( 278) = ( 0.0000000 0.0000000 0.3672073), wk = 0.0030769 k( 279) = ( 0.0000000 0.0000000 0.3790527), wk = 0.0030769 k( 280) = ( 0.0000000 0.0000000 0.3908981), wk = 0.0030769 k( 281) = ( 0.0000000 0.0000000 0.4027435), wk = 0.0030769 k( 282) = ( 0.0000000 0.0000000 0.4145889), wk = 0.0030769 k( 283) = ( 0.0000000 0.0000000 0.4264343), wk = 0.0030769 k( 284) = ( 0.0000000 -0.3983093 0.2645679), wk = 0.0030769 k( 285) = ( 0.0000000 -0.3885944 0.2581150), wk = 0.0030769 k( 286) = ( 0.0000000 -0.3788796 0.2516622), wk = 0.0030769 k( 287) = ( 0.0000000 -0.3691647 0.2452093), wk = 0.0030769 k( 288) = ( 0.0000000 -0.3594498 0.2387564), wk = 0.0030769 k( 289) = ( 0.0000000 -0.3497350 0.2323035), wk = 0.0030769 k( 290) = ( 0.0000000 -0.3400201 0.2258507), wk = 0.0030769 k( 291) = ( 0.0000000 -0.3303053 0.2193978), wk = 0.0030769 k( 292) = ( 0.0000000 -0.3205904 0.2129449), wk = 0.0030769 k( 293) = ( 0.0000000 -0.3108755 0.2064920), wk = 0.0030769 k( 294) = ( 0.0000000 -0.3011607 0.2000392), wk = 0.0030769 k( 295) = ( 0.0000000 -0.2914458 0.1935863), wk = 0.0030769 k( 296) = ( 0.0000000 -0.2817310 0.1871334), wk = 0.0030769 k( 297) = ( 0.0000000 -0.2720161 0.1806805), wk = 0.0030769 k( 298) = ( 0.0000000 -0.2623012 0.1742276), wk = 0.0030769 k( 299) = ( 0.0000000 -0.2525864 0.1677748), wk = 0.0030769 k( 300) = ( 0.0000000 -0.2428715 0.1613219), wk = 0.0030769 k( 301) = ( 0.0000000 -0.2331567 0.1548690), wk = 0.0030769 k( 302) = ( 0.0000000 -0.2234418 0.1484161), wk = 0.0030769 k( 303) = ( 0.0000000 -0.2137269 0.1419633), wk = 0.0030769 k( 304) = ( 0.0000000 -0.2040121 0.1355104), wk = 0.0030769 k( 305) = ( 0.0000000 -0.1942972 0.1290575), wk = 0.0030769 k( 306) = ( 0.0000000 -0.1845824 0.1226046), wk = 0.0030769 k( 307) = ( 0.0000000 -0.1748675 0.1161518), wk = 0.0030769 k( 308) = ( 0.0000000 -0.1651526 0.1096989), wk = 0.0030769 k( 309) = ( 0.0000000 -0.1554378 0.1032460), wk = 0.0030769 k( 310) = ( 0.0000000 -0.1457229 0.0967931), wk = 0.0030769 k( 311) = ( 0.0000000 -0.1360080 0.0903403), wk = 0.0030769 k( 312) = ( 0.0000000 -0.1262932 0.0838874), wk = 0.0030769 k( 313) = ( 0.0000000 -0.1165783 0.0774345), wk = 0.0030769 k( 314) = ( 0.0000000 -0.1068635 0.0709816), wk = 0.0030769 k( 315) = ( 0.0000000 -0.0971486 0.0645288), wk = 0.0030769 k( 316) = ( 0.0000000 -0.0874337 0.0580759), wk = 0.0030769 k( 317) = ( 0.0000000 -0.0777189 0.0516230), wk = 0.0030769 k( 318) = ( 0.0000000 -0.0680040 0.0451701), wk = 0.0030769 k( 319) = ( 0.0000000 -0.0582892 0.0387173), wk = 0.0030769 k( 320) = ( 0.0000000 -0.0485743 0.0322644), wk = 0.0030769 k( 321) = ( 0.0000000 -0.0388594 0.0258115), wk = 0.0030769 k( 322) = ( 0.0000000 -0.0291446 0.0193586), wk = 0.0030769 k( 323) = ( 0.0000000 -0.0194297 0.0129057), wk = 0.0030769 k( 324) = ( 0.0000000 -0.0097149 0.0064529), wk = 0.0030769 k( 325) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 cryst. coord. k( 1) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 -0.4864865 0.0000000), wk = 0.0030769 k( 3) = ( 0.0000000 -0.4729730 -0.0000000), wk = 0.0030769 k( 4) = ( 0.0000000 -0.4594595 -0.0000000), wk = 0.0030769 k( 5) = ( 0.0000000 -0.4459459 -0.0000000), wk = 0.0030769 k( 6) = ( 0.0000000 -0.4324324 -0.0000000), wk = 0.0030769 k( 7) = ( 0.0000000 -0.4189189 -0.0000000), wk = 0.0030769 k( 8) = ( 0.0000000 -0.4054054 0.0000000), wk = 0.0030769 k( 9) = ( 0.0000000 -0.3918919 -0.0000000), wk = 0.0030769 k( 10) = ( 0.0000000 -0.3783784 -0.0000000), wk = 0.0030769 k( 11) = ( 0.0000000 -0.3648649 -0.0000000), wk = 0.0030769 k( 12) = ( 0.0000000 -0.3513514 -0.0000000), wk = 0.0030769 k( 13) = ( 0.0000000 -0.3378378 0.0000000), wk = 0.0030769 k( 14) = ( 0.0000000 -0.3243243 -0.0000000), wk = 0.0030769 k( 15) = ( 0.0000000 -0.3108108 -0.0000000), wk = 0.0030769 k( 16) = ( 0.0000000 -0.2972973 0.0000000), wk = 0.0030769 k( 17) = ( 0.0000000 -0.2837838 -0.0000000), wk = 0.0030769 k( 18) = ( 0.0000000 -0.2702703 0.0000000), wk = 0.0030769 k( 19) = ( 0.0000000 -0.2567568 -0.0000000), wk = 0.0030769 k( 20) = ( 0.0000000 -0.2432432 0.0000000), wk = 0.0030769 k( 21) = ( 0.0000000 -0.2297297 -0.0000000), wk = 0.0030769 k( 22) = ( 0.0000000 -0.2162162 0.0000000), wk = 0.0030769 k( 23) = ( 0.0000000 -0.2027027 0.0000000), wk = 0.0030769 k( 24) = ( 0.0000000 -0.1891892 -0.0000000), wk = 0.0030769 k( 25) = ( 0.0000000 -0.1756757 -0.0000000), wk = 0.0030769 k( 26) = ( 0.0000000 -0.1621622 -0.0000000), wk = 0.0030769 k( 27) = ( 0.0000000 -0.1486486 0.0000000), wk = 0.0030769 k( 28) = ( 0.0000000 -0.1351351 -0.0000000), wk = 0.0030769 k( 29) = ( 0.0000000 -0.1216216 0.0000000), wk = 0.0030769 k( 30) = ( 0.0000000 -0.1081081 0.0000000), wk = 0.0030769 k( 31) = ( 0.0000000 -0.0945946 0.0000000), wk = 0.0030769 k( 32) = ( 0.0000000 -0.0810811 -0.0000000), wk = 0.0030769 k( 33) = ( 0.0000000 -0.0675676 -0.0000000), wk = 0.0030769 k( 34) = ( 0.0000000 -0.0540540 -0.0000000), wk = 0.0030769 k( 35) = ( 0.0000000 -0.0405405 -0.0000000), wk = 0.0030769 k( 36) = ( 0.0000000 -0.0270270 0.0000000), wk = 0.0030769 k( 37) = ( 0.0000000 -0.0135135 0.0000000), wk = 0.0030769 k( 38) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 39) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 40) = ( 0.0106383 0.0000000 -0.0000000), wk = 0.0030769 k( 41) = ( 0.0212766 0.0000000 -0.0000000), wk = 0.0030769 k( 42) = ( 0.0319149 0.0000000 0.0000000), wk = 0.0030769 k( 43) = ( 0.0425532 0.0000000 -0.0000000), wk = 0.0030769 k( 44) = ( 0.0531915 0.0000000 0.0000000), wk = 0.0030769 k( 45) = ( 0.0638298 0.0000000 0.0000000), wk = 0.0030769 k( 46) = ( 0.0744681 0.0000000 -0.0000000), wk = 0.0030769 k( 47) = ( 0.0851064 0.0000000 -0.0000000), wk = 0.0030769 k( 48) = ( 0.0957447 0.0000000 -0.0000000), wk = 0.0030769 k( 49) = ( 0.1063830 0.0000000 0.0000000), wk = 0.0030769 k( 50) = ( 0.1170213 0.0000000 -0.0000000), wk = 0.0030769 k( 51) = ( 0.1276596 0.0000000 0.0000000), wk = 0.0030769 k( 52) = ( 0.1382979 0.0000000 -0.0000000), wk = 0.0030769 k( 53) = ( 0.1489362 0.0000000 0.0000000), wk = 0.0030769 k( 54) = ( 0.1595745 0.0000000 0.0000000), wk = 0.0030769 k( 55) = ( 0.1702128 -0.0000000 -0.0000000), wk = 0.0030769 k( 56) = ( 0.1808511 0.0000000 -0.0000000), wk = 0.0030769 k( 57) = ( 0.1914894 0.0000000 -0.0000000), wk = 0.0030769 k( 58) = ( 0.2021277 0.0000000 -0.0000000), wk = 0.0030769 k( 59) = ( 0.2127660 0.0000000 0.0000000), wk = 0.0030769 k( 60) = ( 0.2234043 0.0000000 0.0000000), wk = 0.0030769 k( 61) = ( 0.2340425 0.0000000 -0.0000000), wk = 0.0030769 k( 62) = ( 0.2446809 0.0000000 -0.0000000), wk = 0.0030769 k( 63) = ( 0.2553191 0.0000000 -0.0000000), wk = 0.0030769 k( 64) = ( 0.2659574 0.0000000 0.0000000), wk = 0.0030769 k( 65) = ( 0.2765957 0.0000000 -0.0000000), wk = 0.0030769 k( 66) = ( 0.2872340 0.0000000 -0.0000000), wk = 0.0030769 k( 67) = ( 0.2978723 0.0000000 0.0000000), wk = 0.0030769 k( 68) = ( 0.3085106 0.0000000 0.0000000), wk = 0.0030769 k( 69) = ( 0.3191489 0.0000000 0.0000000), wk = 0.0030769 k( 70) = ( 0.3297872 0.0000000 -0.0000000), wk = 0.0030769 k( 71) = ( 0.3404255 0.0000000 -0.0000000), wk = 0.0030769 k( 72) = ( 0.3510638 0.0000000 -0.0000000), wk = 0.0030769 k( 73) = ( 0.3617021 0.0000000 -0.0000000), wk = 0.0030769 k( 74) = ( 0.3723404 -0.0000000 -0.0000000), wk = 0.0030769 k( 75) = ( 0.3829787 0.0000000 -0.0000000), wk = 0.0030769 k( 76) = ( 0.3936170 0.0000000 -0.0000000), wk = 0.0030769 k( 77) = ( 0.4042553 0.0000000 -0.0000000), wk = 0.0030769 k( 78) = ( 0.4148936 0.0000000 -0.0000000), wk = 0.0030769 k( 79) = ( 0.4255319 0.0000000 -0.0000000), wk = 0.0030769 k( 80) = ( 0.4361702 0.0000000 -0.0000000), wk = 0.0030769 k( 81) = ( 0.4468085 0.0000000 -0.0000000), wk = 0.0030769 k( 82) = ( 0.4574468 0.0000000 -0.0000000), wk = 0.0030769 k( 83) = ( 0.4680851 0.0000000 -0.0000000), wk = 0.0030769 k( 84) = ( 0.4787234 0.0000000 -0.0000000), wk = 0.0030769 k( 85) = ( 0.4893617 0.0000000 -0.0000000), wk = 0.0030769 k( 86) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030769 k( 87) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0030769 k( 88) = ( 0.4900000 -0.4900000 0.0000000), wk = 0.0030769 k( 89) = ( 0.4800000 -0.4800000 -0.0000000), wk = 0.0030769 k( 90) = ( 0.4700000 -0.4700000 -0.0000000), wk = 0.0030769 k( 91) = ( 0.4600000 -0.4600000 -0.0000000), wk = 0.0030769 k( 92) = ( 0.4500000 -0.4500000 0.0000000), wk = 0.0030769 k( 93) = ( 0.4400000 -0.4400000 -0.0000000), wk = 0.0030769 k( 94) = ( 0.4300000 -0.4300000 -0.0000000), wk = 0.0030769 k( 95) = ( 0.4200000 -0.4200000 -0.0000000), wk = 0.0030769 k( 96) = ( 0.4100000 -0.4100000 -0.0000000), wk = 0.0030769 k( 97) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0030769 k( 98) = ( 0.3900000 -0.3900000 -0.0000000), wk = 0.0030769 k( 99) = ( 0.3800000 -0.3800000 -0.0000000), wk = 0.0030769 k( 100) = ( 0.3700000 -0.3700000 0.0000000), wk = 0.0030769 k( 101) = ( 0.3600000 -0.3600000 0.0000000), wk = 0.0030769 k( 102) = ( 0.3500000 -0.3500000 -0.0000000), wk = 0.0030769 k( 103) = ( 0.3400000 -0.3400000 -0.0000000), wk = 0.0030769 k( 104) = ( 0.3300000 -0.3300000 -0.0000000), wk = 0.0030769 k( 105) = ( 0.3200000 -0.3200000 -0.0000000), wk = 0.0030769 k( 106) = ( 0.3100000 -0.3100000 -0.0000000), wk = 0.0030769 k( 107) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0030769 k( 108) = ( 0.2900000 -0.2900000 -0.0000000), wk = 0.0030769 k( 109) = ( 0.2800000 -0.2800000 -0.0000000), wk = 0.0030769 k( 110) = ( 0.2700000 -0.2700000 -0.0000000), wk = 0.0030769 k( 111) = ( 0.2600000 -0.2600000 -0.0000000), wk = 0.0030769 k( 112) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0030769 k( 113) = ( 0.2400000 -0.2400000 -0.0000000), wk = 0.0030769 k( 114) = ( 0.2300000 -0.2300000 -0.0000000), wk = 0.0030769 k( 115) = ( 0.2200000 -0.2200000 -0.0000000), wk = 0.0030769 k( 116) = ( 0.2100000 -0.2100000 -0.0000000), wk = 0.0030769 k( 117) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0030769 k( 118) = ( 0.1900000 -0.1900000 -0.0000000), wk = 0.0030769 k( 119) = ( 0.1800000 -0.1800000 0.0000000), wk = 0.0030769 k( 120) = ( 0.1700000 -0.1700000 -0.0000000), wk = 0.0030769 k( 121) = ( 0.1600000 -0.1600000 -0.0000000), wk = 0.0030769 k( 122) = ( 0.1500000 -0.1500000 -0.0000000), wk = 0.0030769 k( 123) = ( 0.1400000 -0.1400000 -0.0000000), wk = 0.0030769 k( 124) = ( 0.1300000 -0.1300000 -0.0000000), wk = 0.0030769 k( 125) = ( 0.1200000 -0.1200000 -0.0000000), wk = 0.0030769 k( 126) = ( 0.1100000 -0.1100000 -0.0000000), wk = 0.0030769 k( 127) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0030769 k( 128) = ( 0.0900000 -0.0900000 0.0000000), wk = 0.0030769 k( 129) = ( 0.0800000 -0.0800000 -0.0000000), wk = 0.0030769 k( 130) = ( 0.0700000 -0.0700000 -0.0000000), wk = 0.0030769 k( 131) = ( 0.0600000 -0.0600000 -0.0000000), wk = 0.0030769 k( 132) = ( 0.0500000 -0.0500000 -0.0000000), wk = 0.0030769 k( 133) = ( 0.0400000 -0.0400000 -0.0000000), wk = 0.0030769 k( 134) = ( 0.0300000 -0.0300000 -0.0000000), wk = 0.0030769 k( 135) = ( 0.0200000 -0.0200000 -0.0000000), wk = 0.0030769 k( 136) = ( 0.0100000 -0.0100000 -0.0000000), wk = 0.0030769 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 139) = ( -0.0106383 -0.0000000 0.0106383), wk = 0.0030769 k( 140) = ( -0.0212766 -0.0000000 0.0212766), wk = 0.0030769 k( 141) = ( -0.0319149 -0.0000000 0.0319149), wk = 0.0030769 k( 142) = ( -0.0425532 -0.0000000 0.0425532), wk = 0.0030769 k( 143) = ( -0.0531915 -0.0000000 0.0531915), wk = 0.0030769 k( 144) = ( -0.0638298 -0.0000000 0.0638298), wk = 0.0030769 k( 145) = ( -0.0744681 -0.0000000 0.0744681), wk = 0.0030769 k( 146) = ( -0.0851064 -0.0000000 0.0851064), wk = 0.0030769 k( 147) = ( -0.0957447 -0.0000000 0.0957447), wk = 0.0030769 k( 148) = ( -0.1063830 -0.0000000 0.1063830), wk = 0.0030769 k( 149) = ( -0.1170213 -0.0000000 0.1170213), wk = 0.0030769 k( 150) = ( -0.1276596 -0.0000000 0.1276596), wk = 0.0030769 k( 151) = ( -0.1382979 -0.0000000 0.1382979), wk = 0.0030769 k( 152) = ( -0.1489362 -0.0000000 0.1489362), wk = 0.0030769 k( 153) = ( -0.1595745 -0.0000000 0.1595745), wk = 0.0030769 k( 154) = ( -0.1702128 0.0000000 0.1702128), wk = 0.0030769 k( 155) = ( -0.1808511 -0.0000000 0.1808511), wk = 0.0030769 k( 156) = ( -0.1914894 -0.0000000 0.1914894), wk = 0.0030769 k( 157) = ( -0.2021277 -0.0000000 0.2021277), wk = 0.0030769 k( 158) = ( -0.2127660 -0.0000000 0.2127660), wk = 0.0030769 k( 159) = ( -0.2234043 -0.0000000 0.2234043), wk = 0.0030769 k( 160) = ( -0.2340425 -0.0000000 0.2340426), wk = 0.0030769 k( 161) = ( -0.2446809 -0.0000000 0.2446809), wk = 0.0030769 k( 162) = ( -0.2553191 -0.0000000 0.2553191), wk = 0.0030769 k( 163) = ( -0.2659574 -0.0000000 0.2659574), wk = 0.0030769 k( 164) = ( -0.2765957 -0.0000000 0.2765957), wk = 0.0030769 k( 165) = ( -0.2872340 -0.0000000 0.2872340), wk = 0.0030769 k( 166) = ( -0.2978723 -0.0000000 0.2978723), wk = 0.0030769 k( 167) = ( -0.3085106 -0.0000000 0.3085106), wk = 0.0030769 k( 168) = ( -0.3191489 -0.0000000 0.3191489), wk = 0.0030769 k( 169) = ( -0.3297872 -0.0000000 0.3297872), wk = 0.0030769 k( 170) = ( -0.3404255 -0.0000000 0.3404255), wk = 0.0030769 k( 171) = ( -0.3510638 -0.0000000 0.3510638), wk = 0.0030769 k( 172) = ( -0.3617021 -0.0000000 0.3617021), wk = 0.0030769 k( 173) = ( -0.3723404 0.0000000 0.3723404), wk = 0.0030769 k( 174) = ( -0.3829787 -0.0000000 0.3829787), wk = 0.0030769 k( 175) = ( -0.3936170 -0.0000000 0.3936170), wk = 0.0030769 k( 176) = ( -0.4042553 -0.0000000 0.4042553), wk = 0.0030769 k( 177) = ( -0.4148936 -0.0000000 0.4148936), wk = 0.0030769 k( 178) = ( -0.4255319 -0.0000000 0.4255319), wk = 0.0030769 k( 179) = ( -0.4361702 -0.0000000 0.4361702), wk = 0.0030769 k( 180) = ( -0.4468085 -0.0000000 0.4468085), wk = 0.0030769 k( 181) = ( -0.4574468 -0.0000000 0.4574468), wk = 0.0030769 k( 182) = ( -0.4680851 -0.0000000 0.4680851), wk = 0.0030769 k( 183) = ( -0.4787234 -0.0000000 0.4787234), wk = 0.0030769 k( 184) = ( -0.4893617 -0.0000000 0.4893617), wk = 0.0030769 k( 185) = ( -0.5000000 -0.0000000 0.5000000), wk = 0.0030769 k( 186) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0030769 k( 187) = ( -0.4916667 -0.4916667 0.4916667), wk = 0.0030769 k( 188) = ( -0.4833333 -0.4833333 0.4833333), wk = 0.0030769 k( 189) = ( -0.4750000 -0.4750000 0.4750000), wk = 0.0030769 k( 190) = ( -0.4666667 -0.4666667 0.4666667), wk = 0.0030769 k( 191) = ( -0.4583333 -0.4583333 0.4583333), wk = 0.0030769 k( 192) = ( -0.4500000 -0.4500000 0.4500000), wk = 0.0030769 k( 193) = ( -0.4416667 -0.4416667 0.4416667), wk = 0.0030769 k( 194) = ( -0.4333333 -0.4333333 0.4333333), wk = 0.0030769 k( 195) = ( -0.4250000 -0.4250000 0.4250000), wk = 0.0030769 k( 196) = ( -0.4166667 -0.4166667 0.4166667), wk = 0.0030769 k( 197) = ( -0.4083333 -0.4083333 0.4083333), wk = 0.0030769 k( 198) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0030769 k( 199) = ( -0.3916667 -0.3916667 0.3916667), wk = 0.0030769 k( 200) = ( -0.3833333 -0.3833333 0.3833333), wk = 0.0030769 k( 201) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0030769 k( 202) = ( -0.3666667 -0.3666667 0.3666667), wk = 0.0030769 k( 203) = ( -0.3583333 -0.3583333 0.3583333), wk = 0.0030769 k( 204) = ( -0.3500000 -0.3500000 0.3500000), wk = 0.0030769 k( 205) = ( -0.3416667 -0.3416667 0.3416667), wk = 0.0030769 k( 206) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0030769 k( 207) = ( -0.3250000 -0.3250000 0.3250000), wk = 0.0030769 k( 208) = ( -0.3166667 -0.3166667 0.3166667), wk = 0.0030769 k( 209) = ( -0.3083333 -0.3083333 0.3083333), wk = 0.0030769 k( 210) = ( -0.3000000 -0.3000000 0.3000000), wk = 0.0030769 k( 211) = ( -0.2916667 -0.2916667 0.2916667), wk = 0.0030769 k( 212) = ( -0.2833333 -0.2833333 0.2833333), wk = 0.0030769 k( 213) = ( -0.2750000 -0.2750000 0.2750000), wk = 0.0030769 k( 214) = ( -0.2666667 -0.2666667 0.2666667), wk = 0.0030769 k( 215) = ( -0.2583333 -0.2583333 0.2583333), wk = 0.0030769 k( 216) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0030769 k( 217) = ( -0.2416667 -0.2416667 0.2416667), wk = 0.0030769 k( 218) = ( -0.2333333 -0.2333333 0.2333333), wk = 0.0030769 k( 219) = ( -0.2250000 -0.2250000 0.2250000), wk = 0.0030769 k( 220) = ( -0.2166667 -0.2166667 0.2166667), wk = 0.0030769 k( 221) = ( -0.2083333 -0.2083333 0.2083333), wk = 0.0030769 k( 222) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0030769 k( 223) = ( -0.1916667 -0.1916667 0.1916667), wk = 0.0030769 k( 224) = ( -0.1833333 -0.1833333 0.1833333), wk = 0.0030769 k( 225) = ( -0.1750000 -0.1750000 0.1750000), wk = 0.0030769 k( 226) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0030769 k( 227) = ( -0.1583333 -0.1583333 0.1583333), wk = 0.0030769 k( 228) = ( -0.1500000 -0.1500000 0.1500000), wk = 0.0030769 k( 229) = ( -0.1416667 -0.1416667 0.1416667), wk = 0.0030769 k( 230) = ( -0.1333333 -0.1333333 0.1333333), wk = 0.0030769 k( 231) = ( -0.1250000 -0.1250000 0.1250000), wk = 0.0030769 k( 232) = ( -0.1166667 -0.1166667 0.1166667), wk = 0.0030769 k( 233) = ( -0.1083333 -0.1083333 0.1083333), wk = 0.0030769 k( 234) = ( -0.1000000 -0.1000000 0.1000000), wk = 0.0030769 k( 235) = ( -0.0916667 -0.0916667 0.0916667), wk = 0.0030769 k( 236) = ( -0.0833333 -0.0833333 0.0833333), wk = 0.0030769 k( 237) = ( -0.0750000 -0.0750000 0.0750000), wk = 0.0030769 k( 238) = ( -0.0666667 -0.0666667 0.0666667), wk = 0.0030769 k( 239) = ( -0.0583333 -0.0583333 0.0583333), wk = 0.0030769 k( 240) = ( -0.0500000 -0.0500000 0.0500000), wk = 0.0030769 k( 241) = ( -0.0416667 -0.0416667 0.0416667), wk = 0.0030769 k( 242) = ( -0.0333333 -0.0333333 0.0333333), wk = 0.0030769 k( 243) = ( -0.0250000 -0.0250000 0.0250000), wk = 0.0030769 k( 244) = ( -0.0166667 -0.0166667 0.0166667), wk = 0.0030769 k( 245) = ( -0.0083333 -0.0083333 0.0083333), wk = 0.0030769 k( 246) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 247) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 248) = ( 0.0000000 0.0000000 0.0138889), wk = 0.0030769 k( 249) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0030769 k( 250) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030769 k( 251) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0030769 k( 252) = ( 0.0000000 0.0000000 0.0694444), wk = 0.0030769 k( 253) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030769 k( 254) = ( 0.0000000 0.0000000 0.0972222), wk = 0.0030769 k( 255) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0030769 k( 256) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030769 k( 257) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0030769 k( 258) = ( 0.0000000 0.0000000 0.1527778), wk = 0.0030769 k( 259) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030769 k( 260) = ( 0.0000000 0.0000000 0.1805556), wk = 0.0030769 k( 261) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0030769 k( 262) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030769 k( 263) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0030769 k( 264) = ( 0.0000000 0.0000000 0.2361111), wk = 0.0030769 k( 265) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030769 k( 266) = ( 0.0000000 0.0000000 0.2638889), wk = 0.0030769 k( 267) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0030769 k( 268) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030769 k( 269) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0030769 k( 270) = ( 0.0000000 0.0000000 0.3194444), wk = 0.0030769 k( 271) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030769 k( 272) = ( 0.0000000 0.0000000 0.3472222), wk = 0.0030769 k( 273) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0030769 k( 274) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030769 k( 275) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0030769 k( 276) = ( 0.0000000 0.0000000 0.4027778), wk = 0.0030769 k( 277) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030769 k( 278) = ( 0.0000000 0.0000000 0.4305556), wk = 0.0030769 k( 279) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0030769 k( 280) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030769 k( 281) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0030769 k( 282) = ( 0.0000000 0.0000000 0.4861111), wk = 0.0030769 k( 283) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 284) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0030769 k( 285) = ( 0.0000000 -0.4878049 0.4878049), wk = 0.0030769 k( 286) = ( 0.0000000 -0.4756098 0.4756098), wk = 0.0030769 k( 287) = ( 0.0000000 -0.4634146 0.4634146), wk = 0.0030769 k( 288) = ( 0.0000000 -0.4512195 0.4512195), wk = 0.0030769 k( 289) = ( 0.0000000 -0.4390244 0.4390244), wk = 0.0030769 k( 290) = ( 0.0000000 -0.4268293 0.4268293), wk = 0.0030769 k( 291) = ( 0.0000000 -0.4146341 0.4146342), wk = 0.0030769 k( 292) = ( 0.0000000 -0.4024390 0.4024390), wk = 0.0030769 k( 293) = ( 0.0000000 -0.3902439 0.3902439), wk = 0.0030769 k( 294) = ( 0.0000000 -0.3780488 0.3780488), wk = 0.0030769 k( 295) = ( 0.0000000 -0.3658537 0.3658537), wk = 0.0030769 k( 296) = ( 0.0000000 -0.3536585 0.3536585), wk = 0.0030769 k( 297) = ( 0.0000000 -0.3414634 0.3414634), wk = 0.0030769 k( 298) = ( 0.0000000 -0.3292683 0.3292683), wk = 0.0030769 k( 299) = ( 0.0000000 -0.3170732 0.3170732), wk = 0.0030769 k( 300) = ( 0.0000000 -0.3048781 0.3048781), wk = 0.0030769 k( 301) = ( 0.0000000 -0.2926829 0.2926829), wk = 0.0030769 k( 302) = ( 0.0000000 -0.2804878 0.2804878), wk = 0.0030769 k( 303) = ( 0.0000000 -0.2682927 0.2682927), wk = 0.0030769 k( 304) = ( 0.0000000 -0.2560976 0.2560976), wk = 0.0030769 k( 305) = ( 0.0000000 -0.2439024 0.2439024), wk = 0.0030769 k( 306) = ( 0.0000000 -0.2317073 0.2317073), wk = 0.0030769 k( 307) = ( 0.0000000 -0.2195122 0.2195122), wk = 0.0030769 k( 308) = ( 0.0000000 -0.2073171 0.2073171), wk = 0.0030769 k( 309) = ( 0.0000000 -0.1951219 0.1951219), wk = 0.0030769 k( 310) = ( 0.0000000 -0.1829268 0.1829268), wk = 0.0030769 k( 311) = ( 0.0000000 -0.1707317 0.1707317), wk = 0.0030769 k( 312) = ( 0.0000000 -0.1585366 0.1585366), wk = 0.0030769 k( 313) = ( 0.0000000 -0.1463415 0.1463415), wk = 0.0030769 k( 314) = ( 0.0000000 -0.1341463 0.1341463), wk = 0.0030769 k( 315) = ( 0.0000000 -0.1219512 0.1219512), wk = 0.0030769 k( 316) = ( 0.0000000 -0.1097561 0.1097561), wk = 0.0030769 k( 317) = ( 0.0000000 -0.0975610 0.0975610), wk = 0.0030769 k( 318) = ( 0.0000000 -0.0853658 0.0853658), wk = 0.0030769 k( 319) = ( 0.0000000 -0.0731707 0.0731707), wk = 0.0030769 k( 320) = ( 0.0000000 -0.0609756 0.0609756), wk = 0.0030769 k( 321) = ( 0.0000000 -0.0487805 0.0487805), wk = 0.0030769 k( 322) = ( 0.0000000 -0.0365854 0.0365854), wk = 0.0030769 k( 323) = ( 0.0000000 -0.0243902 0.0243902), wk = 0.0030769 k( 324) = ( 0.0000000 -0.0121951 0.0121951), wk = 0.0030769 k( 325) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 Dense grid: 51267 G-vectors FFT dimensions: ( 45, 54, 54) Smooth grid: 21635 G-vectors FFT dimensions: ( 32, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 160, 34) NL pseudopotentials 0.09 Mb ( 80, 74) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1425) G-vector shells 0.01 Mb ( 1384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 160, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.08 Mb ( 74, 2, 34) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./H2CN4.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.3 secs Computing kpt #: 10 total cpu time spent up to now is 4.6 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.7 secs Computing kpt #: 15 total cpu time spent up to now is 6.0 secs Computing kpt #: 16 total cpu time spent up to now is 6.3 secs Computing kpt #: 17 total cpu time spent up to now is 6.6 secs Computing kpt #: 18 total cpu time spent up to now is 6.9 secs Computing kpt #: 19 total cpu time spent up to now is 7.1 secs Computing kpt #: 20 total cpu time spent up to now is 7.4 secs Computing kpt #: 21 total cpu time spent up to now is 7.7 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.3 secs Computing kpt #: 24 total cpu time spent up to now is 8.6 secs Computing kpt #: 25 total cpu time spent up to now is 8.9 secs Computing kpt #: 26 total cpu time spent up to now is 9.3 secs Computing kpt #: 27 total cpu time spent up to now is 9.6 secs Computing kpt #: 28 total cpu time spent up to now is 9.9 secs Computing kpt #: 29 total cpu time spent up to now is 10.2 secs Computing kpt #: 30 total cpu time spent up to now is 10.6 secs Computing kpt #: 31 total cpu time spent up to now is 10.9 secs Computing kpt #: 32 total cpu time spent up to now is 11.3 secs Computing kpt #: 33 total cpu time spent up to now is 11.6 secs Computing kpt #: 34 total cpu time spent up to now is 11.9 secs Computing kpt #: 35 total cpu time spent up to now is 12.3 secs Computing kpt #: 36 total cpu time spent up to now is 12.6 secs Computing kpt #: 37 total cpu time spent up to now is 13.0 secs Computing kpt #: 38 total cpu time spent up to now is 13.3 secs Computing kpt #: 39 total cpu time spent up to now is 13.7 secs Computing kpt #: 40 total cpu time spent up to now is 14.0 secs Computing kpt #: 41 total cpu time spent up to now is 14.4 secs Computing kpt #: 42 total cpu time spent up to now is 14.7 secs Computing kpt #: 43 total cpu time spent up to now is 15.1 secs Computing kpt #: 44 total cpu time spent up to now is 15.4 secs Computing kpt #: 45 total cpu time spent up to now is 15.7 secs Computing kpt #: 46 total cpu time spent up to now is 16.1 secs Computing kpt #: 47 total cpu time spent up to now is 16.4 secs Computing kpt #: 48 total cpu time spent up to now is 16.7 secs Computing kpt #: 49 total cpu time spent up to now is 17.0 secs Computing kpt #: 50 total cpu time spent up to now is 17.3 secs Computing kpt #: 51 total cpu time spent up to now is 17.6 secs Computing kpt #: 52 total cpu time spent up to now is 17.9 secs Computing kpt #: 53 total cpu time spent up to now is 18.2 secs Computing kpt #: 54 total cpu time spent up to now is 18.5 secs Computing kpt #: 55 total cpu time spent up to now is 18.8 secs Computing kpt #: 56 total cpu time spent up to now is 19.1 secs Computing kpt #: 57 total cpu time spent up to now is 19.4 secs Computing kpt #: 58 total cpu time spent up to now is 19.7 secs Computing kpt #: 59 total cpu time spent up to now is 20.0 secs Computing kpt #: 60 total cpu time spent up to now is 20.3 secs Computing kpt #: 61 total cpu time spent up to now is 20.6 secs Computing kpt #: 62 total cpu time spent up to now is 20.8 secs Computing kpt #: 63 total cpu time spent up to now is 21.1 secs Computing kpt #: 64 total cpu time spent up to now is 21.4 secs Computing kpt #: 65 total cpu time spent up to now is 21.7 secs Computing kpt #: 66 total cpu time spent up to now is 21.9 secs Computing kpt #: 67 total cpu time spent up to now is 22.2 secs Computing kpt #: 68 total cpu time spent up to now is 22.5 secs Computing kpt #: 69 total cpu time spent up to now is 22.7 secs Computing kpt #: 70 total cpu time spent up to now is 23.0 secs Computing kpt #: 71 total cpu time spent up to now is 23.3 secs Computing kpt #: 72 total cpu time spent up to now is 23.6 secs Computing kpt #: 73 total cpu time spent up to now is 23.8 secs Computing kpt #: 74 total cpu time spent up to now is 24.1 secs Computing kpt #: 75 total cpu time spent up to now is 24.4 secs Computing kpt #: 76 total cpu time spent up to now is 24.7 secs Computing kpt #: 77 total cpu time spent up to now is 25.0 secs Computing kpt #: 78 total cpu time spent up to now is 25.3 secs Computing kpt #: 79 total cpu time spent up to now is 25.6 secs Computing kpt #: 80 total cpu time spent up to now is 26.0 secs Computing kpt #: 81 total cpu time spent up to now is 26.3 secs Computing kpt #: 82 total cpu time spent up to now is 26.6 secs Computing kpt #: 83 total cpu time spent up to now is 26.9 secs Computing kpt #: 84 total cpu time spent up to now is 27.3 secs Computing kpt #: 85 total cpu time spent up to now is 27.6 secs Computing kpt #: 86 total cpu time spent up to now is 27.9 secs Computing kpt #: 87 total cpu time spent up to now is 28.3 secs Computing kpt #: 88 total cpu time spent up to now is 28.6 secs Computing kpt #: 89 total cpu time spent up to now is 29.0 secs Computing kpt #: 90 total cpu time spent up to now is 29.3 secs Computing kpt #: 91 total cpu time spent up to now is 29.6 secs Computing kpt #: 92 total cpu time spent up to now is 30.0 secs Computing kpt #: 93 total cpu time spent up to now is 30.4 secs Computing kpt #: 94 total cpu time spent up to now is 30.7 secs Computing kpt #: 95 total cpu time spent up to now is 31.1 secs Computing kpt #: 96 total cpu time spent up to now is 31.4 secs Computing kpt #: 97 total cpu time spent up to now is 31.8 secs Computing kpt #: 98 total cpu time spent up to now is 32.1 secs Computing kpt #: 99 total cpu time spent up to now is 32.4 secs Computing kpt #: 100 total cpu time spent up to now is 32.8 secs Computing kpt #: 101 total cpu time spent up to now is 33.2 secs Computing kpt #: 102 total cpu time spent up to now is 33.5 secs Computing kpt #: 103 total cpu time spent up to now is 33.8 secs Computing kpt #: 104 total cpu time spent up to now is 34.2 secs Computing kpt #: 105 total cpu time spent up to now is 34.5 secs Computing kpt #: 106 total cpu time spent up to now is 34.8 secs Computing kpt #: 107 total cpu time spent up to now is 35.2 secs Computing kpt #: 108 total cpu time spent up to now is 35.5 secs Computing kpt #: 109 total cpu time spent up to now is 35.8 secs Computing kpt #: 110 total cpu time spent up to now is 36.2 secs Computing kpt #: 111 total cpu time spent up to now is 36.5 secs Computing kpt #: 112 total cpu time spent up to now is 36.8 secs Computing kpt #: 113 total cpu time spent up to now is 37.2 secs Computing kpt #: 114 total cpu time spent up to now is 37.5 secs Computing kpt #: 115 total cpu time spent up to now is 37.8 secs Computing kpt #: 116 total cpu time spent up to now is 38.2 secs Computing kpt #: 117 total cpu time spent up to now is 38.5 secs Computing kpt #: 118 total cpu time spent up to now is 38.9 secs Computing kpt #: 119 total cpu time spent up to now is 39.2 secs Computing kpt #: 120 total cpu time spent up to now is 39.6 secs Computing kpt #: 121 total cpu time spent up to now is 39.9 secs Computing kpt #: 122 total cpu time spent up to now is 40.2 secs Computing kpt #: 123 total cpu time spent up to now is 40.6 secs Computing kpt #: 124 total cpu time spent up to now is 41.1 secs Computing kpt #: 125 total cpu time spent up to now is 41.6 secs Computing kpt #: 126 total cpu time spent up to now is 42.0 secs Computing kpt #: 127 total cpu time spent up to now is 42.4 secs Computing kpt #: 128 total cpu time spent up to now is 42.9 secs Computing kpt #: 129 total cpu time spent up to now is 43.2 secs Computing kpt #: 130 total cpu time spent up to now is 43.6 secs Computing kpt #: 131 total cpu time spent up to now is 44.0 secs Computing kpt #: 132 total cpu time spent up to now is 44.3 secs Computing kpt #: 133 total cpu time spent up to now is 44.6 secs Computing kpt #: 134 total cpu time spent up to now is 45.0 secs Computing kpt #: 135 total cpu time spent up to now is 45.3 secs Computing kpt #: 136 total cpu time spent up to now is 45.7 secs Computing kpt #: 137 total cpu time spent up to now is 46.0 secs Computing kpt #: 138 total cpu time spent up to now is 46.4 secs Computing kpt #: 139 total cpu time spent up to now is 46.7 secs Computing kpt #: 140 total cpu time spent up to now is 47.0 secs Computing kpt #: 141 total cpu time spent up to now is 47.4 secs Computing kpt #: 142 total cpu time spent up to now is 47.7 secs Computing kpt #: 143 total cpu time spent up to now is 48.1 secs Computing kpt #: 144 total cpu time spent up to now is 48.4 secs Computing kpt #: 145 total cpu time spent up to now is 48.8 secs Computing kpt #: 146 total cpu time spent up to now is 49.1 secs Computing kpt #: 147 total cpu time spent up to now is 49.4 secs Computing kpt #: 148 total cpu time spent up to now is 49.8 secs Computing kpt #: 149 total cpu time spent up to now is 50.1 secs Computing kpt #: 150 total cpu time spent up to now is 50.4 secs Computing kpt #: 151 total cpu time spent up to now is 50.7 secs Computing kpt #: 152 total cpu time spent up to now is 51.0 secs Computing kpt #: 153 total cpu time spent up to now is 51.4 secs Computing kpt #: 154 total cpu time spent up to now is 51.7 secs Computing kpt #: 155 total cpu time spent up to now is 52.0 secs Computing kpt #: 156 total cpu time spent up to now is 52.3 secs Computing kpt #: 157 total cpu time spent up to now is 52.6 secs Computing kpt #: 158 total cpu time spent up to now is 52.9 secs Computing kpt #: 159 total cpu time spent up to now is 53.2 secs Computing kpt #: 160 total cpu time spent up to now is 53.5 secs Computing kpt #: 161 total cpu time spent up to now is 53.8 secs Computing kpt #: 162 total cpu time spent up to now is 54.1 secs Computing kpt #: 163 total cpu time spent up to now is 54.4 secs Computing kpt #: 164 total cpu time spent up to now is 54.8 secs Computing kpt #: 165 total cpu time spent up to now is 55.1 secs Computing kpt #: 166 total cpu time spent up to now is 55.4 secs Computing kpt #: 167 total cpu time spent up to now is 55.6 secs Computing kpt #: 168 total cpu time spent up to now is 55.9 secs Computing kpt #: 169 total cpu time spent up to now is 56.2 secs Computing kpt #: 170 total cpu time spent up to now is 56.5 secs Computing kpt #: 171 total cpu time spent up to now is 56.8 secs Computing kpt #: 172 total cpu time spent up to now is 57.1 secs Computing kpt #: 173 total cpu time spent up to now is 57.4 secs Computing kpt #: 174 total cpu time spent up to now is 57.7 secs Computing kpt #: 175 total cpu time spent up to now is 58.0 secs Computing kpt #: 176 total cpu time spent up to now is 58.3 secs Computing kpt #: 177 total cpu time spent up to now is 58.6 secs Computing kpt #: 178 total cpu time spent up to now is 58.9 secs Computing kpt #: 179 total cpu time spent up to now is 59.2 secs Computing kpt #: 180 total cpu time spent up to now is 59.6 secs Computing kpt #: 181 total cpu time spent up to now is 59.8 secs Computing kpt #: 182 total cpu time spent up to now is 60.2 secs Computing kpt #: 183 total cpu time spent up to now is 60.4 secs Computing kpt #: 184 total cpu time spent up to now is 60.7 secs Computing kpt #: 185 total cpu time spent up to now is 61.0 secs Computing kpt #: 186 total cpu time spent up to now is 61.4 secs Computing kpt #: 187 total cpu time spent up to now is 61.8 secs Computing kpt #: 188 total cpu time spent up to now is 62.1 secs Computing kpt #: 189 total cpu time spent up to now is 62.4 secs Computing kpt #: 190 total cpu time spent up to now is 62.8 secs Computing kpt #: 191 total cpu time spent up to now is 63.1 secs Computing kpt #: 192 total cpu time spent up to now is 63.5 secs Computing kpt #: 193 total cpu time spent up to now is 63.8 secs Computing kpt #: 194 total cpu time spent up to now is 64.1 secs Computing kpt #: 195 total cpu time spent up to now is 64.4 secs Computing kpt #: 196 total cpu time spent up to now is 64.7 secs Computing kpt #: 197 total cpu time spent up to now is 65.0 secs Computing kpt #: 198 total cpu time spent up to now is 65.4 secs Computing kpt #: 199 total cpu time spent up to now is 65.6 secs Computing kpt #: 200 total cpu time spent up to now is 65.9 secs Computing kpt #: 201 total cpu time spent up to now is 66.2 secs Computing kpt #: 202 total cpu time spent up to now is 66.5 secs Computing kpt #: 203 total cpu time spent up to now is 66.8 secs Computing kpt #: 204 total cpu time spent up to now is 67.1 secs Computing kpt #: 205 total cpu time spent up to now is 67.4 secs Computing kpt #: 206 total cpu time spent up to now is 67.7 secs Computing kpt #: 207 total cpu time spent up to now is 67.9 secs Computing kpt #: 208 total cpu time spent up to now is 68.2 secs Computing kpt #: 209 total cpu time spent up to now is 68.5 secs Computing kpt #: 210 total cpu time spent up to now is 68.8 secs Computing kpt #: 211 total cpu time spent up to now is 69.1 secs Computing kpt #: 212 total cpu time spent up to now is 69.4 secs Computing kpt #: 213 total cpu time spent up to now is 69.7 secs Computing kpt #: 214 total cpu time spent up to now is 70.0 secs Computing kpt #: 215 total cpu time spent up to now is 70.3 secs Computing kpt #: 216 total cpu time spent up to now is 70.6 secs Computing kpt #: 217 total cpu time spent up to now is 70.9 secs Computing kpt #: 218 total cpu time spent up to now is 71.2 secs Computing kpt #: 219 total cpu time spent up to now is 71.5 secs Computing kpt #: 220 total cpu time spent up to now is 71.7 secs Computing kpt #: 221 total cpu time spent up to now is 72.0 secs Computing kpt #: 222 total cpu time spent up to now is 72.3 secs Computing kpt #: 223 total cpu time spent up to now is 72.6 secs Computing kpt #: 224 total cpu time spent up to now is 72.9 secs Computing kpt #: 225 total cpu time spent up to now is 73.2 secs Computing kpt #: 226 total cpu time spent up to now is 73.5 secs Computing kpt #: 227 total cpu time spent up to now is 73.8 secs Computing kpt #: 228 total cpu time spent up to now is 74.1 secs Computing kpt #: 229 total cpu time spent up to now is 74.4 secs Computing kpt #: 230 total cpu time spent up to now is 74.8 secs Computing kpt #: 231 total cpu time spent up to now is 75.0 secs Computing kpt #: 232 total cpu time spent up to now is 75.3 secs Computing kpt #: 233 total cpu time spent up to now is 75.6 secs Computing kpt #: 234 total cpu time spent up to now is 75.9 secs Computing kpt #: 235 total cpu time spent up to now is 76.2 secs Computing kpt #: 236 total cpu time spent up to now is 76.6 secs Computing kpt #: 237 total cpu time spent up to now is 76.9 secs Computing kpt #: 238 total cpu time spent up to now is 77.2 secs Computing kpt #: 239 total cpu time spent up to now is 77.6 secs Computing kpt #: 240 total cpu time spent up to now is 78.0 secs Computing kpt #: 241 total cpu time spent up to now is 78.3 secs Computing kpt #: 242 total cpu time spent up to now is 78.6 secs Computing kpt #: 243 total cpu time spent up to now is 79.0 secs Computing kpt #: 244 total cpu time spent up to now is 79.3 secs Computing kpt #: 245 total cpu time spent up to now is 79.7 secs Computing kpt #: 246 total cpu time spent up to now is 80.0 secs Computing kpt #: 247 total cpu time spent up to now is 80.4 secs Computing kpt #: 248 total cpu time spent up to now is 80.7 secs Computing kpt #: 249 total cpu time spent up to now is 81.0 secs Computing kpt #: 250 total cpu time spent up to now is 81.3 secs Computing kpt #: 251 total cpu time spent up to now is 81.7 secs Computing kpt #: 252 total cpu time spent up to now is 82.0 secs Computing kpt #: 253 total cpu time spent up to now is 82.3 secs Computing kpt #: 254 total cpu time spent up to now is 82.6 secs Computing kpt #: 255 total cpu time spent up to now is 82.9 secs Computing kpt #: 256 total cpu time spent up to now is 83.2 secs Computing kpt #: 257 total cpu time spent up to now is 83.5 secs Computing kpt #: 258 total cpu time spent up to now is 83.8 secs Computing kpt #: 259 total cpu time spent up to now is 84.2 secs Computing kpt #: 260 total cpu time spent up to now is 84.5 secs Computing kpt #: 261 total cpu time spent up to now is 84.8 secs Computing kpt #: 262 total cpu time spent up to now is 85.1 secs Computing kpt #: 263 total cpu time spent up to now is 85.4 secs Computing kpt #: 264 total cpu time spent up to now is 85.7 secs Computing kpt #: 265 total cpu time spent up to now is 86.0 secs Computing kpt #: 266 total cpu time spent up to now is 86.3 secs Computing kpt #: 267 total cpu time spent up to now is 86.6 secs Computing kpt #: 268 total cpu time spent up to now is 86.9 secs Computing kpt #: 269 total cpu time spent up to now is 87.2 secs Computing kpt #: 270 total cpu time spent up to now is 87.5 secs Computing kpt #: 271 total cpu time spent up to now is 87.8 secs Computing kpt #: 272 total cpu time spent up to now is 88.1 secs Computing kpt #: 273 total cpu time spent up to now is 88.4 secs Computing kpt #: 274 total cpu time spent up to now is 88.7 secs Computing kpt #: 275 total cpu time spent up to now is 89.0 secs Computing kpt #: 276 total cpu time spent up to now is 89.3 secs Computing kpt #: 277 total cpu time spent up to now is 89.6 secs Computing kpt #: 278 total cpu time spent up to now is 89.9 secs Computing kpt #: 279 total cpu time spent up to now is 90.2 secs Computing kpt #: 280 total cpu time spent up to now is 90.4 secs Computing kpt #: 281 total cpu time spent up to now is 90.7 secs Computing kpt #: 282 total cpu time spent up to now is 91.0 secs Computing kpt #: 283 total cpu time spent up to now is 91.3 secs Computing kpt #: 284 total cpu time spent up to now is 91.6 secs Computing kpt #: 285 total cpu time spent up to now is 91.9 secs Computing kpt #: 286 total cpu time spent up to now is 92.2 secs Computing kpt #: 287 total cpu time spent up to now is 92.5 secs Computing kpt #: 288 total cpu time spent up to now is 92.8 secs Computing kpt #: 289 total cpu time spent up to now is 93.1 secs Computing kpt #: 290 total cpu time spent up to now is 93.4 secs Computing kpt #: 291 total cpu time spent up to now is 93.7 secs Computing kpt #: 292 total cpu time spent up to now is 94.0 secs Computing kpt #: 293 total cpu time spent up to now is 94.3 secs Computing kpt #: 294 total cpu time spent up to now is 94.6 secs Computing kpt #: 295 total cpu time spent up to now is 94.8 secs Computing kpt #: 296 total cpu time spent up to now is 95.2 secs Computing kpt #: 297 total cpu time spent up to now is 95.5 secs Computing kpt #: 298 total cpu time spent up to now is 95.8 secs Computing kpt #: 299 total cpu time spent up to now is 96.0 secs Computing kpt #: 300 total cpu time spent up to now is 96.4 secs Computing kpt #: 301 total cpu time spent up to now is 96.7 secs Computing kpt #: 302 total cpu time spent up to now is 96.9 secs Computing kpt #: 303 total cpu time spent up to now is 97.2 secs Computing kpt #: 304 total cpu time spent up to now is 97.5 secs Computing kpt #: 305 total cpu time spent up to now is 97.8 secs Computing kpt #: 306 total cpu time spent up to now is 98.1 secs Computing kpt #: 307 total cpu time spent up to now is 98.4 secs Computing kpt #: 308 total cpu time spent up to now is 98.7 secs Computing kpt #: 309 total cpu time spent up to now is 99.0 secs Computing kpt #: 310 total cpu time spent up to now is 99.3 secs Computing kpt #: 311 total cpu time spent up to now is 99.6 secs Computing kpt #: 312 total cpu time spent up to now is 99.9 secs Computing kpt #: 313 total cpu time spent up to now is 100.2 secs Computing kpt #: 314 total cpu time spent up to now is 100.5 secs Computing kpt #: 315 total cpu time spent up to now is 100.8 secs Computing kpt #: 316 total cpu time spent up to now is 101.1 secs Computing kpt #: 317 total cpu time spent up to now is 101.4 secs Computing kpt #: 318 total cpu time spent up to now is 101.8 secs Computing kpt #: 319 total cpu time spent up to now is 102.1 secs Computing kpt #: 320 total cpu time spent up to now is 102.4 secs Computing kpt #: 321 total cpu time spent up to now is 102.8 secs Computing kpt #: 322 total cpu time spent up to now is 103.1 secs Computing kpt #: 323 total cpu time spent up to now is 103.5 secs Computing kpt #: 324 total cpu time spent up to now is 103.8 secs Computing kpt #: 325 total cpu time spent up to now is 104.1 secs ethr = 3.85E-08, avg # of iterations = 19.0 total cpu time spent up to now is 104.1 secs End of band structure calculation k = 0.0000-0.3983-0.1619 ( 2722 PWs) bands (ev): -22.5725 -22.5725 -17.6271 -17.6271 -15.9180 -15.9180 -11.3858 -11.3858 -10.1489 -10.1489 -8.7402 -8.7402 -6.0099 -6.0099 -5.5923 -5.5923 -2.7676 -2.7676 -1.6676 -1.6676 -0.8559 -0.8559 -0.7504 -0.7504 -0.5099 -0.5099 5.1863 5.1863 5.6954 5.6954 8.2131 8.2131 8.9535 8.9535 k = 0.0000-0.3875-0.1575 ( 2723 PWs) bands (ev): -22.5725 -22.5725 -17.6270 -17.6270 -15.9178 -15.9178 -11.3857 -11.3857 -10.1491 -10.1491 -8.7407 -8.7407 -6.0103 -6.0103 -5.5921 -5.5921 -2.7670 -2.7669 -1.6678 -1.6678 -0.8561 -0.8559 -0.7500 -0.7498 -0.5095 -0.5094 5.1853 5.1853 5.6960 5.6961 8.2112 8.2112 8.9555 8.9555 k = 0.0000-0.3768-0.1531 ( 2722 PWs) bands (ev): -22.5726 -22.5726 -17.6268 -17.6268 -15.9173 -15.9173 -11.3854 -11.3853 -10.1498 -10.1498 -8.7422 -8.7422 -6.0118 -6.0117 -5.5914 -5.5914 -2.7649 -2.7647 -1.6684 -1.6683 -0.8565 -0.8560 -0.7486 -0.7483 -0.5083 -0.5081 5.1825 5.1826 5.6980 5.6981 8.2056 8.2057 8.9614 8.9616 k = 0.0000-0.3660-0.1487 ( 2717 PWs) bands (ev): -22.5728 -22.5728 -17.6266 -17.6266 -15.9165 -15.9165 -11.3848 -11.3847 -10.1510 -10.1509 -8.7447 -8.7447 -6.0141 -6.0139 -5.5903 -5.5902 -2.7614 -2.7611 -1.6694 -1.6693 -0.8570 -0.8563 -0.7463 -0.7458 -0.5063 -0.5060 5.1779 5.1780 5.7012 5.7014 8.1965 8.1966 8.9713 8.9715 k = 0.0000-0.3552-0.1444 ( 2713 PWs) bands (ev): -22.5731 -22.5731 -17.6262 -17.6262 -15.9152 -15.9152 -11.3840 -11.3839 -10.1526 -10.1525 -8.7482 -8.7481 -6.0173 -6.0171 -5.5886 -5.5886 -2.7565 -2.7562 -1.6707 -1.6706 -0.8577 -0.8569 -0.7429 -0.7423 -0.5035 -0.5031 5.1716 5.1717 5.7056 5.7058 8.1841 8.1842 8.9850 8.9853 k = 0.0000-0.3445-0.1400 ( 2715 PWs) bands (ev): -22.5735 -22.5735 -17.6257 -17.6257 -15.9137 -15.9137 -11.3829 -11.3829 -10.1546 -10.1545 -8.7526 -8.7525 -6.0213 -6.0211 -5.5866 -5.5865 -2.7504 -2.7500 -1.6724 -1.6722 -0.8585 -0.8575 -0.7385 -0.7378 -0.4999 -0.4995 5.1636 5.1638 5.7112 5.7115 8.1685 8.1686 9.0024 9.0028 k = 0.0000-0.3337-0.1356 ( 2714 PWs) bands (ev): -22.5739 -22.5739 -17.6251 -17.6251 -15.9118 -15.9118 -11.3817 -11.3816 -10.1571 -10.1570 -8.7579 -8.7578 -6.0262 -6.0259 -5.5841 -5.5840 -2.7430 -2.7426 -1.6745 -1.6743 -0.8595 -0.8584 -0.7332 -0.7325 -0.4956 -0.4951 5.1542 5.1544 5.7178 5.7181 8.1502 8.1503 9.0234 9.0238 k = 0.0000-0.3230-0.1312 ( 2716 PWs) bands (ev): -22.5744 -22.5744 -17.6244 -17.6244 -15.9097 -15.9097 -11.3802 -11.3801 -10.1599 -10.1598 -8.7640 -8.7640 -6.0318 -6.0315 -5.5812 -5.5811 -2.7345 -2.7340 -1.6769 -1.6767 -0.8605 -0.8593 -0.7270 -0.7262 -0.4906 -0.4899 5.1434 5.1437 5.7254 5.7257 8.1294 8.1295 9.0477 9.0481 k = 0.0000-0.3122-0.1269 ( 2718 PWs) bands (ev): -22.5750 -22.5750 -17.6236 -17.6236 -15.9072 -15.9072 -11.3785 -11.3785 -10.1632 -10.1631 -8.7710 -8.7710 -6.0382 -6.0379 -5.5779 -5.5778 -2.7249 -2.7243 -1.6798 -1.6795 -0.8617 -0.8604 -0.7198 -0.7190 -0.4849 -0.4841 5.1314 5.1318 5.7338 5.7342 8.1063 8.1064 9.0753 9.0757 k = 0.0000-0.3014-0.1225 ( 2719 PWs) bands (ev): -22.5756 -22.5756 -17.6228 -17.6228 -15.9045 -15.9045 -11.3767 -11.3766 -10.1668 -10.1667 -8.7788 -8.7787 -6.0451 -6.0448 -5.5743 -5.5742 -2.7143 -2.7137 -1.6829 -1.6826 -0.8628 -0.8616 -0.7117 -0.7109 -0.4785 -0.4777 5.1184 5.1188 5.7429 5.7433 8.0815 8.0816 9.1060 9.1064 k = 0.0000-0.2907-0.1181 ( 2719 PWs) bands (ev): -22.5763 -22.5763 -17.6218 -17.6218 -15.9015 -15.9015 -11.3747 -11.3746 -10.1708 -10.1707 -8.7872 -8.7872 -6.0527 -6.0523 -5.5704 -5.5702 -2.7029 -2.7022 -1.6864 -1.6861 -0.8640 -0.8628 -0.7028 -0.7021 -0.4716 -0.4707 5.1045 5.1048 5.7527 5.7531 8.0550 8.0551 9.1396 9.1401 k = 0.0000-0.2799-0.1137 ( 2717 PWs) bands (ev): -22.5771 -22.5771 -17.6208 -17.6208 -15.8982 -15.8982 -11.3724 -11.3724 -10.1751 -10.1749 -8.7963 -8.7963 -6.0607 -6.0603 -5.5661 -5.5660 -2.6907 -2.6900 -1.6903 -1.6899 -0.8652 -0.8640 -0.6931 -0.6924 -0.4641 -0.4632 5.0898 5.0902 5.7630 5.7635 8.0272 8.0273 9.1761 9.1767 k = 0.0000-0.2691-0.1094 ( 2718 PWs) bands (ev): -22.5779 -22.5779 -17.6197 -17.6197 -15.8948 -15.8948 -11.3701 -11.3700 -10.1797 -10.1795 -8.8060 -8.8059 -6.0692 -6.0688 -5.5616 -5.5614 -2.6780 -2.6772 -1.6944 -1.6940 -0.8664 -0.8651 -0.6827 -0.6821 -0.4562 -0.4551 5.0745 5.0749 5.7739 5.7743 7.9983 7.9984 9.2154 9.2159 k = 0.0000-0.2584-0.1050 ( 2715 PWs) bands (ev): -22.5787 -22.5787 -17.6186 -17.6186 -15.8911 -15.8911 -11.3676 -11.3675 -10.1845 -10.1843 -8.8161 -8.8161 -6.0780 -6.0776 -5.5568 -5.5567 -2.6647 -2.6639 -1.6989 -1.6984 -0.8675 -0.8663 -0.6716 -0.6710 -0.4478 -0.4467 5.0587 5.0591 5.7850 5.7855 7.9686 7.9688 9.2572 9.2577 k = 0.0000-0.2476-0.1006 ( 2708 PWs) bands (ev): -22.5796 -22.5796 -17.6174 -17.6174 -15.8873 -15.8873 -11.3649 -11.3648 -10.1896 -10.1894 -8.8267 -8.8266 -6.0871 -6.0867 -5.5519 -5.5517 -2.6510 -2.6501 -1.7036 -1.7031 -0.8685 -0.8673 -0.6600 -0.6594 -0.4390 -0.4378 5.0426 5.0429 5.7965 5.7970 7.9384 7.9385 9.3014 9.3020 k = 0.0000-0.2368-0.0962 ( 2707 PWs) bands (ev): -22.5805 -22.5805 -17.6162 -17.6162 -15.8833 -15.8833 -11.3622 -11.3621 -10.1949 -10.1947 -8.8376 -8.8375 -6.0964 -6.0960 -5.5467 -5.5466 -2.6370 -2.6362 -1.7086 -1.7081 -0.8694 -0.8682 -0.6478 -0.6473 -0.4299 -0.4286 5.0262 5.0266 5.8083 5.8088 7.9077 7.9079 9.3480 9.3486 k = 0.0000-0.2261-0.0919 ( 2705 PWs) bands (ev): -22.5814 -22.5814 -17.6149 -17.6149 -15.8792 -15.8792 -11.3594 -11.3592 -10.2003 -10.2001 -8.8487 -8.8487 -6.1059 -6.1054 -5.5415 -5.5413 -2.6230 -2.6221 -1.7137 -1.7132 -0.8702 -0.8690 -0.6353 -0.6347 -0.4206 -0.4192 5.0097 5.0101 5.8202 5.8207 7.8769 7.8770 9.3966 9.3972 k = 0.0000-0.2153-0.0875 ( 2708 PWs) bands (ev): -22.5824 -22.5824 -17.6137 -17.6137 -15.8751 -15.8751 -11.3565 -11.3564 -10.2059 -10.2057 -8.8601 -8.8600 -6.1154 -6.1149 -5.5361 -5.5360 -2.6089 -2.6079 -1.7191 -1.7186 -0.8708 -0.8697 -0.6224 -0.6217 -0.4110 -0.4096 4.9932 4.9936 5.8322 5.8326 7.8461 7.8462 9.4472 9.4478 k = 0.0000-0.2045-0.0831 ( 2708 PWs) bands (ev): -22.5834 -22.5833 -17.6124 -17.6124 -15.8709 -15.8708 -11.3535 -11.3534 -10.2115 -10.2113 -8.8715 -8.8715 -6.1249 -6.1245 -5.5307 -5.5306 -2.5948 -2.5939 -1.7246 -1.7241 -0.8713 -0.8703 -0.6093 -0.6085 -0.4013 -0.3999 4.9769 4.9772 5.8442 5.8447 7.8155 7.8156 9.4994 9.5000 k = 0.0000-0.1938-0.0787 ( 2710 PWs) bands (ev): -22.5843 -22.5843 -17.6111 -17.6111 -15.8666 -15.8666 -11.3506 -11.3504 -10.2172 -10.2170 -8.8830 -8.8829 -6.1343 -6.1339 -5.5253 -5.5251 -2.5810 -2.5801 -1.7303 -1.7297 -0.8716 -0.8707 -0.5960 -0.5951 -0.3916 -0.3900 4.9607 4.9610 5.8561 5.8566 7.7852 7.7854 9.5531 9.5537 k = 0.0000-0.1830-0.0744 ( 2708 PWs) bands (ev): -22.5853 -22.5853 -17.6098 -17.6098 -15.8624 -15.8623 -11.3476 -11.3475 -10.2229 -10.2227 -8.8943 -8.8943 -6.1436 -6.1432 -5.5199 -5.5197 -2.5674 -2.5665 -1.7359 -1.7354 -0.8719 -0.8709 -0.5826 -0.5817 -0.3818 -0.3802 4.9448 4.9452 5.8680 5.8685 7.7555 7.7556 9.6079 9.6085 k = 0.0000-0.1722-0.0700 ( 2709 PWs) bands (ev): -22.5862 -22.5862 -17.6086 -17.6086 -15.8581 -15.8581 -11.3446 -11.3445 -10.2286 -10.2284 -8.9055 -8.9055 -6.1527 -6.1523 -5.5145 -5.5144 -2.5543 -2.5533 -1.7416 -1.7411 -0.8719 -0.8710 -0.5692 -0.5683 -0.3721 -0.3705 4.9294 4.9297 5.8797 5.8802 7.7264 7.7266 9.6634 9.6640 k = 0.0000-0.1615-0.0656 ( 2709 PWs) bands (ev): -22.5871 -22.5871 -17.6073 -17.6073 -15.8540 -15.8540 -11.3417 -11.3416 -10.2342 -10.2340 -8.9165 -8.9165 -6.1616 -6.1612 -5.5092 -5.5091 -2.5416 -2.5406 -1.7473 -1.7467 -0.8719 -0.8710 -0.5560 -0.5549 -0.3625 -0.3609 4.9144 4.9147 5.8912 5.8917 7.6982 7.6984 9.7194 9.7200 k = 0.0000-0.1507-0.0612 ( 2709 PWs) bands (ev): -22.5880 -22.5880 -17.6061 -17.6061 -15.8499 -15.8499 -11.3388 -11.3387 -10.2396 -10.2395 -8.9272 -8.9271 -6.1701 -6.1698 -5.5041 -5.5040 -2.5294 -2.5285 -1.7529 -1.7523 -0.8717 -0.8709 -0.5430 -0.5419 -0.3532 -0.3516 4.9001 4.9003 5.9024 5.9029 7.6710 7.6712 9.7752 9.7758 k = 0.0000-0.1399-0.0569 ( 2711 PWs) bands (ev): -22.5889 -22.5889 -17.6050 -17.6050 -15.8460 -15.8460 -11.3360 -11.3359 -10.2450 -10.2448 -8.9375 -8.9374 -6.1783 -6.1780 -5.4991 -5.4990 -2.5178 -2.5169 -1.7584 -1.7578 -0.8715 -0.8707 -0.5302 -0.5291 -0.3441 -0.3425 4.8863 4.8866 5.9132 5.9136 7.6449 7.6451 9.8303 9.8309 k = 0.0000-0.1292-0.0525 ( 2707 PWs) bands (ev): -22.5897 -22.5897 -17.6039 -17.6039 -15.8422 -15.8422 -11.3333 -11.3332 -10.2501 -10.2499 -8.9473 -8.9472 -6.1861 -6.1857 -5.4944 -5.4942 -2.5069 -2.5061 -1.7636 -1.7631 -0.8711 -0.8705 -0.5179 -0.5168 -0.3354 -0.3338 4.8734 4.8736 5.9236 5.9240 7.6201 7.6203 9.8841 9.8847 k = 0.0000-0.1184-0.0481 ( 2711 PWs) bands (ev): -22.5905 -22.5905 -17.6028 -17.6028 -15.8386 -15.8386 -11.3307 -11.3306 -10.2549 -10.2548 -8.9566 -8.9566 -6.1934 -6.1931 -5.4898 -5.4897 -2.4967 -2.4959 -1.7687 -1.7682 -0.8707 -0.8701 -0.5061 -0.5050 -0.3270 -0.3255 4.8612 4.8614 5.9334 5.9338 7.5967 7.5969 9.9358 9.9364 k = 0.0000-0.1077-0.0437 ( 2711 PWs) bands (ev): -22.5913 -22.5913 -17.6018 -17.6018 -15.8353 -15.8353 -11.3283 -11.3282 -10.2595 -10.2594 -8.9653 -8.9653 -6.2002 -6.1999 -5.4856 -5.4855 -2.4873 -2.4865 -1.7735 -1.7730 -0.8703 -0.8697 -0.4949 -0.4938 -0.3192 -0.3177 4.8498 4.8500 5.9427 5.9431 7.5749 7.5750 9.9846 9.9851 k = 0.0000-0.0969-0.0394 ( 2712 PWs) bands (ev): -22.5920 -22.5920 -17.6009 -17.6009 -15.8321 -15.8321 -11.3260 -11.3259 -10.2638 -10.2637 -8.9734 -8.9733 -6.2065 -6.2062 -5.4816 -5.4815 -2.4787 -2.4780 -1.7780 -1.7775 -0.8698 -0.8693 -0.4845 -0.4834 -0.3119 -0.3105 4.8394 4.8396 5.9513 5.9517 7.5547 7.5548 10.0296 10.0301 k = 0.0000-0.0861-0.0350 ( 2709 PWs) bands (ev): -22.5926 -22.5926 -17.6001 -17.6001 -15.8292 -15.8292 -11.3239 -11.3238 -10.2678 -10.2676 -8.9807 -8.9807 -6.2122 -6.2120 -5.4780 -5.4779 -2.4709 -2.4702 -1.7821 -1.7816 -0.8693 -0.8689 -0.4748 -0.4738 -0.3052 -0.3039 4.8299 4.8301 5.9593 5.9596 7.5363 7.5364 10.0698 10.0703 k = 0.0000-0.0754-0.0306 ( 2707 PWs) bands (ev): -22.5932 -22.5932 -17.5993 -17.5993 -15.8266 -15.8266 -11.3220 -11.3219 -10.2713 -10.2712 -8.9873 -8.9873 -6.2173 -6.2171 -5.4747 -5.4746 -2.4640 -2.4634 -1.7858 -1.7854 -0.8689 -0.8685 -0.4660 -0.4651 -0.2991 -0.2979 4.8214 4.8216 5.9665 5.9667 7.5197 7.5198 10.1044 10.1049 k = 0.0000-0.0646-0.0262 ( 2705 PWs) bands (ev): -22.5937 -22.5937 -17.5987 -17.5987 -15.8244 -15.8244 -11.3203 -11.3203 -10.2745 -10.2744 -8.9932 -8.9931 -6.2217 -6.2216 -5.4718 -5.4718 -2.4579 -2.4574 -1.7891 -1.7887 -0.8684 -0.8681 -0.4582 -0.4573 -0.2938 -0.2927 4.8140 4.8141 5.9728 5.9731 7.5052 7.5053 10.1330 10.1334 k = 0.0000-0.0538-0.0219 ( 2703 PWs) bands (ev): -22.5941 -22.5941 -17.5981 -17.5981 -15.8224 -15.8224 -11.3189 -11.3188 -10.2772 -10.2771 -8.9981 -8.9981 -6.2256 -6.2254 -5.4693 -5.4693 -2.4528 -2.4523 -1.7919 -1.7916 -0.8680 -0.8677 -0.4514 -0.4507 -0.2891 -0.2882 4.8077 4.8078 5.9783 5.9785 7.4927 7.4928 10.1553 10.1557 k = 0.0000-0.0431-0.0175 ( 2702 PWs) bands (ev): -22.5945 -22.5945 -17.5976 -17.5976 -15.8207 -15.8207 -11.3177 -11.3176 -10.2794 -10.2793 -9.0023 -9.0023 -6.2287 -6.2286 -5.4673 -5.4672 -2.4485 -2.4482 -1.7942 -1.7940 -0.8676 -0.8674 -0.4458 -0.4452 -0.2853 -0.2845 4.8025 4.8025 5.9828 5.9830 7.4824 7.4825 10.1717 10.1720 k = 0.0000-0.0323-0.0131 ( 2697 PWs) bands (ev): -22.5947 -22.5947 -17.5973 -17.5973 -15.8195 -15.8195 -11.3167 -11.3167 -10.2812 -10.2811 -9.0055 -9.0055 -6.2312 -6.2311 -5.4657 -5.4656 -2.4452 -2.4449 -1.7961 -1.7959 -0.8673 -0.8672 -0.4413 -0.4408 -0.2822 -0.2817 4.7984 4.7985 5.9864 5.9866 7.4744 7.4744 10.1829 10.1832 k = 0.0000-0.0215-0.0087 ( 2695 PWs) bands (ev): -22.5949 -22.5949 -17.5970 -17.5970 -15.8185 -15.8185 -11.3160 -11.3160 -10.2824 -10.2824 -9.0078 -9.0078 -6.2329 -6.2329 -5.4645 -5.4645 -2.4428 -2.4426 -1.7974 -1.7973 -0.8671 -0.8670 -0.4380 -0.4377 -0.2800 -0.2796 4.7955 4.7955 5.9890 5.9891 7.4686 7.4686 10.1901 10.1902 k = 0.0000-0.0108-0.0044 ( 2692 PWs) bands (ev): -22.5950 -22.5950 -17.5968 -17.5968 -15.8180 -15.8180 -11.3156 -11.3156 -10.2832 -10.2832 -9.0092 -9.0092 -6.2340 -6.2340 -5.4638 -5.4638 -2.4414 -2.4413 -1.7982 -1.7981 -0.8670 -0.8669 -0.4360 -0.4359 -0.2786 -0.2784 4.7937 4.7937 5.9906 5.9907 7.4651 7.4651 10.1939 10.1940 k = 0.0000 0.0000 0.0000 ( 2691 PWs) bands (ev): -22.5951 -22.5951 -17.5968 -17.5968 -15.8178 -15.8178 -11.3154 -11.3154 -10.2834 -10.2834 -9.0097 -9.0097 -6.2343 -6.2343 -5.4635 -5.4635 -2.4408 -2.4408 -1.7984 -1.7984 -0.8669 -0.8669 -0.4353 -0.4353 -0.2781 -0.2781 4.7931 4.7931 5.9912 5.9912 7.4639 7.4639 10.1952 10.1952 k = 0.0000 0.0000 0.0000 ( 2691 PWs) bands (ev): -22.5951 -22.5951 -17.5968 -17.5968 -15.8178 -15.8178 -11.3154 -11.3154 -10.2834 -10.2834 -9.0097 -9.0097 -6.2343 -6.2343 -5.4635 -5.4635 -2.4408 -2.4408 -1.7984 -1.7984 -0.8669 -0.8669 -0.4353 -0.4353 -0.2781 -0.2781 4.7931 4.7931 5.9912 5.9912 7.4639 7.4639 10.1952 10.1952 k = 0.0106 0.0022 0.0044 ( 2694 PWs) bands (ev): -22.5950 -22.5950 -17.5968 -17.5968 -15.8178 -15.8178 -11.3155 -11.3155 -10.2834 -10.2833 -9.0094 -9.0094 -6.2342 -6.2342 -5.4645 -5.4644 -2.4411 -2.4410 -1.7982 -1.7982 -0.8675 -0.8675 -0.4357 -0.4356 -0.2784 -0.2783 4.7935 4.7935 5.9911 5.9911 7.4655 7.4655 10.1950 10.1953 k = 0.0213 0.0044 0.0089 ( 2694 PWs) bands (ev): -22.5948 -22.5948 -17.5969 -17.5969 -15.8179 -15.8179 -11.3157 -11.3157 -10.2831 -10.2831 -9.0084 -9.0084 -6.2338 -6.2338 -5.4672 -5.4672 -2.4417 -2.4416 -1.7976 -1.7975 -0.8694 -0.8694 -0.4369 -0.4366 -0.2792 -0.2789 4.7945 4.7945 5.9910 5.9910 7.4703 7.4703 10.1947 10.1952 k = 0.0319 0.0065 0.0133 ( 2699 PWs) bands (ev): -22.5944 -22.5944 -17.5970 -17.5970 -15.8181 -15.8181 -11.3160 -11.3160 -10.2827 -10.2827 -9.0068 -9.0067 -6.2332 -6.2331 -5.4718 -5.4717 -2.4426 -2.4425 -1.7965 -1.7965 -0.8726 -0.8726 -0.4388 -0.4384 -0.2804 -0.2800 4.7962 4.7963 5.9908 5.9908 7.4783 7.4783 10.1939 10.1946 k = 0.0426 0.0087 0.0178 ( 2700 PWs) bands (ev): -22.5938 -22.5938 -17.5972 -17.5972 -15.8184 -15.8184 -11.3164 -11.3164 -10.2821 -10.2821 -9.0045 -9.0044 -6.2323 -6.2321 -5.4781 -5.4780 -2.4440 -2.4439 -1.7950 -1.7950 -0.8770 -0.8769 -0.4415 -0.4409 -0.2822 -0.2816 4.7986 4.7986 5.9905 5.9905 7.4895 7.4895 10.1921 10.1930 k = 0.0532 0.0109 0.0222 ( 2701 PWs) bands (ev): -22.5931 -22.5931 -17.5974 -17.5974 -15.8187 -15.8187 -11.3170 -11.3170 -10.2814 -10.2813 -9.0015 -9.0015 -6.2311 -6.2309 -5.4861 -5.4861 -2.4457 -2.4456 -1.7932 -1.7931 -0.8826 -0.8825 -0.4448 -0.4441 -0.2843 -0.2836 4.8016 4.8017 5.9901 5.9901 7.5038 7.5039 10.1886 10.1896 k = 0.0638 0.0131 0.0267 ( 2704 PWs) bands (ev): -22.5922 -22.5922 -17.5976 -17.5976 -15.8191 -15.8191 -11.3177 -11.3176 -10.2805 -10.2805 -8.9980 -8.9979 -6.2297 -6.2295 -5.4958 -5.4958 -2.4479 -2.4477 -1.7909 -1.7909 -0.8893 -0.8893 -0.4488 -0.4480 -0.2869 -0.2860 4.8053 4.8054 5.9896 5.9896 7.5212 7.5213 10.1826 10.1838 k = 0.0745 0.0152 0.0311 ( 2705 PWs) bands (ev): -22.5912 -22.5912 -17.5979 -17.5979 -15.8196 -15.8196 -11.3184 -11.3184 -10.2794 -10.2794 -8.9938 -8.9938 -6.2280 -6.2277 -5.5072 -5.5071 -2.4504 -2.4502 -1.7884 -1.7883 -0.8973 -0.8972 -0.4535 -0.4525 -0.2899 -0.2889 4.8095 4.8096 5.9890 5.9890 7.5417 7.5418 10.1735 10.1748 k = 0.0851 0.0174 0.0356 ( 2703 PWs) bands (ev): -22.5901 -22.5901 -17.5982 -17.5982 -15.8202 -15.8202 -11.3193 -11.3193 -10.2782 -10.2782 -8.9890 -8.9890 -6.2261 -6.2258 -5.5200 -5.5199 -2.4533 -2.4530 -1.7856 -1.7855 -0.9062 -0.9061 -0.4588 -0.4577 -0.2933 -0.2922 4.8144 4.8144 5.9882 5.9883 7.5652 7.5653 10.1607 10.1620 k = 0.0957 0.0196 0.0400 ( 2703 PWs) bands (ev): -22.5888 -22.5888 -17.5986 -17.5986 -15.8208 -15.8208 -11.3203 -11.3203 -10.2769 -10.2768 -8.9837 -8.9836 -6.2239 -6.2236 -5.5343 -5.5342 -2.4565 -2.4562 -1.7825 -1.7824 -0.9163 -0.9162 -0.4647 -0.4636 -0.2970 -0.2958 4.8197 4.8198 5.9874 5.9874 7.5917 7.5918 10.1440 10.1453 k = 0.1064 0.0218 0.0445 ( 2706 PWs) bands (ev): -22.5873 -22.5873 -17.5990 -17.5990 -15.8215 -15.8215 -11.3214 -11.3213 -10.2754 -10.2753 -8.9778 -8.9777 -6.2216 -6.2212 -5.5499 -5.5498 -2.4601 -2.4598 -1.7792 -1.7791 -0.9273 -0.9272 -0.4712 -0.4700 -0.3011 -0.2999 4.8256 4.8257 5.9864 5.9864 7.6211 7.6212 10.1236 10.1249 k = 0.1170 0.0240 0.0489 ( 2707 PWs) bands (ev): -22.5858 -22.5858 -17.5995 -17.5995 -15.8222 -15.8222 -11.3225 -11.3225 -10.2738 -10.2737 -8.9714 -8.9713 -6.2190 -6.2186 -5.5668 -5.5666 -2.4641 -2.4638 -1.7758 -1.7757 -0.9392 -0.9391 -0.4783 -0.4769 -0.3056 -0.3042 4.8319 4.8320 5.9852 5.9852 7.6534 7.6535 10.0999 10.1012 k = 0.1277 0.0261 0.0534 ( 2705 PWs) bands (ev): -22.5841 -22.5841 -17.6000 -17.6000 -15.8230 -15.8230 -11.3238 -11.3238 -10.2720 -10.2720 -8.9644 -8.9643 -6.2162 -6.2158 -5.5847 -5.5846 -2.4685 -2.4682 -1.7723 -1.7722 -0.9520 -0.9519 -0.4858 -0.4844 -0.3103 -0.3088 4.8387 4.8388 5.9837 5.9838 7.6885 7.6886 10.0735 10.0747 k = 0.1383 0.0283 0.0578 ( 2703 PWs) bands (ev): -22.5823 -22.5823 -17.6005 -17.6005 -15.8238 -15.8238 -11.3251 -11.3251 -10.2702 -10.2701 -8.9570 -8.9569 -6.2133 -6.2129 -5.6037 -5.6036 -2.4732 -2.4728 -1.7687 -1.7686 -0.9656 -0.9655 -0.4938 -0.4924 -0.3152 -0.3137 4.8459 4.8460 5.9821 5.9822 7.7263 7.7264 10.0450 10.0461 k = 0.1489 0.0305 0.0622 ( 2702 PWs) bands (ev): -22.5804 -22.5804 -17.6010 -17.6010 -15.8247 -15.8247 -11.3266 -11.3265 -10.2682 -10.2681 -8.9491 -8.9490 -6.2103 -6.2098 -5.6236 -5.6235 -2.4782 -2.4779 -1.7651 -1.7649 -0.9799 -0.9798 -0.5023 -0.5007 -0.3204 -0.3189 4.8534 4.8535 5.9802 5.9803 7.7667 7.7668 10.0149 10.0159 k = 0.1596 0.0327 0.0667 ( 2700 PWs) bands (ev): -22.5784 -22.5784 -17.6016 -17.6016 -15.8256 -15.8256 -11.3280 -11.3280 -10.2662 -10.2661 -8.9409 -8.9407 -6.2071 -6.2065 -5.6443 -5.6441 -2.4836 -2.4833 -1.7614 -1.7613 -0.9948 -0.9947 -0.5111 -0.5095 -0.3258 -0.3242 4.8612 4.8613 5.9780 5.9781 7.8098 7.8099 9.9838 9.9847 k = 0.1702 0.0348 0.0711 ( 2699 PWs) bands (ev): -22.5763 -22.5763 -17.6022 -17.6022 -15.8266 -15.8266 -11.3296 -11.3296 -10.2640 -10.2639 -8.9322 -8.9321 -6.2038 -6.2032 -5.6656 -5.6654 -2.4893 -2.4890 -1.7579 -1.7577 -1.0103 -1.0102 -0.5203 -0.5187 -0.3314 -0.3297 4.8692 4.8694 5.9755 5.9756 7.8553 7.8554 9.9520 9.9528 k = 0.1809 0.0370 0.0756 ( 2702 PWs) bands (ev): -22.5742 -22.5742 -17.6029 -17.6029 -15.8276 -15.8276 -11.3312 -11.3312 -10.2618 -10.2617 -8.9232 -8.9231 -6.2005 -6.1998 -5.6874 -5.6872 -2.4954 -2.4950 -1.7544 -1.7543 -1.0263 -1.0262 -0.5297 -0.5281 -0.3371 -0.3354 4.8775 4.8776 5.9726 5.9727 7.9032 7.9033 9.9200 9.9207 k = 0.1915 0.0392 0.0800 ( 2702 PWs) bands (ev): -22.5719 -22.5719 -17.6035 -17.6035 -15.8286 -15.8286 -11.3329 -11.3329 -10.2595 -10.2594 -8.9139 -8.9138 -6.1971 -6.1964 -5.7095 -5.7094 -2.5017 -2.5012 -1.7511 -1.7509 -1.0427 -1.0426 -0.5395 -0.5379 -0.3429 -0.3412 4.8860 4.8861 5.9694 5.9695 7.9534 7.9535 9.8881 9.8887 k = 0.2021 0.0414 0.0845 ( 2705 PWs) bands (ev): -22.5696 -22.5696 -17.6042 -17.6042 -15.8296 -15.8296 -11.3346 -11.3346 -10.2571 -10.2570 -8.9044 -8.9042 -6.1937 -6.1930 -5.7320 -5.7318 -2.5082 -2.5078 -1.7479 -1.7477 -1.0594 -1.0593 -0.5494 -0.5478 -0.3488 -0.3471 4.8946 4.8947 5.9657 5.9659 8.0057 8.0058 9.8565 9.8571 k = 0.2128 0.0436 0.0889 ( 2704 PWs) bands (ev): -22.5673 -22.5673 -17.6049 -17.6049 -15.8307 -15.8307 -11.3364 -11.3363 -10.2547 -10.2546 -8.8946 -8.8945 -6.1904 -6.1896 -5.7545 -5.7543 -2.5150 -2.5146 -1.7449 -1.7447 -1.0763 -1.0763 -0.5595 -0.5579 -0.3548 -0.3531 4.9033 4.9034 5.9617 5.9619 8.0601 8.0602 9.8256 9.8262 k = 0.2234 0.0457 0.0934 ( 2705 PWs) bands (ev): -22.5649 -22.5649 -17.6056 -17.6056 -15.8318 -15.8318 -11.3381 -11.3381 -10.2523 -10.2522 -8.8846 -8.8845 -6.1871 -6.1864 -5.7770 -5.7767 -2.5220 -2.5216 -1.7420 -1.7419 -1.0935 -1.0934 -0.5698 -0.5682 -0.3607 -0.3590 4.9120 4.9122 5.9573 5.9574 8.1162 8.1164 9.7957 9.7961 k = 0.2340 0.0479 0.0978 ( 2706 PWs) bands (ev): -22.5625 -22.5625 -17.6064 -17.6064 -15.8329 -15.8329 -11.3399 -11.3399 -10.2498 -10.2497 -8.8745 -8.8744 -6.1841 -6.1833 -5.7993 -5.7990 -2.5292 -2.5288 -1.7394 -1.7392 -1.1107 -1.1106 -0.5801 -0.5785 -0.3667 -0.3650 4.9208 4.9210 5.9524 5.9526 8.1741 8.1742 9.7668 9.7673 k = 0.2447 0.0501 0.1023 ( 2704 PWs) bands (ev): -22.5601 -22.5601 -17.6071 -17.6071 -15.8340 -15.8340 -11.3417 -11.3417 -10.2473 -10.2472 -8.8643 -8.8642 -6.1812 -6.1803 -5.8213 -5.8209 -2.5366 -2.5362 -1.7370 -1.7368 -1.1279 -1.1278 -0.5904 -0.5888 -0.3726 -0.3709 4.9296 4.9298 5.9472 5.9474 8.2333 8.2334 9.7395 9.7399 k = 0.2553 0.0523 0.1067 ( 2700 PWs) bands (ev): -22.5576 -22.5576 -17.6079 -17.6079 -15.8351 -15.8351 -11.3435 -11.3435 -10.2448 -10.2447 -8.8541 -8.8539 -6.1786 -6.1777 -5.8427 -5.8423 -2.5441 -2.5437 -1.7348 -1.7346 -1.1451 -1.1450 -0.6007 -0.5992 -0.3784 -0.3768 4.9384 4.9385 5.9416 5.9418 8.2937 8.2938 9.7138 9.7142 k = 0.2660 0.0544 0.1112 ( 2698 PWs) bands (ev): -22.5552 -22.5552 -17.6086 -17.6086 -15.8361 -15.8361 -11.3453 -11.3453 -10.2423 -10.2422 -8.8438 -8.8437 -6.1765 -6.1755 -5.8635 -5.8631 -2.5517 -2.5513 -1.7328 -1.7326 -1.1621 -1.1620 -0.6109 -0.6095 -0.3842 -0.3826 4.9471 4.9472 5.9357 5.9359 8.3549 8.3550 9.6902 9.6905 k = 0.2766 0.0566 0.1156 ( 2698 PWs) bands (ev): -22.5527 -22.5527 -17.6094 -17.6094 -15.8372 -15.8372 -11.3471 -11.3471 -10.2398 -10.2397 -8.8336 -8.8335 -6.1748 -6.1738 -5.8835 -5.8830 -2.5593 -2.5589 -1.7310 -1.7308 -1.1789 -1.1788 -0.6211 -0.6196 -0.3898 -0.3883 4.9556 4.9557 5.9294 5.9296 8.4165 8.4167 9.6688 9.6692 k = 0.2872 0.0588 0.1201 ( 2697 PWs) bands (ev): -22.5503 -22.5503 -17.6101 -17.6101 -15.8383 -15.8383 -11.3489 -11.3488 -10.2374 -10.2373 -8.8235 -8.8233 -6.1737 -6.1726 -5.9024 -5.9019 -2.5670 -2.5666 -1.7294 -1.7293 -1.1954 -1.1953 -0.6311 -0.6297 -0.3953 -0.3939 4.9640 4.9641 5.9229 5.9231 8.4782 8.4783 9.6503 9.6506 k = 0.2979 0.0610 0.1245 ( 2696 PWs) bands (ev): -22.5480 -22.5480 -17.6108 -17.6108 -15.8393 -15.8393 -11.3506 -11.3506 -10.2349 -10.2349 -8.8135 -8.8133 -6.1733 -6.1722 -5.9202 -5.9196 -2.5747 -2.5743 -1.7280 -1.7279 -1.2116 -1.2115 -0.6409 -0.6395 -0.4007 -0.3993 4.9722 4.9724 5.9161 5.9163 8.5393 8.5394 9.6349 9.6352 k = 0.3085 0.0632 0.1289 ( 2696 PWs) bands (ev): -22.5456 -22.5456 -17.6116 -17.6116 -15.8403 -15.8403 -11.3523 -11.3523 -10.2326 -10.2325 -8.8037 -8.8035 -6.1737 -6.1726 -5.9366 -5.9359 -2.5823 -2.5819 -1.7268 -1.7267 -1.2273 -1.2272 -0.6504 -0.6492 -0.4059 -0.4045 4.9803 4.9804 5.9091 5.9094 8.5993 8.5994 9.6232 9.6235 k = 0.3191 0.0653 0.1334 ( 2693 PWs) bands (ev): -22.5434 -22.5434 -17.6123 -17.6123 -15.8413 -15.8413 -11.3539 -11.3539 -10.2303 -10.2302 -8.7941 -8.7939 -6.1751 -6.1739 -5.9514 -5.9506 -2.5898 -2.5894 -1.7258 -1.7257 -1.2426 -1.2425 -0.6597 -0.6585 -0.4108 -0.4095 4.9880 4.9882 5.9021 5.9023 8.6573 8.6575 9.6160 9.6163 k = 0.3298 0.0675 0.1378 ( 2688 PWs) bands (ev): -22.5412 -22.5412 -17.6130 -17.6130 -15.8422 -15.8422 -11.3555 -11.3555 -10.2280 -10.2279 -8.7848 -8.7846 -6.1774 -6.1762 -5.9644 -5.9637 -2.5972 -2.5968 -1.7249 -1.7248 -1.2573 -1.2572 -0.6687 -0.6676 -0.4156 -0.4144 4.9956 4.9957 5.8950 5.8952 8.7126 8.7128 9.6138 9.6141 k = 0.3404 0.0697 0.1423 ( 2689 PWs) bands (ev): -22.5391 -22.5391 -17.6136 -17.6136 -15.8431 -15.8431 -11.3571 -11.3571 -10.2259 -10.2258 -8.7758 -8.7756 -6.1809 -6.1797 -5.9758 -5.9750 -2.6044 -2.6040 -1.7242 -1.7241 -1.2714 -1.2713 -0.6774 -0.6763 -0.4201 -0.4190 5.0028 5.0029 5.8879 5.8881 8.7643 8.7645 9.6175 9.6178 k = 0.3511 0.0719 0.1467 ( 2694 PWs) bands (ev): -22.5370 -22.5370 -17.6143 -17.6143 -15.8440 -15.8440 -11.3586 -11.3586 -10.2238 -10.2237 -8.7671 -8.7670 -6.1853 -6.1841 -5.9853 -5.9845 -2.6114 -2.6110 -1.7237 -1.7236 -1.2849 -1.2848 -0.6856 -0.6846 -0.4244 -0.4233 5.0096 5.0097 5.8808 5.8810 8.8114 8.8116 9.6278 9.6282 k = 0.3617 0.0740 0.1512 ( 2692 PWs) bands (ev): -22.5351 -22.5351 -17.6149 -17.6149 -15.8448 -15.8448 -11.3600 -11.3600 -10.2218 -10.2218 -8.7589 -8.7587 -6.1907 -6.1895 -5.9931 -5.9923 -2.6181 -2.6177 -1.7232 -1.7231 -1.2977 -1.2976 -0.6935 -0.6925 -0.4285 -0.4275 5.0162 5.0163 5.8739 5.8741 8.8532 8.8534 9.6454 9.6458 k = 0.3723 0.0762 0.1556 ( 2693 PWs) bands (ev): -22.5333 -22.5333 -17.6155 -17.6155 -15.8456 -15.8456 -11.3613 -11.3613 -10.2200 -10.2199 -8.7511 -8.7509 -6.1968 -6.1957 -5.9993 -5.9985 -2.6245 -2.6242 -1.7229 -1.7228 -1.3097 -1.3096 -0.7009 -0.7000 -0.4323 -0.4313 5.0224 5.0224 5.8672 5.8674 8.8891 8.8893 9.6706 9.6710 k = 0.3830 0.0784 0.1601 ( 2692 PWs) bands (ev): -22.5315 -22.5315 -17.6161 -17.6161 -15.8463 -15.8463 -11.3626 -11.3626 -10.2182 -10.2182 -8.7437 -8.7436 -6.2035 -6.2024 -6.0040 -6.0033 -2.6305 -2.6302 -1.7226 -1.7225 -1.3210 -1.3209 -0.7078 -0.7070 -0.4358 -0.4349 5.0281 5.0282 5.8608 5.8609 8.9188 8.9190 9.7034 9.7039 k = 0.3936 0.0806 0.1645 ( 2693 PWs) bands (ev): -22.5299 -22.5299 -17.6166 -17.6166 -15.8470 -15.8470 -11.3637 -11.3637 -10.2166 -10.2165 -8.7369 -8.7368 -6.2104 -6.2095 -6.0076 -6.0069 -2.6362 -2.6359 -1.7224 -1.7223 -1.3314 -1.3313 -0.7142 -0.7135 -0.4390 -0.4382 5.0334 5.0335 5.8547 5.8548 8.9427 8.9429 9.7434 9.7439 k = 0.4043 0.0828 0.1690 ( 2696 PWs) bands (ev): -22.5285 -22.5285 -17.6171 -17.6171 -15.8476 -15.8476 -11.3648 -11.3648 -10.2151 -10.2150 -8.7306 -8.7305 -6.2174 -6.2166 -6.0102 -6.0096 -2.6415 -2.6412 -1.7223 -1.7222 -1.3409 -1.3408 -0.7201 -0.7195 -0.4419 -0.4412 5.0383 5.0384 5.8489 5.8491 8.9612 8.9614 9.7896 9.7901 k = 0.4149 0.0849 0.1734 ( 2697 PWs) bands (ev): -22.5271 -22.5271 -17.6175 -17.6175 -15.8482 -15.8482 -11.3658 -11.3658 -10.2137 -10.2137 -8.7249 -8.7248 -6.2242 -6.2235 -6.0120 -6.0114 -2.6463 -2.6460 -1.7222 -1.7222 -1.3496 -1.3495 -0.7255 -0.7249 -0.4446 -0.4439 5.0428 5.0428 5.8436 5.8438 8.9751 8.9753 9.8410 9.8415 k = 0.4255 0.0871 0.1779 ( 2699 PWs) bands (ev): -22.5259 -22.5259 -17.6179 -17.6179 -15.8487 -15.8487 -11.3666 -11.3666 -10.2125 -10.2125 -8.7198 -8.7197 -6.2307 -6.2300 -6.0132 -6.0127 -2.6506 -2.6504 -1.7222 -1.7221 -1.3572 -1.3572 -0.7302 -0.7297 -0.4469 -0.4463 5.0467 5.0468 5.8389 5.8390 8.9853 8.9855 9.8961 9.8966 k = 0.4362 0.0893 0.1823 ( 2699 PWs) bands (ev): -22.5249 -22.5249 -17.6182 -17.6182 -15.8491 -15.8491 -11.3674 -11.3674 -10.2115 -10.2114 -8.7153 -8.7152 -6.2366 -6.2360 -6.0139 -6.0135 -2.6544 -2.6542 -1.7222 -1.7221 -1.3640 -1.3639 -0.7344 -0.7339 -0.4489 -0.4484 5.0502 5.0502 5.8346 5.8347 8.9926 8.9927 9.9534 9.9539 k = 0.4468 0.0915 0.1867 ( 2697 PWs) bands (ev): -22.5240 -22.5240 -17.6185 -17.6185 -15.8495 -15.8495 -11.3680 -11.3680 -10.2106 -10.2105 -8.7114 -8.7114 -6.2418 -6.2413 -6.0143 -6.0140 -2.6577 -2.6575 -1.7221 -1.7221 -1.3697 -1.3696 -0.7379 -0.7376 -0.4506 -0.4502 5.0531 5.0532 5.8309 5.8310 8.9976 8.9977 10.0111 10.0116 k = 0.4574 0.0937 0.1912 ( 2701 PWs) bands (ev): -22.5233 -22.5233 -17.6188 -17.6188 -15.8498 -15.8498 -11.3686 -11.3686 -10.2098 -10.2098 -8.7083 -8.7082 -6.2461 -6.2458 -6.0146 -6.0143 -2.6604 -2.6602 -1.7222 -1.7221 -1.3744 -1.3744 -0.7408 -0.7405 -0.4520 -0.4517 5.0555 5.0556 5.8279 5.8279 9.0010 9.0011 10.0671 10.0675 k = 0.4681 0.0958 0.1956 ( 2709 PWs) bands (ev): -22.5227 -22.5227 -17.6190 -17.6190 -15.8501 -15.8501 -11.3690 -11.3690 -10.2092 -10.2092 -8.7058 -8.7058 -6.2496 -6.2494 -6.0147 -6.0145 -2.6625 -2.6624 -1.7222 -1.7222 -1.3781 -1.3781 -0.7431 -0.7429 -0.4531 -0.4529 5.0574 5.0575 5.8254 5.8255 9.0031 9.0032 10.1184 10.1188 k = 0.4787 0.0980 0.2001 ( 2706 PWs) bands (ev): -22.5223 -22.5223 -17.6191 -17.6191 -15.8502 -15.8502 -11.3693 -11.3693 -10.2088 -10.2088 -8.7040 -8.7040 -6.2522 -6.2520 -6.0147 -6.0146 -2.6640 -2.6639 -1.7222 -1.7222 -1.3807 -1.3807 -0.7447 -0.7446 -0.4539 -0.4537 5.0588 5.0588 5.8237 5.8237 9.0045 9.0045 10.1611 10.1614 k = 0.4894 0.1002 0.2045 ( 2704 PWs) bands (ev): -22.5220 -22.5220 -17.6192 -17.6192 -15.8503 -15.8503 -11.3695 -11.3695 -10.2086 -10.2085 -8.7029 -8.7029 -6.2537 -6.2536 -6.0147 -6.0146 -2.6649 -2.6649 -1.7222 -1.7222 -1.3823 -1.3823 -0.7457 -0.7456 -0.4543 -0.4542 5.0596 5.0596 5.8227 5.8227 9.0052 9.0052 10.1903 10.1904 k = 0.5000 0.1024 0.2090 ( 2704 PWs) bands (ev): -22.5219 -22.5219 -17.6192 -17.6192 -15.8504 -15.8504 -11.3695 -11.3695 -10.2085 -10.2085 -8.7026 -8.7026 -6.2541 -6.2541 -6.0147 -6.0147 -2.6652 -2.6652 -1.7222 -1.7222 -1.3828 -1.3828 -0.7460 -0.7460 -0.4544 -0.4544 5.0599 5.0599 5.8223 5.8223 9.0054 9.0054 10.2008 10.2008 k = 0.5000-0.2959 0.0471 ( 2694 PWs) bands (ev): -22.5209 -22.5209 -17.6174 -17.6174 -15.8049 -15.8049 -11.3758 -11.3758 -10.2310 -10.2310 -8.9067 -8.9067 -6.4046 -6.4046 -6.1897 -6.1897 -2.3153 -2.3153 -1.6130 -1.6130 -0.9929 -0.9929 -0.4707 -0.4707 -0.3232 -0.3232 5.1594 5.1594 5.5832 5.5832 9.1642 9.1642 9.9316 9.9316 k = 0.4900-0.2900 0.0462 ( 2693 PWs) bands (ev): -22.5209 -22.5209 -17.6173 -17.6173 -15.8049 -15.8049 -11.3758 -11.3758 -10.2310 -10.2310 -8.9068 -8.9068 -6.4039 -6.4038 -6.1896 -6.1895 -2.3154 -2.3154 -1.6129 -1.6129 -0.9931 -0.9930 -0.4707 -0.4706 -0.3232 -0.3231 5.1591 5.1591 5.5836 5.5836 9.1623 9.1624 9.9315 9.9316 k = 0.4800-0.2841 0.0452 ( 2692 PWs) bands (ev): -22.5212 -22.5212 -17.6173 -17.6173 -15.8049 -15.8049 -11.3756 -11.3756 -10.2312 -10.2312 -8.9072 -8.9071 -6.4019 -6.4017 -6.1892 -6.1891 -2.3158 -2.3156 -1.6126 -1.6126 -0.9935 -0.9934 -0.4706 -0.4705 -0.3232 -0.3231 5.1582 5.1583 5.5848 5.5849 9.1566 9.1567 9.9313 9.9314 k = 0.4700-0.2782 0.0443 ( 2693 PWs) bands (ev): -22.5215 -22.5215 -17.6172 -17.6172 -15.8050 -15.8050 -11.3753 -11.3753 -10.2315 -10.2315 -8.9078 -8.9077 -6.3985 -6.3981 -6.1886 -6.1883 -2.3163 -2.3161 -1.6122 -1.6122 -0.9943 -0.9941 -0.4703 -0.4702 -0.3232 -0.3230 5.1567 5.1569 5.5868 5.5869 9.1471 9.1472 9.9309 9.9311 k = 0.4600-0.2723 0.0433 ( 2692 PWs) bands (ev): -22.5220 -22.5220 -17.6170 -17.6170 -15.8051 -15.8051 -11.3749 -11.3748 -10.2319 -10.2319 -8.9086 -8.9086 -6.3938 -6.3933 -6.1876 -6.1873 -2.3170 -2.3167 -1.6116 -1.6116 -0.9953 -0.9951 -0.4700 -0.4698 -0.3232 -0.3229 5.1547 5.1549 5.5897 5.5898 9.1339 9.1341 9.9304 9.9306 k = 0.4500-0.2664 0.0424 ( 2690 PWs) bands (ev): -22.5227 -22.5227 -17.6168 -17.6168 -15.8053 -15.8053 -11.3743 -11.3743 -10.2324 -10.2324 -8.9097 -8.9096 -6.3878 -6.3872 -6.1863 -6.1859 -2.3179 -2.3176 -1.6109 -1.6108 -0.9966 -0.9963 -0.4696 -0.4694 -0.3231 -0.3228 5.1521 5.1523 5.5933 5.5935 9.1172 9.1174 9.9298 9.9301 k = 0.4400-0.2604 0.0415 ( 2688 PWs) bands (ev): -22.5235 -22.5235 -17.6166 -17.6166 -15.8054 -15.8054 -11.3737 -11.3737 -10.2330 -10.2330 -8.9110 -8.9109 -6.3806 -6.3799 -6.1846 -6.1841 -2.3190 -2.3186 -1.6100 -1.6100 -0.9980 -0.9977 -0.4691 -0.4688 -0.3230 -0.3227 5.1490 5.1492 5.5978 5.5980 9.0970 9.0972 9.9291 9.9295 k = 0.4300-0.2545 0.0405 ( 2688 PWs) bands (ev): -22.5244 -22.5244 -17.6163 -17.6163 -15.8056 -15.8056 -11.3730 -11.3729 -10.2337 -10.2337 -8.9125 -8.9125 -6.3724 -6.3715 -6.1825 -6.1819 -2.3203 -2.3199 -1.6092 -1.6091 -0.9997 -0.9993 -0.4685 -0.4682 -0.3229 -0.3225 5.1453 5.1456 5.6030 5.6032 9.0735 9.0738 9.9284 9.9288 k = 0.4200-0.2486 0.0396 ( 2685 PWs) bands (ev): -22.5255 -22.5255 -17.6160 -17.6160 -15.8058 -15.8058 -11.3721 -11.3720 -10.2345 -10.2345 -8.9143 -8.9142 -6.3632 -6.3622 -6.1797 -6.1790 -2.3218 -2.3213 -1.6082 -1.6081 -1.0014 -1.0010 -0.4678 -0.4675 -0.3228 -0.3223 5.1410 5.1413 5.6089 5.6091 9.0469 9.0472 9.9278 9.9282 k = 0.4100-0.2427 0.0386 ( 2687 PWs) bands (ev): -22.5267 -22.5267 -17.6157 -17.6157 -15.8061 -15.8061 -11.3712 -11.3711 -10.2354 -10.2354 -8.9162 -8.9161 -6.3532 -6.3521 -6.1763 -6.1755 -2.3235 -2.3229 -1.6074 -1.6072 -1.0033 -1.0028 -0.4670 -0.4667 -0.3226 -0.3221 5.1362 5.1365 5.6155 5.6157 9.0174 9.0177 9.9273 9.9277 k = 0.4000-0.2368 0.0377 ( 2685 PWs) bands (ev): -22.5280 -22.5280 -17.6153 -17.6153 -15.8064 -15.8063 -11.3701 -11.3700 -10.2364 -10.2364 -8.9183 -8.9182 -6.3426 -6.3413 -6.1721 -6.1712 -2.3254 -2.3247 -1.6065 -1.6064 -1.0051 -1.0047 -0.4662 -0.4658 -0.3224 -0.3218 5.1309 5.1312 5.6227 5.6230 8.9850 8.9853 9.9269 9.9274 k = 0.3900-0.2308 0.0367 ( 2686 PWs) bands (ev): -22.5295 -22.5295 -17.6149 -17.6149 -15.8066 -15.8066 -11.3690 -11.3689 -10.2375 -10.2374 -8.9206 -8.9205 -6.3317 -6.3303 -6.1668 -6.1658 -2.3274 -2.3267 -1.6058 -1.6057 -1.0069 -1.0064 -0.4652 -0.4648 -0.3221 -0.3215 5.1249 5.1253 5.6306 5.6309 8.9499 8.9503 9.9269 9.9275 k = 0.3800-0.2249 0.0358 ( 2688 PWs) bands (ev): -22.5310 -22.5310 -17.6144 -17.6144 -15.8070 -15.8070 -11.3677 -11.3677 -10.2387 -10.2386 -8.9230 -8.9229 -6.3207 -6.3192 -6.1603 -6.1591 -2.3297 -2.3289 -1.6053 -1.6051 -1.0087 -1.0081 -0.4642 -0.4637 -0.3217 -0.3211 5.1185 5.1188 5.6391 5.6394 8.9124 8.9128 9.9273 9.9279 k = 0.3700-0.2190 0.0349 ( 2693 PWs) bands (ev): -22.5327 -22.5327 -17.6139 -17.6139 -15.8073 -15.8073 -11.3664 -11.3663 -10.2399 -10.2398 -8.9256 -8.9255 -6.3100 -6.3084 -6.1522 -6.1510 -2.3321 -2.3312 -1.6050 -1.6048 -1.0102 -1.0097 -0.4631 -0.4626 -0.3213 -0.3207 5.1115 5.1119 5.6481 5.6484 8.8726 8.8729 9.9281 9.9287 k = 0.3600-0.2131 0.0339 ( 2687 PWs) bands (ev): -22.5345 -22.5345 -17.6134 -17.6134 -15.8076 -15.8076 -11.3650 -11.3649 -10.2412 -10.2411 -8.9283 -8.9282 -6.2998 -6.2981 -6.1424 -6.1411 -2.3346 -2.3338 -1.6050 -1.6048 -1.0115 -1.0110 -0.4619 -0.4614 -0.3209 -0.3202 5.1041 5.1044 5.6576 5.6579 8.8306 8.8310 9.9296 9.9302 k = 0.3500-0.2072 0.0330 ( 2682 PWs) bands (ev): -22.5363 -22.5363 -17.6129 -17.6129 -15.8080 -15.8080 -11.3635 -11.3634 -10.2426 -10.2425 -8.9312 -8.9310 -6.2904 -6.2886 -6.1306 -6.1293 -2.3374 -2.3365 -1.6054 -1.6052 -1.0126 -1.0119 -0.4606 -0.4601 -0.3203 -0.3196 5.0962 5.0965 5.6675 5.6679 8.7867 8.7870 9.9317 9.9324 k = 0.3400-0.2012 0.0320 ( 2681 PWs) bands (ev): -22.5382 -22.5382 -17.6123 -17.6123 -15.8084 -15.8084 -11.3620 -11.3619 -10.2440 -10.2439 -8.9341 -8.9339 -6.2820 -6.2802 -6.1168 -6.1155 -2.3403 -2.3393 -1.6062 -1.6059 -1.0132 -1.0126 -0.4593 -0.4588 -0.3197 -0.3190 5.0878 5.0881 5.6779 5.6782 8.7410 8.7413 9.9345 9.9352 k = 0.3300-0.1953 0.0311 ( 2682 PWs) bands (ev): -22.5403 -22.5403 -17.6117 -17.6117 -15.8087 -15.8087 -11.3603 -11.3602 -10.2455 -10.2454 -8.9371 -8.9369 -6.2746 -6.2729 -6.1009 -6.0997 -2.3434 -2.3424 -1.6075 -1.6072 -1.0134 -1.0128 -0.4580 -0.4574 -0.3191 -0.3183 5.0789 5.0793 5.6886 5.6889 8.6937 8.6940 9.9381 9.9389 k = 0.3200-0.1894 0.0302 ( 2679 PWs) bands (ev): -22.5424 -22.5424 -17.6111 -17.6111 -15.8091 -15.8091 -11.3587 -11.3586 -10.2470 -10.2469 -8.9402 -8.9400 -6.2684 -6.2667 -6.0830 -6.0819 -2.3466 -2.3455 -1.6092 -1.6089 -1.0132 -1.0125 -0.4565 -0.4560 -0.3183 -0.3176 5.0697 5.0700 5.6996 5.6999 8.6450 8.6454 9.9426 9.9435 k = 0.3100-0.1835 0.0292 ( 2681 PWs) bands (ev): -22.5445 -22.5445 -17.6105 -17.6105 -15.8096 -15.8095 -11.3569 -11.3568 -10.2485 -10.2484 -8.9434 -8.9432 -6.2631 -6.2615 -6.0633 -6.0623 -2.3499 -2.3489 -1.6116 -1.6113 -1.0124 -1.0117 -0.4551 -0.4546 -0.3175 -0.3167 5.0600 5.0604 5.7108 5.7111 8.5952 8.5955 9.9480 9.9489 k = 0.3000-0.1776 0.0283 ( 2681 PWs) bands (ev): -22.5467 -22.5467 -17.6099 -17.6099 -15.8100 -15.8099 -11.3552 -11.3551 -10.2501 -10.2500 -8.9466 -8.9464 -6.2586 -6.2571 -6.0421 -6.0411 -2.3534 -2.3523 -1.6145 -1.6142 -1.0111 -1.0104 -0.4536 -0.4531 -0.3166 -0.3158 5.0500 5.0503 5.7222 5.7226 8.5444 8.5447 9.9543 9.9552 k = 0.2900-0.1716 0.0273 ( 2677 PWs) bands (ev): -22.5490 -22.5490 -17.6093 -17.6093 -15.8104 -15.8104 -11.3533 -11.3532 -10.2517 -10.2516 -8.9498 -8.9496 -6.2549 -6.2535 -6.0195 -6.0186 -2.3570 -2.3559 -1.6181 -1.6177 -1.0091 -1.0085 -0.4522 -0.4517 -0.3155 -0.3148 5.0396 5.0400 5.7339 5.7342 8.4928 8.4931 9.9614 9.9624 k = 0.2800-0.1657 0.0264 ( 2677 PWs) bands (ev): -22.5512 -22.5512 -17.6086 -17.6086 -15.8108 -15.8108 -11.3515 -11.3514 -10.2533 -10.2532 -8.9530 -8.9528 -6.2518 -6.2505 -5.9957 -5.9950 -2.3607 -2.3595 -1.6222 -1.6218 -1.0066 -1.0059 -0.4507 -0.4502 -0.3145 -0.3137 5.0290 5.0293 5.7456 5.7459 8.4407 8.4409 9.9694 9.9704 k = 0.2700-0.1598 0.0254 ( 2676 PWs) bands (ev): -22.5535 -22.5535 -17.6080 -17.6080 -15.8112 -15.8112 -11.3496 -11.3495 -10.2550 -10.2548 -8.9562 -8.9561 -6.2492 -6.2479 -5.9710 -5.9704 -2.3645 -2.3633 -1.6270 -1.6266 -1.0035 -1.0028 -0.4493 -0.4488 -0.3133 -0.3126 5.0181 5.0184 5.7574 5.7577 8.3883 8.3885 9.9782 9.9792 k = 0.2600-0.1539 0.0245 ( 2670 PWs) bands (ev): -22.5559 -22.5559 -17.6073 -17.6073 -15.8116 -15.8116 -11.3477 -11.3476 -10.2566 -10.2565 -8.9595 -8.9593 -6.2470 -6.2458 -5.9456 -5.9450 -2.3683 -2.3671 -1.6324 -1.6320 -0.9997 -0.9991 -0.4478 -0.4474 -0.3121 -0.3113 5.0069 5.0073 5.7693 5.7696 8.3357 8.3359 9.9877 9.9888 k = 0.2500-0.1480 0.0236 ( 2673 PWs) bands (ev): -22.5582 -22.5582 -17.6067 -17.6067 -15.8120 -15.8120 -11.3459 -11.3458 -10.2582 -10.2581 -8.9627 -8.9625 -6.2451 -6.2441 -5.9196 -5.9191 -2.3723 -2.3711 -1.6384 -1.6379 -0.9955 -0.9948 -0.4464 -0.4460 -0.3107 -0.3100 4.9956 4.9959 5.7811 5.7815 8.2832 8.2833 9.9978 9.9990 k = 0.2400-0.1421 0.0226 ( 2673 PWs) bands (ev): -22.5605 -22.5605 -17.6060 -17.6060 -15.8124 -15.8124 -11.3440 -11.3439 -10.2599 -10.2597 -8.9658 -8.9657 -6.2436 -6.2426 -5.8932 -5.8927 -2.3762 -2.3750 -1.6449 -1.6445 -0.9906 -0.9900 -0.4451 -0.4447 -0.3093 -0.3087 4.9841 4.9844 5.7930 5.7933 8.2310 8.2311 10.0085 10.0097 k = 0.2300-0.1361 0.0217 ( 2681 PWs) bands (ev): -22.5629 -22.5629 -17.6054 -17.6054 -15.8128 -15.8128 -11.3421 -11.3420 -10.2615 -10.2614 -8.9690 -8.9688 -6.2422 -6.2413 -5.8666 -5.8661 -2.3803 -2.3791 -1.6520 -1.6515 -0.9853 -0.9847 -0.4438 -0.4434 -0.3079 -0.3072 4.9725 4.9728 5.8048 5.8051 8.1792 8.1793 10.0196 10.0209 k = 0.2200-0.1302 0.0207 ( 2681 PWs) bands (ev): -22.5652 -22.5651 -17.6048 -17.6048 -15.8132 -15.8132 -11.3402 -11.3401 -10.2631 -10.2630 -8.9721 -8.9719 -6.2411 -6.2402 -5.8398 -5.8394 -2.3843 -2.3831 -1.6595 -1.6590 -0.9795 -0.9789 -0.4426 -0.4422 -0.3064 -0.3057 4.9609 4.9612 5.8165 5.8169 8.1281 8.1282 10.0310 10.0323 k = 0.2100-0.1243 0.0198 ( 2683 PWs) bands (ev): -22.5674 -22.5674 -17.6042 -17.6042 -15.8136 -15.8136 -11.3384 -11.3383 -10.2647 -10.2645 -8.9751 -8.9749 -6.2401 -6.2393 -5.8130 -5.8127 -2.3883 -2.3871 -1.6674 -1.6669 -0.9733 -0.9727 -0.4414 -0.4411 -0.3048 -0.3042 4.9492 4.9495 5.8282 5.8285 8.0778 8.0778 10.0426 10.0439 k = 0.2000-0.1184 0.0188 ( 2683 PWs) bands (ev): -22.5697 -22.5696 -17.6036 -17.6035 -15.8139 -15.8139 -11.3366 -11.3365 -10.2662 -10.2661 -8.9780 -8.9778 -6.2393 -6.2385 -5.7864 -5.7861 -2.3923 -2.3912 -1.6756 -1.6751 -0.9668 -0.9662 -0.4404 -0.4401 -0.3032 -0.3026 4.9376 4.9379 5.8397 5.8400 8.0285 8.0285 10.0542 10.0556 k = 0.1900-0.1125 0.0179 ( 2687 PWs) bands (ev): -22.5718 -22.5718 -17.6030 -17.6030 -15.8143 -15.8143 -11.3348 -11.3347 -10.2677 -10.2676 -8.9809 -8.9807 -6.2386 -6.2378 -5.7601 -5.7598 -2.3963 -2.3951 -1.6841 -1.6836 -0.9601 -0.9595 -0.4394 -0.4391 -0.3015 -0.3010 4.9261 4.9264 5.8511 5.8514 7.9803 7.9804 10.0657 10.0671 k = 0.1800-0.1065 0.0170 ( 2694 PWs) bands (ev): -22.5740 -22.5740 -17.6024 -17.6024 -15.8146 -15.8146 -11.3331 -11.3329 -10.2692 -10.2691 -8.9836 -8.9835 -6.2379 -6.2373 -5.7342 -5.7339 -2.4002 -2.3991 -1.6928 -1.6923 -0.9531 -0.9526 -0.4385 -0.4383 -0.2998 -0.2993 4.9147 4.9150 5.8623 5.8627 7.9335 7.9335 10.0771 10.0785 k = 0.1700-0.1006 0.0160 ( 2693 PWs) bands (ev): -22.5760 -22.5760 -17.6018 -17.6018 -15.8150 -15.8150 -11.3313 -11.3312 -10.2706 -10.2705 -8.9863 -8.9861 -6.2374 -6.2368 -5.7089 -5.7086 -2.4040 -2.4029 -1.7015 -1.7010 -0.9460 -0.9455 -0.4378 -0.4376 -0.2981 -0.2976 4.9035 4.9038 5.8734 5.8737 7.8880 7.8881 10.0881 10.0896 k = 0.1600-0.0947 0.0151 ( 2695 PWs) bands (ev): -22.5780 -22.5780 -17.6013 -17.6013 -15.8153 -15.8153 -11.3297 -11.3296 -10.2720 -10.2718 -8.9888 -8.9887 -6.2369 -6.2364 -5.6842 -5.6839 -2.4078 -2.4067 -1.7103 -1.7098 -0.9389 -0.9384 -0.4371 -0.4369 -0.2963 -0.2959 4.8926 4.8928 5.8843 5.8846 7.8442 7.8443 10.0989 10.1003 k = 0.1500-0.0888 0.0141 ( 2699 PWs) bands (ev): -22.5799 -22.5799 -17.6008 -17.6008 -15.8156 -15.8156 -11.3281 -11.3281 -10.2733 -10.2731 -8.9912 -8.9911 -6.2365 -6.2360 -5.6602 -5.6600 -2.4114 -2.4103 -1.7191 -1.7186 -0.9318 -0.9313 -0.4366 -0.4364 -0.2946 -0.2942 4.8819 4.8822 5.8949 5.8952 7.8021 7.8022 10.1092 10.1106 k = 0.1400-0.0829 0.0132 ( 2703 PWs) bands (ev): -22.5818 -22.5818 -17.6003 -17.6003 -15.8159 -15.8158 -11.3266 -11.3266 -10.2745 -10.2744 -8.9935 -8.9934 -6.2362 -6.2357 -5.6372 -5.6370 -2.4149 -2.4139 -1.7278 -1.7273 -0.9247 -0.9243 -0.4361 -0.4359 -0.2929 -0.2925 4.8717 4.8719 5.9052 5.9056 7.7619 7.7620 10.1190 10.1205 k = 0.1300-0.0769 0.0122 ( 2698 PWs) bands (ev): -22.5835 -22.5835 -17.5998 -17.5998 -15.8161 -15.8161 -11.3252 -11.3251 -10.2757 -10.2756 -8.9957 -8.9955 -6.2359 -6.2354 -5.6152 -5.6150 -2.4182 -2.4173 -1.7362 -1.7357 -0.9178 -0.9174 -0.4357 -0.4356 -0.2911 -0.2908 4.8618 4.8621 5.9153 5.9156 7.7237 7.7238 10.1284 10.1298 k = 0.1200-0.0710 0.0113 ( 2701 PWs) bands (ev): -22.5851 -22.5851 -17.5994 -17.5994 -15.8164 -15.8164 -11.3238 -11.3238 -10.2768 -10.2767 -8.9977 -8.9976 -6.2356 -6.2352 -5.5943 -5.5941 -2.4213 -2.4205 -1.7444 -1.7439 -0.9112 -0.9108 -0.4355 -0.4353 -0.2895 -0.2892 4.8524 4.8527 5.9250 5.9253 7.6876 7.6877 10.1372 10.1386 k = 0.1100-0.0651 0.0104 ( 2702 PWs) bands (ev): -22.5867 -22.5867 -17.5990 -17.5990 -15.8166 -15.8166 -11.3226 -11.3225 -10.2778 -10.2777 -8.9996 -8.9995 -6.2354 -6.2350 -5.5746 -5.5744 -2.4243 -2.4235 -1.7522 -1.7518 -0.9048 -0.9044 -0.4353 -0.4351 -0.2879 -0.2876 4.8436 4.8438 5.9343 5.9346 7.6537 7.6539 10.1456 10.1469 k = 0.1000-0.0592 0.0094 ( 2704 PWs) bands (ev): -22.5881 -22.5881 -17.5986 -17.5986 -15.8168 -15.8168 -11.3214 -11.3213 -10.2788 -10.2787 -9.0013 -9.0012 -6.2352 -6.2349 -5.5563 -5.5561 -2.4271 -2.4263 -1.7596 -1.7592 -0.8987 -0.8984 -0.4351 -0.4350 -0.2864 -0.2861 4.8353 4.8355 5.9431 5.9434 7.6222 7.6224 10.1534 10.1547 k = 0.0900-0.0533 0.0085 ( 2704 PWs) bands (ev): -22.5894 -22.5894 -17.5983 -17.5983 -15.8170 -15.8170 -11.3203 -11.3202 -10.2796 -10.2796 -9.0029 -9.0028 -6.2350 -6.2347 -5.5394 -5.5392 -2.4296 -2.4289 -1.7665 -1.7662 -0.8931 -0.8928 -0.4351 -0.4349 -0.2849 -0.2847 4.8276 4.8278 5.9514 5.9517 7.5933 7.5934 10.1606 10.1618 k = 0.0800-0.0474 0.0075 ( 2702 PWs) bands (ev): -22.5906 -22.5906 -17.5980 -17.5980 -15.8171 -15.8171 -11.3193 -11.3192 -10.2804 -10.2804 -9.0043 -9.0042 -6.2349 -6.2346 -5.5239 -5.5238 -2.4319 -2.4313 -1.7729 -1.7726 -0.8879 -0.8876 -0.4350 -0.4349 -0.2836 -0.2834 4.8206 4.8208 5.9592 5.9594 7.5669 7.5671 10.1673 10.1684 k = 0.0700-0.0414 0.0066 ( 2701 PWs) bands (ev): -22.5916 -22.5916 -17.5977 -17.5977 -15.8173 -15.8173 -11.3184 -11.3184 -10.2811 -10.2811 -9.0056 -9.0055 -6.2348 -6.2345 -5.5101 -5.5100 -2.4340 -2.4335 -1.7787 -1.7784 -0.8832 -0.8829 -0.4351 -0.4349 -0.2824 -0.2822 4.8144 4.8145 5.9662 5.9664 7.5434 7.5435 10.1734 10.1744 k = 0.0600-0.0355 0.0057 ( 2704 PWs) bands (ev): -22.5925 -22.5925 -17.5975 -17.5975 -15.8174 -15.8174 -11.3177 -11.3176 -10.2817 -10.2817 -9.0067 -9.0066 -6.2347 -6.2345 -5.4980 -5.4979 -2.4358 -2.4354 -1.7838 -1.7835 -0.8790 -0.8788 -0.4351 -0.4350 -0.2813 -0.2811 4.8088 4.8090 5.9725 5.9727 7.5226 7.5228 10.1788 10.1797 k = 0.0500-0.0296 0.0047 ( 2702 PWs) bands (ev): -22.5933 -22.5933 -17.5973 -17.5973 -15.8175 -15.8175 -11.3170 -11.3170 -10.2823 -10.2822 -9.0076 -9.0075 -6.2346 -6.2344 -5.4876 -5.4875 -2.4374 -2.4370 -1.7882 -1.7880 -0.8754 -0.8752 -0.4352 -0.4350 -0.2804 -0.2802 4.8041 4.8042 5.9780 5.9782 7.5049 7.5050 10.1835 10.1843 k = 0.0400-0.0237 0.0038 ( 2698 PWs) bands (ev): -22.5939 -22.5939 -17.5971 -17.5971 -15.8176 -15.8176 -11.3164 -11.3164 -10.2827 -10.2826 -9.0084 -9.0083 -6.2345 -6.2344 -5.4790 -5.4789 -2.4387 -2.4383 -1.7918 -1.7917 -0.8724 -0.8722 -0.4352 -0.4351 -0.2796 -0.2795 4.8002 4.8003 5.9827 5.9828 7.4903 7.4904 10.1876 10.1882 k = 0.0300-0.0178 0.0028 ( 2698 PWs) bands (ev): -22.5944 -22.5944 -17.5970 -17.5970 -15.8177 -15.8177 -11.3160 -11.3160 -10.2830 -10.2830 -9.0090 -9.0089 -6.2344 -6.2343 -5.4723 -5.4722 -2.4396 -2.4394 -1.7947 -1.7946 -0.8700 -0.8699 -0.4352 -0.4352 -0.2789 -0.2789 4.7971 4.7972 5.9863 5.9864 7.4788 7.4789 10.1908 10.1913 k = 0.0200-0.0118 0.0019 ( 2697 PWs) bands (ev): -22.5948 -22.5948 -17.5969 -17.5969 -15.8177 -15.8177 -11.3157 -11.3157 -10.2833 -10.2832 -9.0094 -9.0094 -6.2344 -6.2343 -5.4674 -5.4674 -2.4403 -2.4402 -1.7968 -1.7967 -0.8683 -0.8682 -0.4353 -0.4352 -0.2785 -0.2784 4.7949 4.7949 5.9890 5.9890 7.4705 7.4706 10.1932 10.1935 k = 0.0100-0.0059 0.0009 ( 2695 PWs) bands (ev): -22.5950 -22.5950 -17.5968 -17.5968 -15.8178 -15.8178 -11.3155 -11.3155 -10.2834 -10.2834 -9.0096 -9.0096 -6.2344 -6.2343 -5.4645 -5.4645 -2.4408 -2.4407 -1.7980 -1.7980 -0.8673 -0.8672 -0.4353 -0.4353 -0.2782 -0.2782 4.7936 4.7936 5.9906 5.9906 7.4656 7.4656 10.1946 10.1948 k = 0.0000 0.0000 0.0000 ( 2691 PWs) bands (ev): -22.5951 -22.5951 -17.5968 -17.5968 -15.8178 -15.8178 -11.3154 -11.3154 -10.2834 -10.2834 -9.0097 -9.0097 -6.2343 -6.2343 -5.4635 -5.4635 -2.4408 -2.4408 -1.7984 -1.7984 -0.8669 -0.8669 -0.4353 -0.4353 -0.2781 -0.2781 4.7931 4.7931 5.9912 5.9912 7.4639 7.4639 10.1952 10.1952 k = 0.0000 0.0000 0.0000 ( 2691 PWs) bands (ev): -22.5951 -22.5951 -17.5968 -17.5968 -15.8178 -15.8178 -11.3154 -11.3154 -10.2834 -10.2834 -9.0097 -9.0097 -6.2343 -6.2343 -5.4635 -5.4635 -2.4408 -2.4408 -1.7984 -1.7984 -0.8669 -0.8669 -0.4353 -0.4353 -0.2781 -0.2781 4.7931 4.7931 5.9912 5.9912 7.4639 7.4639 10.1952 10.1952 k =-0.0106-0.0022 0.0046 ( 2691 PWs) bands (ev): -22.5950 -22.5950 -17.5970 -17.5970 -15.8177 -15.8177 -11.3152 -11.3151 -10.2834 -10.2833 -9.0095 -9.0095 -6.2343 -6.2342 -5.4643 -5.4643 -2.4413 -2.4412 -1.7984 -1.7984 -0.8676 -0.8676 -0.4357 -0.4357 -0.2784 -0.2784 4.7931 4.7931 5.9916 5.9916 7.4655 7.4655 10.1947 10.1947 k =-0.0213-0.0044 0.0093 ( 2694 PWs) bands (ev): -22.5946 -22.5946 -17.5978 -17.5978 -15.8175 -15.8175 -11.3143 -11.3142 -10.2831 -10.2831 -9.0088 -9.0088 -6.2340 -6.2339 -5.4668 -5.4667 -2.4425 -2.4425 -1.7984 -1.7984 -0.8696 -0.8696 -0.4368 -0.4368 -0.2793 -0.2793 4.7929 4.7929 5.9928 5.9928 7.4701 7.4702 10.1933 10.1934 k =-0.0319-0.0065 0.0139 ( 2696 PWs) bands (ev): -22.5941 -22.5941 -17.5991 -17.5991 -15.8171 -15.8171 -11.3128 -11.3127 -10.2827 -10.2826 -9.0077 -9.0077 -6.2336 -6.2335 -5.4708 -5.4707 -2.4446 -2.4445 -1.7985 -1.7984 -0.8730 -0.8729 -0.4388 -0.4387 -0.2808 -0.2808 4.7925 4.7925 5.9948 5.9948 7.4779 7.4780 10.1909 10.1910 k =-0.0426-0.0087 0.0185 ( 2697 PWs) bands (ev): -22.5933 -22.5933 -17.6009 -17.6009 -15.8166 -15.8165 -11.3108 -11.3106 -10.2821 -10.2820 -9.0061 -9.0061 -6.2331 -6.2328 -5.4764 -5.4763 -2.4475 -2.4473 -1.7985 -1.7984 -0.8777 -0.8776 -0.4415 -0.4414 -0.2829 -0.2828 4.7920 4.7920 5.9976 5.9976 7.4888 7.4889 10.1877 10.1878 k =-0.0532-0.0109 0.0231 ( 2697 PWs) bands (ev): -22.5923 -22.5923 -17.6032 -17.6031 -15.8159 -15.8158 -11.3081 -11.3079 -10.2813 -10.2812 -9.0041 -9.0040 -6.2323 -6.2320 -5.4835 -5.4834 -2.4512 -2.4510 -1.7987 -1.7985 -0.8836 -0.8835 -0.4449 -0.4449 -0.2856 -0.2854 4.7913 4.7913 6.0012 6.0012 7.5027 7.5028 10.1834 10.1836 k =-0.0638-0.0131 0.0278 ( 2694 PWs) bands (ev): -22.5911 -22.5911 -17.6059 -17.6059 -15.8150 -15.8150 -11.3050 -11.3047 -10.2804 -10.2802 -9.0016 -9.0015 -6.2314 -6.2310 -5.4920 -5.4920 -2.4556 -2.4554 -1.7989 -1.7987 -0.8908 -0.8906 -0.4491 -0.4490 -0.2887 -0.2886 4.7904 4.7904 6.0057 6.0057 7.5197 7.5198 10.1783 10.1785 k =-0.0745-0.0152 0.0324 ( 2692 PWs) bands (ev): -22.5897 -22.5897 -17.6092 -17.6091 -15.8141 -15.8140 -11.3012 -11.3009 -10.2792 -10.2791 -8.9986 -8.9986 -6.2303 -6.2299 -5.5021 -5.5020 -2.4609 -2.4606 -1.7992 -1.7990 -0.8991 -0.8989 -0.4540 -0.4539 -0.2924 -0.2922 4.7892 4.7893 6.0109 6.0109 7.5396 7.5398 10.1724 10.1726 k =-0.0851-0.0174 0.0370 ( 2699 PWs) bands (ev): -22.5881 -22.5881 -17.6128 -17.6128 -15.8130 -15.8129 -11.2970 -11.2966 -10.2780 -10.2778 -8.9952 -8.9952 -6.2291 -6.2286 -5.5134 -5.5133 -2.4670 -2.4667 -1.7997 -1.7995 -0.9085 -0.9083 -0.4596 -0.4595 -0.2964 -0.2962 4.7879 4.7879 6.0168 6.0169 7.5625 7.5627 10.1656 10.1658 k =-0.0957-0.0196 0.0416 ( 2699 PWs) bands (ev): -22.5862 -22.5862 -17.6170 -17.6169 -15.8117 -15.8117 -11.2922 -11.2918 -10.2766 -10.2764 -8.9914 -8.9913 -6.2278 -6.2273 -5.5261 -5.5260 -2.4738 -2.4735 -1.8005 -1.8002 -0.9189 -0.9187 -0.4659 -0.4657 -0.3009 -0.3006 4.7862 4.7862 6.0236 6.0236 7.5883 7.5885 10.1581 10.1583 k =-0.1064-0.0218 0.0463 ( 2698 PWs) bands (ev): -22.5842 -22.5842 -17.6215 -17.6214 -15.8104 -15.8103 -11.2870 -11.2866 -10.2750 -10.2748 -8.9871 -8.9871 -6.2263 -6.2257 -5.5400 -5.5399 -2.4814 -2.4811 -1.8015 -1.8012 -0.9302 -0.9300 -0.4728 -0.4726 -0.3056 -0.3053 4.7842 4.7843 6.0311 6.0311 7.6170 7.6172 10.1499 10.1502 k =-0.1170-0.0240 0.0509 ( 2702 PWs) bands (ev): -22.5820 -22.5820 -17.6264 -17.6263 -15.8090 -15.8088 -11.2813 -11.2809 -10.2733 -10.2730 -8.9824 -8.9823 -6.2247 -6.2241 -5.5550 -5.5549 -2.4898 -2.4894 -1.8028 -1.8025 -0.9424 -0.9422 -0.4803 -0.4802 -0.3107 -0.3103 4.7819 4.7819 6.0393 6.0393 7.6484 7.6486 10.1411 10.1414 k =-0.1277-0.0261 0.0555 ( 2703 PWs) bands (ev): -22.5797 -22.5797 -17.6317 -17.6316 -15.8074 -15.8073 -11.2752 -11.2747 -10.2714 -10.2712 -8.9773 -8.9772 -6.2231 -6.2224 -5.5710 -5.5709 -2.4988 -2.4984 -1.8044 -1.8041 -0.9554 -0.9551 -0.4885 -0.4882 -0.3160 -0.3156 4.7793 4.7793 6.0481 6.0482 7.6825 7.6828 10.1318 10.1322 k =-0.1383-0.0283 0.0601 ( 2706 PWs) bands (ev): -22.5772 -22.5772 -17.6373 -17.6372 -15.8058 -15.8057 -11.2688 -11.2682 -10.2694 -10.2692 -8.9717 -8.9716 -6.2213 -6.2206 -5.5880 -5.5879 -2.5086 -2.5081 -1.8065 -1.8062 -0.9689 -0.9687 -0.4972 -0.4969 -0.3216 -0.3211 4.7763 4.7763 6.0576 6.0577 7.7193 7.7196 10.1222 10.1226 k =-0.1489-0.0305 0.0648 ( 2706 PWs) bands (ev): -22.5745 -22.5745 -17.6432 -17.6432 -15.8041 -15.8039 -11.2620 -11.2614 -10.2673 -10.2670 -8.9657 -8.9656 -6.2195 -6.2188 -5.6059 -5.6057 -2.5190 -2.5185 -1.8090 -1.8087 -0.9831 -0.9828 -0.5063 -0.5060 -0.3272 -0.3267 4.7729 4.7729 6.0677 6.0678 7.7587 7.7590 10.1123 10.1128 k =-0.1596-0.0327 0.0694 ( 2707 PWs) bands (ev): -22.5717 -22.5717 -17.6494 -17.6494 -15.8023 -15.8022 -11.2548 -11.2543 -10.2651 -10.2648 -8.9593 -8.9592 -6.2177 -6.2169 -5.6245 -5.6243 -2.5301 -2.5296 -1.8120 -1.8116 -0.9976 -0.9974 -0.5159 -0.5155 -0.3330 -0.3324 4.7691 4.7691 6.0783 6.0784 7.8006 7.8009 10.1022 10.1028 k =-0.1702-0.0348 0.0740 ( 2707 PWs) bands (ev): -22.5688 -22.5688 -17.6559 -17.6558 -15.8005 -15.8003 -11.2474 -11.2468 -10.2628 -10.2625 -8.9526 -8.9524 -6.2158 -6.2149 -5.6437 -5.6435 -2.5418 -2.5412 -1.8156 -1.8152 -1.0125 -1.0123 -0.5259 -0.5255 -0.3389 -0.3382 4.7649 4.7650 6.0893 6.0895 7.8449 7.8452 10.0921 10.0927 k =-0.1809-0.0370 0.0787 ( 2705 PWs) bands (ev): -22.5657 -22.5657 -17.6626 -17.6625 -15.7986 -15.7984 -11.2398 -11.2392 -10.2603 -10.2600 -8.9454 -8.9453 -6.2138 -6.2130 -5.6635 -5.6633 -2.5540 -2.5535 -1.8197 -1.8192 -1.0277 -1.0274 -0.5362 -0.5357 -0.3447 -0.3440 4.7604 4.7604 6.1008 6.1010 7.8915 7.8919 10.0820 10.0827 k =-0.1915-0.0392 0.0833 ( 2711 PWs) bands (ev): -22.5626 -22.5626 -17.6694 -17.6694 -15.7967 -15.7965 -11.2320 -11.2313 -10.2578 -10.2575 -8.9379 -8.9378 -6.2119 -6.2110 -5.6837 -5.6836 -2.5668 -2.5662 -1.8244 -1.8239 -1.0430 -1.0427 -0.5468 -0.5462 -0.3506 -0.3498 4.7555 4.7555 6.1126 6.1128 7.9403 7.9407 10.0721 10.0729 k =-0.2021-0.0414 0.0879 ( 2710 PWs) bands (ev): -22.5593 -22.5593 -17.6765 -17.6764 -15.7947 -15.7945 -11.2240 -11.2233 -10.2552 -10.2549 -8.9301 -8.9299 -6.2100 -6.2091 -5.7043 -5.7041 -2.5800 -2.5794 -1.8296 -1.8292 -1.0583 -1.0580 -0.5575 -0.5570 -0.3564 -0.3556 4.7502 4.7503 6.1247 6.1249 7.9912 7.9917 10.0624 10.0633 k =-0.2128-0.0436 0.0925 ( 2711 PWs) bands (ev): -22.5560 -22.5560 -17.6836 -17.6836 -15.7927 -15.7926 -11.2159 -11.2152 -10.2526 -10.2522 -8.9219 -8.9218 -6.2081 -6.2072 -5.7251 -5.7250 -2.5937 -2.5931 -1.8355 -1.8350 -1.0736 -1.0734 -0.5685 -0.5678 -0.3622 -0.3613 4.7446 4.7446 6.1369 6.1372 8.0441 8.0446 10.0531 10.0540 k =-0.2234-0.0457 0.0972 ( 2709 PWs) bands (ev): -22.5526 -22.5526 -17.6909 -17.6908 -15.7908 -15.7906 -11.2076 -11.2069 -10.2498 -10.2495 -8.9135 -8.9133 -6.2063 -6.2053 -5.7461 -5.7459 -2.6077 -2.6071 -1.8420 -1.8415 -1.0888 -1.0885 -0.5795 -0.5788 -0.3679 -0.3669 4.7387 4.7387 6.1493 6.1496 8.0988 8.0993 10.0442 10.0451 k =-0.2340-0.0479 0.1018 ( 2710 PWs) bands (ev): -22.5492 -22.5492 -17.6982 -17.6981 -15.7888 -15.7886 -11.1994 -11.1987 -10.2471 -10.2467 -8.9048 -8.9046 -6.2045 -6.2035 -5.7671 -5.7670 -2.6221 -2.6214 -1.8491 -1.8485 -1.1038 -1.1035 -0.5905 -0.5898 -0.3734 -0.3724 4.7324 4.7325 6.1618 6.1621 8.1551 8.1556 10.0357 10.0367 k =-0.2447-0.0501 0.1064 ( 2709 PWs) bands (ev): -22.5458 -22.5458 -17.7055 -17.7055 -15.7868 -15.7867 -11.1911 -11.1904 -10.2442 -10.2439 -8.8959 -8.8957 -6.2027 -6.2018 -5.7881 -5.7879 -2.6366 -2.6360 -1.8566 -1.8561 -1.1185 -1.1182 -0.6015 -0.6007 -0.3788 -0.3778 4.7259 4.7260 6.1743 6.1746 8.2128 8.2134 10.0278 10.0289 k =-0.2553-0.0523 0.1110 ( 2706 PWs) bands (ev): -22.5423 -22.5423 -17.7129 -17.7128 -15.7849 -15.7847 -11.1829 -11.1822 -10.2414 -10.2410 -8.8867 -8.8866 -6.2011 -6.2001 -5.8089 -5.8087 -2.6514 -2.6508 -1.8647 -1.8641 -1.1329 -1.1326 -0.6124 -0.6116 -0.3840 -0.3830 4.7192 4.7193 6.1867 6.1871 8.2719 8.2725 10.0206 10.0218 k =-0.2660-0.0544 0.1157 ( 2706 PWs) bands (ev): -22.5389 -22.5389 -17.7201 -17.7201 -15.7830 -15.7828 -11.1748 -11.1741 -10.2385 -10.2382 -8.8775 -8.8773 -6.1995 -6.1986 -5.8295 -5.8293 -2.6663 -2.6656 -1.8733 -1.8727 -1.1468 -1.1466 -0.6232 -0.6224 -0.3891 -0.3880 4.7123 4.7124 6.1990 6.1994 8.3319 8.3326 10.0142 10.0154 k =-0.2766-0.0566 0.1203 ( 2703 PWs) bands (ev): -22.5354 -22.5354 -17.7274 -17.7273 -15.7811 -15.7810 -11.1668 -11.1661 -10.2357 -10.2353 -8.8681 -8.8679 -6.1981 -6.1971 -5.8498 -5.8496 -2.6812 -2.6806 -1.8822 -1.8816 -1.1603 -1.1601 -0.6338 -0.6330 -0.3939 -0.3928 4.7052 4.7053 6.2112 6.2116 8.3928 8.3935 10.0086 10.0099 k =-0.2872-0.0588 0.1249 ( 2703 PWs) bands (ev): -22.5320 -22.5320 -17.7345 -17.7344 -15.7793 -15.7791 -11.1589 -11.1582 -10.2328 -10.2325 -8.8587 -8.8585 -6.1967 -6.1957 -5.8697 -5.8695 -2.6962 -2.6955 -1.8915 -1.8909 -1.1734 -1.1731 -0.6442 -0.6434 -0.3986 -0.3975 4.6981 4.6982 6.2232 6.2236 8.4541 8.4549 10.0040 10.0053 k =-0.2979-0.0610 0.1295 ( 2704 PWs) bands (ev): -22.5286 -22.5286 -17.7415 -17.7414 -15.7775 -15.7774 -11.1512 -11.1505 -10.2300 -10.2296 -8.8492 -8.8491 -6.1955 -6.1945 -5.8891 -5.8888 -2.7110 -2.7103 -1.9011 -1.9005 -1.1859 -1.1856 -0.6543 -0.6535 -0.4030 -0.4019 4.6909 4.6910 6.2349 6.2352 8.5157 8.5166 10.0004 10.0018 k =-0.3085-0.0632 0.1342 ( 2702 PWs) bands (ev): -22.5253 -22.5253 -17.7483 -17.7483 -15.7758 -15.7756 -11.1437 -11.1431 -10.2272 -10.2268 -8.8398 -8.8396 -6.1944 -6.1934 -5.9079 -5.9077 -2.7256 -2.7250 -1.9109 -1.9103 -1.1978 -1.1976 -0.6642 -0.6634 -0.4072 -0.4061 4.6837 4.6838 6.2462 6.2466 8.5771 8.5780 9.9980 9.9995 k =-0.3191-0.0653 0.1388 ( 2703 PWs) bands (ev): -22.5221 -22.5221 -17.7550 -17.7549 -15.7741 -15.7740 -11.1365 -11.1358 -10.2244 -10.2241 -8.8305 -8.8303 -6.1934 -6.1925 -5.9261 -5.9258 -2.7401 -2.7394 -1.9207 -1.9202 -1.2092 -1.2090 -0.6736 -0.6729 -0.4112 -0.4101 4.6765 4.6766 6.2572 6.2576 8.6380 8.6390 9.9970 9.9985 k =-0.3298-0.0675 0.1434 ( 2703 PWs) bands (ev): -22.5190 -22.5190 -17.7614 -17.7613 -15.7726 -15.7724 -11.1296 -11.1289 -10.2217 -10.2214 -8.8213 -8.8211 -6.1926 -6.1916 -5.9436 -5.9433 -2.7541 -2.7535 -1.9306 -1.9300 -1.2200 -1.2198 -0.6828 -0.6820 -0.4149 -0.4139 4.6694 4.6695 6.2679 6.2682 8.6981 8.6992 9.9974 9.9990 k =-0.3404-0.0697 0.1481 ( 2702 PWs) bands (ev): -22.5160 -22.5160 -17.7676 -17.7675 -15.7710 -15.7709 -11.1229 -11.1223 -10.2191 -10.2188 -8.8122 -8.8121 -6.1919 -6.1910 -5.9603 -5.9599 -2.7678 -2.7672 -1.9404 -1.9399 -1.2301 -1.2299 -0.6915 -0.6907 -0.4184 -0.4174 4.6624 4.6625 6.2780 6.2784 8.7568 8.7580 9.9994 10.0011 k =-0.3511-0.0719 0.1527 ( 2705 PWs) bands (ev): -22.5131 -22.5131 -17.7735 -17.7734 -15.7696 -15.7695 -11.1166 -11.1160 -10.2165 -10.2163 -8.8035 -8.8033 -6.1914 -6.1904 -5.9761 -5.9758 -2.7811 -2.7805 -1.9501 -1.9496 -1.2397 -1.2395 -0.6997 -0.6990 -0.4216 -0.4206 4.6556 4.6557 6.2877 6.2881 8.8139 8.8151 10.0032 10.0049 k =-0.3617-0.0740 0.1573 ( 2706 PWs) bands (ev): -22.5103 -22.5103 -17.7791 -17.7790 -15.7683 -15.7681 -11.1106 -11.1100 -10.2141 -10.2138 -8.7950 -8.7949 -6.1910 -6.1901 -5.9911 -5.9907 -2.7937 -2.7932 -1.9595 -1.9590 -1.2485 -1.2484 -0.7076 -0.7069 -0.4246 -0.4237 4.6490 4.6491 6.2969 6.2973 8.8688 8.8700 10.0089 10.0106 k =-0.3723-0.0762 0.1619 ( 2701 PWs) bands (ev): -22.5077 -22.5077 -17.7844 -17.7843 -15.7670 -15.7669 -11.1050 -11.1044 -10.2118 -10.2115 -8.7869 -8.7868 -6.1907 -6.1898 -6.0050 -6.0046 -2.8058 -2.8053 -1.9686 -1.9681 -1.2568 -1.2566 -0.7149 -0.7142 -0.4273 -0.4265 4.6428 4.6429 6.3056 6.3059 8.9210 8.9223 10.0165 10.0182 k =-0.3830-0.0784 0.1666 ( 2701 PWs) bands (ev): -22.5052 -22.5052 -17.7893 -17.7893 -15.7658 -15.7657 -11.0997 -11.0992 -10.2096 -10.2094 -8.7792 -8.7791 -6.1905 -6.1897 -6.0180 -6.0176 -2.8172 -2.8167 -1.9773 -1.9768 -1.2644 -1.2643 -0.7217 -0.7211 -0.4299 -0.4290 4.6368 4.6369 6.3137 6.3140 8.9702 8.9715 10.0261 10.0279 k =-0.3936-0.0806 0.1712 ( 2702 PWs) bands (ev): -22.5029 -22.5029 -17.7939 -17.7939 -15.7647 -15.7646 -11.0949 -11.0944 -10.2075 -10.2073 -8.7720 -8.7719 -6.1905 -6.1897 -6.0299 -6.0294 -2.8278 -2.8274 -1.9855 -1.9850 -1.2713 -1.2712 -0.7280 -0.7274 -0.4321 -0.4314 4.6312 4.6313 6.3212 6.3215 9.0158 9.0172 10.0377 10.0395 k =-0.4043-0.0828 0.1758 ( 2700 PWs) bands (ev): -22.5008 -22.5008 -17.7981 -17.7981 -15.7637 -15.7636 -11.0905 -11.0901 -10.2056 -10.2054 -8.7653 -8.7652 -6.1906 -6.1898 -6.0407 -6.0402 -2.8376 -2.8372 -1.9931 -1.9927 -1.2776 -1.2775 -0.7338 -0.7332 -0.4341 -0.4334 4.6260 4.6261 6.3280 6.3283 9.0576 9.0590 10.0512 10.0529 k =-0.4149-0.0849 0.1804 ( 2700 PWs) bands (ev): -22.4989 -22.4989 -17.8019 -17.8019 -15.7628 -15.7628 -11.0865 -11.0861 -10.2039 -10.2037 -8.7591 -8.7590 -6.1908 -6.1900 -6.0503 -6.0499 -2.8466 -2.8462 -2.0001 -1.9998 -1.2833 -1.2832 -0.7389 -0.7385 -0.4359 -0.4353 4.6213 4.6214 6.3342 6.3345 9.0953 9.0966 10.0663 10.0679 k =-0.4255-0.0871 0.1851 ( 2699 PWs) bands (ev): -22.4972 -22.4972 -17.8053 -17.8053 -15.7620 -15.7620 -11.0829 -11.0826 -10.2023 -10.2022 -8.7536 -8.7535 -6.1910 -6.1904 -6.0589 -6.0585 -2.8546 -2.8543 -2.0065 -2.0061 -1.2882 -1.2882 -0.7435 -0.7431 -0.4375 -0.4369 4.6170 4.6171 6.3397 6.3400 9.1286 9.1298 10.0825 10.0840 k =-0.4362-0.0893 0.1897 ( 2699 PWs) bands (ev): -22.4957 -22.4957 -17.8083 -17.8083 -15.7613 -15.7613 -11.0798 -11.0795 -10.2010 -10.2008 -8.7487 -8.7486 -6.1913 -6.1907 -6.0662 -6.0658 -2.8617 -2.8614 -2.0120 -2.0118 -1.2926 -1.2925 -0.7476 -0.7472 -0.4388 -0.4383 4.6132 4.6133 6.3446 6.3448 9.1573 9.1584 10.0993 10.1007 k =-0.4468-0.0915 0.1943 ( 2699 PWs) bands (ev): -22.4944 -22.4944 -17.8109 -17.8108 -15.7608 -15.7607 -11.0772 -11.0769 -10.1998 -10.1997 -8.7445 -8.7444 -6.1917 -6.1912 -6.0724 -6.0721 -2.8677 -2.8675 -2.0169 -2.0166 -1.2962 -1.2961 -0.7510 -0.7507 -0.4400 -0.4395 4.6100 4.6101 6.3487 6.3489 9.1815 9.1825 10.1159 10.1171 k =-0.4574-0.0937 0.1990 ( 2699 PWs) bands (ev): -22.4934 -22.4934 -17.8129 -17.8129 -15.7603 -15.7602 -11.0750 -11.0748 -10.1988 -10.1987 -8.7410 -8.7409 -6.1920 -6.1916 -6.0774 -6.0772 -2.8727 -2.8725 -2.0209 -2.0207 -1.2992 -1.2992 -0.7538 -0.7535 -0.4408 -0.4405 4.6073 4.6074 6.3521 6.3522 9.2012 9.2020 10.1314 10.1324 k =-0.4681-0.0958 0.2036 ( 2703 PWs) bands (ev): -22.4926 -22.4926 -17.8146 -17.8146 -15.7599 -15.7599 -11.0733 -11.0732 -10.1981 -10.1980 -8.7382 -8.7382 -6.1923 -6.1920 -6.0813 -6.0811 -2.8766 -2.8765 -2.0240 -2.0239 -1.3015 -1.3015 -0.7560 -0.7558 -0.4415 -0.4413 4.6052 4.6052 6.3547 6.3548 9.2163 9.2169 10.1449 10.1457 k =-0.4787-0.0980 0.2082 ( 2702 PWs) bands (ev): -22.4920 -22.4920 -17.8158 -17.8157 -15.7596 -15.7596 -11.0721 -11.0720 -10.1975 -10.1974 -8.7362 -8.7362 -6.1925 -6.1923 -6.0841 -6.0839 -2.8794 -2.8793 -2.0262 -2.0262 -1.3032 -1.3032 -0.7575 -0.7574 -0.4420 -0.4418 4.6037 4.6037 6.3566 6.3567 9.2271 9.2275 10.1554 10.1560 k =-0.4894-0.1002 0.2128 ( 2701 PWs) bands (ev): -22.4916 -22.4916 -17.8165 -17.8165 -15.7595 -15.7595 -11.0713 -11.0713 -10.1971 -10.1971 -8.7350 -8.7350 -6.1926 -6.1925 -6.0857 -6.0856 -2.8811 -2.8810 -2.0276 -2.0275 -1.3042 -1.3042 -0.7584 -0.7584 -0.4423 -0.4422 4.6028 4.6028 6.3578 6.3578 9.2336 9.2338 10.1622 10.1625 k =-0.5000-0.1024 0.2175 ( 2702 PWs) bands (ev): -22.4915 -22.4915 -17.8167 -17.8167 -15.7594 -15.7594 -11.0711 -11.0711 -10.1970 -10.1970 -8.7346 -8.7346 -6.1926 -6.1926 -6.0862 -6.0862 -2.8816 -2.8816 -2.0280 -2.0280 -1.3045 -1.3045 -0.7587 -0.7587 -0.4424 -0.4424 4.6025 4.6025 6.3582 6.3582 9.2358 9.2358 10.1646 10.1646 k =-0.5000-0.5007 0.0556 ( 2694 PWs) bands (ev): -22.4822 -22.4822 -17.8090 -17.8090 -15.8089 -15.8089 -11.0477 -11.0477 -10.2843 -10.2843 -8.5615 -8.5615 -6.2404 -6.2404 -6.2023 -6.2023 -2.9097 -2.9097 -2.0601 -2.0601 -1.0709 -1.0709 -0.7953 -0.7953 -0.3671 -0.3671 5.1384 5.1384 5.9231 5.9231 8.8927 8.8927 10.4488 10.4488 k =-0.4917-0.4923 0.0547 ( 2693 PWs) bands (ev): -22.4823 -22.4823 -17.8089 -17.8089 -15.8090 -15.8090 -11.0479 -11.0479 -10.2841 -10.2841 -8.5618 -8.5618 -6.2399 -6.2399 -6.2020 -6.2019 -2.9098 -2.9097 -2.0597 -2.0596 -1.0713 -1.0712 -0.7951 -0.7951 -0.3676 -0.3675 5.1384 5.1384 5.9231 5.9231 8.8924 8.8925 10.4481 10.4483 k =-0.4833-0.4840 0.0537 ( 2692 PWs) bands (ev): -22.4825 -22.4825 -17.8086 -17.8086 -15.8092 -15.8092 -11.0486 -11.0485 -10.2834 -10.2834 -8.5626 -8.5625 -6.2384 -6.2383 -6.2009 -6.2008 -2.9100 -2.9098 -2.0584 -2.0583 -1.0725 -1.0724 -0.7948 -0.7947 -0.3691 -0.3689 5.1386 5.1386 5.9228 5.9229 8.8916 8.8918 10.4460 10.4463 k =-0.4750-0.4756 0.0528 ( 2693 PWs) bands (ev): -22.4828 -22.4828 -17.8081 -17.8081 -15.8095 -15.8095 -11.0497 -11.0496 -10.2824 -10.2824 -8.5639 -8.5638 -6.2358 -6.2357 -6.1991 -6.1990 -2.9103 -2.9101 -2.0563 -2.0562 -1.0746 -1.0744 -0.7941 -0.7940 -0.3715 -0.3712 5.1388 5.1389 5.9225 5.9226 8.8903 8.8906 10.4422 10.4426 k =-0.4667-0.4673 0.0519 ( 2697 PWs) bands (ev): -22.4832 -22.4832 -17.8075 -17.8075 -15.8100 -15.8099 -11.0513 -11.0511 -10.2809 -10.2809 -8.5658 -8.5657 -6.2323 -6.2322 -6.1966 -6.1964 -2.9107 -2.9104 -2.0534 -2.0533 -1.0774 -1.0771 -0.7933 -0.7931 -0.3747 -0.3743 5.1391 5.1391 5.9221 5.9222 8.8884 8.8887 10.4363 10.4368 k =-0.4583-0.4589 0.0510 ( 2695 PWs) bands (ev): -22.4838 -22.4838 -17.8067 -17.8066 -15.8105 -15.8105 -11.0532 -11.0531 -10.2791 -10.2791 -8.5682 -8.5680 -6.2278 -6.2276 -6.1933 -6.1931 -2.9112 -2.9109 -2.0497 -2.0496 -1.0809 -1.0805 -0.7921 -0.7920 -0.3787 -0.3783 5.1394 5.1394 5.9217 5.9218 8.8857 8.8861 10.4277 10.4284 k =-0.4500-0.4506 0.0500 ( 2697 PWs) bands (ev): -22.4845 -22.4845 -17.8056 -17.8056 -15.8112 -15.8111 -11.0557 -11.0555 -10.2768 -10.2768 -8.5711 -8.5709 -6.2222 -6.2220 -6.1895 -6.1892 -2.9118 -2.9114 -2.0452 -2.0450 -1.0850 -1.0846 -0.7908 -0.7906 -0.3835 -0.3830 5.1396 5.1396 5.9213 5.9214 8.8821 8.8827 10.4159 10.4167 k =-0.4417-0.4423 0.0491 ( 2696 PWs) bands (ev): -22.4853 -22.4853 -17.8044 -17.8044 -15.8120 -15.8119 -11.0586 -11.0584 -10.2741 -10.2741 -8.5746 -8.5743 -6.2158 -6.2155 -6.1850 -6.1847 -2.9125 -2.9120 -2.0400 -2.0397 -1.0898 -1.0893 -0.7893 -0.7891 -0.3889 -0.3883 5.1397 5.1397 5.9210 5.9211 8.8775 8.8781 10.4006 10.4014 k =-0.4333-0.4339 0.0482 ( 2694 PWs) bands (ev): -22.4862 -22.4862 -17.8030 -17.8030 -15.8128 -15.8127 -11.0619 -11.0617 -10.2711 -10.2711 -8.5785 -8.5782 -6.2084 -6.2081 -6.1799 -6.1796 -2.9132 -2.9126 -2.0339 -2.0337 -1.0950 -1.0945 -0.7876 -0.7874 -0.3949 -0.3942 5.1396 5.1397 5.9209 5.9211 8.8717 8.8724 10.3815 10.3824 k =-0.4250-0.4256 0.0473 ( 2693 PWs) bands (ev): -22.4873 -22.4873 -17.8014 -17.8013 -15.8137 -15.8137 -11.0657 -11.0654 -10.2677 -10.2677 -8.5829 -8.5826 -6.2001 -6.1997 -6.1743 -6.1739 -2.9138 -2.9132 -2.0272 -2.0269 -1.1006 -1.1001 -0.7858 -0.7855 -0.4013 -0.4006 5.1392 5.1393 5.9211 5.9213 8.8646 8.8653 10.3587 10.3597 k =-0.4167-0.4172 0.0463 ( 2693 PWs) bands (ev): -22.4885 -22.4884 -17.7996 -17.7995 -15.8148 -15.8147 -11.0699 -11.0696 -10.2640 -10.2640 -8.5879 -8.5876 -6.1911 -6.1906 -6.1682 -6.1676 -2.9145 -2.9138 -2.0198 -2.0195 -1.1066 -1.1060 -0.7839 -0.7836 -0.4081 -0.4073 5.1384 5.1385 5.9216 5.9218 8.8559 8.8567 10.3326 10.3336 k =-0.4083-0.4089 0.0454 ( 2694 PWs) bands (ev): -22.4898 -22.4898 -17.7976 -17.7975 -15.8158 -15.8158 -11.0746 -11.0742 -10.2600 -10.2600 -8.5933 -8.5930 -6.1813 -6.1806 -6.1616 -6.1609 -2.9150 -2.9143 -2.0118 -2.0115 -1.1128 -1.1121 -0.7819 -0.7816 -0.4150 -0.4142 5.1372 5.1373 5.9225 5.9228 8.8455 8.8464 10.3037 10.3048 k =-0.4000-0.4005 0.0445 ( 2696 PWs) bands (ev): -22.4912 -22.4912 -17.7954 -17.7953 -15.8170 -15.8169 -11.0796 -11.0793 -10.2557 -10.2557 -8.5993 -8.5989 -6.1709 -6.1701 -6.1544 -6.1536 -2.9154 -2.9147 -2.0032 -2.0029 -1.1192 -1.1184 -0.7799 -0.7795 -0.4220 -0.4211 5.1354 5.1356 5.9239 5.9242 8.8333 8.8342 10.2725 10.2736 k =-0.3917-0.3922 0.0435 ( 2703 PWs) bands (ev): -22.4927 -22.4927 -17.7930 -17.7930 -15.8181 -15.8180 -11.0851 -11.0847 -10.2512 -10.2512 -8.6057 -8.6053 -6.1603 -6.1593 -6.1465 -6.1454 -2.9157 -2.9149 -1.9941 -1.9937 -1.1256 -1.1248 -0.7778 -0.7775 -0.4290 -0.4281 5.1330 5.1332 5.9259 5.9262 8.8192 8.8201 10.2395 10.2406 k =-0.3833-0.3838 0.0426 ( 2703 PWs) bands (ev): -22.4944 -22.4944 -17.7904 -17.7904 -15.8193 -15.8192 -11.0909 -11.0905 -10.2465 -10.2464 -8.6125 -8.6121 -6.1501 -6.1490 -6.1372 -6.1360 -2.9157 -2.9149 -1.9845 -1.9841 -1.1319 -1.1311 -0.7758 -0.7754 -0.4357 -0.4348 5.1300 5.1302 5.9285 5.9288 8.8031 8.8041 10.2052 10.2063 k =-0.3750-0.3755 0.0417 ( 2704 PWs) bands (ev): -22.4961 -22.4961 -17.7876 -17.7876 -15.8205 -15.8204 -11.0971 -11.0967 -10.2416 -10.2415 -8.6199 -8.6194 -6.1407 -6.1397 -6.1259 -6.1248 -2.9154 -2.9146 -1.9745 -1.9740 -1.1380 -1.1371 -0.7738 -0.7734 -0.4421 -0.4412 5.1263 5.1264 5.9317 5.9321 8.7849 8.7859 10.1699 10.1710 k =-0.3667-0.3672 0.0408 ( 2701 PWs) bands (ev): -22.4980 -22.4980 -17.7846 -17.7846 -15.8217 -15.8216 -11.1037 -11.1032 -10.2366 -10.2366 -8.6276 -8.6272 -6.1324 -6.1316 -6.1129 -6.1120 -2.9148 -2.9139 -1.9641 -1.9636 -1.1438 -1.1430 -0.7719 -0.7714 -0.4481 -0.4471 5.1218 5.1220 5.9356 5.9359 8.7648 8.7658 10.1341 10.1352 k =-0.3583-0.3588 0.0398 ( 2703 PWs) bands (ev): -22.5000 -22.5000 -17.7814 -17.7813 -15.8228 -15.8227 -11.1105 -11.1101 -10.2316 -10.2315 -8.6358 -8.6354 -6.1247 -6.1242 -6.0986 -6.0979 -2.9137 -2.9128 -1.9535 -1.9530 -1.1493 -1.1484 -0.7701 -0.7695 -0.4534 -0.4524 5.1165 5.1167 5.9401 5.9405 8.7426 8.7436 10.0980 10.0990 k =-0.3500-0.3505 0.0389 ( 2706 PWs) bands (ev): -22.5021 -22.5021 -17.7780 -17.7779 -15.8240 -15.8239 -11.1177 -11.1172 -10.2265 -10.2265 -8.6445 -8.6440 -6.1176 -6.1172 -6.0833 -6.0828 -2.9122 -2.9112 -1.9426 -1.9421 -1.1543 -1.1534 -0.7683 -0.7678 -0.4581 -0.4570 5.1104 5.1106 5.9452 5.9456 8.7185 8.7195 10.0618 10.0628 k =-0.3417-0.3421 0.0380 ( 2708 PWs) bands (ev): -22.5043 -22.5042 -17.7744 -17.7743 -15.8251 -15.8250 -11.1250 -11.1245 -10.2215 -10.2214 -8.6535 -8.6530 -6.1110 -6.1107 -6.0673 -6.0669 -2.9100 -2.9091 -1.9316 -1.9311 -1.1588 -1.1578 -0.7666 -0.7660 -0.4619 -0.4609 5.1036 5.1038 5.9509 5.9513 8.6925 8.6935 10.0258 10.0267 k =-0.3333-0.3338 0.0371 ( 2709 PWs) bands (ev): -22.5065 -22.5065 -17.7706 -17.7705 -15.8261 -15.8260 -11.1326 -11.1321 -10.2166 -10.2165 -8.6629 -8.6624 -6.1048 -6.1045 -6.0507 -6.0504 -2.9073 -2.9063 -1.9206 -1.9200 -1.1626 -1.1616 -0.7650 -0.7644 -0.4649 -0.4639 5.0960 5.0962 5.9571 5.9575 8.6648 8.6658 9.9902 9.9911 k =-0.3250-0.3254 0.0361 ( 2710 PWs) bands (ev): -22.5089 -22.5089 -17.7666 -17.7665 -15.8271 -15.8270 -11.1404 -11.1398 -10.2119 -10.2118 -8.6728 -8.6722 -6.0991 -6.0989 -6.0335 -6.0332 -2.9038 -2.9028 -1.9096 -1.9090 -1.1656 -1.1646 -0.7634 -0.7627 -0.4670 -0.4660 5.0877 5.0879 5.9637 5.9642 8.6354 8.6363 9.9553 9.9561 k =-0.3167-0.3171 0.0352 ( 2710 PWs) bands (ev): -22.5114 -22.5114 -17.7624 -17.7624 -15.8281 -15.8279 -11.1483 -11.1477 -10.2073 -10.2072 -8.6829 -8.6824 -6.0940 -6.0938 -6.0157 -6.0155 -2.8995 -2.8985 -1.8987 -1.8980 -1.1678 -1.1668 -0.7617 -0.7610 -0.4682 -0.4672 5.0788 5.0790 5.9707 5.9712 8.6044 8.6053 9.9213 9.9221 k =-0.3083-0.3087 0.0343 ( 2710 PWs) bands (ev): -22.5139 -22.5139 -17.7580 -17.7580 -15.8289 -15.8288 -11.1563 -11.1557 -10.2030 -10.2029 -8.6934 -8.6929 -6.0895 -6.0893 -5.9975 -5.9973 -2.8944 -2.8934 -1.8880 -1.8873 -1.1692 -1.1682 -0.7600 -0.7592 -0.4684 -0.4674 5.0693 5.0695 5.9780 5.9785 8.5720 8.5729 9.8884 9.8892 k =-0.3000-0.3004 0.0334 ( 2713 PWs) bands (ev): -22.5165 -22.5165 -17.7535 -17.7534 -15.8297 -15.8296 -11.1643 -11.1637 -10.1990 -10.1989 -8.7043 -8.7037 -6.0857 -6.0855 -5.9788 -5.9786 -2.8884 -2.8874 -1.8775 -1.8769 -1.1696 -1.1686 -0.7581 -0.7573 -0.4677 -0.4667 5.0592 5.0595 5.9854 5.9859 8.5383 8.5392 9.8570 9.8578 k =-0.2917-0.2921 0.0324 ( 2713 PWs) bands (ev): -22.5192 -22.5192 -17.7488 -17.7487 -15.8304 -15.8302 -11.1724 -11.1718 -10.1954 -10.1952 -8.7154 -8.7149 -6.0826 -6.0824 -5.9598 -5.9596 -2.8814 -2.8804 -1.8675 -1.8668 -1.1691 -1.1680 -0.7559 -0.7551 -0.4661 -0.4650 5.0487 5.0490 5.9928 5.9933 8.5034 8.5042 9.8273 9.8281 k =-0.2833-0.2837 0.0315 ( 2712 PWs) bands (ev): -22.5220 -22.5220 -17.7439 -17.7438 -15.8310 -15.8308 -11.1805 -11.1799 -10.1921 -10.1920 -8.7268 -8.7262 -6.0802 -6.0800 -5.9405 -5.9403 -2.8735 -2.8725 -1.8579 -1.8572 -1.1675 -1.1664 -0.7533 -0.7525 -0.4636 -0.4625 5.0378 5.0381 6.0002 6.0007 8.4675 8.4682 9.7997 9.8004 k =-0.2750-0.2754 0.0306 ( 2712 PWs) bands (ev): -22.5248 -22.5248 -17.7388 -17.7387 -15.8315 -15.8313 -11.1885 -11.1879 -10.1893 -10.1892 -8.7384 -8.7379 -6.0786 -6.0784 -5.9209 -5.9207 -2.8646 -2.8636 -1.8488 -1.8481 -1.1648 -1.1638 -0.7503 -0.7495 -0.4603 -0.4592 5.0266 5.0269 6.0073 6.0079 8.4305 8.4312 9.7743 9.7750 k =-0.2667-0.2670 0.0296 ( 2713 PWs) bands (ev): -22.5277 -22.5277 -17.7336 -17.7336 -15.8319 -15.8317 -11.1964 -11.1958 -10.1870 -10.1868 -8.7502 -8.7497 -6.0778 -6.0776 -5.9010 -5.9009 -2.8547 -2.8537 -1.8403 -1.8395 -1.1611 -1.1601 -0.7468 -0.7460 -0.4562 -0.4552 5.0152 5.0155 6.0143 6.0148 8.3926 8.3933 9.7514 9.7522 k =-0.2583-0.2587 0.0287 ( 2715 PWs) bands (ev): -22.5306 -22.5306 -17.7283 -17.7282 -15.8322 -15.8320 -11.2042 -11.2036 -10.1852 -10.1850 -8.7622 -8.7617 -6.0779 -6.0776 -5.8810 -5.8809 -2.8437 -2.8427 -1.8324 -1.8316 -1.1563 -1.1553 -0.7427 -0.7419 -0.4515 -0.4504 5.0036 5.0039 6.0208 6.0214 8.3540 8.3546 9.7314 9.7321 k =-0.2500-0.2503 0.0278 ( 2715 PWs) bands (ev): -22.5336 -22.5336 -17.7228 -17.7228 -15.8323 -15.8322 -11.2119 -11.2113 -10.1839 -10.1837 -8.7743 -8.7739 -6.0787 -6.0785 -5.8609 -5.8608 -2.8318 -2.8308 -1.8252 -1.8244 -1.1505 -1.1494 -0.7379 -0.7371 -0.4461 -0.4450 4.9920 4.9922 6.0269 6.0275 8.3147 8.3152 9.7143 9.7150 k =-0.2417-0.2420 0.0269 ( 2714 PWs) bands (ev): -22.5365 -22.5365 -17.7173 -17.7172 -15.8324 -15.8323 -11.2194 -11.2188 -10.1831 -10.1829 -8.7866 -8.7861 -6.0804 -6.0801 -5.8407 -5.8406 -2.8189 -2.8179 -1.8186 -1.8178 -1.1435 -1.1425 -0.7324 -0.7315 -0.4402 -0.4391 4.9803 4.9805 6.0325 6.0330 8.2748 8.2753 9.7005 9.7012 k =-0.2333-0.2336 0.0259 ( 2715 PWs) bands (ev): -22.5395 -22.5395 -17.7116 -17.7115 -15.8324 -15.8323 -11.2267 -11.2260 -10.1829 -10.1827 -8.7988 -8.7984 -6.0828 -6.0825 -5.8205 -5.8204 -2.8050 -2.8041 -1.8128 -1.8120 -1.1356 -1.1346 -0.7260 -0.7252 -0.4338 -0.4327 4.9687 4.9689 6.0374 6.0380 8.2344 8.2349 9.6900 9.6907 k =-0.2250-0.2253 0.0250 ( 2716 PWs) bands (ev): -22.5426 -22.5425 -17.7059 -17.7058 -15.8323 -15.8322 -11.2337 -11.2331 -10.1833 -10.1831 -8.8111 -8.8107 -6.0860 -6.0857 -5.8004 -5.8003 -2.7904 -2.7894 -1.8077 -1.8068 -1.1268 -1.1258 -0.7189 -0.7180 -0.4271 -0.4259 4.9571 4.9574 6.0417 6.0423 8.1938 8.1942 9.6830 9.6837 k =-0.2167-0.2170 0.0241 ( 2718 PWs) bands (ev): -22.5456 -22.5456 -17.7001 -17.7000 -15.8321 -15.8320 -11.2405 -11.2399 -10.1843 -10.1840 -8.8234 -8.8230 -6.0899 -6.0896 -5.7803 -5.7802 -2.7749 -2.7739 -1.8033 -1.8024 -1.1170 -1.1161 -0.7109 -0.7100 -0.4199 -0.4188 4.9457 4.9460 6.0453 6.0459 8.1529 8.1533 9.6795 9.6802 k =-0.2083-0.2086 0.0232 ( 2714 PWs) bands (ev): -22.5486 -22.5486 -17.6942 -17.6941 -15.8318 -15.8317 -11.2471 -11.2464 -10.1858 -10.1855 -8.8355 -8.8351 -6.0944 -6.0941 -5.7604 -5.7604 -2.7587 -2.7578 -1.7995 -1.7987 -1.1064 -1.1055 -0.7020 -0.7011 -0.4125 -0.4114 4.9346 4.9348 6.0482 6.0488 8.1120 8.1123 9.6796 9.6803 k =-0.2000-0.2003 0.0222 ( 2709 PWs) bands (ev): -22.5515 -22.5515 -17.6883 -17.6883 -15.8315 -15.8313 -11.2533 -11.2527 -10.1878 -10.1876 -8.8476 -8.8472 -6.0996 -6.0993 -5.7408 -5.7407 -2.7419 -2.7410 -1.7964 -1.7956 -1.0952 -1.0943 -0.6923 -0.6914 -0.4050 -0.4038 4.9237 4.9239 6.0503 6.0509 8.0711 8.0714 9.6833 9.6840 k =-0.1917-0.1919 0.0213 ( 2710 PWs) bands (ev): -22.5545 -22.5545 -17.6825 -17.6824 -15.8310 -15.8309 -11.2592 -11.2586 -10.1904 -10.1902 -8.8594 -8.8591 -6.1054 -6.1051 -5.7214 -5.7213 -2.7246 -2.7237 -1.7939 -1.7931 -1.0833 -1.0824 -0.6818 -0.6809 -0.3972 -0.3961 4.9132 4.9134 6.0517 6.0522 8.0305 8.0307 9.6905 9.6912 k =-0.1833-0.1836 0.0204 ( 2711 PWs) bands (ev): -22.5574 -22.5574 -17.6766 -17.6766 -15.8305 -15.8303 -11.2649 -11.2642 -10.1936 -10.1933 -8.8711 -8.8708 -6.1117 -6.1114 -5.7023 -5.7022 -2.7069 -2.7061 -1.7920 -1.7911 -1.0708 -1.0700 -0.6705 -0.6697 -0.3894 -0.3882 4.9029 4.9031 6.0523 6.0528 7.9902 7.9904 9.7011 9.7019 k =-0.1750-0.1752 0.0195 ( 2712 PWs) bands (ev): -22.5603 -22.5603 -17.6708 -17.6708 -15.8299 -15.8298 -11.2702 -11.2696 -10.1972 -10.1969 -8.8825 -8.8822 -6.1184 -6.1181 -5.6836 -5.6836 -2.6889 -2.6881 -1.7905 -1.7897 -1.0580 -1.0572 -0.6584 -0.6577 -0.3815 -0.3804 4.8930 4.8932 6.0521 6.0526 7.9504 7.9506 9.7151 9.7158 k =-0.1667-0.1669 0.0185 ( 2715 PWs) bands (ev): -22.5631 -22.5631 -17.6651 -17.6650 -15.8293 -15.8291 -11.2752 -11.2746 -10.2012 -10.2009 -8.8935 -8.8933 -6.1255 -6.1252 -5.6654 -5.6653 -2.6708 -2.6700 -1.7895 -1.7887 -1.0449 -1.0441 -0.6458 -0.6450 -0.3737 -0.3725 4.8836 4.8837 6.0513 6.0518 7.9114 7.9115 9.7323 9.7330 k =-0.1583-0.1585 0.0176 ( 2714 PWs) bands (ev): -22.5659 -22.5659 -17.6594 -17.6594 -15.8286 -15.8284 -11.2798 -11.2792 -10.2056 -10.2054 -8.9043 -8.9040 -6.1329 -6.1326 -5.6476 -5.6476 -2.6527 -2.6519 -1.7889 -1.7882 -1.0315 -1.0307 -0.6325 -0.6317 -0.3659 -0.3648 4.8745 4.8747 6.0498 6.0502 7.8731 7.8733 9.7525 9.7531 k =-0.1500-0.1502 0.0167 ( 2711 PWs) bands (ev): -22.5686 -22.5686 -17.6539 -17.6538 -15.8278 -15.8277 -11.2841 -11.2836 -10.2104 -10.2101 -8.9146 -8.9144 -6.1405 -6.1401 -5.6304 -5.6304 -2.6346 -2.6338 -1.7887 -1.7879 -1.0181 -1.0174 -0.6188 -0.6180 -0.3583 -0.3571 4.8660 4.8661 6.0477 6.0481 7.8358 7.8359 9.7754 9.7761 k =-0.1417-0.1419 0.0158 ( 2713 PWs) bands (ev): -22.5712 -22.5712 -17.6484 -17.6484 -15.8271 -15.8270 -11.2881 -11.2876 -10.2155 -10.2152 -8.9245 -8.9243 -6.1482 -6.1479 -5.6138 -5.6137 -2.6168 -2.6160 -1.7887 -1.7880 -1.0047 -1.0040 -0.6047 -0.6040 -0.3508 -0.3496 4.8578 4.8580 6.0450 6.0454 7.7996 7.7997 9.8008 9.8015 k =-0.1333-0.1335 0.0148 ( 2709 PWs) bands (ev): -22.5737 -22.5737 -17.6432 -17.6431 -15.8263 -15.8262 -11.2918 -11.2913 -10.2209 -10.2206 -8.9340 -8.9338 -6.1560 -6.1557 -5.5979 -5.5978 -2.5992 -2.5986 -1.7890 -1.7883 -0.9914 -0.9908 -0.5904 -0.5896 -0.3434 -0.3423 4.8502 4.8503 6.0418 6.0422 7.7646 7.7647 9.8285 9.8291 k =-0.1250-0.1252 0.0139 ( 2707 PWs) bands (ev): -22.5761 -22.5761 -17.6381 -17.6380 -15.8255 -15.8254 -11.2951 -11.2946 -10.2264 -10.2261 -8.9429 -8.9428 -6.1638 -6.1635 -5.5826 -5.5825 -2.5822 -2.5815 -1.7895 -1.7888 -0.9784 -0.9778 -0.5759 -0.5751 -0.3364 -0.3352 4.8431 4.8432 6.0382 6.0386 7.7310 7.7311 9.8580 9.8586 k =-0.1167-0.1168 0.0130 ( 2706 PWs) bands (ev): -22.5784 -22.5784 -17.6332 -17.6332 -15.8247 -15.8246 -11.2982 -11.2977 -10.2320 -10.2317 -8.9514 -8.9513 -6.1714 -6.1712 -5.5681 -5.5680 -2.5657 -2.5651 -1.7901 -1.7895 -0.9657 -0.9651 -0.5614 -0.5607 -0.3296 -0.3285 4.8364 4.8365 6.0343 6.0347 7.6989 7.6990 9.8891 9.8896 k =-0.1083-0.1085 0.0120 ( 2701 PWs) bands (ev): -22.5806 -22.5806 -17.6286 -17.6285 -15.8239 -15.8238 -11.3009 -11.3004 -10.2376 -10.2373 -8.9593 -8.9592 -6.1789 -6.1787 -5.5543 -5.5543 -2.5499 -2.5493 -1.7909 -1.7902 -0.9535 -0.9529 -0.5470 -0.5463 -0.3231 -0.3220 4.8302 4.8304 6.0302 6.0305 7.6684 7.6685 9.9212 9.9217 k =-0.1000-0.1001 0.0111 ( 2702 PWs) bands (ev): -22.5826 -22.5826 -17.6241 -17.6241 -15.8231 -15.8230 -11.3034 -11.3029 -10.2432 -10.2429 -8.9667 -8.9666 -6.1862 -6.1860 -5.5414 -5.5414 -2.5348 -2.5343 -1.7917 -1.7911 -0.9418 -0.9412 -0.5330 -0.5323 -0.3169 -0.3159 4.8246 4.8247 6.0258 6.0261 7.6397 7.6398 9.9539 9.9544 k =-0.0917-0.0918 0.0102 ( 2703 PWs) bands (ev): -22.5845 -22.5845 -17.6200 -17.6200 -15.8224 -15.8223 -11.3055 -11.3051 -10.2487 -10.2484 -8.9736 -8.9735 -6.1932 -6.1930 -5.5294 -5.5293 -2.5207 -2.5202 -1.7926 -1.7920 -0.9307 -0.9302 -0.5193 -0.5187 -0.3111 -0.3101 4.8194 4.8195 6.0215 6.0217 7.6128 7.6129 9.9866 9.9871 k =-0.0833-0.0834 0.0093 ( 2702 PWs) bands (ev): -22.5863 -22.5863 -17.6162 -17.6161 -15.8217 -15.8216 -11.3075 -11.3071 -10.2540 -10.2537 -8.9798 -8.9798 -6.1998 -6.1996 -5.5183 -5.5182 -2.5075 -2.5070 -1.7934 -1.7929 -0.9203 -0.9198 -0.5063 -0.5056 -0.3057 -0.3047 4.8147 4.8148 6.0171 6.0173 7.5879 7.5880 10.0188 10.0193 k =-0.0750-0.0751 0.0083 ( 2702 PWs) bands (ev): -22.5879 -22.5879 -17.6126 -17.6126 -15.8210 -15.8209 -11.3091 -11.3088 -10.2590 -10.2588 -8.9855 -8.9854 -6.2060 -6.2058 -5.5081 -5.5081 -2.4953 -2.4948 -1.7943 -1.7938 -0.9106 -0.9102 -0.4940 -0.4934 -0.3007 -0.2998 4.8105 4.8106 6.0128 6.0130 7.5650 7.5651 10.0499 10.0503 k =-0.0667-0.0668 0.0074 ( 2703 PWs) bands (ev): -22.5894 -22.5894 -17.6094 -17.6094 -15.8204 -15.8203 -11.3106 -11.3103 -10.2638 -10.2636 -8.9906 -8.9905 -6.2117 -6.2115 -5.4989 -5.4989 -2.4842 -2.4838 -1.7951 -1.7946 -0.9018 -0.9014 -0.4825 -0.4819 -0.2962 -0.2953 4.8068 4.8069 6.0087 6.0089 7.5443 7.5443 10.0791 10.0796 k =-0.0583-0.0584 0.0065 ( 2702 PWs) bands (ev): -22.5907 -22.5907 -17.6065 -17.6065 -15.8198 -15.8197 -11.3118 -11.3115 -10.2681 -10.2679 -8.9951 -8.9950 -6.2168 -6.2166 -5.4907 -5.4907 -2.4743 -2.4739 -1.7958 -1.7954 -0.8939 -0.8935 -0.4721 -0.4715 -0.2921 -0.2913 4.8035 4.8036 6.0049 6.0051 7.5258 7.5258 10.1060 10.1064 k =-0.0500-0.0501 0.0056 ( 2699 PWs) bands (ev): -22.5919 -22.5919 -17.6040 -17.6039 -15.8193 -15.8192 -11.3128 -11.3126 -10.2720 -10.2719 -8.9990 -8.9989 -6.2213 -6.2212 -5.4836 -5.4836 -2.4656 -2.4653 -1.7965 -1.7962 -0.8869 -0.8866 -0.4627 -0.4622 -0.2885 -0.2878 4.8008 4.8008 6.0015 6.0016 7.5096 7.5096 10.1298 10.1301 k =-0.0417-0.0417 0.0046 ( 2698 PWs) bands (ev): -22.5928 -22.5928 -17.6018 -17.6018 -15.8188 -15.8188 -11.3137 -11.3135 -10.2754 -10.2753 -9.0023 -9.0022 -6.2252 -6.2251 -5.4775 -5.4775 -2.4581 -2.4579 -1.7971 -1.7968 -0.8809 -0.8806 -0.4546 -0.4542 -0.2855 -0.2848 4.7984 4.7984 5.9984 5.9986 7.4957 7.4958 10.1501 10.1504 k =-0.0333-0.0334 0.0037 ( 2701 PWs) bands (ev): -22.5936 -22.5936 -17.6000 -17.6000 -15.8185 -15.8184 -11.3144 -11.3142 -10.2783 -10.2782 -9.0050 -9.0049 -6.2285 -6.2284 -5.4725 -5.4725 -2.4520 -2.4518 -1.7976 -1.7974 -0.8759 -0.8757 -0.4478 -0.4475 -0.2829 -0.2824 4.7965 4.7965 5.9959 5.9960 7.4843 7.4844 10.1666 10.1669 k =-0.0250-0.0250 0.0028 ( 2698 PWs) bands (ev): -22.5943 -22.5943 -17.5986 -17.5986 -15.8182 -15.8181 -11.3148 -11.3147 -10.2805 -10.2804 -9.0070 -9.0070 -6.2311 -6.2310 -5.4686 -5.4686 -2.4471 -2.4470 -1.7980 -1.7978 -0.8720 -0.8719 -0.4424 -0.4421 -0.2809 -0.2805 4.7950 4.7950 5.9938 5.9939 7.4754 7.4755 10.1793 10.1795 k =-0.0167-0.0167 0.0019 ( 2696 PWs) bands (ev): -22.5947 -22.5947 -17.5976 -17.5976 -15.8180 -15.8179 -11.3152 -11.3151 -10.2821 -10.2821 -9.0085 -9.0085 -6.2329 -6.2328 -5.4658 -5.4658 -2.4437 -2.4436 -1.7982 -1.7981 -0.8692 -0.8691 -0.4385 -0.4383 -0.2794 -0.2791 4.7940 4.7940 5.9923 5.9924 7.4690 7.4691 10.1882 10.1883 k =-0.0083-0.0083 0.0009 ( 2692 PWs) bands (ev): -22.5950 -22.5950 -17.5970 -17.5970 -15.8178 -15.8178 -11.3154 -11.3153 -10.2831 -10.2831 -9.0094 -9.0094 -6.2340 -6.2339 -5.4641 -5.4641 -2.4416 -2.4415 -1.7984 -1.7983 -0.8675 -0.8674 -0.4361 -0.4360 -0.2784 -0.2783 4.7933 4.7934 5.9914 5.9915 7.4652 7.4652 10.1934 10.1935 k = 0.0000 0.0000 0.0000 ( 2691 PWs) bands (ev): -22.5951 -22.5951 -17.5968 -17.5968 -15.8178 -15.8178 -11.3154 -11.3154 -10.2834 -10.2834 -9.0097 -9.0097 -6.2343 -6.2343 -5.4635 -5.4635 -2.4408 -2.4408 -1.7984 -1.7984 -0.8669 -0.8669 -0.4353 -0.4353 -0.2781 -0.2781 4.7931 4.7931 5.9912 5.9912 7.4639 7.4639 10.1952 10.1952 k = 0.0000 0.0000 0.0000 ( 2691 PWs) bands (ev): -22.5951 -22.5951 -17.5968 -17.5968 -15.8178 -15.8178 -11.3154 -11.3154 -10.2834 -10.2834 -9.0097 -9.0097 -6.2343 -6.2343 -5.4635 -5.4635 -2.4408 -2.4408 -1.7984 -1.7984 -0.8669 -0.8669 -0.4353 -0.4353 -0.2781 -0.2781 4.7931 4.7931 5.9912 5.9912 7.4639 7.4639 10.1952 10.1952 k = 0.0000 0.0000 0.0118 ( 2695 PWs) bands (ev): -22.5950 -22.5950 -17.5972 -17.5972 -15.8178 -15.8178 -11.3148 -11.3148 -10.2836 -10.2836 -9.0090 -9.0090 -6.2344 -6.2343 -5.4635 -5.4635 -2.4416 -2.4415 -1.7987 -1.7987 -0.8669 -0.8669 -0.4360 -0.4358 -0.2792 -0.2790 4.7935 4.7935 5.9910 5.9911 7.4653 7.4654 10.1935 10.1937 k = 0.0000 0.0000 0.0237 ( 2696 PWs) bands (ev): -22.5947 -22.5947 -17.5985 -17.5985 -15.8179 -15.8178 -11.3130 -11.3129 -10.2840 -10.2839 -9.0068 -9.0068 -6.2344 -6.2341 -5.4634 -5.4634 -2.4437 -2.4435 -1.7996 -1.7996 -0.8668 -0.8667 -0.4377 -0.4374 -0.2822 -0.2818 4.7947 4.7947 5.9908 5.9908 7.4696 7.4697 10.1885 10.1890 k = 0.0000 0.0000 0.0355 ( 2697 PWs) bands (ev): -22.5943 -22.5943 -17.6006 -17.6006 -15.8179 -15.8179 -11.3099 -11.3097 -10.2847 -10.2846 -9.0032 -9.0032 -6.2343 -6.2340 -5.4631 -5.4631 -2.4472 -2.4469 -1.8010 -1.8010 -0.8667 -0.8666 -0.4408 -0.4402 -0.2870 -0.2865 4.7966 4.7967 5.9903 5.9903 7.4768 7.4769 10.1801 10.1809 k = 0.0000 0.0000 0.0474 ( 2698 PWs) bands (ev): -22.5937 -22.5937 -17.6035 -17.6035 -15.8181 -15.8180 -11.3056 -11.3053 -10.2856 -10.2855 -8.9981 -8.9981 -6.2342 -6.2338 -5.4628 -5.4628 -2.4520 -2.4516 -1.8030 -1.8030 -0.8665 -0.8664 -0.4452 -0.4444 -0.2934 -0.2927 4.7993 4.7993 5.9896 5.9897 7.4867 7.4868 10.1683 10.1692 k = 0.0000 0.0000 0.0592 ( 2699 PWs) bands (ev): -22.5929 -22.5929 -17.6073 -17.6072 -15.8182 -15.8181 -11.3000 -11.2998 -10.2867 -10.2866 -8.9916 -8.9916 -6.2341 -6.2336 -5.4624 -5.4624 -2.4581 -2.4577 -1.8056 -1.8055 -0.8662 -0.8661 -0.4512 -0.4502 -0.3010 -0.3002 4.8027 4.8027 5.9889 5.9889 7.4994 7.4995 10.1527 10.1537 k = 0.0000 0.0000 0.0711 ( 2700 PWs) bands (ev): -22.5920 -22.5920 -17.6117 -17.6117 -15.8184 -15.8183 -11.2934 -11.2931 -10.2881 -10.2880 -8.9838 -8.9838 -6.2340 -6.2334 -5.4620 -5.4620 -2.4655 -2.4650 -1.8086 -1.8085 -0.8659 -0.8658 -0.4590 -0.4579 -0.3095 -0.3085 4.8067 4.8068 5.9880 5.9880 7.5147 7.5149 10.1333 10.1344 k = 0.0000 0.0000 0.0829 ( 2700 PWs) bands (ev): -22.5910 -22.5909 -17.6170 -17.6169 -15.8186 -15.8185 -11.2857 -11.2853 -10.2897 -10.2895 -8.9747 -8.9747 -6.2339 -6.2332 -5.4614 -5.4614 -2.4742 -2.4736 -1.8121 -1.8120 -0.8656 -0.8654 -0.4690 -0.4678 -0.3182 -0.3171 4.8114 4.8115 5.9871 5.9871 7.5325 7.5328 10.1100 10.1110 k = 0.0000 0.0000 0.0948 ( 2702 PWs) bands (ev): -22.5897 -22.5897 -17.6228 -17.6228 -15.8189 -15.8188 -11.2769 -11.2765 -10.2914 -10.2912 -8.9643 -8.9642 -6.2338 -6.2330 -5.4608 -5.4608 -2.4841 -2.4834 -1.8161 -1.8160 -0.8652 -0.8650 -0.4814 -0.4801 -0.3269 -0.3257 4.8166 4.8167 5.9861 5.9861 7.5528 7.5530 10.0827 10.0836 k = 0.0000 0.0000 0.1066 ( 2709 PWs) bands (ev): -22.5884 -22.5884 -17.6294 -17.6293 -15.8192 -15.8190 -11.2673 -11.2668 -10.2933 -10.2931 -8.9527 -8.9527 -6.2338 -6.2329 -5.4601 -5.4601 -2.4951 -2.4944 -1.8205 -1.8204 -0.8648 -0.8646 -0.4964 -0.4951 -0.3350 -0.3339 4.8222 4.8223 5.9852 5.9852 7.5753 7.5756 10.0516 10.0524 k = 0.0000 0.0000 0.1185 ( 2709 PWs) bands (ev): -22.5869 -22.5869 -17.6365 -17.6364 -15.8195 -15.8193 -11.2567 -11.2562 -10.2953 -10.2951 -8.9399 -8.9399 -6.2338 -6.2329 -5.4593 -5.4593 -2.5073 -2.5065 -1.8253 -1.8251 -0.8644 -0.8641 -0.5140 -0.5127 -0.3424 -0.3413 4.8283 4.8285 5.9843 5.9843 7.6000 7.6002 10.0170 10.0177 k = 0.0000 0.0000 0.1303 ( 2710 PWs) bands (ev): -22.5853 -22.5853 -17.6441 -17.6440 -15.8198 -15.8197 -11.2454 -11.2448 -10.2975 -10.2972 -8.9261 -8.9261 -6.2340 -6.2329 -5.4585 -5.4585 -2.5204 -2.5196 -1.8304 -1.8302 -0.8639 -0.8636 -0.5340 -0.5329 -0.3489 -0.3478 4.8348 4.8349 5.9836 5.9836 7.6266 7.6269 9.9793 9.9798 k = 0.0000 0.0000 0.1421 ( 2711 PWs) bands (ev): -22.5836 -22.5836 -17.6521 -17.6521 -15.8202 -15.8201 -11.2334 -11.2328 -10.2997 -10.2994 -8.9114 -8.9113 -6.2342 -6.2331 -5.4577 -5.4577 -2.5346 -2.5337 -1.8357 -1.8355 -0.8635 -0.8632 -0.5564 -0.5553 -0.3544 -0.3535 4.8415 4.8416 5.9830 5.9831 7.6549 7.6553 9.9389 9.9393 k = 0.0000 0.0000 0.1540 ( 2713 PWs) bands (ev): -22.5818 -22.5818 -17.6606 -17.6605 -15.8206 -15.8205 -11.2209 -11.2202 -10.3019 -10.3016 -8.8957 -8.8957 -6.2346 -6.2334 -5.4568 -5.4567 -2.5496 -2.5486 -1.8413 -1.8411 -0.8631 -0.8627 -0.5806 -0.5797 -0.3592 -0.3584 4.8484 4.8485 5.9827 5.9827 7.6849 7.6852 9.8963 9.8967 k = 0.0000 0.0000 0.1658 ( 2713 PWs) bands (ev): -22.5800 -22.5800 -17.6693 -17.6693 -15.8211 -15.8209 -11.2078 -11.2072 -10.3041 -10.3038 -8.8792 -8.8792 -6.2351 -6.2339 -5.4558 -5.4558 -2.5654 -2.5644 -1.8471 -1.8469 -0.8627 -0.8623 -0.6064 -0.6056 -0.3633 -0.3626 4.8554 4.8555 5.9826 5.9827 7.7162 7.7166 9.8522 9.8526 k = 0.0000 0.0000 0.1777 ( 2715 PWs) bands (ev): -22.5780 -22.5780 -17.6784 -17.6783 -15.8216 -15.8214 -11.1944 -11.1938 -10.3063 -10.3060 -8.8621 -8.8621 -6.2358 -6.2345 -5.4548 -5.4548 -2.5818 -2.5808 -1.8530 -1.8528 -0.8625 -0.8620 -0.6334 -0.6327 -0.3667 -0.3662 4.8624 4.8625 5.9829 5.9829 7.7487 7.7491 9.8072 9.8075 k = 0.0000 0.0000 0.1895 ( 2713 PWs) bands (ev): -22.5760 -22.5760 -17.6876 -17.6875 -15.8221 -15.8219 -11.1808 -11.1801 -10.3085 -10.3081 -8.8444 -8.8444 -6.2366 -6.2353 -5.4538 -5.4538 -2.5989 -2.5978 -1.8590 -1.8588 -0.8623 -0.8617 -0.6611 -0.6604 -0.3697 -0.3692 4.8693 4.8695 5.9835 5.9835 7.7822 7.7826 9.7617 9.7620 k = 0.0000 0.0000 0.2014 ( 2713 PWs) bands (ev): -22.5740 -22.5740 -17.6969 -17.6968 -15.8226 -15.8224 -11.1670 -11.1663 -10.3105 -10.3102 -8.8263 -8.8263 -6.2376 -6.2363 -5.4528 -5.4528 -2.6164 -2.6153 -1.8650 -1.8648 -0.8623 -0.8616 -0.6891 -0.6885 -0.3722 -0.3719 4.8761 4.8763 5.9844 5.9844 7.8163 7.8167 9.7163 9.7168 k = 0.0000 0.0000 0.2132 ( 2714 PWs) bands (ev): -22.5720 -22.5720 -17.7062 -17.7062 -15.8232 -15.8230 -11.1532 -11.1525 -10.3125 -10.3121 -8.8079 -8.8078 -6.2388 -6.2375 -5.4518 -5.4518 -2.6342 -2.6332 -1.8711 -1.8709 -0.8627 -0.8619 -0.7172 -0.7165 -0.3744 -0.3741 4.8827 4.8829 5.9857 5.9857 7.8508 7.8513 9.6716 9.6721 k = 0.0000 0.0000 0.2251 ( 2714 PWs) bands (ev): -22.5700 -22.5700 -17.7155 -17.7155 -15.8237 -15.8236 -11.1395 -11.1388 -10.3143 -10.3140 -8.7892 -8.7892 -6.2402 -6.2389 -5.4507 -5.4507 -2.6523 -2.6512 -1.8770 -1.8768 -0.8635 -0.8626 -0.7447 -0.7439 -0.3763 -0.3761 4.8891 4.8893 5.9874 5.9874 7.8856 7.8860 9.6281 9.6287 k = 0.0000 0.0000 0.2369 ( 2712 PWs) bands (ev): -22.5679 -22.5679 -17.7247 -17.7247 -15.8243 -15.8241 -11.1260 -11.1253 -10.3160 -10.3156 -8.7706 -8.7705 -6.2417 -6.2404 -5.4497 -5.4497 -2.6704 -2.6693 -1.8829 -1.8827 -0.8653 -0.8641 -0.7710 -0.7701 -0.3780 -0.3778 4.8952 4.8953 5.9894 5.9894 7.9202 7.9207 9.5862 9.5868 k = 0.0000 0.0000 0.2488 ( 2710 PWs) bands (ev): -22.5659 -22.5659 -17.7338 -17.7337 -15.8249 -15.8247 -11.1128 -11.1121 -10.3175 -10.3171 -8.7520 -8.7519 -6.2434 -6.2421 -5.4487 -5.4487 -2.6884 -2.6874 -1.8886 -1.8884 -0.8689 -0.8673 -0.7951 -0.7938 -0.3794 -0.3793 4.9009 4.9010 5.9918 5.9918 7.9545 7.9549 9.5464 9.5470 k = 0.0000 0.0000 0.2606 ( 2710 PWs) bands (ev): -22.5640 -22.5640 -17.7426 -17.7425 -15.8254 -15.8253 -11.1000 -11.0993 -10.3188 -10.3185 -8.7337 -8.7336 -6.2452 -6.2439 -5.4477 -5.4477 -2.7063 -2.7052 -1.8941 -1.8939 -0.8757 -0.8739 -0.8151 -0.8135 -0.3806 -0.3806 4.9062 4.9064 5.9945 5.9945 7.9880 7.9885 9.5088 9.5095 k = 0.0000 0.0000 0.2724 ( 2711 PWs) bands (ev): -22.5621 -22.5621 -17.7511 -17.7510 -15.8260 -15.8259 -11.0877 -11.0870 -10.3199 -10.3196 -8.7158 -8.7157 -6.2472 -6.2459 -5.4468 -5.4468 -2.7237 -2.7227 -1.8994 -1.8993 -0.8875 -0.8857 -0.8288 -0.8272 -0.3817 -0.3817 4.9111 4.9112 5.9974 5.9974 8.0206 8.0210 9.4740 9.4746 k = 0.0000 0.0000 0.2843 ( 2710 PWs) bands (ev): -22.5603 -22.5603 -17.7592 -17.7591 -15.8266 -15.8264 -11.0760 -11.0753 -10.3209 -10.3206 -8.6984 -8.6983 -6.2492 -6.2480 -5.4459 -5.4459 -2.7407 -2.7397 -1.9045 -1.9043 -0.9041 -0.9025 -0.8363 -0.8350 -0.3826 -0.3826 4.9156 4.9157 6.0005 6.0005 8.0518 8.0523 9.4421 9.4427 k = 0.0000 0.0000 0.2961 ( 2712 PWs) bands (ev): -22.5585 -22.5585 -17.7669 -17.7668 -15.8271 -15.8270 -11.0650 -11.0643 -10.3217 -10.3214 -8.6817 -8.6817 -6.2512 -6.2501 -5.4450 -5.4450 -2.7570 -2.7561 -1.9092 -1.9091 -0.9229 -0.9217 -0.8401 -0.8390 -0.3834 -0.3834 4.9197 4.9198 6.0038 6.0038 8.0814 8.0819 9.4134 9.4140 k = 0.0000 0.0000 0.3080 ( 2713 PWs) bands (ev): -22.5569 -22.5569 -17.7741 -17.7741 -15.8276 -15.8275 -11.0547 -11.0541 -10.3223 -10.3220 -8.6659 -8.6658 -6.2533 -6.2522 -5.4442 -5.4442 -2.7725 -2.7716 -1.9137 -1.9135 -0.9422 -0.9413 -0.8420 -0.8412 -0.3841 -0.3840 4.9233 4.9234 6.0072 6.0072 8.1092 8.1096 9.3879 9.3885 k = 0.0000 0.0000 0.3198 ( 2711 PWs) bands (ev): -22.5554 -22.5554 -17.7808 -17.7808 -15.8281 -15.8280 -11.0452 -11.0446 -10.3228 -10.3225 -8.6511 -8.6510 -6.2553 -6.2543 -5.4435 -5.4435 -2.7870 -2.7862 -1.9177 -1.9176 -0.9608 -0.9601 -0.8429 -0.8423 -0.3847 -0.3846 4.9265 4.9266 6.0105 6.0105 8.1348 8.1352 9.3658 9.3663 k = 0.0000 0.0000 0.3317 ( 2712 PWs) bands (ev): -22.5540 -22.5540 -17.7869 -17.7869 -15.8285 -15.8284 -11.0366 -11.0361 -10.3231 -10.3228 -8.6374 -8.6373 -6.2573 -6.2564 -5.4428 -5.4428 -2.8004 -2.7996 -1.9214 -1.9213 -0.9782 -0.9776 -0.8434 -0.8429 -0.3852 -0.3851 4.9293 4.9295 6.0138 6.0138 8.1580 8.1584 9.3470 9.3475 k = 0.0000 0.0000 0.3435 ( 2716 PWs) bands (ev): -22.5527 -22.5527 -17.7925 -17.7924 -15.8290 -15.8289 -11.0289 -11.0284 -10.3233 -10.3231 -8.6249 -8.6249 -6.2591 -6.2583 -5.4422 -5.4421 -2.8125 -2.8119 -1.9247 -1.9246 -0.9939 -0.9934 -0.8437 -0.8433 -0.3856 -0.3855 4.9318 4.9319 6.0168 6.0169 8.1787 8.1791 9.3314 9.3318 k = 0.0000 0.0000 0.3554 ( 2719 PWs) bands (ev): -22.5516 -22.5516 -17.7973 -17.7973 -15.8293 -15.8292 -11.0221 -11.0217 -10.3234 -10.3232 -8.6139 -8.6138 -6.2608 -6.2601 -5.4416 -5.4416 -2.8234 -2.8228 -1.9277 -1.9276 -1.0079 -1.0075 -0.8438 -0.8435 -0.3859 -0.3858 4.9338 4.9339 6.0197 6.0197 8.1967 8.1970 9.3187 9.3191 k = 0.0000 0.0000 0.3672 ( 2719 PWs) bands (ev): -22.5506 -22.5506 -17.8015 -17.8015 -15.8296 -15.8296 -11.0164 -11.0160 -10.3235 -10.3233 -8.6043 -8.6043 -6.2623 -6.2617 -5.4411 -5.4411 -2.8327 -2.8322 -1.9301 -1.9301 -1.0199 -1.0196 -0.8438 -0.8436 -0.3861 -0.3861 4.9355 4.9356 6.0223 6.0223 8.2120 8.2122 9.3089 9.3092 k = 0.0000 0.0000 0.3791 ( 2718 PWs) bands (ev): -22.5498 -22.5498 -17.8049 -17.8049 -15.8299 -15.8298 -11.0116 -11.0113 -10.3235 -10.3233 -8.5963 -8.5963 -6.2636 -6.2631 -5.4407 -5.4407 -2.8405 -2.8401 -1.9322 -1.9321 -1.0298 -1.0296 -0.8438 -0.8436 -0.3863 -0.3863 4.9369 4.9369 6.0244 6.0244 8.2244 8.2246 9.3014 9.3017 k = 0.0000 0.0000 0.3909 ( 2718 PWs) bands (ev): -22.5492 -22.5492 -17.8076 -17.8076 -15.8301 -15.8301 -11.0079 -11.0077 -10.3234 -10.3233 -8.5900 -8.5900 -6.2646 -6.2642 -5.4404 -5.4404 -2.8466 -2.8463 -1.9338 -1.9337 -1.0376 -1.0374 -0.8437 -0.8436 -0.3865 -0.3865 4.9379 4.9380 6.0262 6.0262 8.2341 8.2342 9.2961 9.2963 k = 0.0000 0.0000 0.4027 ( 2720 PWs) bands (ev): -22.5488 -22.5488 -17.8096 -17.8096 -15.8303 -15.8302 -11.0052 -11.0050 -10.3234 -10.3233 -8.5855 -8.5855 -6.2653 -6.2651 -5.4402 -5.4402 -2.8510 -2.8508 -1.9349 -1.9349 -1.0432 -1.0431 -0.8437 -0.8436 -0.3866 -0.3866 4.9387 4.9387 6.0275 6.0275 8.2409 8.2411 9.2926 9.2927 k = 0.0000 0.0000 0.4146 ( 2720 PWs) bands (ev): -22.5485 -22.5485 -17.8107 -17.8107 -15.8303 -15.8303 -11.0036 -11.0035 -10.3234 -10.3233 -8.5828 -8.5827 -6.2657 -6.2656 -5.4401 -5.4401 -2.8537 -2.8536 -1.9356 -1.9356 -1.0466 -1.0465 -0.8436 -0.8436 -0.3866 -0.3866 4.9391 4.9391 6.0283 6.0283 8.2451 8.2451 9.2906 9.2906 k = 0.0000 0.0000 0.4264 ( 2718 PWs) bands (ev): -22.5484 -22.5484 -17.8111 -17.8111 -15.8304 -15.8304 -11.0030 -11.0030 -10.3233 -10.3233 -8.5818 -8.5818 -6.2658 -6.2658 -5.4400 -5.4400 -2.8545 -2.8545 -1.9358 -1.9358 -1.0477 -1.0477 -0.8436 -0.8436 -0.3867 -0.3867 4.9393 4.9393 6.0285 6.0285 8.2465 8.2465 9.2900 9.2900 k = 0.0000-0.3983 0.2646 ( 2710 PWs) bands (ev): -22.5373 -22.5373 -17.8390 -17.8390 -15.8228 -15.8228 -11.0983 -11.0983 -10.1265 -10.1265 -8.7716 -8.7716 -6.1064 -6.1064 -5.5815 -5.5815 -2.9775 -2.9775 -1.8074 -1.8074 -0.8374 -0.8374 -0.6755 -0.6755 -0.5157 -0.5157 5.0911 5.0911 5.8877 5.8877 8.4861 8.4861 9.1642 9.1642 k = 0.0000-0.3886 0.2581 ( 2703 PWs) bands (ev): -22.5374 -22.5374 -17.8387 -17.8387 -15.8228 -15.8228 -11.0986 -11.0985 -10.1268 -10.1267 -8.7721 -8.7721 -6.1066 -6.1066 -5.5813 -5.5813 -2.9766 -2.9765 -1.8073 -1.8073 -0.8372 -0.8371 -0.6758 -0.6756 -0.5154 -0.5152 5.0909 5.0909 5.8877 5.8877 8.4854 8.4854 9.1602 9.1603 k = 0.0000-0.3789 0.2517 ( 2708 PWs) bands (ev): -22.5377 -22.5377 -17.8377 -17.8377 -15.8227 -15.8227 -11.0995 -11.0993 -10.1275 -10.1274 -8.7736 -8.7735 -6.1072 -6.1070 -5.5807 -5.5807 -2.9738 -2.9737 -1.8072 -1.8071 -0.8366 -0.8363 -0.6767 -0.6763 -0.5142 -0.5138 5.0902 5.0902 5.8875 5.8876 8.4830 8.4832 9.1491 9.1493 k = 0.0000-0.3692 0.2452 ( 2708 PWs) bands (ev): -22.5381 -22.5381 -17.8360 -17.8360 -15.8226 -15.8226 -11.1009 -11.1007 -10.1286 -10.1286 -8.7760 -8.7759 -6.1080 -6.1078 -5.5797 -5.5797 -2.9692 -2.9690 -1.8069 -1.8068 -0.8356 -0.8351 -0.6781 -0.6775 -0.5121 -0.5116 5.0890 5.0890 5.8873 5.8873 8.4788 8.4790 9.1328 9.1330 k = 0.0000-0.3594 0.2388 ( 2707 PWs) bands (ev): -22.5387 -22.5387 -17.8337 -17.8336 -15.8225 -15.8224 -11.1028 -11.1026 -10.1302 -10.1301 -8.7793 -8.7792 -6.1092 -6.1089 -5.5783 -5.5783 -2.9628 -2.9625 -1.8066 -1.8064 -0.8342 -0.8335 -0.6798 -0.6791 -0.5093 -0.5087 5.0873 5.0873 5.8870 5.8871 8.4722 8.4725 9.1138 9.1141 k = 0.0000-0.3497 0.2323 ( 2705 PWs) bands (ev): -22.5395 -22.5395 -17.8307 -17.8307 -15.8223 -15.8222 -11.1053 -11.1050 -10.1323 -10.1321 -8.7835 -8.7834 -6.1106 -6.1103 -5.5766 -5.5765 -2.9547 -2.9543 -1.8061 -1.8059 -0.8324 -0.8316 -0.6817 -0.6809 -0.5058 -0.5050 5.0851 5.0851 5.8867 5.8868 8.4626 8.4630 9.0948 9.0952 k = 0.0000-0.3400 0.2259 ( 2702 PWs) bands (ev): -22.5404 -22.5404 -17.8271 -17.8270 -15.8221 -15.8220 -11.1083 -11.1080 -10.1347 -10.1345 -8.7885 -8.7885 -6.1124 -6.1120 -5.5744 -5.5744 -2.9448 -2.9443 -1.8056 -1.8053 -0.8303 -0.8294 -0.6837 -0.6828 -0.5016 -0.5007 5.0823 5.0824 5.8864 5.8865 8.4495 8.4499 9.0779 9.0784 k = 0.0000-0.3303 0.2194 ( 2701 PWs) bands (ev): -22.5415 -22.5415 -17.8228 -17.8228 -15.8218 -15.8217 -11.1119 -11.1115 -10.1376 -10.1374 -8.7944 -8.7943 -6.1145 -6.1140 -5.5720 -5.5719 -2.9334 -2.9328 -1.8049 -1.8047 -0.8281 -0.8270 -0.6856 -0.6846 -0.4968 -0.4958 5.0790 5.0791 5.8863 5.8864 8.4322 8.4327 9.0652 9.0657 k = 0.0000-0.3206 0.2129 ( 2702 PWs) bands (ev): -22.5427 -22.5427 -17.8180 -17.8180 -15.8215 -15.8214 -11.1159 -11.1155 -10.1408 -10.1406 -8.8009 -8.8008 -6.1169 -6.1164 -5.5692 -5.5691 -2.9204 -2.9198 -1.8043 -1.8040 -0.8257 -0.8245 -0.6872 -0.6861 -0.4916 -0.4905 5.0751 5.0751 5.8862 5.8863 8.4104 8.4109 9.0577 9.0583 k = 0.0000-0.3109 0.2065 ( 2703 PWs) bands (ev): -22.5441 -22.5441 -17.8126 -17.8126 -15.8212 -15.8211 -11.1205 -11.1200 -10.1444 -10.1441 -8.8082 -8.8081 -6.1195 -6.1190 -5.5662 -5.5661 -2.9061 -2.9054 -1.8035 -1.8032 -0.8235 -0.8221 -0.6883 -0.6872 -0.4859 -0.4847 5.0705 5.0706 5.8863 5.8865 8.3841 8.3847 9.0563 9.0570 k = 0.0000-0.3012 0.2000 ( 2702 PWs) bands (ev): -22.5456 -22.5456 -17.8067 -17.8067 -15.8209 -15.8208 -11.1256 -11.1250 -10.1483 -10.1481 -8.8160 -8.8158 -6.1224 -6.1218 -5.5629 -5.5628 -2.8905 -2.8897 -1.8028 -1.8024 -0.8214 -0.8200 -0.6886 -0.6875 -0.4798 -0.4785 5.0652 5.0653 5.8867 5.8869 8.3537 8.3543 9.0612 9.0618 k = 0.0000-0.2914 0.1936 ( 2707 PWs) bands (ev): -22.5472 -22.5472 -17.8003 -17.8002 -15.8205 -15.8204 -11.1311 -11.1305 -10.1526 -10.1523 -8.8243 -8.8242 -6.1256 -6.1250 -5.5593 -5.5592 -2.8737 -2.8728 -1.8020 -1.8016 -0.8198 -0.8183 -0.6880 -0.6869 -0.4734 -0.4720 5.0593 5.0594 5.8873 5.8875 8.3196 8.3202 9.0721 9.0728 k = 0.0000-0.2817 0.1871 ( 2706 PWs) bands (ev): -22.5489 -22.5489 -17.7934 -17.7933 -15.8202 -15.8201 -11.1370 -11.1364 -10.1571 -10.1568 -8.8330 -8.8329 -6.1290 -6.1283 -5.5556 -5.5555 -2.8558 -2.8549 -1.8012 -1.8008 -0.8186 -0.8171 -0.6862 -0.6852 -0.4666 -0.4652 5.0526 5.0527 5.8883 5.8885 8.2825 8.2831 9.0886 9.0893 k = 0.0000-0.2720 0.1807 ( 2707 PWs) bands (ev): -22.5508 -22.5508 -17.7860 -17.7860 -15.8198 -15.8197 -11.1434 -11.1428 -10.1619 -10.1616 -8.8421 -8.8420 -6.1327 -6.1319 -5.5517 -5.5515 -2.8371 -2.8361 -1.8004 -1.8000 -0.8181 -0.8165 -0.6831 -0.6822 -0.4596 -0.4582 5.0453 5.0454 5.8896 5.8899 8.2431 8.2438 9.1103 9.1110 k = 0.0000-0.2623 0.1742 ( 2706 PWs) bands (ev): -22.5527 -22.5527 -17.7783 -17.7782 -15.8195 -15.8193 -11.1502 -11.1495 -10.1670 -10.1666 -8.8515 -8.8514 -6.1365 -6.1357 -5.5476 -5.5475 -2.8176 -2.8166 -1.7997 -1.7992 -0.8182 -0.8167 -0.6786 -0.6778 -0.4524 -0.4509 5.0372 5.0374 5.8914 5.8916 8.2021 8.2028 9.1366 9.1373 k = 0.0000-0.2526 0.1678 ( 2706 PWs) bands (ev): -22.5547 -22.5547 -17.7702 -17.7701 -15.8191 -15.8190 -11.1573 -11.1566 -10.1722 -10.1719 -8.8610 -8.8609 -6.1406 -6.1397 -5.5434 -5.5433 -2.7975 -2.7965 -1.7990 -1.7984 -0.8190 -0.8175 -0.6728 -0.6721 -0.4449 -0.4435 5.0285 5.0286 5.8935 5.8938 8.1600 8.1606 9.1669 9.1676 k = 0.0000-0.2429 0.1613 ( 2708 PWs) bands (ev): -22.5568 -22.5568 -17.7618 -17.7617 -15.8188 -15.8186 -11.1647 -11.1640 -10.1777 -10.1773 -8.8707 -8.8706 -6.1448 -6.1439 -5.5391 -5.5390 -2.7770 -2.7759 -1.7983 -1.7978 -0.8205 -0.8190 -0.6656 -0.6650 -0.4373 -0.4358 5.0191 5.0192 5.8961 5.8964 8.1174 8.1180 9.2008 9.2014 k = 0.0000-0.2332 0.1549 ( 2711 PWs) bands (ev): -22.5589 -22.5589 -17.7531 -17.7530 -15.8185 -15.8183 -11.1724 -11.1717 -10.1833 -10.1828 -8.8804 -8.8802 -6.1492 -6.1483 -5.5348 -5.5346 -2.7562 -2.7550 -1.7977 -1.7971 -0.8225 -0.8211 -0.6572 -0.6567 -0.4295 -0.4280 5.0091 5.0092 5.8992 5.8995 8.0746 8.0751 9.2378 9.2385 k = 0.0000-0.2234 0.1484 ( 2709 PWs) bands (ev): -22.5611 -22.5611 -17.7442 -17.7441 -15.8182 -15.8180 -11.1804 -11.1796 -10.1890 -10.1885 -8.8900 -8.8899 -6.1537 -6.1528 -5.5304 -5.5302 -2.7351 -2.7340 -1.7972 -1.7966 -0.8249 -0.8236 -0.6476 -0.6472 -0.4216 -0.4201 4.9985 4.9987 5.9026 5.9029 8.0319 8.0325 9.2776 9.2782 k = 0.0000-0.2137 0.1420 ( 2707 PWs) bands (ev): -22.5632 -22.5632 -17.7351 -17.7351 -15.8179 -15.8177 -11.1885 -11.1877 -10.1947 -10.1943 -8.8995 -8.8994 -6.1584 -6.1575 -5.5259 -5.5258 -2.7141 -2.7129 -1.7967 -1.7961 -0.8277 -0.8264 -0.6371 -0.6368 -0.4135 -0.4121 4.9874 4.9876 5.9064 5.9068 7.9898 7.9903 9.3198 9.3204 k = 0.0000-0.2040 0.1355 ( 2707 PWs) bands (ev): -22.5655 -22.5655 -17.7259 -17.7259 -15.8176 -15.8175 -11.1968 -11.1960 -10.2006 -10.2002 -8.9088 -8.9087 -6.1631 -6.1622 -5.5215 -5.5213 -2.6932 -2.6920 -1.7963 -1.7957 -0.8306 -0.8294 -0.6258 -0.6256 -0.4054 -0.4040 4.9759 4.9760 5.9106 5.9110 7.9483 7.9489 9.3641 9.3647 k = 0.0000-0.1943 0.1291 ( 2708 PWs) bands (ev): -22.5677 -22.5677 -17.7167 -17.7166 -15.8174 -15.8173 -11.2052 -11.2044 -10.2065 -10.2061 -8.9179 -8.9178 -6.1680 -6.1670 -5.5171 -5.5169 -2.6725 -2.6713 -1.7961 -1.7954 -0.8337 -0.8326 -0.6139 -0.6137 -0.3972 -0.3958 4.9640 4.9641 5.9151 5.9155 7.9078 7.9083 9.4102 9.4107 k = 0.0000-0.1846 0.1226 ( 2710 PWs) bands (ev): -22.5699 -22.5699 -17.7074 -17.7073 -15.8173 -15.8171 -11.2136 -11.2129 -10.2124 -10.2120 -8.9267 -8.9267 -6.1728 -6.1719 -5.5127 -5.5126 -2.6522 -2.6510 -1.7958 -1.7951 -0.8369 -0.8358 -0.6014 -0.6013 -0.3889 -0.3876 4.9518 4.9520 5.9199 5.9203 7.8684 7.8689 9.4577 9.4582 k = 0.0000-0.1749 0.1162 ( 2715 PWs) bands (ev): -22.5721 -22.5720 -17.6982 -17.6981 -15.8171 -15.8169 -11.2221 -11.2213 -10.2183 -10.2179 -8.9352 -8.9351 -6.1778 -6.1769 -5.5085 -5.5083 -2.6324 -2.6312 -1.7957 -1.7950 -0.8400 -0.8389 -0.5887 -0.5885 -0.3807 -0.3794 4.9394 4.9396 5.9249 5.9252 7.8302 7.8307 9.5064 9.5068 k = 0.0000-0.1652 0.1097 ( 2711 PWs) bands (ev): -22.5742 -22.5742 -17.6891 -17.6890 -15.8170 -15.8168 -11.2304 -11.2297 -10.2241 -10.2237 -8.9433 -8.9432 -6.1826 -6.1818 -5.5042 -5.5041 -2.6132 -2.6120 -1.7957 -1.7950 -0.8430 -0.8420 -0.5756 -0.5755 -0.3724 -0.3712 4.9270 4.9272 5.9300 5.9304 7.7934 7.7939 9.5560 9.5564 k = 0.0000-0.1554 0.1032 ( 2714 PWs) bands (ev): -22.5763 -22.5763 -17.6801 -17.6800 -15.8169 -15.8168 -11.2387 -11.2379 -10.2299 -10.2294 -8.9510 -8.9509 -6.1875 -6.1866 -5.5001 -5.5000 -2.5947 -2.5935 -1.7957 -1.7950 -0.8459 -0.8450 -0.5625 -0.5624 -0.3642 -0.3631 4.9146 4.9148 5.9353 5.9357 7.7582 7.7586 9.6062 9.6066 k = 0.0000-0.1457 0.0968 ( 2713 PWs) bands (ev): -22.5783 -22.5783 -17.6713 -17.6713 -15.8169 -15.8167 -11.2467 -11.2460 -10.2355 -10.2350 -8.9582 -8.9582 -6.1923 -6.1915 -5.4962 -5.4960 -2.5770 -2.5758 -1.7958 -1.7951 -0.8487 -0.8478 -0.5495 -0.5494 -0.3561 -0.3550 4.9023 4.9025 5.9406 5.9410 7.7245 7.7248 9.6568 9.6572 k = 0.0000-0.1360 0.0903 ( 2710 PWs) bands (ev): -22.5803 -22.5803 -17.6628 -17.6627 -15.8169 -15.8167 -11.2546 -11.2539 -10.2409 -10.2405 -8.9650 -8.9649 -6.1970 -6.1962 -5.4923 -5.4922 -2.5601 -2.5590 -1.7959 -1.7952 -0.8512 -0.8504 -0.5367 -0.5366 -0.3480 -0.3470 4.8902 4.8904 5.9460 5.9463 7.6925 7.6928 9.7074 9.7077 k = 0.0000-0.1263 0.0839 ( 2709 PWs) bands (ev): -22.5822 -22.5822 -17.6546 -17.6545 -15.8169 -15.8167 -11.2622 -11.2615 -10.2461 -10.2458 -8.9713 -8.9712 -6.2015 -6.2007 -5.4887 -5.4886 -2.5442 -2.5432 -1.7961 -1.7954 -0.8536 -0.8528 -0.5242 -0.5241 -0.3402 -0.3392 4.8785 4.8787 5.9512 5.9516 7.6623 7.6626 9.7577 9.7580 k = 0.0000-0.1166 0.0774 ( 2707 PWs) bands (ev): -22.5839 -22.5839 -17.6468 -17.6467 -15.8169 -15.8168 -11.2694 -11.2688 -10.2512 -10.2508 -8.9771 -8.9771 -6.2059 -6.2051 -5.4852 -5.4851 -2.5293 -2.5283 -1.7963 -1.7957 -0.8558 -0.8550 -0.5122 -0.5120 -0.3325 -0.3316 4.8672 4.8674 5.9563 5.9567 7.6340 7.6343 9.8074 9.8077 k = 0.0000-0.1069 0.0710 ( 2711 PWs) bands (ev): -22.5856 -22.5856 -17.6393 -17.6393 -15.8170 -15.8169 -11.2763 -11.2757 -10.2559 -10.2556 -8.9825 -8.9824 -6.2101 -6.2094 -5.4820 -5.4818 -2.5155 -2.5145 -1.7966 -1.7959 -0.8577 -0.8571 -0.5008 -0.5006 -0.3250 -0.3243 4.8564 4.8565 5.9613 5.9616 7.6076 7.6079 9.8561 9.8564 k = 0.0000-0.0971 0.0645 ( 2711 PWs) bands (ev): -22.5872 -22.5872 -17.6324 -17.6323 -15.8171 -15.8170 -11.2827 -11.2821 -10.2604 -10.2601 -8.9873 -8.9873 -6.2140 -6.2134 -5.4789 -5.4788 -2.5028 -2.5019 -1.7968 -1.7962 -0.8595 -0.8589 -0.4900 -0.4899 -0.3179 -0.3172 4.8461 4.8463 5.9660 5.9663 7.5833 7.5836 9.9035 9.9038 k = 0.0000-0.0874 0.0581 ( 2711 PWs) bands (ev): -22.5886 -22.5886 -17.6260 -17.6259 -15.8172 -15.8171 -11.2887 -11.2882 -10.2646 -10.2643 -8.9916 -8.9916 -6.2177 -6.2171 -5.4761 -5.4760 -2.4912 -2.4903 -1.7971 -1.7965 -0.8610 -0.8605 -0.4801 -0.4799 -0.3111 -0.3105 4.8366 4.8368 5.9704 5.9707 7.5611 7.5613 9.9493 9.9496 k = 0.0000-0.0777 0.0516 ( 2707 PWs) bands (ev): -22.5899 -22.5899 -17.6201 -17.6200 -15.8173 -15.8172 -11.2941 -11.2936 -10.2684 -10.2681 -8.9955 -8.9955 -6.2210 -6.2205 -5.4736 -5.4735 -2.4807 -2.4800 -1.7974 -1.7969 -0.8624 -0.8619 -0.4710 -0.4708 -0.3048 -0.3043 4.8279 4.8281 5.9745 5.9748 7.5410 7.5412 9.9929 9.9933 k = 0.0000-0.0680 0.0452 ( 2707 PWs) bands (ev): -22.5911 -22.5911 -17.6148 -17.6147 -15.8174 -15.8173 -11.2990 -11.2986 -10.2718 -10.2716 -8.9989 -8.9989 -6.2241 -6.2236 -5.4713 -5.4712 -2.4715 -2.4708 -1.7976 -1.7972 -0.8635 -0.8631 -0.4628 -0.4626 -0.2990 -0.2985 4.8200 4.8202 5.9782 5.9785 7.5232 7.5233 10.0339 10.0344 k = 0.0000-0.0583 0.0387 ( 2704 PWs) bands (ev): -22.5922 -22.5922 -17.6101 -17.6101 -15.8175 -15.8174 -11.3033 -11.3029 -10.2748 -10.2746 -9.0018 -9.0018 -6.2267 -6.2263 -5.4693 -5.4692 -2.4634 -2.4628 -1.7978 -1.7974 -0.8645 -0.8641 -0.4556 -0.4555 -0.2937 -0.2934 4.8131 4.8132 5.9815 5.9817 7.5076 7.5077 10.0719 10.0724 k = 0.0000-0.0486 0.0323 ( 2704 PWs) bands (ev): -22.5930 -22.5930 -17.6061 -17.6061 -15.8176 -15.8175 -11.3070 -11.3067 -10.2774 -10.2773 -9.0042 -9.0042 -6.2291 -6.2287 -5.4675 -5.4675 -2.4566 -2.4561 -1.7980 -1.7977 -0.8653 -0.8650 -0.4495 -0.4493 -0.2892 -0.2888 4.8071 4.8072 5.9844 5.9846 7.4943 7.4944 10.1061 10.1067 k = 0.0000-0.0389 0.0258 ( 2705 PWs) bands (ev): -22.5938 -22.5938 -17.6028 -17.6028 -15.8176 -15.8176 -11.3100 -11.3098 -10.2796 -10.2795 -9.0062 -9.0062 -6.2310 -6.2307 -5.4661 -5.4661 -2.4510 -2.4506 -1.7982 -1.7979 -0.8659 -0.8656 -0.4444 -0.4443 -0.2853 -0.2851 4.8021 4.8022 5.9868 5.9869 7.4834 7.4835 10.1360 10.1366 k = 0.0000-0.0291 0.0194 ( 2705 PWs) bands (ev): -22.5944 -22.5944 -17.6002 -17.6002 -15.8177 -15.8177 -11.3124 -11.3123 -10.2813 -10.2812 -9.0078 -9.0078 -6.2325 -6.2323 -5.4650 -5.4650 -2.4466 -2.4463 -1.7983 -1.7981 -0.8664 -0.8662 -0.4405 -0.4404 -0.2822 -0.2820 4.7982 4.7983 5.9887 5.9888 7.4749 7.4750 10.1608 10.1612 k = 0.0000-0.0194 0.0129 ( 2699 PWs) bands (ev): -22.5948 -22.5948 -17.5983 -17.5983 -15.8178 -15.8177 -11.3141 -11.3140 -10.2825 -10.2824 -9.0089 -9.0089 -6.2335 -6.2334 -5.4642 -5.4642 -2.4435 -2.4432 -1.7984 -1.7983 -0.8667 -0.8666 -0.4376 -0.4375 -0.2800 -0.2798 4.7954 4.7954 5.9900 5.9901 7.4688 7.4688 10.1794 10.1798 k = 0.0000-0.0097 0.0065 ( 2693 PWs) bands (ev): -22.5950 -22.5950 -17.5972 -17.5972 -15.8178 -15.8178 -11.3151 -11.3151 -10.2832 -10.2832 -9.0095 -9.0095 -6.2341 -6.2341 -5.4637 -5.4637 -2.4415 -2.4414 -1.7984 -1.7983 -0.8669 -0.8668 -0.4359 -0.4358 -0.2786 -0.2785 4.7937 4.7937 5.9909 5.9909 7.4651 7.4651 10.1911 10.1913 k = 0.0000 0.0000 0.0000 ( 2691 PWs) bands (ev): -22.5951 -22.5951 -17.5968 -17.5968 -15.8178 -15.8178 -11.3154 -11.3154 -10.2834 -10.2834 -9.0097 -9.0097 -6.2343 -6.2343 -5.4635 -5.4635 -2.4408 -2.4408 -1.7984 -1.7984 -0.8669 -0.8669 -0.4353 -0.4353 -0.2781 -0.2781 4.7931 4.7931 5.9912 5.9912 7.4639 7.4639 10.1952 10.1952 Writing output data file H2CN4.save init_run : 0.58s CPU 0.39s WALL ( 1 calls) electrons : 184.95s CPU 102.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.14s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 184.94s CPU 102.47s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 325 calls) cegterg : 168.36s CPU 92.74s WALL ( 431 calls) Called by sum_band: Called by *egterg: h_psi : 94.60s CPU 52.28s WALL ( 6942 calls) s_psi : 2.34s CPU 1.24s WALL ( 6942 calls) g_psi : 0.16s CPU 0.10s WALL ( 6186 calls) cdiaghg : 70.62s CPU 38.93s WALL ( 6511 calls) cegterg:over : 5.41s CPU 2.90s WALL ( 6186 calls) cegterg:upda : 3.94s CPU 2.10s WALL ( 6186 calls) cegterg:last : 2.45s CPU 1.26s WALL ( 1081 calls) cdiaghg:chol : 3.61s CPU 1.94s WALL ( 6511 calls) cdiaghg:inve : 1.64s CPU 0.87s WALL ( 6511 calls) cdiaghg:para : 3.38s CPU 2.13s WALL ( 13022 calls) Called by h_psi: h_psi:vloc : 87.71s CPU 48.41s WALL ( 6942 calls) h_psi:vnl : 6.67s CPU 3.78s WALL ( 6942 calls) add_vuspsi : 3.00s CPU 1.68s WALL ( 6942 calls) General routines calbec : 3.62s CPU 2.08s WALL ( 6942 calls) fft : 0.07s CPU 0.03s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 82.18s CPU 45.45s WALL ( 476320 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.46s CPU 0.43s WALL ( 650 calls) Parallel routines fft_scatter : 40.42s CPU 22.21s WALL ( 476343 calls) PWSCF : 3m14.48s CPU 2m 8.68s WALL This run was terminated on: 15:45:29 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=