Program PWSCF v.5.1.1 starts on 23Jul2015 at 11:16: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LaNi.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 25 7 797 617 99 Max 30 26 8 802 632 102 Sum 1411 1201 353 38347 29925 4805 bravais-lattice index = 14 lattice parameter (alat) = 10.8606 a.u. unit-cell volume = 626.4599 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.860613 celldm(2)= 1.000000 celldm(3)= 0.764896 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.768929 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.768929 0.639334 0.000000 ) a(3) = ( 0.000000 0.000000 0.764896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.202702 -0.000000 ) b(2) = ( 0.000000 1.564127 -0.000000 ) b(3) = ( 0.000000 0.000000 1.307368 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Ni 10.00 58.69340 Ni( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 410 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024390 k( 2) = ( 0.0061447 0.0170014 -0.0000000), wk = 0.0024390 k( 3) = ( 0.0122894 0.0340027 -0.0000000), wk = 0.0024390 k( 4) = ( 0.0184341 0.0510041 -0.0000000), wk = 0.0024390 k( 5) = ( 0.0245789 0.0680055 -0.0000000), wk = 0.0024390 k( 6) = ( 0.0307236 0.0850069 -0.0000000), wk = 0.0024390 k( 7) = ( 0.0368683 0.1020083 -0.0000000), wk = 0.0024390 k( 8) = ( 0.0430130 0.1190096 -0.0000000), wk = 0.0024390 k( 9) = ( 0.0491577 0.1360110 -0.0000000), wk = 0.0024390 k( 10) = ( 0.0553024 0.1530124 -0.0000000), wk = 0.0024390 k( 11) = ( 0.0614472 0.1700138 -0.0000000), wk = 0.0024390 k( 12) = ( 0.0675919 0.1870152 -0.0000000), wk = 0.0024390 k( 13) = ( 0.0737366 0.2040165 -0.0000000), wk = 0.0024390 k( 14) = ( 0.0798813 0.2210179 -0.0000000), wk = 0.0024390 k( 15) = ( 0.0860260 0.2380193 -0.0000000), wk = 0.0024390 k( 16) = ( 0.0921707 0.2550207 -0.0000000), wk = 0.0024390 k( 17) = ( 0.0983155 0.2720220 -0.0000000), wk = 0.0024390 k( 18) = ( 0.1044602 0.2890234 -0.0000000), wk = 0.0024390 k( 19) = ( 0.1106049 0.3060248 -0.0000000), wk = 0.0024390 k( 20) = ( 0.1167496 0.3230262 -0.0000000), wk = 0.0024390 k( 21) = ( 0.1228943 0.3400275 -0.0000000), wk = 0.0024390 k( 22) = ( 0.1290390 0.3570289 -0.0000000), wk = 0.0024390 k( 23) = ( 0.1351837 0.3740303 -0.0000000), wk = 0.0024390 k( 24) = ( 0.1413285 0.3910317 -0.0000000), wk = 0.0024390 k( 25) = ( 0.1474732 0.4080330 -0.0000000), wk = 0.0024390 k( 26) = ( 0.1536179 0.4250344 -0.0000000), wk = 0.0024390 k( 27) = ( 0.1597626 0.4420358 -0.0000000), wk = 0.0024390 k( 28) = ( 0.1659073 0.4590372 -0.0000000), wk = 0.0024390 k( 29) = ( 0.1720521 0.4760386 -0.0000000), wk = 0.0024390 k( 30) = ( 0.1781968 0.4930399 -0.0000000), wk = 0.0024390 k( 31) = ( 0.1843415 0.5100413 -0.0000000), wk = 0.0024390 k( 32) = ( 0.1904862 0.5270427 -0.0000000), wk = 0.0024390 k( 33) = ( 0.1966309 0.5440441 -0.0000000), wk = 0.0024390 k( 34) = ( 0.2027756 0.5610454 -0.0000000), wk = 0.0024390 k( 35) = ( 0.2089203 0.5780468 -0.0000000), wk = 0.0024390 k( 36) = ( 0.2150651 0.5950482 -0.0000000), wk = 0.0024390 k( 37) = ( 0.2212098 0.6120496 -0.0000000), wk = 0.0024390 k( 38) = ( 0.2273545 0.6290509 -0.0000000), wk = 0.0024390 k( 39) = ( 0.2334992 0.6460523 -0.0000000), wk = 0.0024390 k( 40) = ( 0.2396439 0.6630537 -0.0000000), wk = 0.0024390 k( 41) = ( 0.2457886 0.6800551 -0.0000000), wk = 0.0024390 k( 42) = ( 0.2519334 0.6970565 -0.0000000), wk = 0.0024390 k( 43) = ( 0.2580781 0.7140578 -0.0000000), wk = 0.0024390 k( 44) = ( 0.2642228 0.7310592 -0.0000000), wk = 0.0024390 k( 45) = ( 0.2703675 0.7480606 -0.0000000), wk = 0.0024390 k( 46) = ( 0.2765122 0.7650620 -0.0000000), wk = 0.0024390 k( 47) = ( 0.2826569 0.7820634 -0.0000000), wk = 0.0024390 k( 48) = ( 0.2826569 0.7820634 -0.0000000), wk = 0.0024390 k( 49) = ( 0.2649909 0.7820633 -0.0000000), wk = 0.0024390 k( 50) = ( 0.2473248 0.7820633 -0.0000000), wk = 0.0024390 k( 51) = ( 0.2296588 0.7820633 -0.0000000), wk = 0.0024390 k( 52) = ( 0.2119927 0.7820633 -0.0000000), wk = 0.0024390 k( 53) = ( 0.1943266 0.7820633 -0.0000000), wk = 0.0024390 k( 54) = ( 0.1766606 0.7820634 -0.0000000), wk = 0.0024390 k( 55) = ( 0.1589945 0.7820634 -0.0000000), wk = 0.0024390 k( 56) = ( 0.1413285 0.7820633 -0.0000000), wk = 0.0024390 k( 57) = ( 0.1236624 0.7820633 -0.0000000), wk = 0.0024390 k( 58) = ( 0.1059964 0.7820633 -0.0000000), wk = 0.0024390 k( 59) = ( 0.0883303 0.7820633 -0.0000000), wk = 0.0024390 k( 60) = ( 0.0706642 0.7820633 -0.0000000), wk = 0.0024390 k( 61) = ( 0.0529982 0.7820634 -0.0000000), wk = 0.0024390 k( 62) = ( 0.0353321 0.7820634 -0.0000000), wk = 0.0024390 k( 63) = ( 0.0176661 0.7820633 -0.0000000), wk = 0.0024390 k( 64) = ( 0.0000000 0.7820633 -0.0000000), wk = 0.0024390 k( 65) = ( 0.0000000 0.7820633 -0.0000000), wk = 0.0024390 k( 66) = ( 0.0000000 0.7820633 0.0181579), wk = 0.0024390 k( 67) = ( 0.0000000 0.7820633 0.0363158), wk = 0.0024390 k( 68) = ( 0.0000000 0.7820633 0.0544737), wk = 0.0024390 k( 69) = ( 0.0000000 0.7820633 0.0726316), wk = 0.0024390 k( 70) = ( 0.0000000 0.7820633 0.0907894), wk = 0.0024390 k( 71) = ( 0.0000000 0.7820633 0.1089473), wk = 0.0024390 k( 72) = ( 0.0000000 0.7820633 0.1271052), wk = 0.0024390 k( 73) = ( 0.0000000 0.7820633 0.1452631), wk = 0.0024390 k( 74) = ( 0.0000000 0.7820633 0.1634210), wk = 0.0024390 k( 75) = ( 0.0000000 0.7820633 0.1815789), wk = 0.0024390 k( 76) = ( 0.0000000 0.7820633 0.1997368), wk = 0.0024390 k( 77) = ( 0.0000000 0.7820633 0.2178947), wk = 0.0024390 k( 78) = ( 0.0000000 0.7820633 0.2360526), wk = 0.0024390 k( 79) = ( 0.0000000 0.7820633 0.2542104), wk = 0.0024390 k( 80) = ( 0.0000000 0.7820633 0.2723683), wk = 0.0024390 k( 81) = ( 0.0000000 0.7820633 0.2905262), wk = 0.0024390 k( 82) = ( 0.0000000 0.7820633 0.3086841), wk = 0.0024390 k( 83) = ( 0.0000000 0.7820633 0.3268420), wk = 0.0024390 k( 84) = ( 0.0000000 0.7820633 0.3449999), wk = 0.0024390 k( 85) = ( 0.0000000 0.7820633 0.3631578), wk = 0.0024390 k( 86) = ( 0.0000000 0.7820633 0.3813157), wk = 0.0024390 k( 87) = ( 0.0000000 0.7820633 0.3994735), wk = 0.0024390 k( 88) = ( 0.0000000 0.7820633 0.4176314), wk = 0.0024390 k( 89) = ( 0.0000000 0.7820633 0.4357893), wk = 0.0024390 k( 90) = ( 0.0000000 0.7820633 0.4539472), wk = 0.0024390 k( 91) = ( 0.0000000 0.7820633 0.4721051), wk = 0.0024390 k( 92) = ( 0.0000000 0.7820633 0.4902630), wk = 0.0024390 k( 93) = ( 0.0000000 0.7820633 0.5084209), wk = 0.0024390 k( 94) = ( 0.0000000 0.7820633 0.5265788), wk = 0.0024390 k( 95) = ( 0.0000000 0.7820633 0.5447367), wk = 0.0024390 k( 96) = ( 0.0000000 0.7820633 0.5628945), wk = 0.0024390 k( 97) = ( 0.0000000 0.7820633 0.5810524), wk = 0.0024390 k( 98) = ( 0.0000000 0.7820633 0.5992103), wk = 0.0024390 k( 99) = ( 0.0000000 0.7820633 0.6173682), wk = 0.0024390 k( 100) = ( 0.0000000 0.7820633 0.6355261), wk = 0.0024390 k( 101) = ( 0.0000000 0.7820633 0.6536840), wk = 0.0024390 k( 102) = ( 0.0000000 0.7820633 0.6536840), wk = 0.0024390 k( 103) = ( 0.0176661 0.7820633 0.6536840), wk = 0.0024390 k( 104) = ( 0.0353321 0.7820634 0.6536840), wk = 0.0024390 k( 105) = ( 0.0529982 0.7820634 0.6536840), wk = 0.0024390 k( 106) = ( 0.0706642 0.7820633 0.6536840), wk = 0.0024390 k( 107) = ( 0.0883303 0.7820633 0.6536840), wk = 0.0024390 k( 108) = ( 0.1059964 0.7820633 0.6536840), wk = 0.0024390 k( 109) = ( 0.1236624 0.7820633 0.6536840), wk = 0.0024390 k( 110) = ( 0.1413285 0.7820633 0.6536840), wk = 0.0024390 k( 111) = ( 0.1589945 0.7820634 0.6536840), wk = 0.0024390 k( 112) = ( 0.1766606 0.7820634 0.6536840), wk = 0.0024390 k( 113) = ( 0.1943266 0.7820633 0.6536840), wk = 0.0024390 k( 114) = ( 0.2119927 0.7820633 0.6536840), wk = 0.0024390 k( 115) = ( 0.2296588 0.7820633 0.6536840), wk = 0.0024390 k( 116) = ( 0.2473248 0.7820633 0.6536840), wk = 0.0024390 k( 117) = ( 0.2649909 0.7820633 0.6536840), wk = 0.0024390 k( 118) = ( 0.2826569 0.7820634 0.6536840), wk = 0.0024390 k( 119) = ( 0.2826569 0.7820634 0.6536840), wk = 0.0024390 k( 120) = ( 0.2765122 0.7650620 0.6536840), wk = 0.0024390 k( 121) = ( 0.2703675 0.7480606 0.6536840), wk = 0.0024390 k( 122) = ( 0.2642228 0.7310592 0.6536840), wk = 0.0024390 k( 123) = ( 0.2580781 0.7140578 0.6536840), wk = 0.0024390 k( 124) = ( 0.2519334 0.6970565 0.6536840), wk = 0.0024390 k( 125) = ( 0.2457886 0.6800551 0.6536840), wk = 0.0024390 k( 126) = ( 0.2396439 0.6630537 0.6536840), wk = 0.0024390 k( 127) = ( 0.2334992 0.6460523 0.6536840), wk = 0.0024390 k( 128) = ( 0.2273545 0.6290509 0.6536840), wk = 0.0024390 k( 129) = ( 0.2212098 0.6120496 0.6536840), wk = 0.0024390 k( 130) = ( 0.2150651 0.5950482 0.6536840), wk = 0.0024390 k( 131) = ( 0.2089203 0.5780468 0.6536840), wk = 0.0024390 k( 132) = ( 0.2027756 0.5610454 0.6536840), wk = 0.0024390 k( 133) = ( 0.1966309 0.5440441 0.6536840), wk = 0.0024390 k( 134) = ( 0.1904862 0.5270427 0.6536840), wk = 0.0024390 k( 135) = ( 0.1843415 0.5100413 0.6536840), wk = 0.0024390 k( 136) = ( 0.1781968 0.4930399 0.6536840), wk = 0.0024390 k( 137) = ( 0.1720521 0.4760386 0.6536840), wk = 0.0024390 k( 138) = ( 0.1659073 0.4590372 0.6536840), wk = 0.0024390 k( 139) = ( 0.1597626 0.4420358 0.6536840), wk = 0.0024390 k( 140) = ( 0.1536179 0.4250344 0.6536840), wk = 0.0024390 k( 141) = ( 0.1474732 0.4080330 0.6536840), wk = 0.0024390 k( 142) = ( 0.1413285 0.3910317 0.6536840), wk = 0.0024390 k( 143) = ( 0.1351837 0.3740303 0.6536840), wk = 0.0024390 k( 144) = ( 0.1290390 0.3570289 0.6536840), wk = 0.0024390 k( 145) = ( 0.1228943 0.3400275 0.6536840), wk = 0.0024390 k( 146) = ( 0.1167496 0.3230262 0.6536840), wk = 0.0024390 k( 147) = ( 0.1106049 0.3060248 0.6536840), wk = 0.0024390 k( 148) = ( 0.1044602 0.2890234 0.6536840), wk = 0.0024390 k( 149) = ( 0.0983155 0.2720220 0.6536840), wk = 0.0024390 k( 150) = ( 0.0921707 0.2550207 0.6536840), wk = 0.0024390 k( 151) = ( 0.0860260 0.2380193 0.6536840), wk = 0.0024390 k( 152) = ( 0.0798813 0.2210179 0.6536840), wk = 0.0024390 k( 153) = ( 0.0737366 0.2040165 0.6536840), wk = 0.0024390 k( 154) = ( 0.0675919 0.1870152 0.6536840), wk = 0.0024390 k( 155) = ( 0.0614472 0.1700138 0.6536840), wk = 0.0024390 k( 156) = ( 0.0553024 0.1530124 0.6536840), wk = 0.0024390 k( 157) = ( 0.0491577 0.1360110 0.6536840), wk = 0.0024390 k( 158) = ( 0.0430130 0.1190096 0.6536840), wk = 0.0024390 k( 159) = ( 0.0368683 0.1020083 0.6536840), wk = 0.0024390 k( 160) = ( 0.0307236 0.0850069 0.6536840), wk = 0.0024390 k( 161) = ( 0.0245789 0.0680055 0.6536840), wk = 0.0024390 k( 162) = ( 0.0184341 0.0510041 0.6536840), wk = 0.0024390 k( 163) = ( 0.0122894 0.0340027 0.6536840), wk = 0.0024390 k( 164) = ( 0.0061447 0.0170014 0.6536840), wk = 0.0024390 k( 165) = ( 0.0000000 0.0000000 0.6536840), wk = 0.0024390 k( 166) = ( 0.0000000 0.0000000 0.6536840), wk = 0.0024390 k( 167) = ( 0.0000000 0.0000000 0.6355261), wk = 0.0024390 k( 168) = ( 0.0000000 0.0000000 0.6173682), wk = 0.0024390 k( 169) = ( 0.0000000 0.0000000 0.5992103), wk = 0.0024390 k( 170) = ( 0.0000000 0.0000000 0.5810524), wk = 0.0024390 k( 171) = ( 0.0000000 0.0000000 0.5628945), wk = 0.0024390 k( 172) = ( 0.0000000 0.0000000 0.5447367), wk = 0.0024390 k( 173) = ( 0.0000000 0.0000000 0.5265788), wk = 0.0024390 k( 174) = ( 0.0000000 0.0000000 0.5084209), wk = 0.0024390 k( 175) = ( 0.0000000 0.0000000 0.4902630), wk = 0.0024390 k( 176) = ( 0.0000000 0.0000000 0.4721051), wk = 0.0024390 k( 177) = ( 0.0000000 0.0000000 0.4539472), wk = 0.0024390 k( 178) = ( 0.0000000 0.0000000 0.4357893), wk = 0.0024390 k( 179) = ( 0.0000000 0.0000000 0.4176314), wk = 0.0024390 k( 180) = ( 0.0000000 0.0000000 0.3994735), wk = 0.0024390 k( 181) = ( 0.0000000 0.0000000 0.3813157), wk = 0.0024390 k( 182) = ( 0.0000000 0.0000000 0.3631578), wk = 0.0024390 k( 183) = ( 0.0000000 0.0000000 0.3449999), wk = 0.0024390 k( 184) = ( 0.0000000 0.0000000 0.3268420), wk = 0.0024390 k( 185) = ( 0.0000000 0.0000000 0.3086841), wk = 0.0024390 k( 186) = ( 0.0000000 0.0000000 0.2905262), wk = 0.0024390 k( 187) = ( 0.0000000 0.0000000 0.2723683), wk = 0.0024390 k( 188) = ( 0.0000000 0.0000000 0.2542104), wk = 0.0024390 k( 189) = ( 0.0000000 0.0000000 0.2360526), wk = 0.0024390 k( 190) = ( 0.0000000 0.0000000 0.2178947), wk = 0.0024390 k( 191) = ( 0.0000000 0.0000000 0.1997368), wk = 0.0024390 k( 192) = ( 0.0000000 0.0000000 0.1815789), wk = 0.0024390 k( 193) = ( 0.0000000 0.0000000 0.1634210), wk = 0.0024390 k( 194) = ( 0.0000000 0.0000000 0.1452631), wk = 0.0024390 k( 195) = ( 0.0000000 0.0000000 0.1271052), wk = 0.0024390 k( 196) = ( 0.0000000 0.0000000 0.1089473), wk = 0.0024390 k( 197) = ( 0.0000000 0.0000000 0.0907894), wk = 0.0024390 k( 198) = ( 0.0000000 0.0000000 0.0726316), wk = 0.0024390 k( 199) = ( 0.0000000 0.0000000 0.0544737), wk = 0.0024390 k( 200) = ( 0.0000000 0.0000000 0.0363158), wk = 0.0024390 k( 201) = ( 0.0000000 0.0000000 0.0181579), wk = 0.0024390 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024390 k( 203) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024390 k( 204) = ( -0.0166667 0.0060237 0.0000000), wk = 0.0024390 k( 205) = ( -0.0333333 0.0120475 0.0000000), wk = 0.0024390 k( 206) = ( -0.0500000 0.0180712 0.0000000), wk = 0.0024390 k( 207) = ( -0.0666667 0.0240950 0.0000000), wk = 0.0024390 k( 208) = ( -0.0833333 0.0301187 0.0000000), wk = 0.0024390 k( 209) = ( -0.1000000 0.0361425 0.0000000), wk = 0.0024390 k( 210) = ( -0.1166667 0.0421662 0.0000000), wk = 0.0024390 k( 211) = ( -0.1333333 0.0481899 0.0000000), wk = 0.0024390 k( 212) = ( -0.1500000 0.0542137 0.0000000), wk = 0.0024390 k( 213) = ( -0.1666667 0.0602374 0.0000000), wk = 0.0024390 k( 214) = ( -0.1833333 0.0662612 0.0000000), wk = 0.0024390 k( 215) = ( -0.2000000 0.0722849 0.0000000), wk = 0.0024390 k( 216) = ( -0.2166667 0.0783087 0.0000000), wk = 0.0024390 k( 217) = ( -0.2333333 0.0843324 0.0000000), wk = 0.0024390 k( 218) = ( -0.2500000 0.0903562 0.0000000), wk = 0.0024390 k( 219) = ( -0.2666667 0.0963799 0.0000000), wk = 0.0024390 k( 220) = ( -0.2833333 0.1024036 0.0000000), wk = 0.0024390 k( 221) = ( -0.3000000 0.1084274 0.0000000), wk = 0.0024390 k( 222) = ( -0.3166667 0.1144511 0.0000000), wk = 0.0024390 k( 223) = ( -0.3333333 0.1204749 0.0000000), wk = 0.0024390 k( 224) = ( -0.3500000 0.1264986 0.0000000), wk = 0.0024390 k( 225) = ( -0.3666667 0.1325224 0.0000000), wk = 0.0024390 k( 226) = ( -0.3833333 0.1385461 0.0000000), wk = 0.0024390 k( 227) = ( -0.4000000 0.1445698 0.0000000), wk = 0.0024390 k( 228) = ( -0.4166667 0.1505936 0.0000000), wk = 0.0024390 k( 229) = ( -0.4333333 0.1566173 0.0000000), wk = 0.0024390 k( 230) = ( -0.4500000 0.1626411 0.0000000), wk = 0.0024390 k( 231) = ( -0.4666667 0.1686648 0.0000000), wk = 0.0024390 k( 232) = ( -0.4833333 0.1746886 0.0000000), wk = 0.0024390 k( 233) = ( -0.5000000 0.1807123 0.0000000), wk = 0.0024390 k( 234) = ( -0.5000000 0.1807123 0.0000000), wk = 0.0024390 k( 235) = ( -0.4937902 0.1978938 -0.0000000), wk = 0.0024390 k( 236) = ( -0.4875804 0.2150752 -0.0000000), wk = 0.0024390 k( 237) = ( -0.4813706 0.2322567 -0.0000000), wk = 0.0024390 k( 238) = ( -0.4751608 0.2494381 -0.0000000), wk = 0.0024390 k( 239) = ( -0.4689510 0.2666196 -0.0000000), wk = 0.0024390 k( 240) = ( -0.4627412 0.2838011 -0.0000000), wk = 0.0024390 k( 241) = ( -0.4565314 0.3009825 -0.0000000), wk = 0.0024390 k( 242) = ( -0.4503216 0.3181640 -0.0000000), wk = 0.0024390 k( 243) = ( -0.4441118 0.3353454 -0.0000000), wk = 0.0024390 k( 244) = ( -0.4379020 0.3525269 -0.0000000), wk = 0.0024390 k( 245) = ( -0.4316922 0.3697083 -0.0000000), wk = 0.0024390 k( 246) = ( -0.4254824 0.3868898 -0.0000000), wk = 0.0024390 k( 247) = ( -0.4192726 0.4040713 -0.0000000), wk = 0.0024390 k( 248) = ( -0.4130628 0.4212527 -0.0000000), wk = 0.0024390 k( 249) = ( -0.4068530 0.4384342 -0.0000000), wk = 0.0024390 k( 250) = ( -0.4006432 0.4556156 -0.0000000), wk = 0.0024390 k( 251) = ( -0.3944334 0.4727971 -0.0000000), wk = 0.0024390 k( 252) = ( -0.3882236 0.4899785 -0.0000000), wk = 0.0024390 k( 253) = ( -0.3820138 0.5071600 -0.0000000), wk = 0.0024390 k( 254) = ( -0.3758040 0.5243415 -0.0000000), wk = 0.0024390 k( 255) = ( -0.3695942 0.5415229 -0.0000000), wk = 0.0024390 k( 256) = ( -0.3633844 0.5587044 -0.0000000), wk = 0.0024390 k( 257) = ( -0.3571746 0.5758858 -0.0000000), wk = 0.0024390 k( 258) = ( -0.3509648 0.5930673 -0.0000000), wk = 0.0024390 k( 259) = ( -0.3447550 0.6102488 -0.0000000), wk = 0.0024390 k( 260) = ( -0.3385452 0.6274302 -0.0000000), wk = 0.0024390 k( 261) = ( -0.3323353 0.6446117 -0.0000000), wk = 0.0024390 k( 262) = ( -0.3261255 0.6617931 -0.0000000), wk = 0.0024390 k( 263) = ( -0.3199157 0.6789746 -0.0000000), wk = 0.0024390 k( 264) = ( -0.3137060 0.6961560 -0.0000000), wk = 0.0024390 k( 265) = ( -0.3074961 0.7133375 -0.0000000), wk = 0.0024390 k( 266) = ( -0.3012863 0.7305190 -0.0000000), wk = 0.0024390 k( 267) = ( -0.2950765 0.7477004 -0.0000000), wk = 0.0024390 k( 268) = ( -0.2888667 0.7648819 -0.0000000), wk = 0.0024390 k( 269) = ( -0.2826569 0.7820633 -0.0000000), wk = 0.0024390 k( 270) = ( -0.2826569 0.7820633 -0.0000000), wk = 0.0024390 k( 271) = ( -0.2826569 0.7820633 0.0181579), wk = 0.0024390 k( 272) = ( -0.2826569 0.7820633 0.0363158), wk = 0.0024390 k( 273) = ( -0.2826569 0.7820633 0.0544737), wk = 0.0024390 k( 274) = ( -0.2826569 0.7820633 0.0726316), wk = 0.0024390 k( 275) = ( -0.2826569 0.7820633 0.0907894), wk = 0.0024390 k( 276) = ( -0.2826569 0.7820633 0.1089473), wk = 0.0024390 k( 277) = ( -0.2826569 0.7820633 0.1271052), wk = 0.0024390 k( 278) = ( -0.2826569 0.7820633 0.1452631), wk = 0.0024390 k( 279) = ( -0.2826569 0.7820633 0.1634210), wk = 0.0024390 k( 280) = ( -0.2826569 0.7820633 0.1815789), wk = 0.0024390 k( 281) = ( -0.2826569 0.7820633 0.1997368), wk = 0.0024390 k( 282) = ( -0.2826569 0.7820633 0.2178947), wk = 0.0024390 k( 283) = ( -0.2826569 0.7820633 0.2360526), wk = 0.0024390 k( 284) = ( -0.2826569 0.7820633 0.2542104), wk = 0.0024390 k( 285) = ( -0.2826569 0.7820633 0.2723683), wk = 0.0024390 k( 286) = ( -0.2826569 0.7820633 0.2905262), wk = 0.0024390 k( 287) = ( -0.2826569 0.7820633 0.3086841), wk = 0.0024390 k( 288) = ( -0.2826569 0.7820633 0.3268420), wk = 0.0024390 k( 289) = ( -0.2826569 0.7820633 0.3449999), wk = 0.0024390 k( 290) = ( -0.2826569 0.7820633 0.3631578), wk = 0.0024390 k( 291) = ( -0.2826569 0.7820633 0.3813157), wk = 0.0024390 k( 292) = ( -0.2826569 0.7820633 0.3994735), wk = 0.0024390 k( 293) = ( -0.2826569 0.7820633 0.4176314), wk = 0.0024390 k( 294) = ( -0.2826569 0.7820633 0.4357893), wk = 0.0024390 k( 295) = ( -0.2826569 0.7820633 0.4539472), wk = 0.0024390 k( 296) = ( -0.2826569 0.7820633 0.4721051), wk = 0.0024390 k( 297) = ( -0.2826569 0.7820633 0.4902630), wk = 0.0024390 k( 298) = ( -0.2826569 0.7820633 0.5084209), wk = 0.0024390 k( 299) = ( -0.2826569 0.7820633 0.5265788), wk = 0.0024390 k( 300) = ( -0.2826569 0.7820633 0.5447367), wk = 0.0024390 k( 301) = ( -0.2826569 0.7820633 0.5628945), wk = 0.0024390 k( 302) = ( -0.2826569 0.7820633 0.5810524), wk = 0.0024390 k( 303) = ( -0.2826569 0.7820633 0.5992103), wk = 0.0024390 k( 304) = ( -0.2826569 0.7820633 0.6173682), wk = 0.0024390 k( 305) = ( -0.2826569 0.7820633 0.6355261), wk = 0.0024390 k( 306) = ( -0.2826569 0.7820633 0.6536840), wk = 0.0024390 k( 307) = ( -0.2826569 0.7820633 0.6536840), wk = 0.0024390 k( 308) = ( -0.2888667 0.7648819 0.6536840), wk = 0.0024390 k( 309) = ( -0.2950765 0.7477004 0.6536840), wk = 0.0024390 k( 310) = ( -0.3012863 0.7305190 0.6536840), wk = 0.0024390 k( 311) = ( -0.3074961 0.7133375 0.6536840), wk = 0.0024390 k( 312) = ( -0.3137060 0.6961560 0.6536840), wk = 0.0024390 k( 313) = ( -0.3199157 0.6789746 0.6536840), wk = 0.0024390 k( 314) = ( -0.3261255 0.6617931 0.6536840), wk = 0.0024390 k( 315) = ( -0.3323353 0.6446117 0.6536840), wk = 0.0024390 k( 316) = ( -0.3385452 0.6274302 0.6536840), wk = 0.0024390 k( 317) = ( -0.3447550 0.6102488 0.6536840), wk = 0.0024390 k( 318) = ( -0.3509648 0.5930673 0.6536840), wk = 0.0024390 k( 319) = ( -0.3571746 0.5758858 0.6536840), wk = 0.0024390 k( 320) = ( -0.3633844 0.5587044 0.6536840), wk = 0.0024390 k( 321) = ( -0.3695942 0.5415229 0.6536840), wk = 0.0024390 k( 322) = ( -0.3758040 0.5243415 0.6536840), wk = 0.0024390 k( 323) = ( -0.3820138 0.5071600 0.6536840), wk = 0.0024390 k( 324) = ( -0.3882236 0.4899785 0.6536840), wk = 0.0024390 k( 325) = ( -0.3944334 0.4727971 0.6536840), wk = 0.0024390 k( 326) = ( -0.4006432 0.4556156 0.6536840), wk = 0.0024390 k( 327) = ( -0.4068530 0.4384342 0.6536840), wk = 0.0024390 k( 328) = ( -0.4130628 0.4212527 0.6536840), wk = 0.0024390 k( 329) = ( -0.4192726 0.4040713 0.6536840), wk = 0.0024390 k( 330) = ( -0.4254824 0.3868898 0.6536840), wk = 0.0024390 k( 331) = ( -0.4316922 0.3697083 0.6536840), wk = 0.0024390 k( 332) = ( -0.4379020 0.3525269 0.6536840), wk = 0.0024390 k( 333) = ( -0.4441118 0.3353454 0.6536840), wk = 0.0024390 k( 334) = ( -0.4503216 0.3181640 0.6536840), wk = 0.0024390 k( 335) = ( -0.4565314 0.3009825 0.6536840), wk = 0.0024390 k( 336) = ( -0.4627412 0.2838011 0.6536840), wk = 0.0024390 k( 337) = ( -0.4689510 0.2666196 0.6536840), wk = 0.0024390 k( 338) = ( -0.4751608 0.2494381 0.6536840), wk = 0.0024390 k( 339) = ( -0.4813706 0.2322567 0.6536840), wk = 0.0024390 k( 340) = ( -0.4875804 0.2150752 0.6536840), wk = 0.0024390 k( 341) = ( -0.4937902 0.1978938 0.6536840), wk = 0.0024390 k( 342) = ( -0.5000000 0.1807123 0.6536840), wk = 0.0024390 k( 343) = ( -0.5000000 0.1807123 0.6536840), wk = 0.0024390 k( 344) = ( -0.5000000 0.1807123 0.6355261), wk = 0.0024390 k( 345) = ( -0.5000000 0.1807123 0.6173682), wk = 0.0024390 k( 346) = ( -0.5000000 0.1807123 0.5992103), wk = 0.0024390 k( 347) = ( -0.5000000 0.1807123 0.5810524), wk = 0.0024390 k( 348) = ( -0.5000000 0.1807123 0.5628945), wk = 0.0024390 k( 349) = ( -0.5000000 0.1807123 0.5447367), wk = 0.0024390 k( 350) = ( -0.5000000 0.1807123 0.5265788), wk = 0.0024390 k( 351) = ( -0.5000000 0.1807123 0.5084209), wk = 0.0024390 k( 352) = ( -0.5000000 0.1807123 0.4902630), wk = 0.0024390 k( 353) = ( -0.5000000 0.1807123 0.4721051), wk = 0.0024390 k( 354) = ( -0.5000000 0.1807123 0.4539472), wk = 0.0024390 k( 355) = ( -0.5000000 0.1807123 0.4357893), wk = 0.0024390 k( 356) = ( -0.5000000 0.1807123 0.4176314), wk = 0.0024390 k( 357) = ( -0.5000000 0.1807123 0.3994735), wk = 0.0024390 k( 358) = ( -0.5000000 0.1807123 0.3813157), wk = 0.0024390 k( 359) = ( -0.5000000 0.1807123 0.3631578), wk = 0.0024390 k( 360) = ( -0.5000000 0.1807123 0.3449999), wk = 0.0024390 k( 361) = ( -0.5000000 0.1807123 0.3268420), wk = 0.0024390 k( 362) = ( -0.5000000 0.1807123 0.3086841), wk = 0.0024390 k( 363) = ( -0.5000000 0.1807123 0.2905262), wk = 0.0024390 k( 364) = ( -0.5000000 0.1807123 0.2723683), wk = 0.0024390 k( 365) = ( -0.5000000 0.1807123 0.2542104), wk = 0.0024390 k( 366) = ( -0.5000000 0.1807123 0.2360526), wk = 0.0024390 k( 367) = ( -0.5000000 0.1807123 0.2178947), wk = 0.0024390 k( 368) = ( -0.5000000 0.1807123 0.1997368), wk = 0.0024390 k( 369) = ( -0.5000000 0.1807123 0.1815789), wk = 0.0024390 k( 370) = ( -0.5000000 0.1807123 0.1634210), wk = 0.0024390 k( 371) = ( -0.5000000 0.1807123 0.1452631), wk = 0.0024390 k( 372) = ( -0.5000000 0.1807123 0.1271052), wk = 0.0024390 k( 373) = ( -0.5000000 0.1807123 0.1089473), wk = 0.0024390 k( 374) = ( -0.5000000 0.1807123 0.0907894), wk = 0.0024390 k( 375) = ( -0.5000000 0.1807123 0.0726316), wk = 0.0024390 k( 376) = ( -0.5000000 0.1807123 0.0544737), wk = 0.0024390 k( 377) = ( -0.5000000 0.1807123 0.0363158), wk = 0.0024390 k( 378) = ( -0.5000000 0.1807123 0.0181579), wk = 0.0024390 k( 379) = ( -0.5000000 0.1807123 0.0000000), wk = 0.0024390 k( 380) = ( 0.0000000 0.0000000 0.6536840), wk = 0.0024390 k( 381) = ( -0.0166667 0.0060237 0.6536840), wk = 0.0024390 k( 382) = ( -0.0333333 0.0120475 0.6536840), wk = 0.0024390 k( 383) = ( -0.0500000 0.0180712 0.6536840), wk = 0.0024390 k( 384) = ( -0.0666667 0.0240950 0.6536840), wk = 0.0024390 k( 385) = ( -0.0833333 0.0301187 0.6536840), wk = 0.0024390 k( 386) = ( -0.1000000 0.0361425 0.6536840), wk = 0.0024390 k( 387) = ( -0.1166667 0.0421662 0.6536840), wk = 0.0024390 k( 388) = ( -0.1333333 0.0481899 0.6536840), wk = 0.0024390 k( 389) = ( -0.1500000 0.0542137 0.6536840), wk = 0.0024390 k( 390) = ( -0.1666667 0.0602374 0.6536840), wk = 0.0024390 k( 391) = ( -0.1833333 0.0662612 0.6536840), wk = 0.0024390 k( 392) = ( -0.2000000 0.0722849 0.6536840), wk = 0.0024390 k( 393) = ( -0.2166667 0.0783087 0.6536840), wk = 0.0024390 k( 394) = ( -0.2333333 0.0843324 0.6536840), wk = 0.0024390 k( 395) = ( -0.2500000 0.0903562 0.6536840), wk = 0.0024390 k( 396) = ( -0.2666667 0.0963799 0.6536840), wk = 0.0024390 k( 397) = ( -0.2833333 0.1024036 0.6536840), wk = 0.0024390 k( 398) = ( -0.3000000 0.1084274 0.6536840), wk = 0.0024390 k( 399) = ( -0.3166667 0.1144511 0.6536840), wk = 0.0024390 k( 400) = ( -0.3333333 0.1204749 0.6536840), wk = 0.0024390 k( 401) = ( -0.3500000 0.1264986 0.6536840), wk = 0.0024390 k( 402) = ( -0.3666667 0.1325224 0.6536840), wk = 0.0024390 k( 403) = ( -0.3833333 0.1385461 0.6536840), wk = 0.0024390 k( 404) = ( -0.4000000 0.1445698 0.6536840), wk = 0.0024390 k( 405) = ( -0.4166667 0.1505936 0.6536840), wk = 0.0024390 k( 406) = ( -0.4333333 0.1566173 0.6536840), wk = 0.0024390 k( 407) = ( -0.4500000 0.1626411 0.6536840), wk = 0.0024390 k( 408) = ( -0.4666667 0.1686648 0.6536840), wk = 0.0024390 k( 409) = ( -0.4833333 0.1746886 0.6536840), wk = 0.0024390 k( 410) = ( -0.5000000 0.1807123 0.6536840), wk = 0.0024390 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024390 k( 2) = ( 0.0061447 0.0061447 0.0000000), wk = 0.0024390 k( 3) = ( 0.0122894 0.0122894 0.0000000), wk = 0.0024390 k( 4) = ( 0.0184341 0.0184341 0.0000000), wk = 0.0024390 k( 5) = ( 0.0245789 0.0245789 0.0000000), wk = 0.0024390 k( 6) = ( 0.0307236 0.0307236 0.0000000), wk = 0.0024390 k( 7) = ( 0.0368683 0.0368683 0.0000000), wk = 0.0024390 k( 8) = ( 0.0430130 0.0430130 0.0000000), wk = 0.0024390 k( 9) = ( 0.0491577 0.0491577 0.0000000), wk = 0.0024390 k( 10) = ( 0.0553024 0.0553024 0.0000000), wk = 0.0024390 k( 11) = ( 0.0614472 0.0614472 0.0000000), wk = 0.0024390 k( 12) = ( 0.0675919 0.0675919 0.0000000), wk = 0.0024390 k( 13) = ( 0.0737366 0.0737366 0.0000000), wk = 0.0024390 k( 14) = ( 0.0798813 0.0798813 0.0000000), wk = 0.0024390 k( 15) = ( 0.0860260 0.0860260 0.0000000), wk = 0.0024390 k( 16) = ( 0.0921707 0.0921707 0.0000000), wk = 0.0024390 k( 17) = ( 0.0983155 0.0983155 0.0000000), wk = 0.0024390 k( 18) = ( 0.1044602 0.1044602 0.0000000), wk = 0.0024390 k( 19) = ( 0.1106049 0.1106049 0.0000000), wk = 0.0024390 k( 20) = ( 0.1167496 0.1167496 0.0000000), wk = 0.0024390 k( 21) = ( 0.1228943 0.1228943 0.0000000), wk = 0.0024390 k( 22) = ( 0.1290390 0.1290390 0.0000000), wk = 0.0024390 k( 23) = ( 0.1351837 0.1351837 0.0000000), wk = 0.0024390 k( 24) = ( 0.1413285 0.1413285 0.0000000), wk = 0.0024390 k( 25) = ( 0.1474732 0.1474732 0.0000000), wk = 0.0024390 k( 26) = ( 0.1536179 0.1536179 0.0000000), wk = 0.0024390 k( 27) = ( 0.1597626 0.1597626 0.0000000), wk = 0.0024390 k( 28) = ( 0.1659073 0.1659073 -0.0000000), wk = 0.0024390 k( 29) = ( 0.1720521 0.1720520 0.0000000), wk = 0.0024390 k( 30) = ( 0.1781968 0.1781968 -0.0000000), wk = 0.0024390 k( 31) = ( 0.1843415 0.1843415 0.0000000), wk = 0.0024390 k( 32) = ( 0.1904862 0.1904862 0.0000000), wk = 0.0024390 k( 33) = ( 0.1966309 0.1966309 0.0000000), wk = 0.0024390 k( 34) = ( 0.2027756 0.2027756 0.0000000), wk = 0.0024390 k( 35) = ( 0.2089203 0.2089203 0.0000000), wk = 0.0024390 k( 36) = ( 0.2150651 0.2150651 0.0000000), wk = 0.0024390 k( 37) = ( 0.2212098 0.2212098 0.0000000), wk = 0.0024390 k( 38) = ( 0.2273545 0.2273545 0.0000000), wk = 0.0024390 k( 39) = ( 0.2334992 0.2334992 0.0000000), wk = 0.0024390 k( 40) = ( 0.2396439 0.2396439 0.0000000), wk = 0.0024390 k( 41) = ( 0.2457886 0.2457886 0.0000000), wk = 0.0024390 k( 42) = ( 0.2519334 0.2519334 0.0000000), wk = 0.0024390 k( 43) = ( 0.2580781 0.2580781 0.0000000), wk = 0.0024390 k( 44) = ( 0.2642228 0.2642228 -0.0000000), wk = 0.0024390 k( 45) = ( 0.2703675 0.2703675 0.0000000), wk = 0.0024390 k( 46) = ( 0.2765122 0.2765122 0.0000000), wk = 0.0024390 k( 47) = ( 0.2826569 0.2826569 0.0000000), wk = 0.0024390 k( 48) = ( 0.2826569 0.2826569 0.0000000), wk = 0.0024390 k( 49) = ( 0.2649909 0.2962409 0.0000000), wk = 0.0024390 k( 50) = ( 0.2473248 0.3098248 0.0000000), wk = 0.0024390 k( 51) = ( 0.2296588 0.3234088 0.0000000), wk = 0.0024390 k( 52) = ( 0.2119927 0.3369927 -0.0000000), wk = 0.0024390 k( 53) = ( 0.1943266 0.3505766 -0.0000000), wk = 0.0024390 k( 54) = ( 0.1766606 0.3641606 0.0000000), wk = 0.0024390 k( 55) = ( 0.1589945 0.3777445 -0.0000000), wk = 0.0024390 k( 56) = ( 0.1413285 0.3913285 0.0000000), wk = 0.0024390 k( 57) = ( 0.1236624 0.4049124 0.0000000), wk = 0.0024390 k( 58) = ( 0.1059964 0.4184963 0.0000000), wk = 0.0024390 k( 59) = ( 0.0883303 0.4320803 -0.0000000), wk = 0.0024390 k( 60) = ( 0.0706642 0.4456642 0.0000000), wk = 0.0024390 k( 61) = ( 0.0529982 0.4592482 0.0000000), wk = 0.0024390 k( 62) = ( 0.0353321 0.4728321 0.0000000), wk = 0.0024390 k( 63) = ( 0.0176661 0.4864161 0.0000000), wk = 0.0024390 k( 64) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024390 k( 65) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024390 k( 66) = ( 0.0000000 0.5000000 0.0138889), wk = 0.0024390 k( 67) = ( 0.0000000 0.5000000 0.0277778), wk = 0.0024390 k( 68) = ( 0.0000000 0.5000000 0.0416667), wk = 0.0024390 k( 69) = ( 0.0000000 0.5000000 0.0555556), wk = 0.0024390 k( 70) = ( 0.0000000 0.5000000 0.0694444), wk = 0.0024390 k( 71) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0024390 k( 72) = ( 0.0000000 0.5000000 0.0972222), wk = 0.0024390 k( 73) = ( 0.0000000 0.5000000 0.1111111), wk = 0.0024390 k( 74) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0024390 k( 75) = ( 0.0000000 0.5000000 0.1388889), wk = 0.0024390 k( 76) = ( 0.0000000 0.5000000 0.1527778), wk = 0.0024390 k( 77) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0024390 k( 78) = ( 0.0000000 0.5000000 0.1805556), wk = 0.0024390 k( 79) = ( 0.0000000 0.5000000 0.1944444), wk = 0.0024390 k( 80) = ( 0.0000000 0.5000000 0.2083333), wk = 0.0024390 k( 81) = ( 0.0000000 0.5000000 0.2222222), wk = 0.0024390 k( 82) = ( 0.0000000 0.5000000 0.2361111), wk = 0.0024390 k( 83) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0024390 k( 84) = ( 0.0000000 0.5000000 0.2638889), wk = 0.0024390 k( 85) = ( 0.0000000 0.5000000 0.2777778), wk = 0.0024390 k( 86) = ( 0.0000000 0.5000000 0.2916667), wk = 0.0024390 k( 87) = ( 0.0000000 0.5000000 0.3055556), wk = 0.0024390 k( 88) = ( 0.0000000 0.5000000 0.3194444), wk = 0.0024390 k( 89) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0024390 k( 90) = ( 0.0000000 0.5000000 0.3472222), wk = 0.0024390 k( 91) = ( 0.0000000 0.5000000 0.3611111), wk = 0.0024390 k( 92) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0024390 k( 93) = ( 0.0000000 0.5000000 0.3888889), wk = 0.0024390 k( 94) = ( 0.0000000 0.5000000 0.4027778), wk = 0.0024390 k( 95) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0024390 k( 96) = ( 0.0000000 0.5000000 0.4305556), wk = 0.0024390 k( 97) = ( 0.0000000 0.5000000 0.4444444), wk = 0.0024390 k( 98) = ( 0.0000000 0.5000000 0.4583333), wk = 0.0024390 k( 99) = ( 0.0000000 0.5000000 0.4722222), wk = 0.0024390 k( 100) = ( 0.0000000 0.5000000 0.4861111), wk = 0.0024390 k( 101) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024390 k( 102) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024390 k( 103) = ( 0.0176661 0.4864161 0.5000000), wk = 0.0024390 k( 104) = ( 0.0353321 0.4728321 0.5000000), wk = 0.0024390 k( 105) = ( 0.0529982 0.4592482 0.5000000), wk = 0.0024390 k( 106) = ( 0.0706642 0.4456642 0.5000000), wk = 0.0024390 k( 107) = ( 0.0883303 0.4320803 0.5000000), wk = 0.0024390 k( 108) = ( 0.1059964 0.4184963 0.5000000), wk = 0.0024390 k( 109) = ( 0.1236624 0.4049124 0.5000000), wk = 0.0024390 k( 110) = ( 0.1413285 0.3913285 0.5000000), wk = 0.0024390 k( 111) = ( 0.1589945 0.3777445 0.5000000), wk = 0.0024390 k( 112) = ( 0.1766606 0.3641606 0.5000000), wk = 0.0024390 k( 113) = ( 0.1943266 0.3505766 0.5000000), wk = 0.0024390 k( 114) = ( 0.2119927 0.3369927 0.5000000), wk = 0.0024390 k( 115) = ( 0.2296588 0.3234088 0.5000000), wk = 0.0024390 k( 116) = ( 0.2473248 0.3098248 0.5000000), wk = 0.0024390 k( 117) = ( 0.2649909 0.2962409 0.5000000), wk = 0.0024390 k( 118) = ( 0.2826569 0.2826569 0.5000000), wk = 0.0024390 k( 119) = ( 0.2826569 0.2826569 0.5000000), wk = 0.0024390 k( 120) = ( 0.2765122 0.2765122 0.5000000), wk = 0.0024390 k( 121) = ( 0.2703675 0.2703675 0.5000000), wk = 0.0024390 k( 122) = ( 0.2642228 0.2642228 0.5000000), wk = 0.0024390 k( 123) = ( 0.2580781 0.2580781 0.5000000), wk = 0.0024390 k( 124) = ( 0.2519334 0.2519334 0.5000000), wk = 0.0024390 k( 125) = ( 0.2457886 0.2457886 0.5000000), wk = 0.0024390 k( 126) = ( 0.2396439 0.2396439 0.5000000), wk = 0.0024390 k( 127) = ( 0.2334992 0.2334992 0.5000000), wk = 0.0024390 k( 128) = ( 0.2273545 0.2273545 0.5000000), wk = 0.0024390 k( 129) = ( 0.2212098 0.2212098 0.5000000), wk = 0.0024390 k( 130) = ( 0.2150651 0.2150651 0.5000000), wk = 0.0024390 k( 131) = ( 0.2089203 0.2089203 0.5000000), wk = 0.0024390 k( 132) = ( 0.2027756 0.2027756 0.5000000), wk = 0.0024390 k( 133) = ( 0.1966309 0.1966309 0.5000000), wk = 0.0024390 k( 134) = ( 0.1904862 0.1904862 0.5000000), wk = 0.0024390 k( 135) = ( 0.1843415 0.1843415 0.5000000), wk = 0.0024390 k( 136) = ( 0.1781968 0.1781968 0.5000000), wk = 0.0024390 k( 137) = ( 0.1720521 0.1720520 0.5000000), wk = 0.0024390 k( 138) = ( 0.1659073 0.1659073 0.5000000), wk = 0.0024390 k( 139) = ( 0.1597626 0.1597626 0.5000000), wk = 0.0024390 k( 140) = ( 0.1536179 0.1536179 0.5000000), wk = 0.0024390 k( 141) = ( 0.1474732 0.1474732 0.5000000), wk = 0.0024390 k( 142) = ( 0.1413285 0.1413285 0.5000000), wk = 0.0024390 k( 143) = ( 0.1351837 0.1351837 0.5000000), wk = 0.0024390 k( 144) = ( 0.1290390 0.1290390 0.5000000), wk = 0.0024390 k( 145) = ( 0.1228943 0.1228943 0.5000000), wk = 0.0024390 k( 146) = ( 0.1167496 0.1167496 0.5000000), wk = 0.0024390 k( 147) = ( 0.1106049 0.1106049 0.5000000), wk = 0.0024390 k( 148) = ( 0.1044602 0.1044602 0.5000000), wk = 0.0024390 k( 149) = ( 0.0983155 0.0983155 0.5000000), wk = 0.0024390 k( 150) = ( 0.0921707 0.0921707 0.5000000), wk = 0.0024390 k( 151) = ( 0.0860260 0.0860260 0.5000000), wk = 0.0024390 k( 152) = ( 0.0798813 0.0798813 0.5000000), wk = 0.0024390 k( 153) = ( 0.0737366 0.0737366 0.5000000), wk = 0.0024390 k( 154) = ( 0.0675919 0.0675919 0.5000000), wk = 0.0024390 k( 155) = ( 0.0614472 0.0614472 0.5000000), wk = 0.0024390 k( 156) = ( 0.0553024 0.0553024 0.5000000), wk = 0.0024390 k( 157) = ( 0.0491577 0.0491577 0.5000000), wk = 0.0024390 k( 158) = ( 0.0430130 0.0430130 0.5000000), wk = 0.0024390 k( 159) = ( 0.0368683 0.0368683 0.5000000), wk = 0.0024390 k( 160) = ( 0.0307236 0.0307236 0.5000000), wk = 0.0024390 k( 161) = ( 0.0245789 0.0245789 0.5000000), wk = 0.0024390 k( 162) = ( 0.0184341 0.0184341 0.5000000), wk = 0.0024390 k( 163) = ( 0.0122894 0.0122894 0.5000000), wk = 0.0024390 k( 164) = ( 0.0061447 0.0061447 0.5000000), wk = 0.0024390 k( 165) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024390 k( 166) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024390 k( 167) = ( 0.0000000 0.0000000 0.4861111), wk = 0.0024390 k( 168) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0024390 k( 169) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0024390 k( 170) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0024390 k( 171) = ( 0.0000000 0.0000000 0.4305556), wk = 0.0024390 k( 172) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0024390 k( 173) = ( 0.0000000 0.0000000 0.4027778), wk = 0.0024390 k( 174) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0024390 k( 175) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0024390 k( 176) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0024390 k( 177) = ( 0.0000000 0.0000000 0.3472222), wk = 0.0024390 k( 178) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0024390 k( 179) = ( 0.0000000 0.0000000 0.3194444), wk = 0.0024390 k( 180) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0024390 k( 181) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0024390 k( 182) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0024390 k( 183) = ( 0.0000000 0.0000000 0.2638889), wk = 0.0024390 k( 184) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0024390 k( 185) = ( 0.0000000 0.0000000 0.2361111), wk = 0.0024390 k( 186) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0024390 k( 187) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0024390 k( 188) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0024390 k( 189) = ( 0.0000000 0.0000000 0.1805556), wk = 0.0024390 k( 190) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0024390 k( 191) = ( 0.0000000 0.0000000 0.1527778), wk = 0.0024390 k( 192) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0024390 k( 193) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0024390 k( 194) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0024390 k( 195) = ( 0.0000000 0.0000000 0.0972222), wk = 0.0024390 k( 196) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0024390 k( 197) = ( 0.0000000 0.0000000 0.0694444), wk = 0.0024390 k( 198) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0024390 k( 199) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0024390 k( 200) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0024390 k( 201) = ( 0.0000000 0.0000000 0.0138889), wk = 0.0024390 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024390 k( 203) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024390 k( 204) = ( -0.0166667 0.0166667 -0.0000000), wk = 0.0024390 k( 205) = ( -0.0333333 0.0333333 -0.0000000), wk = 0.0024390 k( 206) = ( -0.0500000 0.0500000 -0.0000000), wk = 0.0024390 k( 207) = ( -0.0666667 0.0666667 -0.0000000), wk = 0.0024390 k( 208) = ( -0.0833333 0.0833333 -0.0000000), wk = 0.0024390 k( 209) = ( -0.1000000 0.1000000 -0.0000000), wk = 0.0024390 k( 210) = ( -0.1166667 0.1166667 0.0000000), wk = 0.0024390 k( 211) = ( -0.1333333 0.1333333 -0.0000000), wk = 0.0024390 k( 212) = ( -0.1500000 0.1500000 -0.0000000), wk = 0.0024390 k( 213) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0024390 k( 214) = ( -0.1833333 0.1833333 -0.0000000), wk = 0.0024390 k( 215) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0024390 k( 216) = ( -0.2166667 0.2166667 0.0000000), wk = 0.0024390 k( 217) = ( -0.2333333 0.2333333 -0.0000000), wk = 0.0024390 k( 218) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0024390 k( 219) = ( -0.2666667 0.2666667 -0.0000000), wk = 0.0024390 k( 220) = ( -0.2833333 0.2833333 -0.0000000), wk = 0.0024390 k( 221) = ( -0.3000000 0.3000000 -0.0000000), wk = 0.0024390 k( 222) = ( -0.3166667 0.3166667 -0.0000000), wk = 0.0024390 k( 223) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0024390 k( 224) = ( -0.3500000 0.3500000 0.0000000), wk = 0.0024390 k( 225) = ( -0.3666667 0.3666667 -0.0000000), wk = 0.0024390 k( 226) = ( -0.3833333 0.3833333 -0.0000000), wk = 0.0024390 k( 227) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0024390 k( 228) = ( -0.4166667 0.4166667 0.0000000), wk = 0.0024390 k( 229) = ( -0.4333333 0.4333333 0.0000000), wk = 0.0024390 k( 230) = ( -0.4500000 0.4500000 -0.0000000), wk = 0.0024390 k( 231) = ( -0.4666667 0.4666667 -0.0000000), wk = 0.0024390 k( 232) = ( -0.4833333 0.4833333 -0.0000000), wk = 0.0024390 k( 233) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0024390 k( 234) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0024390 k( 235) = ( -0.4937902 0.5062098 -0.0000000), wk = 0.0024390 k( 236) = ( -0.4875804 0.5124196 -0.0000000), wk = 0.0024390 k( 237) = ( -0.4813706 0.5186294 -0.0000000), wk = 0.0024390 k( 238) = ( -0.4751608 0.5248392 -0.0000000), wk = 0.0024390 k( 239) = ( -0.4689510 0.5310490 -0.0000000), wk = 0.0024390 k( 240) = ( -0.4627412 0.5372588 0.0000000), wk = 0.0024390 k( 241) = ( -0.4565314 0.5434686 -0.0000000), wk = 0.0024390 k( 242) = ( -0.4503216 0.5496784 -0.0000000), wk = 0.0024390 k( 243) = ( -0.4441118 0.5558882 -0.0000000), wk = 0.0024390 k( 244) = ( -0.4379020 0.5620980 -0.0000000), wk = 0.0024390 k( 245) = ( -0.4316922 0.5683078 -0.0000000), wk = 0.0024390 k( 246) = ( -0.4254824 0.5745176 0.0000000), wk = 0.0024390 k( 247) = ( -0.4192726 0.5807274 -0.0000000), wk = 0.0024390 k( 248) = ( -0.4130628 0.5869372 -0.0000000), wk = 0.0024390 k( 249) = ( -0.4068530 0.5931470 -0.0000000), wk = 0.0024390 k( 250) = ( -0.4006432 0.5993568 -0.0000000), wk = 0.0024390 k( 251) = ( -0.3944334 0.6055666 -0.0000000), wk = 0.0024390 k( 252) = ( -0.3882236 0.6117764 0.0000000), wk = 0.0024390 k( 253) = ( -0.3820138 0.6179862 0.0000000), wk = 0.0024390 k( 254) = ( -0.3758040 0.6241960 -0.0000000), wk = 0.0024390 k( 255) = ( -0.3695942 0.6304058 -0.0000000), wk = 0.0024390 k( 256) = ( -0.3633844 0.6366156 -0.0000000), wk = 0.0024390 k( 257) = ( -0.3571746 0.6428254 0.0000000), wk = 0.0024390 k( 258) = ( -0.3509648 0.6490352 -0.0000000), wk = 0.0024390 k( 259) = ( -0.3447550 0.6552450 0.0000000), wk = 0.0024390 k( 260) = ( -0.3385452 0.6614548 -0.0000000), wk = 0.0024390 k( 261) = ( -0.3323353 0.6676647 0.0000000), wk = 0.0024390 k( 262) = ( -0.3261255 0.6738744 -0.0000000), wk = 0.0024390 k( 263) = ( -0.3199157 0.6800842 0.0000000), wk = 0.0024390 k( 264) = ( -0.3137060 0.6862940 0.0000000), wk = 0.0024390 k( 265) = ( -0.3074961 0.6925039 0.0000000), wk = 0.0024390 k( 266) = ( -0.3012863 0.6987137 -0.0000000), wk = 0.0024390 k( 267) = ( -0.2950765 0.7049235 -0.0000000), wk = 0.0024390 k( 268) = ( -0.2888667 0.7111333 0.0000000), wk = 0.0024390 k( 269) = ( -0.2826569 0.7173431 -0.0000000), wk = 0.0024390 k( 270) = ( -0.2826569 0.7173431 -0.0000000), wk = 0.0024390 k( 271) = ( -0.2826569 0.7173431 0.0138889), wk = 0.0024390 k( 272) = ( -0.2826569 0.7173431 0.0277778), wk = 0.0024390 k( 273) = ( -0.2826569 0.7173431 0.0416667), wk = 0.0024390 k( 274) = ( -0.2826569 0.7173431 0.0555556), wk = 0.0024390 k( 275) = ( -0.2826569 0.7173431 0.0694444), wk = 0.0024390 k( 276) = ( -0.2826569 0.7173431 0.0833333), wk = 0.0024390 k( 277) = ( -0.2826569 0.7173431 0.0972222), wk = 0.0024390 k( 278) = ( -0.2826569 0.7173431 0.1111111), wk = 0.0024390 k( 279) = ( -0.2826569 0.7173431 0.1250000), wk = 0.0024390 k( 280) = ( -0.2826569 0.7173431 0.1388889), wk = 0.0024390 k( 281) = ( -0.2826569 0.7173431 0.1527778), wk = 0.0024390 k( 282) = ( -0.2826569 0.7173431 0.1666667), wk = 0.0024390 k( 283) = ( -0.2826569 0.7173431 0.1805556), wk = 0.0024390 k( 284) = ( -0.2826569 0.7173431 0.1944444), wk = 0.0024390 k( 285) = ( -0.2826569 0.7173431 0.2083333), wk = 0.0024390 k( 286) = ( -0.2826569 0.7173431 0.2222222), wk = 0.0024390 k( 287) = ( -0.2826569 0.7173431 0.2361111), wk = 0.0024390 k( 288) = ( -0.2826569 0.7173431 0.2500000), wk = 0.0024390 k( 289) = ( -0.2826569 0.7173431 0.2638889), wk = 0.0024390 k( 290) = ( -0.2826569 0.7173431 0.2777778), wk = 0.0024390 k( 291) = ( -0.2826569 0.7173431 0.2916667), wk = 0.0024390 k( 292) = ( -0.2826569 0.7173431 0.3055556), wk = 0.0024390 k( 293) = ( -0.2826569 0.7173431 0.3194444), wk = 0.0024390 k( 294) = ( -0.2826569 0.7173431 0.3333333), wk = 0.0024390 k( 295) = ( -0.2826569 0.7173431 0.3472222), wk = 0.0024390 k( 296) = ( -0.2826569 0.7173431 0.3611111), wk = 0.0024390 k( 297) = ( -0.2826569 0.7173431 0.3750000), wk = 0.0024390 k( 298) = ( -0.2826569 0.7173431 0.3888889), wk = 0.0024390 k( 299) = ( -0.2826569 0.7173431 0.4027778), wk = 0.0024390 k( 300) = ( -0.2826569 0.7173431 0.4166667), wk = 0.0024390 k( 301) = ( -0.2826569 0.7173431 0.4305556), wk = 0.0024390 k( 302) = ( -0.2826569 0.7173431 0.4444444), wk = 0.0024390 k( 303) = ( -0.2826569 0.7173431 0.4583333), wk = 0.0024390 k( 304) = ( -0.2826569 0.7173431 0.4722222), wk = 0.0024390 k( 305) = ( -0.2826569 0.7173431 0.4861111), wk = 0.0024390 k( 306) = ( -0.2826569 0.7173431 0.5000000), wk = 0.0024390 k( 307) = ( -0.2826569 0.7173431 0.5000000), wk = 0.0024390 k( 308) = ( -0.2888667 0.7111333 0.5000000), wk = 0.0024390 k( 309) = ( -0.2950765 0.7049235 0.5000000), wk = 0.0024390 k( 310) = ( -0.3012863 0.6987137 0.5000000), wk = 0.0024390 k( 311) = ( -0.3074961 0.6925039 0.5000000), wk = 0.0024390 k( 312) = ( -0.3137060 0.6862940 0.5000000), wk = 0.0024390 k( 313) = ( -0.3199157 0.6800842 0.5000000), wk = 0.0024390 k( 314) = ( -0.3261255 0.6738744 0.5000000), wk = 0.0024390 k( 315) = ( -0.3323353 0.6676647 0.5000000), wk = 0.0024390 k( 316) = ( -0.3385452 0.6614548 0.5000000), wk = 0.0024390 k( 317) = ( -0.3447550 0.6552450 0.5000000), wk = 0.0024390 k( 318) = ( -0.3509648 0.6490352 0.5000000), wk = 0.0024390 k( 319) = ( -0.3571746 0.6428254 0.5000000), wk = 0.0024390 k( 320) = ( -0.3633844 0.6366156 0.5000000), wk = 0.0024390 k( 321) = ( -0.3695942 0.6304058 0.5000000), wk = 0.0024390 k( 322) = ( -0.3758040 0.6241960 0.5000000), wk = 0.0024390 k( 323) = ( -0.3820138 0.6179862 0.5000000), wk = 0.0024390 k( 324) = ( -0.3882236 0.6117764 0.5000000), wk = 0.0024390 k( 325) = ( -0.3944334 0.6055666 0.5000000), wk = 0.0024390 k( 326) = ( -0.4006432 0.5993568 0.5000000), wk = 0.0024390 k( 327) = ( -0.4068530 0.5931470 0.5000000), wk = 0.0024390 k( 328) = ( -0.4130628 0.5869372 0.5000000), wk = 0.0024390 k( 329) = ( -0.4192726 0.5807274 0.5000000), wk = 0.0024390 k( 330) = ( -0.4254824 0.5745176 0.5000000), wk = 0.0024390 k( 331) = ( -0.4316922 0.5683078 0.5000000), wk = 0.0024390 k( 332) = ( -0.4379020 0.5620980 0.5000000), wk = 0.0024390 k( 333) = ( -0.4441118 0.5558882 0.5000000), wk = 0.0024390 k( 334) = ( -0.4503216 0.5496784 0.5000000), wk = 0.0024390 k( 335) = ( -0.4565314 0.5434686 0.5000000), wk = 0.0024390 k( 336) = ( -0.4627412 0.5372588 0.5000000), wk = 0.0024390 k( 337) = ( -0.4689510 0.5310490 0.5000000), wk = 0.0024390 k( 338) = ( -0.4751608 0.5248392 0.5000000), wk = 0.0024390 k( 339) = ( -0.4813706 0.5186294 0.5000000), wk = 0.0024390 k( 340) = ( -0.4875804 0.5124196 0.5000000), wk = 0.0024390 k( 341) = ( -0.4937902 0.5062098 0.5000000), wk = 0.0024390 k( 342) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0024390 k( 343) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0024390 k( 344) = ( -0.5000000 0.5000000 0.4861111), wk = 0.0024390 k( 345) = ( -0.5000000 0.5000000 0.4722222), wk = 0.0024390 k( 346) = ( -0.5000000 0.5000000 0.4583333), wk = 0.0024390 k( 347) = ( -0.5000000 0.5000000 0.4444444), wk = 0.0024390 k( 348) = ( -0.5000000 0.5000000 0.4305556), wk = 0.0024390 k( 349) = ( -0.5000000 0.5000000 0.4166667), wk = 0.0024390 k( 350) = ( -0.5000000 0.5000000 0.4027778), wk = 0.0024390 k( 351) = ( -0.5000000 0.5000000 0.3888889), wk = 0.0024390 k( 352) = ( -0.5000000 0.5000000 0.3750000), wk = 0.0024390 k( 353) = ( -0.5000000 0.5000000 0.3611111), wk = 0.0024390 k( 354) = ( -0.5000000 0.5000000 0.3472222), wk = 0.0024390 k( 355) = ( -0.5000000 0.5000000 0.3333333), wk = 0.0024390 k( 356) = ( -0.5000000 0.5000000 0.3194444), wk = 0.0024390 k( 357) = ( -0.5000000 0.5000000 0.3055556), wk = 0.0024390 k( 358) = ( -0.5000000 0.5000000 0.2916667), wk = 0.0024390 k( 359) = ( -0.5000000 0.5000000 0.2777778), wk = 0.0024390 k( 360) = ( -0.5000000 0.5000000 0.2638889), wk = 0.0024390 k( 361) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0024390 k( 362) = ( -0.5000000 0.5000000 0.2361111), wk = 0.0024390 k( 363) = ( -0.5000000 0.5000000 0.2222222), wk = 0.0024390 k( 364) = ( -0.5000000 0.5000000 0.2083333), wk = 0.0024390 k( 365) = ( -0.5000000 0.5000000 0.1944444), wk = 0.0024390 k( 366) = ( -0.5000000 0.5000000 0.1805556), wk = 0.0024390 k( 367) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0024390 k( 368) = ( -0.5000000 0.5000000 0.1527778), wk = 0.0024390 k( 369) = ( -0.5000000 0.5000000 0.1388889), wk = 0.0024390 k( 370) = ( -0.5000000 0.5000000 0.1250000), wk = 0.0024390 k( 371) = ( -0.5000000 0.5000000 0.1111111), wk = 0.0024390 k( 372) = ( -0.5000000 0.5000000 0.0972222), wk = 0.0024390 k( 373) = ( -0.5000000 0.5000000 0.0833333), wk = 0.0024390 k( 374) = ( -0.5000000 0.5000000 0.0694444), wk = 0.0024390 k( 375) = ( -0.5000000 0.5000000 0.0555556), wk = 0.0024390 k( 376) = ( -0.5000000 0.5000000 0.0416667), wk = 0.0024390 k( 377) = ( -0.5000000 0.5000000 0.0277778), wk = 0.0024390 k( 378) = ( -0.5000000 0.5000000 0.0138889), wk = 0.0024390 k( 379) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0024390 k( 380) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024390 k( 381) = ( -0.0166667 0.0166667 0.5000000), wk = 0.0024390 k( 382) = ( -0.0333333 0.0333333 0.5000000), wk = 0.0024390 k( 383) = ( -0.0500000 0.0500000 0.5000000), wk = 0.0024390 k( 384) = ( -0.0666667 0.0666667 0.5000000), wk = 0.0024390 k( 385) = ( -0.0833333 0.0833333 0.5000000), wk = 0.0024390 k( 386) = ( -0.1000000 0.1000000 0.5000000), wk = 0.0024390 k( 387) = ( -0.1166667 0.1166667 0.5000000), wk = 0.0024390 k( 388) = ( -0.1333333 0.1333333 0.5000000), wk = 0.0024390 k( 389) = ( -0.1500000 0.1500000 0.5000000), wk = 0.0024390 k( 390) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0024390 k( 391) = ( -0.1833333 0.1833333 0.5000000), wk = 0.0024390 k( 392) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0024390 k( 393) = ( -0.2166667 0.2166667 0.5000000), wk = 0.0024390 k( 394) = ( -0.2333333 0.2333333 0.5000000), wk = 0.0024390 k( 395) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0024390 k( 396) = ( -0.2666667 0.2666667 0.5000000), wk = 0.0024390 k( 397) = ( -0.2833333 0.2833333 0.5000000), wk = 0.0024390 k( 398) = ( -0.3000000 0.3000000 0.5000000), wk = 0.0024390 k( 399) = ( -0.3166667 0.3166667 0.5000000), wk = 0.0024390 k( 400) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0024390 k( 401) = ( -0.3500000 0.3500000 0.5000000), wk = 0.0024390 k( 402) = ( -0.3666667 0.3666667 0.5000000), wk = 0.0024390 k( 403) = ( -0.3833333 0.3833333 0.5000000), wk = 0.0024390 k( 404) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0024390 k( 405) = ( -0.4166667 0.4166667 0.5000000), wk = 0.0024390 k( 406) = ( -0.4333333 0.4333333 0.5000000), wk = 0.0024390 k( 407) = ( -0.4500000 0.4500000 0.5000000), wk = 0.0024390 k( 408) = ( -0.4666667 0.4666667 0.5000000), wk = 0.0024390 k( 409) = ( -0.4833333 0.4833333 0.5000000), wk = 0.0024390 k( 410) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0024390 Dense grid: 38347 G-vectors FFT dimensions: ( 54, 54, 45) Smooth grid: 29925 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 164, 34) NL pseudopotentials 0.16 Mb ( 82, 128) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 802) G-vector shells 0.00 Mb ( 416) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 164, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.13 Mb ( 128, 2, 34) The potential is recalculated from file : ./LaNi.save/charge-density.dat Starting wfc are 72 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.3 secs Computing kpt #: 2 total cpu time spent up to now is 44.3 secs Computing kpt #: 3 total cpu time spent up to now is 46.3 secs Computing kpt #: 4 total cpu time spent up to now is 48.3 secs Computing kpt #: 5 total cpu time spent up to now is 49.9 secs Computing kpt #: 6 total cpu time spent up to now is 51.4 secs Computing kpt #: 7 total cpu time spent up to now is 52.9 secs Computing kpt #: 8 total cpu time spent up to now is 55.1 secs Computing kpt #: 9 total cpu time spent up to now is 56.6 secs Computing kpt #: 10 total cpu time spent up to now is 58.2 secs Computing kpt #: 11 total cpu time spent up to now is 60.5 secs Computing kpt #: 12 total cpu time spent up to now is 62.3 secs Computing kpt #: 13 total cpu time spent up to now is 64.0 secs Computing kpt #: 14 total cpu time spent up to now is 65.4 secs Computing kpt #: 15 total cpu time spent up to now is 66.7 secs Computing kpt #: 16 total cpu time spent up to now is 68.1 secs Computing kpt #: 17 total cpu time spent up to now is 69.6 secs Computing kpt #: 18 total cpu time spent up to now is 71.0 secs Computing kpt #: 19 total cpu time spent up to now is 72.5 secs Computing kpt #: 20 total cpu time spent up to now is 74.0 secs Computing kpt #: 21 total cpu time spent up to now is 75.9 secs Computing kpt #: 22 total cpu time spent up to now is 78.0 secs Computing kpt #: 23 total cpu time spent up to now is 80.0 secs Computing kpt #: 24 total cpu time spent up to now is 81.8 secs Computing kpt #: 25 total cpu time spent up to now is 83.6 secs Computing kpt #: 26 total cpu time spent up to now is 85.2 secs Computing kpt #: 27 total cpu time spent up to now is 86.7 secs Computing kpt #: 28 total cpu time spent up to now is 88.3 secs Computing kpt #: 29 total cpu time spent up to now is 89.8 secs Computing kpt #: 30 total cpu time spent up to now is 91.3 secs Computing kpt #: 31 total cpu time spent up to now is 92.8 secs Computing kpt #: 32 total cpu time spent up to now is 94.4 secs Computing kpt #: 33 total cpu time spent up to now is 96.0 secs Computing kpt #: 34 total cpu time spent up to now is 97.8 secs Computing kpt #: 35 total cpu time spent up to now is 99.6 secs Computing kpt #: 36 total cpu time spent up to now is 101.3 secs Computing kpt #: 37 total cpu time spent up to now is 102.8 secs Computing kpt #: 38 total cpu time spent up to now is 104.4 secs Computing kpt #: 39 total cpu time spent up to now is 106.0 secs Computing kpt #: 40 total cpu time spent up to now is 107.5 secs Computing kpt #: 41 total cpu time spent up to now is 108.9 secs Computing kpt #: 42 total cpu time spent up to now is 110.4 secs Computing kpt #: 43 total cpu time spent up to now is 111.7 secs Computing kpt #: 44 total cpu time spent up to now is 113.1 secs Computing kpt #: 45 total cpu time spent up to now is 114.7 secs Computing kpt #: 46 total cpu time spent up to now is 116.3 secs Computing kpt #: 47 total cpu time spent up to now is 118.0 secs Computing kpt #: 48 total cpu time spent up to now is 119.7 secs Computing kpt #: 49 total cpu time spent up to now is 121.9 secs Computing kpt #: 50 total cpu time spent up to now is 123.4 secs Computing kpt #: 51 total cpu time spent up to now is 124.7 secs Computing kpt #: 52 total cpu time spent up to now is 126.4 secs Computing kpt #: 53 total cpu time spent up to now is 127.7 secs Computing kpt #: 54 total cpu time spent up to now is 129.0 secs Computing kpt #: 55 total cpu time spent up to now is 130.3 secs Computing kpt #: 56 total cpu time spent up to now is 131.8 secs Computing kpt #: 57 total cpu time spent up to now is 133.1 secs Computing kpt #: 58 total cpu time spent up to now is 134.3 secs Computing kpt #: 59 total cpu time spent up to now is 135.7 secs Computing kpt #: 60 total cpu time spent up to now is 137.0 secs Computing kpt #: 61 total cpu time spent up to now is 138.5 secs Computing kpt #: 62 total cpu time spent up to now is 139.7 secs Computing kpt #: 63 total cpu time spent up to now is 141.0 secs Computing kpt #: 64 total cpu time spent up to now is 142.3 secs Computing kpt #: 65 total cpu time spent up to now is 143.7 secs Computing kpt #: 66 total cpu time spent up to now is 145.0 secs Computing kpt #: 67 total cpu time spent up to now is 146.4 secs Computing kpt #: 68 total cpu time spent up to now is 147.7 secs Computing kpt #: 69 total cpu time spent up to now is 149.1 secs Computing kpt #: 70 total cpu time spent up to now is 150.4 secs Computing kpt #: 71 total cpu time spent up to now is 151.8 secs Computing kpt #: 72 total cpu time spent up to now is 153.0 secs Computing kpt #: 73 total cpu time spent up to now is 154.3 secs Computing kpt #: 74 total cpu time spent up to now is 155.5 secs Computing kpt #: 75 total cpu time spent up to now is 156.9 secs Computing kpt #: 76 total cpu time spent up to now is 158.4 secs Computing kpt #: 77 total cpu time spent up to now is 159.9 secs Computing kpt #: 78 total cpu time spent up to now is 161.4 secs Computing kpt #: 79 total cpu time spent up to now is 162.8 secs Computing kpt #: 80 total cpu time spent up to now is 164.1 secs Computing kpt #: 81 total cpu time spent up to now is 165.5 secs Computing kpt #: 82 total cpu time spent up to now is 167.0 secs Computing kpt #: 83 total cpu time spent up to now is 168.4 secs Computing kpt #: 84 total cpu time spent up to now is 169.9 secs Computing kpt #: 85 total cpu time spent up to now is 171.3 secs Computing kpt #: 86 total cpu time spent up to now is 172.7 secs Computing kpt #: 87 total cpu time spent up to now is 174.0 secs Computing kpt #: 88 total cpu time spent up to now is 175.3 secs Computing kpt #: 89 total cpu time spent up to now is 176.6 secs Computing kpt #: 90 total cpu time spent up to now is 178.2 secs Computing kpt #: 91 total cpu time spent up to now is 179.7 secs Computing kpt #: 92 total cpu time spent up to now is 180.9 secs Computing kpt #: 93 total cpu time spent up to now is 182.2 secs Computing kpt #: 94 total cpu time spent up to now is 183.6 secs Computing kpt #: 95 total cpu time spent up to now is 185.0 secs Computing kpt #: 96 total cpu time spent up to now is 186.3 secs Computing kpt #: 97 total cpu time spent up to now is 188.0 secs Computing kpt #: 98 total cpu time spent up to now is 189.4 secs Computing kpt #: 99 total cpu time spent up to now is 191.0 secs Computing kpt #: 100 total cpu time spent up to now is 192.7 secs Computing kpt #: 101 total cpu time spent up to now is 194.0 secs Computing kpt #: 102 total cpu time spent up to now is 195.3 secs Computing kpt #: 103 total cpu time spent up to now is 197.2 secs Computing kpt #: 104 total cpu time spent up to now is 199.2 secs Computing kpt #: 105 total cpu time spent up to now is 200.7 secs Computing kpt #: 106 total cpu time spent up to now is 202.3 secs Computing kpt #: 107 total cpu time spent up to now is 203.7 secs Computing kpt #: 108 total cpu time spent up to now is 205.2 secs Computing kpt #: 109 total cpu time spent up to now is 206.6 secs Computing kpt #: 110 total cpu time spent up to now is 208.1 secs Computing kpt #: 111 total cpu time spent up to now is 209.6 secs Computing kpt #: 112 total cpu time spent up to now is 210.9 secs Computing kpt #: 113 total cpu time spent up to now is 212.3 secs Computing kpt #: 114 total cpu time spent up to now is 213.6 secs Computing kpt #: 115 total cpu time spent up to now is 215.5 secs Computing kpt #: 116 total cpu time spent up to now is 216.8 secs Computing kpt #: 117 total cpu time spent up to now is 218.4 secs Computing kpt #: 118 total cpu time spent up to now is 219.8 secs Computing kpt #: 119 total cpu time spent up to now is 221.2 secs Computing kpt #: 120 total cpu time spent up to now is 222.6 secs Computing kpt #: 121 total cpu time spent up to now is 224.0 secs Computing kpt #: 122 total cpu time spent up to now is 226.1 secs Computing kpt #: 123 total cpu time spent up to now is 227.5 secs Computing kpt #: 124 total cpu time spent up to now is 228.9 secs Computing kpt #: 125 total cpu time spent up to now is 230.3 secs Computing kpt #: 126 total cpu time spent up to now is 231.6 secs Computing kpt #: 127 total cpu time spent up to now is 233.0 secs Computing kpt #: 128 total cpu time spent up to now is 234.4 secs Computing kpt #: 129 total cpu time spent up to now is 235.8 secs Computing kpt #: 130 total cpu time spent up to now is 237.3 secs Computing kpt #: 131 total cpu time spent up to now is 238.8 secs Computing kpt #: 132 total cpu time spent up to now is 240.1 secs Computing kpt #: 133 total cpu time spent up to now is 241.5 secs Computing kpt #: 134 total cpu time spent up to now is 242.9 secs Computing kpt #: 135 total cpu time spent up to now is 244.7 secs Computing kpt #: 136 total cpu time spent up to now is 246.2 secs Computing kpt #: 137 total cpu time spent up to now is 247.6 secs Computing kpt #: 138 total cpu time spent up to now is 249.2 secs Computing kpt #: 139 total cpu time spent up to now is 250.7 secs Computing kpt #: 140 total cpu time spent up to now is 252.4 secs Computing kpt #: 141 total cpu time spent up to now is 253.8 secs Computing kpt #: 142 total cpu time spent up to now is 255.4 secs Computing kpt #: 143 total cpu time spent up to now is 256.9 secs Computing kpt #: 144 total cpu time spent up to now is 258.8 secs Computing kpt #: 145 total cpu time spent up to now is 260.5 secs Computing kpt #: 146 total cpu time spent up to now is 262.1 secs Computing kpt #: 147 total cpu time spent up to now is 263.9 secs Computing kpt #: 148 total cpu time spent up to now is 265.7 secs Computing kpt #: 149 total cpu time spent up to now is 267.5 secs Computing kpt #: 150 total cpu time spent up to now is 269.3 secs Computing kpt #: 151 total cpu time spent up to now is 270.9 secs Computing kpt #: 152 total cpu time spent up to now is 272.7 secs Computing kpt #: 153 total cpu time spent up to now is 274.8 secs Computing kpt #: 154 total cpu time spent up to now is 276.6 secs Computing kpt #: 155 total cpu time spent up to now is 278.4 secs Computing kpt #: 156 total cpu time spent up to now is 280.2 secs Computing kpt #: 157 total cpu time spent up to now is 282.1 secs Computing kpt #: 158 total cpu time spent up to now is 283.8 secs Computing kpt #: 159 total cpu time spent up to now is 285.8 secs Computing kpt #: 160 total cpu time spent up to now is 287.4 secs Computing kpt #: 161 total cpu time spent up to now is 289.6 secs Computing kpt #: 162 total cpu time spent up to now is 292.7 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 295.3 secs Computing kpt #: 164 total cpu time spent up to now is 297.7 secs Computing kpt #: 165 total cpu time spent up to now is 299.0 secs Computing kpt #: 166 total cpu time spent up to now is 300.3 secs Computing kpt #: 167 total cpu time spent up to now is 302.2 secs Computing kpt #: 168 total cpu time spent up to now is 303.9 secs Computing kpt #: 169 total cpu time spent up to now is 305.9 secs Computing kpt #: 170 total cpu time spent up to now is 307.6 secs Computing kpt #: 171 total cpu time spent up to now is 309.3 secs Computing kpt #: 172 total cpu time spent up to now is 310.7 secs Computing kpt #: 173 total cpu time spent up to now is 312.2 secs Computing kpt #: 174 total cpu time spent up to now is 313.9 secs Computing kpt #: 175 total cpu time spent up to now is 315.7 secs Computing kpt #: 176 total cpu time spent up to now is 317.6 secs Computing kpt #: 177 total cpu time spent up to now is 319.4 secs Computing kpt #: 178 total cpu time spent up to now is 321.2 secs Computing kpt #: 179 total cpu time spent up to now is 322.9 secs Computing kpt #: 180 total cpu time spent up to now is 325.2 secs Computing kpt #: 181 total cpu time spent up to now is 326.8 secs Computing kpt #: 182 total cpu time spent up to now is 328.6 secs Computing kpt #: 183 total cpu time spent up to now is 330.5 secs Computing kpt #: 184 total cpu time spent up to now is 332.0 secs Computing kpt #: 185 total cpu time spent up to now is 333.4 secs Computing kpt #: 186 total cpu time spent up to now is 335.1 secs Computing kpt #: 187 total cpu time spent up to now is 336.6 secs Computing kpt #: 188 total cpu time spent up to now is 338.0 secs Computing kpt #: 189 total cpu time spent up to now is 339.3 secs Computing kpt #: 190 total cpu time spent up to now is 341.4 secs Computing kpt #: 191 total cpu time spent up to now is 342.8 secs Computing kpt #: 192 total cpu time spent up to now is 344.3 secs Computing kpt #: 193 total cpu time spent up to now is 345.6 secs Computing kpt #: 194 total cpu time spent up to now is 347.0 secs Computing kpt #: 195 total cpu time spent up to now is 348.4 secs Computing kpt #: 196 total cpu time spent up to now is 349.8 secs Computing kpt #: 197 total cpu time spent up to now is 351.2 secs Computing kpt #: 198 total cpu time spent up to now is 352.8 secs Computing kpt #: 199 total cpu time spent up to now is 354.3 secs Computing kpt #: 200 total cpu time spent up to now is 355.7 secs Computing kpt #: 201 total cpu time spent up to now is 357.1 secs Computing kpt #: 202 total cpu time spent up to now is 358.7 secs Computing kpt #: 203 total cpu time spent up to now is 360.2 secs Computing kpt #: 204 total cpu time spent up to now is 361.7 secs Computing kpt #: 205 total cpu time spent up to now is 363.6 secs Computing kpt #: 206 total cpu time spent up to now is 365.0 secs Computing kpt #: 207 total cpu time spent up to now is 366.5 secs Computing kpt #: 208 total cpu time spent up to now is 368.0 secs Computing kpt #: 209 total cpu time spent up to now is 369.6 secs Computing kpt #: 210 total cpu time spent up to now is 371.0 secs Computing kpt #: 211 total cpu time spent up to now is 372.4 secs Computing kpt #: 212 total cpu time spent up to now is 373.8 secs Computing kpt #: 213 total cpu time spent up to now is 375.2 secs Computing kpt #: 214 total cpu time spent up to now is 376.5 secs Computing kpt #: 215 total cpu time spent up to now is 377.9 secs Computing kpt #: 216 total cpu time spent up to now is 379.2 secs Computing kpt #: 217 total cpu time spent up to now is 380.7 secs Computing kpt #: 218 total cpu time spent up to now is 382.0 secs Computing kpt #: 219 total cpu time spent up to now is 383.3 secs Computing kpt #: 220 total cpu time spent up to now is 384.6 secs Computing kpt #: 221 total cpu time spent up to now is 386.1 secs Computing kpt #: 222 total cpu time spent up to now is 387.5 secs Computing kpt #: 223 total cpu time spent up to now is 389.2 secs Computing kpt #: 224 total cpu time spent up to now is 390.8 secs Computing kpt #: 225 total cpu time spent up to now is 392.3 secs Computing kpt #: 226 total cpu time spent up to now is 393.9 secs Computing kpt #: 227 total cpu time spent up to now is 395.5 secs Computing kpt #: 228 total cpu time spent up to now is 397.0 secs Computing kpt #: 229 total cpu time spent up to now is 398.8 secs Computing kpt #: 230 total cpu time spent up to now is 400.7 secs Computing kpt #: 231 total cpu time spent up to now is 402.4 secs Computing kpt #: 232 total cpu time spent up to now is 404.1 secs Computing kpt #: 233 total cpu time spent up to now is 405.8 secs Computing kpt #: 234 total cpu time spent up to now is 407.7 secs Computing kpt #: 235 total cpu time spent up to now is 409.4 secs Computing kpt #: 236 total cpu time spent up to now is 411.5 secs Computing kpt #: 237 total cpu time spent up to now is 413.2 secs Computing kpt #: 238 total cpu time spent up to now is 414.9 secs Computing kpt #: 239 total cpu time spent up to now is 416.7 secs Computing kpt #: 240 total cpu time spent up to now is 418.6 secs Computing kpt #: 241 total cpu time spent up to now is 420.5 secs Computing kpt #: 242 total cpu time spent up to now is 422.4 secs Computing kpt #: 243 total cpu time spent up to now is 424.1 secs Computing kpt #: 244 total cpu time spent up to now is 425.6 secs Computing kpt #: 245 total cpu time spent up to now is 427.5 secs Computing kpt #: 246 total cpu time spent up to now is 429.2 secs Computing kpt #: 247 total cpu time spent up to now is 431.0 secs Computing kpt #: 248 total cpu time spent up to now is 432.9 secs Computing kpt #: 249 total cpu time spent up to now is 435.2 secs Computing kpt #: 250 total cpu time spent up to now is 437.7 secs Computing kpt #: 251 total cpu time spent up to now is 440.0 secs Computing kpt #: 252 total cpu time spent up to now is 441.8 secs Computing kpt #: 253 total cpu time spent up to now is 443.6 secs Computing kpt #: 254 total cpu time spent up to now is 445.1 secs Computing kpt #: 255 total cpu time spent up to now is 446.6 secs Computing kpt #: 256 total cpu time spent up to now is 447.9 secs Computing kpt #: 257 total cpu time spent up to now is 449.4 secs Computing kpt #: 258 total cpu time spent up to now is 450.8 secs Computing kpt #: 259 total cpu time spent up to now is 452.2 secs Computing kpt #: 260 total cpu time spent up to now is 453.7 secs Computing kpt #: 261 total cpu time spent up to now is 455.0 secs Computing kpt #: 262 total cpu time spent up to now is 456.3 secs Computing kpt #: 263 total cpu time spent up to now is 457.6 secs Computing kpt #: 264 total cpu time spent up to now is 458.9 secs Computing kpt #: 265 total cpu time spent up to now is 460.3 secs Computing kpt #: 266 total cpu time spent up to now is 461.7 secs Computing kpt #: 267 total cpu time spent up to now is 463.2 secs Computing kpt #: 268 total cpu time spent up to now is 464.5 secs Computing kpt #: 269 total cpu time spent up to now is 465.8 secs Computing kpt #: 270 total cpu time spent up to now is 467.0 secs Computing kpt #: 271 total cpu time spent up to now is 468.4 secs Computing kpt #: 272 total cpu time spent up to now is 469.7 secs Computing kpt #: 273 total cpu time spent up to now is 471.1 secs Computing kpt #: 274 total cpu time spent up to now is 472.6 secs Computing kpt #: 275 total cpu time spent up to now is 473.9 secs Computing kpt #: 276 total cpu time spent up to now is 475.3 secs Computing kpt #: 277 total cpu time spent up to now is 476.6 secs Computing kpt #: 278 total cpu time spent up to now is 477.9 secs Computing kpt #: 279 total cpu time spent up to now is 479.3 secs Computing kpt #: 280 total cpu time spent up to now is 480.9 secs Computing kpt #: 281 total cpu time spent up to now is 482.2 secs Computing kpt #: 282 total cpu time spent up to now is 483.5 secs Computing kpt #: 283 total cpu time spent up to now is 484.8 secs Computing kpt #: 284 total cpu time spent up to now is 486.3 secs Computing kpt #: 285 total cpu time spent up to now is 487.7 secs Computing kpt #: 286 total cpu time spent up to now is 489.1 secs Computing kpt #: 287 total cpu time spent up to now is 490.5 secs Computing kpt #: 288 total cpu time spent up to now is 492.2 secs Computing kpt #: 289 total cpu time spent up to now is 493.5 secs Computing kpt #: 290 total cpu time spent up to now is 494.8 secs Computing kpt #: 291 total cpu time spent up to now is 496.0 secs Computing kpt #: 292 total cpu time spent up to now is 497.3 secs Computing kpt #: 293 total cpu time spent up to now is 498.7 secs Computing kpt #: 294 total cpu time spent up to now is 500.1 secs Computing kpt #: 295 total cpu time spent up to now is 501.5 secs Computing kpt #: 296 total cpu time spent up to now is 503.0 secs Computing kpt #: 297 total cpu time spent up to now is 504.4 secs Computing kpt #: 298 total cpu time spent up to now is 505.8 secs Computing kpt #: 299 total cpu time spent up to now is 507.1 secs Computing kpt #: 300 total cpu time spent up to now is 508.4 secs Computing kpt #: 301 total cpu time spent up to now is 509.9 secs Computing kpt #: 302 total cpu time spent up to now is 511.3 secs Computing kpt #: 303 total cpu time spent up to now is 513.2 secs Computing kpt #: 304 total cpu time spent up to now is 514.6 secs Computing kpt #: 305 total cpu time spent up to now is 516.0 secs Computing kpt #: 306 total cpu time spent up to now is 517.3 secs Computing kpt #: 307 total cpu time spent up to now is 518.6 secs Computing kpt #: 308 total cpu time spent up to now is 520.1 secs Computing kpt #: 309 total cpu time spent up to now is 521.5 secs Computing kpt #: 310 total cpu time spent up to now is 523.0 secs Computing kpt #: 311 total cpu time spent up to now is 525.8 secs Computing kpt #: 312 total cpu time spent up to now is 527.5 secs Computing kpt #: 313 total cpu time spent up to now is 529.1 secs Computing kpt #: 314 total cpu time spent up to now is 530.6 secs Computing kpt #: 315 total cpu time spent up to now is 532.3 secs Computing kpt #: 316 total cpu time spent up to now is 534.1 secs Computing kpt #: 317 total cpu time spent up to now is 535.7 secs Computing kpt #: 318 total cpu time spent up to now is 537.7 secs Computing kpt #: 319 total cpu time spent up to now is 539.6 secs Computing kpt #: 320 total cpu time spent up to now is 541.4 secs Computing kpt #: 321 total cpu time spent up to now is 543.3 secs Computing kpt #: 322 total cpu time spent up to now is 545.2 secs Computing kpt #: 323 total cpu time spent up to now is 547.1 secs Computing kpt #: 324 total cpu time spent up to now is 549.1 secs Computing kpt #: 325 total cpu time spent up to now is 551.1 secs Computing kpt #: 326 total cpu time spent up to now is 553.6 secs Computing kpt #: 327 total cpu time spent up to now is 555.9 secs Computing kpt #: 328 total cpu time spent up to now is 558.0 secs Computing kpt #: 329 total cpu time spent up to now is 560.2 secs Computing kpt #: 330 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 562.6 secs Computing kpt #: 331 total cpu time spent up to now is 564.9 secs Computing kpt #: 332 total cpu time spent up to now is 567.2 secs Computing kpt #: 333 total cpu time spent up to now is 570.3 secs Computing kpt #: 334 total cpu time spent up to now is 572.6 secs Computing kpt #: 335 total cpu time spent up to now is 574.7 secs Computing kpt #: 336 total cpu time spent up to now is 577.1 secs Computing kpt #: 337 total cpu time spent up to now is 578.9 secs Computing kpt #: 338 total cpu time spent up to now is 581.6 secs Computing kpt #: 339 total cpu time spent up to now is 583.9 secs Computing kpt #: 340 total cpu time spent up to now is 586.0 secs Computing kpt #: 341 total cpu time spent up to now is 588.7 secs Computing kpt #: 342 total cpu time spent up to now is 590.1 secs Computing kpt #: 343 total cpu time spent up to now is 591.5 secs Computing kpt #: 344 total cpu time spent up to now is 593.3 secs Computing kpt #: 345 total cpu time spent up to now is 595.1 secs Computing kpt #: 346 total cpu time spent up to now is 596.9 secs Computing kpt #: 347 total cpu time spent up to now is 598.8 secs Computing kpt #: 348 total cpu time spent up to now is 600.6 secs Computing kpt #: 349 total cpu time spent up to now is 602.5 secs Computing kpt #: 350 total cpu time spent up to now is 604.2 secs Computing kpt #: 351 total cpu time spent up to now is 606.0 secs Computing kpt #: 352 total cpu time spent up to now is 607.8 secs Computing kpt #: 353 total cpu time spent up to now is 609.7 secs Computing kpt #: 354 total cpu time spent up to now is 611.5 secs Computing kpt #: 355 total cpu time spent up to now is 613.2 secs Computing kpt #: 356 total cpu time spent up to now is 615.0 secs Computing kpt #: 357 total cpu time spent up to now is 617.0 secs Computing kpt #: 358 total cpu time spent up to now is 619.0 secs Computing kpt #: 359 total cpu time spent up to now is 620.8 secs Computing kpt #: 360 total cpu time spent up to now is 622.6 secs Computing kpt #: 361 total cpu time spent up to now is 624.3 secs Computing kpt #: 362 total cpu time spent up to now is 625.9 secs Computing kpt #: 363 total cpu time spent up to now is 628.2 secs Computing kpt #: 364 total cpu time spent up to now is 629.8 secs Computing kpt #: 365 total cpu time spent up to now is 631.2 secs Computing kpt #: 366 total cpu time spent up to now is 632.7 secs Computing kpt #: 367 total cpu time spent up to now is 634.1 secs Computing kpt #: 368 total cpu time spent up to now is 635.6 secs Computing kpt #: 369 total cpu time spent up to now is 637.1 secs Computing kpt #: 370 total cpu time spent up to now is 638.6 secs Computing kpt #: 371 total cpu time spent up to now is 640.3 secs Computing kpt #: 372 total cpu time spent up to now is 642.1 secs Computing kpt #: 373 total cpu time spent up to now is 643.8 secs Computing kpt #: 374 total cpu time spent up to now is 645.5 secs Computing kpt #: 375 total cpu time spent up to now is 647.2 secs Computing kpt #: 376 total cpu time spent up to now is 648.9 secs Computing kpt #: 377 total cpu time spent up to now is 650.7 secs Computing kpt #: 378 total cpu time spent up to now is 652.4 secs Computing kpt #: 379 total cpu time spent up to now is 654.1 secs Computing kpt #: 380 total cpu time spent up to now is 655.4 secs Computing kpt #: 381 total cpu time spent up to now is 657.1 secs Computing kpt #: 382 total cpu time spent up to now is 658.4 secs Computing kpt #: 383 total cpu time spent up to now is 659.8 secs Computing kpt #: 384 total cpu time spent up to now is 661.2 secs Computing kpt #: 385 total cpu time spent up to now is 662.6 secs Computing kpt #: 386 total cpu time spent up to now is 664.3 secs Computing kpt #: 387 total cpu time spent up to now is 665.8 secs Computing kpt #: 388 total cpu time spent up to now is 667.4 secs Computing kpt #: 389 total cpu time spent up to now is 669.1 secs Computing kpt #: 390 total cpu time spent up to now is 670.7 secs Computing kpt #: 391 total cpu time spent up to now is 672.3 secs Computing kpt #: 392 total cpu time spent up to now is 674.1 secs Computing kpt #: 393 total cpu time spent up to now is 676.0 secs Computing kpt #: 394 total cpu time spent up to now is 678.1 secs Computing kpt #: 395 total cpu time spent up to now is 679.8 secs Computing kpt #: 396 total cpu time spent up to now is 681.7 secs Computing kpt #: 397 total cpu time spent up to now is 683.4 secs Computing kpt #: 398 total cpu time spent up to now is 685.0 secs Computing kpt #: 399 total cpu time spent up to now is 686.6 secs Computing kpt #: 400 total cpu time spent up to now is 688.1 secs Computing kpt #: 401 total cpu time spent up to now is 689.6 secs Computing kpt #: 402 total cpu time spent up to now is 691.1 secs Computing kpt #: 403 total cpu time spent up to now is 692.7 secs Computing kpt #: 404 total cpu time spent up to now is 694.3 secs Computing kpt #: 405 total cpu time spent up to now is 695.8 secs Computing kpt #: 406 total cpu time spent up to now is 697.2 secs Computing kpt #: 407 total cpu time spent up to now is 698.6 secs Computing kpt #: 408 total cpu time spent up to now is 700.0 secs Computing kpt #: 409 total cpu time spent up to now is 701.5 secs Computing kpt #: 410 total cpu time spent up to now is 703.0 secs ethr = 3.85E-11, avg # of iterations = 47.9 total cpu time spent up to now is 703.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3757 PWs) bands (ev): 1.9878 1.9878 3.8335 3.8335 4.7626 4.7626 4.8675 4.8675 4.9027 4.9027 5.2472 5.2472 5.6196 5.6196 5.6773 5.6773 5.9541 5.9541 6.0845 6.0845 6.1018 6.1018 6.3190 6.3190 8.2749 8.2749 8.4160 8.4160 8.7337 8.7337 9.1398 9.1398 9.5828 9.5828 k = 0.0061 0.0170-0.0000 ( 3761 PWs) bands (ev): 1.9901 1.9901 3.8351 3.8351 4.7645 4.7645 4.8681 4.8681 4.9030 4.9030 5.2479 5.2479 5.6197 5.6197 5.6770 5.6770 5.9544 5.9544 6.0838 6.0838 6.1021 6.1021 6.3189 6.3189 8.2735 8.2735 8.4163 8.4163 8.7145 8.7145 9.1337 9.1337 9.6095 9.6095 k = 0.0123 0.0340-0.0000 ( 3767 PWs) bands (ev): 1.9971 1.9971 3.8398 3.8398 4.7703 4.7703 4.8698 4.8698 4.9040 4.9040 5.2500 5.2500 5.6202 5.6202 5.6760 5.6760 5.9553 5.9553 6.0819 6.0819 6.1030 6.1030 6.3185 6.3185 8.2694 8.2694 8.4173 8.4173 8.6600 8.6600 9.1224 9.1224 9.6791 9.6791 k = 0.0184 0.0510-0.0000 ( 3773 PWs) bands (ev): 2.0086 2.0086 3.8477 3.8477 4.7798 4.7798 4.8724 4.8724 4.9058 4.9058 5.2533 5.2533 5.6210 5.6210 5.6745 5.6745 5.9569 5.9569 6.0790 6.0790 6.1044 6.1044 6.3178 6.3178 8.2625 8.2625 8.4182 8.4182 8.5788 8.5788 9.1150 9.1150 9.7695 9.7695 k = 0.0246 0.0680-0.0000 ( 3761 PWs) bands (ev): 2.0248 2.0248 3.8587 3.8587 4.7929 4.7929 4.8759 4.8759 4.9087 4.9087 5.2580 5.2580 5.6222 5.6222 5.6725 5.6725 5.9589 5.9589 6.0755 6.0755 6.1059 6.1059 6.3169 6.3169 8.2529 8.2529 8.4133 8.4133 8.4860 8.4860 9.1143 9.1143 9.8217 9.8217 k = 0.0307 0.0850-0.0000 ( 3761 PWs) bands (ev): 2.0455 2.0455 3.8729 3.8729 4.8095 4.8095 4.8799 4.8799 4.9128 4.9128 5.2639 5.2639 5.6235 5.6235 5.6700 5.6700 5.9615 5.9615 6.0714 6.0714 6.1075 6.1075 6.3157 6.3157 8.2404 8.2404 8.3494 8.3494 8.4423 8.4423 9.1197 9.1197 9.8299 9.8299 k = 0.0369 0.1020-0.0000 ( 3761 PWs) bands (ev): 2.0706 2.0706 3.8902 3.8902 4.8294 4.8294 4.8841 4.8841 4.9183 4.9183 5.2709 5.2709 5.6251 5.6251 5.6672 5.6672 5.9644 5.9644 6.0667 6.0667 6.1092 6.1092 6.3142 6.3142 8.2235 8.2235 8.2382 8.2382 8.4425 8.4425 9.1298 9.1298 9.8343 9.8343 k = 0.0430 0.1190-0.0000 ( 3757 PWs) bands (ev): 2.1002 2.1002 3.9106 3.9106 4.8520 4.8520 4.8887 4.8887 4.9256 4.9256 5.2790 5.2790 5.6267 5.6267 5.6644 5.6644 5.9676 5.9676 6.0616 6.0616 6.1109 6.1109 6.3125 6.3125 8.1151 8.1151 8.2082 8.2082 8.4481 8.4481 9.1440 9.1440 9.8389 9.8389 k = 0.0492 0.1360-0.0000 ( 3755 PWs) bands (ev): 2.1341 2.1341 3.9340 3.9340 4.8760 4.8760 4.8948 4.8948 4.9344 4.9344 5.2881 5.2881 5.6281 5.6281 5.6618 5.6618 5.9710 5.9710 6.0562 6.0562 6.1128 6.1128 6.3104 6.3104 7.9923 7.9923 8.1876 8.1876 8.4556 8.4556 9.1614 9.1614 9.8438 9.8438 k = 0.0553 0.1530-0.0000 ( 3763 PWs) bands (ev): 2.1723 2.1723 3.9605 3.9605 4.8919 4.8919 4.9116 4.9116 4.9445 4.9445 5.2981 5.2981 5.6291 5.6291 5.6597 5.6597 5.9744 5.9744 6.0505 6.0505 6.1148 6.1148 6.3080 6.3080 7.8691 7.8691 8.1644 8.1644 8.4646 8.4646 9.1817 9.1817 9.8463 9.8463 k = 0.0614 0.1700-0.0000 ( 3761 PWs) bands (ev): 2.2146 2.2146 3.9900 3.9900 4.8982 4.8982 4.9403 4.9403 4.9559 4.9559 5.3090 5.3090 5.6291 5.6291 5.6589 5.6589 5.9776 5.9776 6.0449 6.0449 6.1170 6.1170 6.3053 6.3053 7.7464 7.7464 8.1388 8.1388 8.4748 8.4748 9.2043 9.2043 9.8178 9.8178 k = 0.0676 0.1870-0.0000 ( 3763 PWs) bands (ev): 2.2609 2.2609 4.0225 4.0225 4.9034 4.9034 4.9681 4.9681 4.9724 4.9724 5.3205 5.3205 5.6279 5.6279 5.6595 5.6595 5.9803 5.9803 6.0394 6.0394 6.1194 6.1194 6.3023 6.3023 7.6252 7.6252 8.1108 8.1108 8.4862 8.4862 9.2285 9.2285 9.7044 9.7044 k = 0.0737 0.2040-0.0000 ( 3765 PWs) bands (ev): 2.3112 2.3112 4.0578 4.0578 4.9089 4.9089 4.9808 4.9808 5.0059 5.0059 5.3327 5.3327 5.6256 5.6256 5.6617 5.6617 5.9821 5.9821 6.0347 6.0347 6.1222 6.1222 6.2989 6.2989 7.5059 7.5059 8.0805 8.0805 8.4989 8.4989 9.2524 9.2524 9.5698 9.5698 k = 0.0799 0.2210-0.0000 ( 3761 PWs) bands (ev): 2.3652 2.3652 4.0961 4.0961 4.9148 4.9148 4.9939 4.9939 5.0404 5.0404 5.3454 5.3454 5.6224 5.6224 5.6651 5.6651 5.9825 5.9825 6.0313 6.0313 6.1253 6.1253 6.2953 6.2953 7.3892 7.3892 8.0482 8.0482 8.5126 8.5126 9.2687 9.2687 9.4429 9.4429 k = 0.0860 0.2380-0.0000 ( 3761 PWs) bands (ev): 2.4229 2.4229 4.1372 4.1372 4.9214 4.9214 5.0070 5.0070 5.0752 5.0752 5.3586 5.3586 5.6189 5.6189 5.6695 5.6695 5.9811 5.9811 6.0296 6.0296 6.1288 6.1288 6.2912 6.2912 7.2753 7.2753 8.0140 8.0140 8.5273 8.5273 9.2331 9.2331 9.3709 9.3709 k = 0.0922 0.2550-0.0000 ( 3759 PWs) bands (ev): 2.4841 2.4841 4.1811 4.1811 4.9288 4.9288 5.0198 5.0198 5.1097 5.1097 5.3721 5.3721 5.6152 5.6152 5.6746 5.6746 5.9777 5.9777 6.0298 6.0298 6.1327 6.1327 6.2868 6.2868 7.1648 7.1648 7.9781 7.9781 8.5428 8.5428 9.1216 9.1216 9.3785 9.3785 k = 0.0983 0.2720-0.0000 ( 3763 PWs) bands (ev): 2.5485 2.5485 4.2277 4.2277 4.9369 4.9369 5.0321 5.0321 5.1432 5.1432 5.3857 5.3857 5.6115 5.6115 5.6803 5.6803 5.9730 5.9730 6.0315 6.0315 6.1370 6.1370 6.2820 6.2820 7.0582 7.0582 7.9408 7.9408 8.5584 8.5584 8.9949 8.9949 9.4056 9.4056 k = 0.1045 0.2890-0.0000 ( 3759 PWs) bands (ev): 2.6161 2.6161 4.2770 4.2770 4.9460 4.9460 5.0435 5.0435 5.1752 5.1752 5.3996 5.3996 5.6080 5.6080 5.6866 5.6866 5.9673 5.9673 6.0344 6.0344 6.1419 6.1419 6.2768 6.2768 6.9558 6.9558 7.9023 7.9023 8.5723 8.5723 8.8702 8.8702 9.4365 9.4365 k = 0.1106 0.3060-0.0000 ( 3761 PWs) bands (ev): 2.6867 2.6867 4.3288 4.3288 4.9559 4.9559 5.0539 5.0539 5.2049 5.2049 5.4135 5.4135 5.6048 5.6048 5.6932 5.6932 5.9613 5.9613 6.0379 6.0379 6.1472 6.1472 6.2712 6.2712 6.8581 6.8581 7.8628 7.8628 8.5768 8.5768 8.7578 8.7578 9.4677 9.4677 k = 0.1167 0.3230-0.0000 ( 3761 PWs) bands (ev): 2.7600 2.7600 4.3831 4.3831 4.9667 4.9667 5.0628 5.0628 5.2319 5.2319 5.4273 5.4273 5.6019 5.6019 5.7003 5.7003 5.9554 5.9554 6.0417 6.0417 6.1530 6.1530 6.2652 6.2652 6.7658 6.7658 7.8225 7.8225 8.5403 8.5403 8.6903 8.6903 9.4974 9.4974 k = 0.1229 0.3400-0.0000 ( 3749 PWs) bands (ev): 2.8358 2.8358 4.4398 4.4398 4.9786 4.9786 5.0701 5.0701 5.2555 5.2555 5.4410 5.4410 5.5994 5.5994 5.7076 5.7076 5.9498 5.9498 6.0456 6.0456 6.1594 6.1594 6.2586 6.2586 6.6794 6.6794 7.7816 7.7816 8.4460 8.4460 8.6850 8.6850 9.5236 9.5236 k = 0.1290 0.3570-0.0000 ( 3751 PWs) bands (ev): 2.9139 2.9139 4.4987 4.4987 4.9913 4.9913 5.0754 5.0754 5.2754 5.2754 5.4544 5.4544 5.5971 5.5971 5.7152 5.7152 5.9448 5.9448 6.0490 6.0490 6.1663 6.1663 6.2515 6.2515 6.5998 6.5998 7.7403 7.7403 8.3339 8.3339 8.7020 8.7020 9.5415 9.5415 k = 0.1352 0.3740-0.0000 ( 3753 PWs) bands (ev): 2.9940 2.9940 4.5597 4.5597 5.0049 5.0049 5.0786 5.0786 5.2913 5.2913 5.4675 5.4675 5.5949 5.5949 5.7230 5.7230 5.9403 5.9403 6.0518 6.0518 6.1736 6.1736 6.2439 6.2439 6.5278 6.5278 7.6988 7.6988 8.2197 8.2197 8.7259 8.7259 9.5245 9.5245 k = 0.1413 0.3910-0.0000 ( 3755 PWs) bands (ev): 3.0759 3.0759 4.6226 4.6226 5.0192 5.0192 5.0797 5.0797 5.3031 5.3031 5.4803 5.4803 5.5926 5.5926 5.7309 5.7309 5.9366 5.9366 6.0533 6.0533 6.1813 6.1813 6.2356 6.2356 6.4645 6.4645 7.6571 7.6571 8.1068 8.1068 8.7533 8.7533 9.4605 9.4605 k = 0.1475 0.4080-0.0000 ( 3755 PWs) bands (ev): 3.1591 3.1591 4.6872 4.6872 5.0337 5.0337 5.0792 5.0792 5.3108 5.3108 5.4925 5.4925 5.5900 5.5900 5.7387 5.7387 5.9334 5.9334 6.0533 6.0533 6.1892 6.1892 6.2267 6.2267 6.4109 6.4109 7.6154 7.6154 7.9965 7.9965 8.7833 8.7833 9.3911 9.3911 k = 0.1536 0.4250-0.0000 ( 3751 PWs) bands (ev): 3.2433 3.2433 4.7532 4.7532 5.0461 5.0461 5.0792 5.0792 5.3148 5.3148 5.5042 5.5042 5.5869 5.5869 5.7466 5.7466 5.9307 5.9307 6.0513 6.0513 6.1964 6.1964 6.2179 6.2179 6.3678 6.3678 7.5737 7.5737 7.8892 7.8892 8.8153 8.8153 9.3243 9.3243 k = 0.1598 0.4420-0.0000 ( 3754 PWs) bands (ev): 3.3281 3.3281 4.8203 4.8203 5.0504 5.0504 5.0856 5.0856 5.3152 5.3152 5.5153 5.5153 5.5832 5.5832 5.7542 5.7542 5.9282 5.9282 6.0477 6.0477 6.1993 6.1993 6.2129 6.2129 6.3351 6.3351 7.5320 7.5320 7.7854 7.7854 8.8494 8.8494 9.2613 9.2613 k = 0.1659 0.4590-0.0000 ( 3752 PWs) bands (ev): 3.4130 3.4130 4.8880 4.8880 5.0449 5.0449 5.1007 5.1007 5.3126 5.3126 5.5253 5.5253 5.5788 5.5788 5.7617 5.7617 5.9258 5.9258 6.0434 6.0434 6.1930 6.1930 6.2169 6.2169 6.3119 6.3119 7.4901 7.4901 7.6857 7.6857 8.8852 8.8852 9.2025 9.2025 k = 0.1721 0.4760-0.0000 ( 3748 PWs) bands (ev): 3.4973 3.4973 4.9557 4.9557 5.0344 5.0344 5.1199 5.1199 5.3074 5.3074 5.5340 5.5340 5.5744 5.5744 5.7689 5.7689 5.9235 5.9235 6.0396 6.0396 6.1847 6.1847 6.2229 6.2229 6.2964 6.2964 7.4473 7.4473 7.5908 7.5908 8.9226 8.9226 9.1482 9.1482 k = 0.1782 0.4930-0.0000 ( 3740 PWs) bands (ev): 3.5803 3.5803 5.0206 5.0206 5.0233 5.0233 5.1417 5.1417 5.3000 5.3000 5.5399 5.5399 5.5711 5.5711 5.7758 5.7758 5.9216 5.9216 6.0380 6.0380 6.1771 6.1771 6.2280 6.2280 6.2866 6.2866 7.4019 7.4019 7.5030 7.5030 8.9610 8.9610 9.0990 9.0990 k = 0.1843 0.5100-0.0000 ( 3740 PWs) bands (ev): 3.6612 3.6612 5.0073 5.0073 5.0870 5.0870 5.1661 5.1661 5.2908 5.2908 5.5409 5.5409 5.5712 5.5712 5.7824 5.7824 5.9206 5.9206 6.0397 6.0397 6.1705 6.1705 6.2317 6.2317 6.2809 6.2809 7.3485 7.3485 7.4277 7.4277 8.9974 8.9974 9.0581 9.0581 k = 0.1905 0.5270-0.0000 ( 3742 PWs) bands (ev): 3.7389 3.7389 4.9935 4.9935 5.1448 5.1448 5.1958 5.1958 5.2805 5.2805 5.5368 5.5368 5.5752 5.5752 5.7886 5.7886 5.9211 5.9211 6.0454 6.0454 6.1649 6.1649 6.2340 6.2340 6.2777 6.2777 7.2817 7.2817 7.3706 7.3706 8.9993 8.9993 9.0578 9.0578 k = 0.1966 0.5440-0.0000 ( 3744 PWs) bands (ev): 3.8121 3.8121 4.9812 4.9812 5.1884 5.1884 5.2346 5.2346 5.2722 5.2722 5.5301 5.5301 5.5809 5.5809 5.7944 5.7944 5.9237 5.9237 6.0555 6.0555 6.1603 6.1603 6.2354 6.2354 6.2755 6.2755 7.2070 7.2070 7.3267 7.3267 8.9675 8.9675 9.0972 9.0972 k = 0.2028 0.5610-0.0000 ( 3732 PWs) bands (ev): 3.8795 3.8795 4.9719 4.9719 5.2197 5.2197 5.2484 5.2484 5.2970 5.2970 5.5225 5.5225 5.5869 5.5869 5.7997 5.7997 5.9286 5.9286 6.0701 6.0701 6.1569 6.1569 6.2365 6.2365 6.2734 6.2734 7.1316 7.1316 7.2892 7.2892 8.9362 8.9362 9.1412 9.1412 k = 0.2089 0.5780-0.0000 ( 3738 PWs) bands (ev): 3.9395 3.9395 4.9672 4.9672 5.2363 5.2363 5.2476 5.2476 5.3455 5.3455 5.5146 5.5146 5.5927 5.5927 5.8044 5.8044 5.9359 5.9359 6.0893 6.0893 6.1548 6.1548 6.2377 6.2377 6.2708 6.2708 7.0584 7.0584 7.2555 7.2555 8.9083 8.9083 9.1007 9.1007 k = 0.2151 0.5950-0.0000 ( 3734 PWs) bands (ev): 3.9905 3.9905 4.9682 4.9682 5.2230 5.2230 5.2732 5.2732 5.3912 5.3912 5.5071 5.5071 5.5980 5.5980 5.8085 5.8085 5.9456 5.9456 6.1120 6.1120 6.1543 6.1543 6.2403 6.2403 6.2678 6.2678 6.9887 6.9887 7.2249 7.2249 8.8840 8.8840 9.0222 9.0222 k = 0.2212 0.6120-0.0000 ( 3730 PWs) bands (ev): 4.0315 4.0315 4.9758 4.9758 5.2087 5.2087 5.2985 5.2985 5.4308 5.4308 5.5002 5.5002 5.6026 5.6026 5.8117 5.8117 5.9573 5.9573 6.1349 6.1349 6.1560 6.1560 6.2468 6.2468 6.2653 6.2653 6.9232 6.9232 7.1976 7.1976 8.8613 8.8613 8.9446 8.9446 k = 0.2274 0.6291-0.0000 ( 3734 PWs) bands (ev): 4.0616 4.0616 4.9902 4.9902 5.1941 5.1941 5.3231 5.3231 5.4631 5.4631 5.4940 5.4940 5.6065 5.6065 5.8140 5.8140 5.9709 5.9709 6.1502 6.1502 6.1615 6.1615 6.2548 6.2548 6.2719 6.2719 6.8622 6.8622 7.1738 7.1738 8.8274 8.8274 8.8819 8.8819 k = 0.2335 0.6461-0.0000 ( 3730 PWs) bands (ev): 4.0810 4.0810 5.0103 5.0103 5.1797 5.1797 5.3468 5.3468 5.4844 5.4844 5.4925 5.4925 5.6096 5.6096 5.8153 5.8153 5.9861 5.9861 6.1526 6.1526 6.1716 6.1716 6.2544 6.2544 6.3024 6.3024 6.8064 6.8064 7.1542 7.1542 8.7603 8.7603 8.8567 8.8567 k = 0.2396 0.6631-0.0000 ( 3726 PWs) bands (ev): 4.0904 4.0904 5.0344 5.0344 5.1658 5.1658 5.3691 5.3691 5.4822 5.4822 5.5084 5.5084 5.6119 5.6119 5.8155 5.8155 6.0022 6.0022 6.1460 6.1460 6.1848 6.1848 6.2528 6.2528 6.3463 6.3463 6.7561 6.7561 7.1399 7.1399 8.6814 8.6814 8.8480 8.8480 k = 0.2458 0.6801-0.0000 ( 3728 PWs) bands (ev): 4.0911 4.0911 5.0594 5.0594 5.1532 5.1532 5.3896 5.3896 5.4785 5.4785 5.5207 5.5207 5.6132 5.6132 5.8144 5.8144 6.0185 6.0185 6.1330 6.1330 6.2029 6.2029 6.2526 6.2526 6.3963 6.3963 6.7119 6.7119 7.1321 7.1321 8.6011 8.6011 8.8461 8.8461 k = 0.2519 0.6971-0.0000 ( 3722 PWs) bands (ev): 4.0848 4.0848 5.0806 5.0806 5.1443 5.1443 5.4076 5.4076 5.4757 5.4757 5.5278 5.5278 5.6133 5.6133 5.8121 5.8121 6.0338 6.0338 6.1161 6.1161 6.2238 6.2238 6.2579 6.2579 6.4473 6.4473 6.6744 6.6744 7.1326 7.1326 8.5214 8.5214 8.8492 8.8492 k = 0.2581 0.7141-0.0000 ( 3722 PWs) bands (ev): 4.0728 4.0728 5.0900 5.0900 5.1450 5.1450 5.4224 5.4224 5.4741 5.4741 5.5303 5.5303 5.6122 5.6122 5.8085 5.8085 6.0460 6.0460 6.0978 6.0978 6.2352 6.2352 6.2817 6.2817 6.4952 6.4952 6.6441 6.6441 7.1435 7.1435 8.4432 8.4432 8.8569 8.8569 k = 0.2642 0.7311-0.0000 ( 3724 PWs) bands (ev): 4.0565 4.0565 5.0848 5.0848 5.1563 5.1563 5.4334 5.4334 5.4741 5.4741 5.5291 5.5291 5.6095 5.6095 5.8037 5.8037 6.0492 6.0492 6.0848 6.0848 6.2372 6.2372 6.3240 6.3240 6.5367 6.5367 6.6217 6.6217 7.1668 7.1668 8.3670 8.3670 8.8689 8.8689 k = 0.2704 0.7481-0.0000 ( 3728 PWs) bands (ev): 4.0370 4.0370 5.0728 5.0728 5.1692 5.1692 5.4400 5.4400 5.4752 5.4752 5.5250 5.5250 5.6051 5.6051 5.7978 5.7978 6.0352 6.0352 6.0858 6.0858 6.2367 6.2367 6.3763 6.3763 6.5700 6.5700 6.6081 6.6081 7.2038 7.2038 8.2932 8.2932 8.8851 8.8851 k = 0.2765 0.7651-0.0000 ( 3728 PWs) bands (ev): 4.0150 4.0150 5.0578 5.0578 5.1791 5.1791 5.4430 5.4430 5.4756 5.4756 5.5196 5.5196 5.5988 5.5988 5.7909 5.7909 6.0127 6.0127 6.0932 6.0932 6.2354 6.2354 6.4337 6.4337 6.5926 6.5926 6.6076 6.6076 7.2543 7.2543 8.2222 8.2222 8.9052 8.9052 k = 0.2827 0.7821-0.0000 ( 3732 PWs) bands (ev): 3.9914 3.9914 5.0411 5.0411 5.1844 5.1844 5.4432 5.4432 5.4730 5.4730 5.5145 5.5145 5.5904 5.5904 5.7832 5.7832 5.9880 5.9880 6.1012 6.1012 6.2337 6.2337 6.4881 6.4881 6.6017 6.6017 6.6303 6.6303 7.3167 7.3167 8.1544 8.1544 8.9292 8.9292 k = 0.2827 0.7821-0.0000 ( 3732 PWs) bands (ev): 3.9914 3.9914 5.0411 5.0411 5.1844 5.1844 5.4432 5.4432 5.4730 5.4730 5.5145 5.5145 5.5904 5.5904 5.7832 5.7832 5.9880 5.9880 6.1012 6.1012 6.2337 6.2337 6.4881 6.4881 6.6017 6.6017 6.6303 6.6303 7.3167 7.3167 8.1544 8.1544 8.9292 8.9292 k = 0.2650 0.7821-0.0000 ( 3726 PWs) bands (ev): 3.9994 3.9994 5.0430 5.0430 5.1864 5.1864 5.4432 5.4432 5.4746 5.4746 5.5166 5.5166 5.5924 5.5924 5.7864 5.7864 5.9957 5.9957 6.0985 6.0985 6.2340 6.2340 6.4682 6.4682 6.6005 6.6005 6.6230 6.6230 7.2987 7.2987 8.1724 8.1724 8.9157 8.9157 k = 0.2473 0.7821-0.0000 ( 3727 PWs) bands (ev): 4.0073 4.0073 5.0374 5.0374 5.1942 5.1942 5.4426 5.4426 5.4762 5.4762 5.5201 5.5201 5.5921 5.5921 5.7906 5.7906 6.0021 6.0021 6.0956 6.0956 6.2334 6.2334 6.4433 6.4433 6.6028 6.6028 6.6201 6.6201 7.2898 7.2898 8.1825 8.1825 8.8925 8.8925 k = 0.2297 0.7821-0.0000 ( 3729 PWs) bands (ev): 4.0151 4.0151 5.0259 5.0259 5.2064 5.2064 5.4414 5.4414 5.4771 5.4771 5.5254 5.5254 5.5900 5.5900 5.7958 5.7958 6.0070 6.0070 6.0924 6.0924 6.2321 6.2321 6.4164 6.4164 6.6068 6.6068 6.6201 6.6201 7.2897 7.2897 8.1849 8.1849 8.8610 8.8610 k = 0.2120 0.7821-0.0000 ( 3725 PWs) bands (ev): 4.0227 4.0227 5.0107 5.0107 5.2211 5.2211 5.4399 5.4399 5.4773 5.4773 5.5322 5.5322 5.5867 5.5867 5.8018 5.8018 6.0107 6.0107 6.0889 6.0889 6.2299 6.2299 6.3893 6.3893 6.6087 6.6087 6.6253 6.6253 7.2977 7.2977 8.1797 8.1797 8.8227 8.8227 k = 0.1943 0.7821-0.0000 ( 3724 PWs) bands (ev): 4.0299 4.0299 4.9934 4.9934 5.2367 5.2367 5.4380 5.4380 5.4768 5.4768 5.5394 5.5394 5.5837 5.5837 5.8083 5.8083 6.0132 6.0132 6.0850 6.0850 6.2270 6.2270 6.3630 6.3630 6.6076 6.6076 6.6355 6.6355 7.3129 7.3129 8.1675 8.1675 8.7798 8.7798 k = 0.1767 0.7821-0.0000 ( 3721 PWs) bands (ev): 4.0369 4.0369 4.9753 4.9753 5.2524 5.2524 5.4360 5.4360 5.4758 5.4758 5.5446 5.5446 5.5835 5.5835 5.8151 5.8151 6.0144 6.0144 6.0806 6.0806 6.2235 6.2235 6.3381 6.3381 6.6055 6.6055 6.6486 6.6486 7.3344 7.3344 8.1491 8.1491 8.7342 8.7342 k = 0.1590 0.7821-0.0000 ( 3724 PWs) bands (ev): 4.0435 4.0435 4.9572 4.9572 5.2674 5.2674 5.4339 5.4339 5.4745 5.4745 5.5449 5.5449 5.5891 5.5891 5.8219 5.8219 6.0145 6.0145 6.0756 6.0756 6.2196 6.2196 6.3150 6.3150 6.6032 6.6032 6.6633 6.6633 7.3611 7.3611 8.1250 8.1250 8.6877 8.6877 k = 0.1413 0.7821-0.0000 ( 3724 PWs) bands (ev): 4.0496 4.0496 4.9397 4.9397 5.2813 5.2813 5.4317 5.4317 5.4732 5.4732 5.5410 5.5410 5.5998 5.5998 5.8286 5.8286 6.0137 6.0137 6.0698 6.0698 6.2156 6.2156 6.2940 6.2940 6.6013 6.6013 6.6789 6.6789 7.3920 7.3920 8.0962 8.0962 8.6420 8.6420 k = 0.1237 0.7821-0.0000 ( 3730 PWs) bands (ev): 4.0552 4.0552 4.9232 4.9232 5.2939 5.2939 5.4296 5.4296 5.4719 5.4719 5.5351 5.5351 5.6134 5.6134 5.8350 5.8350 6.0118 6.0118 6.0635 6.0635 6.2116 6.2116 6.2753 6.2753 6.5998 6.5998 6.6946 6.6946 7.4262 7.4262 8.0634 8.0634 8.5983 8.5983 k = 0.1060 0.7821-0.0000 ( 3728 PWs) bands (ev): 4.0603 4.0603 4.9083 4.9083 5.3050 5.3050 5.4275 5.4275 5.4708 5.4708 5.5286 5.5286 5.6282 5.6282 5.8409 5.8409 6.0089 6.0089 6.0567 6.0567 6.2080 6.2080 6.2591 6.2591 6.5988 6.5988 6.7100 6.7100 7.4630 7.4630 8.0276 8.0276 8.5580 8.5580 k = 0.0883 0.7821-0.0000 ( 3734 PWs) bands (ev): 4.0646 4.0646 4.8952 4.8952 5.3144 5.3144 5.4256 5.4256 5.4700 5.4700 5.5223 5.5223 5.6431 5.6431 5.8464 5.8464 6.0051 6.0051 6.0499 6.0499 6.2049 6.2049 6.2454 6.2454 6.5982 6.5982 6.7243 6.7243 7.5014 7.5014 7.9896 7.9896 8.5219 8.5219 k = 0.0707 0.7821-0.0000 ( 3733 PWs) bands (ev): 4.0683 4.0683 4.8841 4.8841 5.3222 5.3222 5.4239 5.4239 5.4694 5.4694 5.5166 5.5166 5.6572 5.6572 5.8512 5.8512 6.0005 6.0005 6.0437 6.0437 6.2025 6.2025 6.2341 6.2341 6.5980 6.5980 6.7370 6.7370 7.5405 7.5405 7.9507 7.9507 8.4911 8.4911 k = 0.0530 0.7821-0.0000 ( 3732 PWs) bands (ev): 4.0712 4.0712 4.8753 4.8753 5.3282 5.3282 5.4225 5.4225 5.4691 5.4691 5.5118 5.5118 5.6695 5.6695 5.8552 5.8552 5.9954 5.9954 6.0386 6.0386 6.2008 6.2008 6.2253 6.2253 6.5981 6.5981 6.7475 6.7475 7.5789 7.5789 7.9122 7.9122 8.4663 8.4663 k = 0.0353 0.7821-0.0000 ( 3732 PWs) bands (ev): 4.0732 4.0732 4.8689 4.8689 5.3325 5.3325 5.4214 5.4214 5.4689 5.4689 5.5082 5.5082 5.6792 5.6792 5.8583 5.8583 5.9906 5.9906 6.0349 6.0349 6.1999 6.1999 6.2189 6.2189 6.5982 6.5982 6.7553 6.7553 7.6144 7.6144 7.8766 7.8766 8.4480 8.4480 k = 0.0177 0.7821-0.0000 ( 3738 PWs) bands (ev): 4.0745 4.0745 4.8650 4.8650 5.3351 5.3351 5.4207 5.4207 5.4689 5.4689 5.5059 5.5059 5.6854 5.6854 5.8603 5.8603 5.9871 5.9871 6.0327 6.0327 6.1996 6.1996 6.2148 6.2148 6.5983 6.5983 6.7602 6.7602 7.6419 7.6419 7.8490 7.8490 8.4369 8.4369 k = 0.0000 0.7821-0.0000 ( 3738 PWs) bands (ev): 4.0749 4.0749 4.8637 4.8637 5.3360 5.3360 5.4205 5.4205 5.4689 5.4689 5.5051 5.5051 5.6875 5.6875 5.8610 5.8610 5.9858 5.9858 6.0320 6.0320 6.1995 6.1995 6.2134 6.2134 6.5984 6.5984 6.7619 6.7619 7.6530 7.6530 7.8378 7.8378 8.4332 8.4332 k = 0.0000 0.7821-0.0000 ( 3738 PWs) bands (ev): 4.0749 4.0749 4.8637 4.8637 5.3360 5.3360 5.4205 5.4205 5.4689 5.4689 5.5051 5.5051 5.6875 5.6875 5.8610 5.8610 5.9858 5.9858 6.0320 6.0320 6.1995 6.1995 6.2134 6.2134 6.5984 6.5984 6.7619 6.7619 7.6530 7.6530 7.8378 7.8378 8.4332 8.4332 k = 0.0000 0.7821 0.0182 ( 3734 PWs) bands (ev): 4.0737 4.0737 4.8639 4.8639 5.3329 5.3329 5.4199 5.4199 5.4694 5.4694 5.5102 5.5102 5.6867 5.6867 5.8595 5.8595 5.9885 5.9885 6.0324 6.0324 6.1975 6.1975 6.2154 6.2154 6.5993 6.5993 6.7557 6.7557 7.6487 7.6487 7.8481 7.8481 8.4337 8.4337 k = 0.0000 0.7821 0.0363 ( 3732 PWs) bands (ev): 4.0699 4.0699 4.8644 4.8644 5.3245 5.3245 5.4179 5.4179 5.4716 5.4716 5.5237 5.5237 5.6842 5.6842 5.8554 5.8554 5.9955 5.9955 6.0339 6.0339 6.1933 6.1933 6.2191 6.2191 6.6020 6.6020 6.7384 6.7384 7.6362 7.6362 7.8779 7.8779 8.4352 8.4352 k = 0.0000 0.7821 0.0545 ( 3730 PWs) bands (ev): 4.0637 4.0637 4.8652 4.8652 5.3127 5.3127 5.4143 5.4143 5.4756 5.4756 5.5436 5.5436 5.6803 5.6803 5.8497 5.8497 6.0046 6.0046 6.0377 6.0377 6.1891 6.1891 6.2219 6.2219 6.6067 6.6067 6.7134 6.7134 7.6161 7.6161 7.9244 7.9244 8.4375 8.4375 k = 0.0000 0.7821 0.0726 ( 3732 PWs) bands (ev): 4.0553 4.0553 4.8659 4.8659 5.2992 5.2992 5.4095 5.4095 5.4810 5.4810 5.5675 5.5675 5.6754 5.6754 5.8433 5.8433 6.0121 6.0121 6.0459 6.0459 6.1855 6.1855 6.2223 6.2223 6.6135 6.6135 6.6853 6.6853 7.5893 7.5893 7.9842 7.9842 8.4403 8.4403 k = 0.0000 0.7821 0.0908 ( 3724 PWs) bands (ev): 4.0448 4.0448 4.8663 4.8663 5.2848 5.2848 5.4037 5.4037 5.4871 5.4871 5.5933 5.5933 5.6710 5.6710 5.8371 5.8371 6.0158 6.0158 6.0594 6.0594 6.1831 6.1831 6.2188 6.2188 6.6226 6.6226 6.6593 6.6593 7.5571 7.5571 8.0539 8.0539 8.4434 8.4434 k = 0.0000 0.7821 0.1089 ( 3724 PWs) bands (ev): 4.0324 4.0324 4.8659 4.8659 5.2702 5.2702 5.3972 5.3972 5.4930 5.4930 5.6164 5.6164 5.6708 5.6708 5.8314 5.8314 6.0164 6.0164 6.0757 6.0757 6.1825 6.1825 6.2102 6.2102 6.6330 6.6330 6.6411 6.6411 7.5205 7.5205 8.1304 8.1304 8.4466 8.4466 k = 0.0000 0.7821 0.1271 ( 3724 PWs) bands (ev): 4.0185 4.0185 4.8643 4.8643 5.2557 5.2557 5.3901 5.3901 5.4981 5.4981 5.6278 5.6278 5.6838 5.6838 5.8269 5.8269 6.0150 6.0150 6.0917 6.0917 6.1842 6.1842 6.1968 6.1968 6.6283 6.6283 6.6506 6.6506 7.4810 7.4810 8.2108 8.2108 8.4498 8.4498 k = 0.0000 0.7821 0.1453 ( 3728 PWs) bands (ev): 4.0032 4.0032 4.8608 4.8608 5.2413 5.2413 5.3824 5.3824 5.5014 5.5014 5.6279 5.6279 5.7089 5.7089 5.8241 5.8241 6.0115 6.0115 6.1044 6.1044 6.1782 6.1782 6.1918 6.1918 6.6292 6.6292 6.6691 6.6691 7.4397 7.4397 8.2928 8.2928 8.4533 8.4533 k = 0.0000 0.7821 0.1634 ( 3732 PWs) bands (ev): 3.9869 3.9869 4.8548 4.8548 5.2271 5.2271 5.3740 5.3740 5.5020 5.5020 5.6257 5.6257 5.7364 5.7364 5.8247 5.8247 6.0056 6.0056 6.1104 6.1104 6.1621 6.1621 6.2026 6.2026 6.6406 6.6406 6.6919 6.6919 7.3979 7.3979 8.3725 8.3725 8.4590 8.4590 k = 0.0000 0.7821 0.1816 ( 3734 PWs) bands (ev): 3.9698 3.9698 4.8455 4.8455 5.2133 5.2133 5.3648 5.3648 5.4993 5.4993 5.6256 5.6256 5.7588 5.7588 5.8319 5.8319 5.9967 5.9967 6.1075 6.1075 6.1514 6.1514 6.2185 6.2185 6.6616 6.6616 6.7192 6.7192 7.3567 7.3567 8.4328 8.4328 8.4822 8.4822 k = 0.0000 0.7821 0.1997 ( 3734 PWs) bands (ev): 3.9522 3.9522 4.8324 4.8324 5.1997 5.1997 5.3548 5.3548 5.4935 5.4935 5.6289 5.6289 5.7713 5.7713 5.8484 5.8484 5.9846 5.9846 6.0984 6.0984 6.1475 6.1475 6.2376 6.2376 6.6910 6.6910 6.7513 6.7513 7.3173 7.3173 8.4485 8.4485 8.5462 8.5462 k = 0.0000 0.7821 0.2179 ( 3742 PWs) bands (ev): 3.9344 3.9344 4.8148 4.8148 5.1864 5.1864 5.3438 5.3438 5.4859 5.4859 5.6353 5.6353 5.7755 5.7755 5.8706 5.8706 5.9704 5.9704 6.0890 6.0890 6.1468 6.1468 6.2582 6.2582 6.7277 6.7277 6.7886 6.7886 7.2809 7.2809 8.4530 8.4530 8.6156 8.6156 k = 0.0000 0.7821 0.2361 ( 3750 PWs) bands (ev): 3.9165 3.9165 4.7922 4.7922 5.1735 5.1735 5.3319 5.3319 5.4780 5.4780 5.6442 5.6442 5.7757 5.7757 5.8918 5.8918 5.9569 5.9569 6.0816 6.0816 6.1471 6.1471 6.2793 6.2793 6.7707 6.7707 6.8311 6.8311 7.2487 7.2487 8.4560 8.4560 8.6785 8.6785 k = 0.0000 0.7821 0.2542 ( 3744 PWs) bands (ev): 3.8988 3.8988 4.7645 4.7645 5.1609 5.1609 5.3194 5.3194 5.4711 5.4711 5.6547 5.6547 5.7741 5.7741 5.9038 5.9038 5.9506 5.9506 6.0765 6.0765 6.1480 6.1480 6.3001 6.3001 6.8193 6.8193 6.8788 6.8788 7.2222 7.2222 8.4588 8.4588 8.7305 8.7305 k = 0.0000 0.7821 0.2724 ( 3746 PWs) bands (ev): 3.8816 3.8816 4.7318 4.7318 5.1487 5.1487 5.3064 5.3064 5.4659 5.4659 5.6661 5.6661 5.7716 5.7716 5.9006 5.9006 5.9570 5.9570 6.0731 6.0731 6.1491 6.1491 6.3197 6.3197 6.8728 6.8728 6.9317 6.9317 7.2027 7.2027 8.4619 8.4619 8.7681 8.7681 k = 0.0000 0.7821 0.2905 ( 3750 PWs) bands (ev): 3.8649 3.8649 4.6944 4.6944 5.1370 5.1370 5.2931 5.2931 5.4628 5.4628 5.6776 5.6776 5.7685 5.7685 5.8905 5.8905 5.9680 5.9680 6.0708 6.0708 6.1504 6.1504 6.3371 6.3371 6.9304 6.9304 6.9892 6.9892 7.1917 7.1917 8.4656 8.4656 8.7883 8.7883 k = 0.0000 0.7821 0.3087 ( 3748 PWs) bands (ev): 3.8491 3.8491 4.6531 4.6531 5.1259 5.1259 5.2799 5.2799 5.4618 5.4618 5.6889 5.6889 5.7651 5.7651 5.8801 5.8801 5.9773 5.9773 6.0693 6.0693 6.1518 6.1518 6.3513 6.3513 6.9912 6.9912 7.0507 7.0507 7.1915 7.1915 8.4702 8.4702 8.7903 8.7903 k = 0.0000 0.7821 0.3268 ( 3748 PWs) bands (ev): 3.8343 3.8343 4.6085 4.6085 5.1154 5.1154 5.2667 5.2667 5.4631 5.4631 5.6992 5.6992 5.7614 5.7614 5.8714 5.8714 5.9835 5.9835 6.0681 6.0681 6.1532 6.1532 6.3616 6.3616 7.0533 7.0533 7.1142 7.1142 7.2054 7.2054 8.4759 8.4759 8.7757 8.7757 k = 0.0000 0.7821 0.3450 ( 3750 PWs) bands (ev): 3.8206 3.8206 4.5614 4.5614 5.1055 5.1055 5.2535 5.2535 5.4662 5.4662 5.7081 5.7081 5.7575 5.7575 5.8652 5.8652 5.9867 5.9867 6.0670 6.0670 6.1546 6.1546 6.3675 6.3675 7.1130 7.1130 7.1764 7.1764 7.2397 7.2397 8.4827 8.4827 8.7482 8.7482 k = 0.0000 0.7821 0.3632 ( 3752 PWs) bands (ev): 3.8082 3.8082 4.5127 4.5127 5.0962 5.0962 5.2404 5.2404 5.4712 5.4712 5.7150 5.7150 5.7535 5.7535 5.8615 5.8615 5.9871 5.9871 6.0661 6.0661 6.1559 6.1559 6.3688 6.3688 7.1648 7.1648 7.2377 7.2377 7.2981 7.2981 8.4909 8.4909 8.7118 8.7118 k = 0.0000 0.7821 0.3813 ( 3746 PWs) bands (ev): 3.7972 3.7972 4.4631 4.4631 5.0877 5.0877 5.2274 5.2274 5.4777 5.4777 5.7195 5.7195 5.7498 5.7498 5.8604 5.8604 5.9853 5.9853 6.0652 6.0652 6.1572 6.1572 6.3660 6.3660 7.2093 7.2093 7.3049 7.3049 7.3713 7.3713 8.5005 8.5005 8.6698 8.6698 k = 0.0000 0.7821 0.3995 ( 3744 PWs) bands (ev): 3.7877 3.7877 4.4132 4.4132 5.0799 5.0799 5.2144 5.2144 5.4857 5.4857 5.7217 5.7217 5.7463 5.7463 5.8613 5.8613 5.9818 5.9818 6.0644 6.0644 6.1583 6.1583 6.3597 6.3597 7.2521 7.2521 7.3777 7.3777 7.4511 7.4511 8.5117 8.5117 8.6247 8.6247 k = 0.0000 0.7821 0.4176 ( 3744 PWs) bands (ev): 3.7800 3.7800 4.3635 4.3635 5.0729 5.0729 5.2016 5.2016 5.4949 5.4949 5.7217 5.7217 5.7431 5.7431 5.8632 5.8632 5.9775 5.9775 6.0638 6.0638 6.1595 6.1595 6.3507 6.3507 7.2966 7.2966 7.4536 7.4536 7.5343 7.5343 8.5238 8.5238 8.5790 8.5790 k = 0.0000 0.7821 0.4358 ( 3744 PWs) bands (ev): 3.7740 3.7740 4.3146 4.3146 5.0667 5.0667 5.1888 5.1888 5.5052 5.5052 5.7202 5.7202 5.7400 5.7400 5.8647 5.8647 5.9733 5.9733 6.0634 6.0634 6.1605 6.1605 6.3397 6.3397 7.3434 7.3434 7.5308 7.5308 7.6192 7.6192 8.5228 8.5228 8.5479 8.5479 k = 0.0000 0.7821 0.4539 ( 3742 PWs) bands (ev): 3.7699 3.7699 4.2667 4.2667 5.0613 5.0613 5.1761 5.1761 5.5165 5.5165 5.7179 5.7179 5.7369 5.7369 5.8645 5.8645 5.9706 5.9706 6.0632 6.0632 6.1616 6.1616 6.3274 6.3274 7.3920 7.3920 7.6081 7.6081 7.7045 7.7045 8.4809 8.4809 8.5601 8.5601 k = 0.0000 0.7821 0.4721 ( 3742 PWs) bands (ev): 3.7678 3.7678 4.2203 4.2203 5.0569 5.0569 5.1637 5.1637 5.5287 5.5287 5.7154 5.7154 5.7335 5.7335 5.8611 5.8611 5.9705 5.9705 6.0632 6.0632 6.1627 6.1627 6.3143 6.3143 7.4420 7.4420 7.6842 7.6842 7.7890 7.7890 8.4358 8.4358 8.5786 8.5786 k = 0.0000 0.7821 0.4903 ( 3742 PWs) bands (ev): 3.7678 3.7678 4.1755 4.1755 5.0533 5.0533 5.1515 5.1515 5.5417 5.5417 5.7129 5.7129 5.7299 5.7299 5.8541 5.8541 5.9735 5.9735 6.0633 6.0633 6.1639 6.1639 6.3007 6.3007 7.4926 7.4926 7.7579 7.7579 7.8713 7.8713 8.3920 8.3920 8.5997 8.5997 k = 0.0000 0.7821 0.5084 ( 3740 PWs) bands (ev): 3.7699 3.7699 4.1326 4.1326 5.0508 5.0508 5.1397 5.1397 5.5554 5.5554 5.7105 5.7105 5.7263 5.7263 5.8437 5.8437 5.9792 5.9792 6.0633 6.0633 6.1653 6.1653 6.2871 6.2871 7.5434 7.5434 7.8276 7.8276 7.9502 7.9502 8.3507 8.3507 8.6233 8.6233 k = 0.0000 0.7821 0.5266 ( 3742 PWs) bands (ev): 3.7742 3.7742 4.0917 4.0917 5.0492 5.0492 5.1283 5.1283 5.5696 5.5696 5.7083 5.7083 5.7228 5.7228 5.8307 5.8307 5.9868 5.9868 6.0632 6.0632 6.1669 6.1669 6.2736 6.2736 7.5938 7.5938 7.8910 7.8910 8.0238 8.0238 8.3133 8.3133 8.6494 8.6494 k = 0.0000 0.7821 0.5447 ( 3746 PWs) bands (ev): 3.7809 3.7809 4.0531 4.0531 5.0486 5.0486 5.1174 5.1174 5.5843 5.5843 5.7061 5.7061 5.7197 5.7197 5.8160 5.8160 5.9956 5.9956 6.0627 6.0627 6.1689 6.1689 6.2604 6.2604 7.6435 7.6435 7.9450 7.9450 8.0905 8.0905 8.2822 8.2822 8.6783 8.6783 k = 0.0000 0.7821 0.5629 ( 3744 PWs) bands (ev): 3.7899 3.7899 4.0167 4.0167 5.0490 5.0490 5.1070 5.1070 5.5994 5.5994 5.7034 5.7034 5.7176 5.7176 5.8004 5.8004 6.0049 6.0049 6.0618 6.0618 6.1714 6.1714 6.2477 6.2477 7.6921 7.6921 7.9844 7.9844 8.1479 8.1479 8.2618 8.2618 8.7107 8.7107 k = 0.0000 0.7821 0.5811 ( 3746 PWs) bands (ev): 3.8013 3.8013 3.9828 3.9828 5.0505 5.0505 5.0973 5.0973 5.6147 5.6147 5.6998 5.6998 5.7169 5.7169 5.7846 5.7846 6.0142 6.0142 6.0603 6.0603 6.1745 6.1745 6.2357 6.2357 7.7395 7.7395 8.0030 8.0030 8.1939 8.1939 8.2572 8.2572 8.7469 8.7469 k = 0.0000 0.7821 0.5992 ( 3750 PWs) bands (ev): 3.8152 3.8152 3.9512 3.9512 5.0530 5.0530 5.0884 5.0884 5.6299 5.6299 5.6951 5.6951 5.7178 5.7178 5.7691 5.7691 6.0232 6.0232 6.0581 6.0581 6.1785 6.1785 6.2244 6.2244 7.7855 7.7855 7.9993 7.9993 8.2283 8.2283 8.2674 8.2674 8.7876 8.7876 k = 0.0000 0.7821 0.6174 ( 3750 PWs) bands (ev): 3.8315 3.8315 3.9222 3.9222 5.0565 5.0565 5.0802 5.0802 5.6446 5.6446 5.6888 5.6888 5.7205 5.7205 5.7548 5.7548 6.0315 6.0315 6.0549 6.0549 6.1834 6.1834 6.2140 6.2140 7.8297 7.8297 7.9787 7.9787 8.2546 8.2546 8.2813 8.2813 8.8328 8.8328 k = 0.0000 0.7821 0.6355 ( 3752 PWs) bands (ev): 3.8504 3.8504 3.8957 3.8957 5.0610 5.0610 5.0729 5.0729 5.6584 5.6584 5.6808 5.6808 5.7252 5.7252 5.7423 5.7423 6.0389 6.0389 6.0507 6.0507 6.1893 6.1893 6.2047 6.2047 7.8720 7.8720 7.9481 7.9481 8.2745 8.2745 8.2887 8.2887 8.8820 8.8820 k = 0.0000 0.7821 0.6537 ( 3748 PWs) bands (ev): 3.8718 3.8718 3.8718 3.8718 5.0665 5.0665 5.0665 5.0665 5.6706 5.6706 5.6706 5.6706 5.7324 5.7324 5.7324 5.7324 6.0454 6.0454 6.0454 6.0454 6.1964 6.1964 6.1964 6.1964 7.9118 7.9118 7.9118 7.9118 8.2864 8.2864 8.2864 8.2864 8.9346 8.9346 k = 0.0000 0.7821 0.6537 ( 3748 PWs) bands (ev): 3.8718 3.8718 3.8718 3.8718 5.0665 5.0665 5.0665 5.0665 5.6706 5.6706 5.6706 5.6706 5.7324 5.7324 5.7324 5.7324 6.0454 6.0454 6.0454 6.0454 6.1964 6.1964 6.1964 6.1964 7.9118 7.9118 7.9118 7.9118 8.2864 8.2864 8.2864 8.2864 8.9346 8.9346 k = 0.0177 0.7821 0.6537 ( 3748 PWs) bands (ev): 3.8710 3.8710 3.8726 3.8726 5.0651 5.0651 5.0705 5.0705 5.6637 5.6637 5.6770 5.6770 5.7257 5.7257 5.7407 5.7407 6.0438 6.0438 6.0467 6.0467 6.1941 6.1941 6.1972 6.1972 7.9016 7.9016 7.9113 7.9113 8.2795 8.2795 8.2924 8.2924 8.9228 8.9228 k = 0.0353 0.7821 0.6537 ( 3752 PWs) bands (ev): 3.8703 3.8703 3.8735 3.8735 5.0663 5.0663 5.0771 5.0771 5.6565 5.6565 5.6816 5.6816 5.7215 5.7215 5.7500 5.7500 6.0421 6.0421 6.0479 6.0479 6.1902 6.1902 6.1965 6.1965 7.8811 7.8811 7.9003 7.9003 8.2732 8.2732 8.2965 8.2965 8.9238 8.9238 k = 0.0530 0.7821 0.6537 ( 3750 PWs) bands (ev): 3.8697 3.8697 3.8744 3.8744 5.0700 5.0700 5.0862 5.0862 5.6494 5.6494 5.6831 5.6831 5.7213 5.7213 5.7602 5.7602 6.0402 6.0402 6.0490 6.0490 6.1847 6.1847 6.1943 6.1943 7.8517 7.8517 7.8799 7.8799 8.2684 8.2684 8.2985 8.2985 8.9372 8.9372 k = 0.0707 0.7821 0.6537 ( 3744 PWs) bands (ev): 3.8693 3.8693 3.8755 3.8755 5.0760 5.0760 5.0975 5.0975 5.6425 5.6425 5.6810 5.6810 5.7256 5.7256 5.7712 5.7712 6.0382 6.0382 6.0498 6.0498 6.1777 6.1777 6.1906 6.1906 7.8153 7.8153 7.8513 7.8513 8.2655 8.2655 8.2988 8.2988 8.9609 8.9609 k = 0.0883 0.7821 0.6537 ( 3740 PWs) bands (ev): 3.8692 3.8692 3.8769 3.8769 5.0838 5.0838 5.1106 5.1106 5.6359 5.6359 5.6766 5.6766 5.7331 5.7331 5.7830 5.7830 6.0361 6.0361 6.0505 6.0505 6.1691 6.1691 6.1854 6.1854 7.7738 7.7738 7.8163 7.8163 8.2645 8.2645 8.2983 8.2983 8.9926 8.9926 k = 0.1060 0.7821 0.6537 ( 3742 PWs) bands (ev): 3.8695 3.8695 3.8786 3.8786 5.0931 5.0931 5.1251 5.1251 5.6296 5.6296 5.6713 5.6713 5.7426 5.7426 5.7957 5.7957 6.0337 6.0337 6.0510 6.0510 6.1589 6.1589 6.1788 6.1788 7.7293 7.7293 7.7767 7.7767 8.2652 8.2652 8.2976 8.2976 9.0294 9.0294 k = 0.1237 0.7821 0.6537 ( 3742 PWs) bands (ev): 3.8703 3.8703 3.8807 3.8807 5.1035 5.1035 5.1405 5.1405 5.6237 5.6237 5.6657 5.6657 5.7533 5.7533 5.8093 5.8093 6.0311 6.0311 6.0512 6.0512 6.1472 6.1472 6.1709 6.1709 7.6837 7.6837 7.7344 7.7344 8.2674 8.2674 8.2973 8.2973 9.0692 9.0692 k = 0.1413 0.7821 0.6537 ( 3742 PWs) bands (ev): 3.8718 3.8718 3.8834 3.8834 5.1143 5.1143 5.1562 5.1562 5.6183 5.6183 5.6603 5.6603 5.7649 5.7649 5.8238 5.8238 6.0283 6.0283 6.0512 6.0512 6.1340 6.1340 6.1618 6.1618 7.6384 7.6384 7.6911 7.6911 8.2706 8.2706 8.2977 8.2977 9.1096 9.1096 k = 0.1590 0.7821 0.6537 ( 3734 PWs) bands (ev): 3.8739 3.8739 3.8867 3.8867 5.1250 5.1250 5.1715 5.1715 5.6134 5.6134 5.6553 5.6553 5.7773 5.7773 5.8393 5.8393 6.0253 6.0253 6.0509 6.0509 6.1195 6.1195 6.1519 6.1519 7.5946 7.5946 7.6482 7.6482 8.2748 8.2748 8.2988 8.2988 9.1491 9.1491 k = 0.1767 0.7821 0.6537 ( 3734 PWs) bands (ev): 3.8770 3.8770 3.8908 3.8908 5.1350 5.1350 5.1857 5.1857 5.6092 5.6092 5.6508 5.6508 5.7902 5.7902 5.8557 5.8557 6.0220 6.0220 6.0502 6.0502 6.1038 6.1038 6.1413 6.1413 7.5535 7.5535 7.6072 7.6072 8.2797 8.2797 8.3007 8.3007 9.1861 9.1861 k = 0.1943 0.7821 0.6537 ( 3736 PWs) bands (ev): 3.8809 3.8809 3.8957 3.8957 5.1437 5.1437 5.1982 5.1982 5.6057 5.6057 5.6468 5.6468 5.8032 5.8032 5.8730 5.8730 6.0183 6.0183 6.0488 6.0488 6.0876 6.0876 6.1307 6.1307 7.5158 7.5158 7.5692 7.5692 8.2852 8.2852 8.3033 8.3033 9.2195 9.2195 k = 0.2120 0.7821 0.6537 ( 3732 PWs) bands (ev): 3.8859 3.8859 3.9015 3.9015 5.1506 5.1506 5.2084 5.2084 5.6030 5.6030 5.6437 5.6437 5.8159 5.8159 5.8911 5.8911 6.0143 6.0143 6.0458 6.0458 6.0721 6.0721 6.1206 6.1206 7.4822 7.4822 7.5350 7.5350 8.2911 8.2911 8.3066 8.3066 9.2481 9.2481 k = 0.2297 0.7821 0.6537 ( 3740 PWs) bands (ev): 3.8918 3.8918 3.9083 3.9083 5.1552 5.1552 5.2157 5.2157 5.6011 5.6011 5.6413 5.6413 5.8277 5.8277 5.9095 5.9095 6.0099 6.0099 6.0382 6.0382 6.0606 6.0606 6.1117 6.1117 7.4534 7.4534 7.5054 7.5054 8.2973 8.2973 8.3104 8.3104 9.2712 9.2712 k = 0.2473 0.7821 0.6537 ( 3744 PWs) bands (ev): 3.8988 3.8988 3.9159 3.9159 5.1570 5.1570 5.2196 5.2196 5.6001 5.6001 5.6399 5.6399 5.8377 5.8377 5.9272 5.9272 6.0056 6.0056 6.0253 6.0253 6.0552 6.0552 6.1048 6.1048 7.4296 7.4296 7.4810 7.4810 8.3037 8.3037 8.3146 8.3146 9.2880 9.2880 k = 0.2650 0.7821 0.6537 ( 3750 PWs) bands (ev): 3.9068 3.9068 3.9244 3.9244 5.1560 5.1560 5.2199 5.2199 5.5999 5.5999 5.6393 5.6393 5.8450 5.8450 5.9422 5.9422 6.0015 6.0015 6.0125 6.0125 6.0527 6.0527 6.1006 6.1006 7.4113 7.4113 7.4623 7.4623 8.3103 8.3103 8.3191 8.3191 9.2980 9.2980 k = 0.2827 0.7821 0.6537 ( 3746 PWs) bands (ev): 3.9156 3.9156 3.9337 3.9337 5.1521 5.1521 5.2165 5.2165 5.6006 5.6006 5.6395 5.6395 5.8487 5.8487 5.9487 5.9487 5.9981 5.9981 6.0074 6.0074 6.0512 6.0512 6.0995 6.0995 7.3985 7.3985 7.4495 7.4495 8.3169 8.3169 8.3240 8.3240 9.3010 9.3010 k = 0.2827 0.7821 0.6537 ( 3746 PWs) bands (ev): 3.9156 3.9156 3.9337 3.9337 5.1521 5.1521 5.2165 5.2165 5.6006 5.6006 5.6395 5.6395 5.8487 5.8487 5.9487 5.9487 5.9981 5.9981 6.0074 6.0074 6.0512 6.0512 6.0995 6.0995 7.3985 7.3985 7.4495 7.4495 8.3169 8.3169 8.3240 8.3240 9.3010 9.3010 k = 0.2765 0.7651 0.6537 ( 3750 PWs) bands (ev): 3.8889 3.8889 3.9058 3.9058 5.1687 5.1687 5.2326 5.2326 5.5976 5.5976 5.6378 5.6378 5.8432 5.8432 5.9478 5.9478 6.0027 6.0027 6.0053 6.0053 6.0559 6.0559 6.0990 6.0990 7.4261 7.4261 7.4763 7.4763 8.2987 8.2987 8.3108 8.3108 9.3022 9.3022 k = 0.2704 0.7481 0.6537 ( 3746 PWs) bands (ev): 3.8649 3.8649 3.8806 3.8806 5.1861 5.1861 5.2494 5.2494 5.5951 5.5951 5.6366 5.6366 5.8378 5.8378 5.9450 5.9450 5.9965 5.9965 6.0086 6.0086 6.0622 6.0622 6.1007 6.1007 7.4492 7.4492 7.4979 7.4979 8.2839 8.2839 8.3007 8.3007 9.3020 9.3020 k = 0.2642 0.7311 0.6537 ( 3736 PWs) bands (ev): 3.8437 3.8437 3.8582 3.8582 5.2041 5.2041 5.2667 5.2667 5.5933 5.5933 5.6360 5.6360 5.8324 5.8324 5.9405 5.9405 5.9899 5.9899 6.0078 6.0078 6.0688 6.0688 6.1048 6.1048 7.4681 7.4681 7.5148 7.5148 8.2724 8.2724 8.2935 8.2935 9.2999 9.2999 k = 0.2581 0.7141 0.6537 ( 3732 PWs) bands (ev): 3.8252 3.8252 3.8385 3.8385 5.2227 5.2227 5.2845 5.2845 5.5920 5.5920 5.6361 5.6361 5.8270 5.8270 5.9342 5.9342 5.9834 5.9834 6.0033 6.0033 6.0751 6.0751 6.1104 6.1104 7.4831 7.4831 7.5276 7.5276 8.2638 8.2638 8.2889 8.2889 9.2952 9.2952 k = 0.2519 0.6971 0.6537 ( 3724 PWs) bands (ev): 3.8094 3.8094 3.8217 3.8217 5.2418 5.2418 5.3026 5.3026 5.5915 5.5915 5.6372 5.6372 5.8218 5.8218 5.9259 5.9259 5.9776 5.9776 5.9960 5.9960 6.0804 6.0804 6.1168 6.1168 7.4948 7.4948 7.5369 7.5369 8.2581 8.2581 8.2864 8.2864 9.2874 9.2874 k = 0.2458 0.6801 0.6537 ( 3724 PWs) bands (ev): 3.7965 3.7965 3.8076 3.8076 5.2613 5.2613 5.3210 5.3210 5.5918 5.5918 5.6392 5.6392 5.8166 5.8166 5.9156 5.9156 5.9726 5.9726 5.9864 5.9864 6.0847 6.0847 6.1230 6.1230 7.5036 7.5036 7.5434 7.5434 8.2546 8.2546 8.2855 8.2855 9.2758 9.2758 k = 0.2396 0.6631 0.6537 ( 3724 PWs) bands (ev): 3.7863 3.7863 3.7963 3.7963 5.2812 5.2812 5.3395 5.3395 5.5930 5.5930 5.6424 5.6424 5.8114 5.8114 5.9034 5.9034 5.9685 5.9685 5.9752 5.9752 6.0877 6.0877 6.1286 6.1286 7.5103 7.5103 7.5478 7.5478 8.2531 8.2531 8.2859 8.2859 9.2598 9.2598 k = 0.2335 0.6461 0.6537 ( 3728 PWs) bands (ev): 3.7788 3.7788 3.7877 3.7877 5.3013 5.3013 5.3579 5.3579 5.5951 5.5951 5.6468 5.6468 5.8060 5.8060 5.8895 5.8895 5.9627 5.9627 5.9650 5.9650 6.0895 6.0895 6.1333 6.1333 7.5153 7.5153 7.5508 7.5508 8.2531 8.2531 8.2872 8.2872 9.2390 9.2390 k = 0.2274 0.6291 0.6537 ( 3728 PWs) bands (ev): 3.7740 3.7740 3.7818 3.7818 5.3216 5.3216 5.3761 5.3761 5.5982 5.5982 5.6525 5.6525 5.8005 5.8005 5.8742 5.8742 5.9493 5.9493 5.9620 5.9620 6.0901 6.0901 6.1369 6.1369 7.5192 7.5192 7.5529 7.5529 8.2542 8.2542 8.2890 8.2890 9.2127 9.2127 k = 0.2212 0.6120 0.6537 ( 3728 PWs) bands (ev): 3.7718 3.7718 3.7786 3.7786 5.3416 5.3416 5.3938 5.3938 5.6025 5.6025 5.6597 5.6597 5.7945 5.7945 5.8577 5.8577 5.9354 5.9354 5.9592 5.9592 6.0896 6.0896 6.1391 6.1391 7.5226 7.5226 7.5546 7.5546 8.2559 8.2559 8.2910 8.2910 9.1807 9.1807 k = 0.2151 0.5950 0.6537 ( 3728 PWs) bands (ev): 3.7722 3.7722 3.7779 3.7779 5.3614 5.3614 5.4109 5.4109 5.6078 5.6078 5.6682 5.6682 5.7881 5.7881 5.8403 5.8403 5.9212 5.9212 5.9564 5.9564 6.0880 6.0880 6.1402 6.1402 7.5258 7.5258 7.5565 7.5565 8.2580 8.2580 8.2929 8.2929 9.1427 9.1427 k = 0.2089 0.5780 0.6537 ( 3736 PWs) bands (ev): 3.7751 3.7751 3.7798 3.7798 5.3806 5.3806 5.4271 5.4271 5.6141 5.6141 5.6777 5.6777 5.7814 5.7814 5.8223 5.8223 5.9072 5.9072 5.9534 5.9534 6.0857 6.0857 6.1399 6.1399 7.5292 7.5292 7.5587 7.5587 8.2600 8.2600 8.2945 8.2945 9.0987 9.0987 k = 0.2028 0.5610 0.6537 ( 3748 PWs) bands (ev): 3.7804 3.7804 3.7840 3.7840 5.3990 5.3990 5.4423 5.4423 5.6211 5.6211 5.6874 5.6874 5.7747 5.7747 5.8041 5.8041 5.8937 5.8937 5.9499 5.9499 6.0829 6.0829 6.1385 6.1385 7.5331 7.5331 7.5617 7.5617 8.2617 8.2617 8.2955 8.2955 9.0488 9.0488 k = 0.1966 0.5440 0.6537 ( 3744 PWs) bands (ev): 3.7879 3.7879 3.7905 3.7905 5.4164 5.4164 5.4564 5.4564 5.6286 5.6286 5.6954 5.6954 5.7699 5.7699 5.7864 5.7864 5.8812 5.8812 5.9459 5.9459 6.0798 6.0798 6.1361 6.1361 7.5378 7.5378 7.5656 7.5656 8.2627 8.2627 8.2958 8.2958 8.9935 8.9935 k = 0.1905 0.5270 0.6537 ( 3744 PWs) bands (ev): 3.7977 3.7977 3.7992 3.7992 5.4325 5.4325 5.4693 5.4693 5.6354 5.6354 5.6981 5.6981 5.7701 5.7701 5.7704 5.7704 5.8699 5.8699 5.9411 5.9411 6.0767 6.0767 6.1326 6.1326 7.5434 7.5434 7.5705 7.5705 8.2626 8.2626 8.2950 8.2950 8.9334 8.9334 k = 0.1843 0.5100 0.6537 ( 3740 PWs) bands (ev): 3.8094 3.8094 3.8100 3.8100 5.4471 5.4471 5.4811 5.4811 5.6399 5.6399 5.6928 5.6928 5.7580 5.7580 5.7778 5.7778 5.8598 5.8598 5.9352 5.9352 6.0740 6.0740 6.1284 6.1284 7.5502 7.5502 7.5767 7.5767 8.2610 8.2610 8.2927 8.2927 8.8694 8.8694 k = 0.1782 0.4930 0.6537 ( 3748 PWs) bands (ev): 3.8226 3.8226 3.8230 3.8230 5.4598 5.4598 5.4915 5.4915 5.6398 5.6398 5.6804 5.6804 5.7513 5.7513 5.7918 5.7918 5.8512 5.8512 5.9283 5.9283 6.0718 6.0718 6.1235 6.1235 7.5581 7.5581 7.5842 7.5842 8.2574 8.2574 8.2882 8.2882 8.8028 8.8028 k = 0.1721 0.4760 0.6537 ( 3748 PWs) bands (ev): 3.8370 3.8370 3.8383 3.8383 5.4703 5.4703 5.5007 5.5007 5.6340 5.6340 5.6639 5.6639 5.7519 5.7519 5.8087 5.8087 5.8445 5.8445 5.9206 5.9206 6.0704 6.0704 6.1181 6.1181 7.5674 7.5674 7.5929 7.5929 8.2512 8.2512 8.2809 8.2809 8.7352 8.7352 k = 0.1659 0.4590 0.6537 ( 3740 PWs) bands (ev): 3.8528 3.8528 3.8551 3.8551 5.4779 5.4779 5.5083 5.5083 5.6238 5.6238 5.6452 5.6452 5.7587 5.7587 5.8218 5.8218 5.8446 5.8446 5.9122 5.9122 6.0698 6.0698 6.1124 6.1124 7.5779 7.5779 7.6030 7.6030 8.2414 8.2414 8.2692 8.2692 8.6689 8.6689 k = 0.1598 0.4420 0.6537 ( 3736 PWs) bands (ev): 3.8701 3.8701 3.8733 3.8733 5.4815 5.4815 5.5139 5.5139 5.6125 5.6125 5.6258 5.6258 5.7689 5.7689 5.8212 5.8212 5.8601 5.8601 5.9040 5.9040 6.0700 6.0700 6.1066 6.1066 7.5897 7.5897 7.6143 7.6143 8.2271 8.2271 8.2512 8.2512 8.6067 8.6067 k = 0.1536 0.4250 0.6537 ( 3740 PWs) bands (ev): 3.8884 3.8884 3.8925 3.8925 5.4799 5.4799 5.5162 5.5162 5.6030 5.6030 5.6077 5.6077 5.7795 5.7795 5.8154 5.8154 5.8817 5.8817 5.8970 5.8970 6.0711 6.0711 6.1008 6.1008 7.6027 7.6027 7.6268 7.6268 8.2068 8.2068 8.2248 8.2248 8.5519 8.5519 k = 0.1475 0.4080 0.6537 ( 3740 PWs) bands (ev): 3.9077 3.9077 3.9126 3.9126 5.4720 5.4720 5.5131 5.5131 5.5935 5.5935 5.5977 5.5977 5.7875 5.7875 5.8086 5.8086 5.8933 5.8933 5.9046 5.9046 6.0729 6.0729 6.0952 6.0952 7.6168 7.6168 7.6403 7.6403 8.1794 8.1794 8.1879 8.1879 8.5074 8.5074 k = 0.1413 0.3910 0.6537 ( 3736 PWs) bands (ev): 3.9276 3.9276 3.9334 3.9334 5.4583 5.4583 5.5026 5.5026 5.5855 5.5855 5.5969 5.5969 5.7903 5.7903 5.8013 5.8013 5.8949 5.8949 5.9278 5.9278 6.0754 6.0754 6.0901 6.0901 7.6319 7.6319 7.6546 7.6546 8.1408 8.1408 8.1440 8.1440 8.4740 8.4740 k = 0.1352 0.3740 0.6537 ( 3740 PWs) bands (ev): 3.9479 3.9479 3.9545 3.9545 5.4402 5.4402 5.4855 5.4855 5.5833 5.5833 5.5997 5.5997 5.7866 5.7866 5.7937 5.7937 5.9025 5.9025 5.9506 5.9506 6.0786 6.0786 6.0855 6.0855 7.6477 7.6477 7.6691 7.6691 8.0861 8.0861 8.1009 8.1009 8.4504 8.4504 k = 0.1290 0.3570 0.6537 ( 3744 PWs) bands (ev): 3.9683 3.9683 3.9757 3.9757 5.4193 5.4193 5.4642 5.4642 5.5845 5.5845 5.6048 5.6048 5.7779 5.7779 5.7860 5.7860 5.9147 5.9147 5.9727 5.9727 6.0817 6.0817 6.0824 6.0824 7.6637 7.6637 7.6831 7.6831 8.0278 8.0278 8.0515 8.0515 8.4340 8.4340 k = 0.1229 0.3400 0.6537 ( 3744 PWs) bands (ev): 3.9886 3.9886 3.9966 3.9966 5.3969 5.3969 5.4408 5.4408 5.5873 5.5873 5.6113 5.6113 5.7659 5.7659 5.7784 5.7784 5.9295 5.9295 5.9934 5.9934 6.0792 6.0792 6.0867 6.0867 7.6792 7.6792 7.6952 7.6952 7.9700 7.9700 7.9986 7.9986 8.4224 8.4224 k = 0.1167 0.3230 0.6537 ( 3744 PWs) bands (ev): 4.0085 4.0085 4.0172 4.0172 5.3738 5.3738 5.4167 5.4167 5.5905 5.5905 5.6185 5.6185 5.7523 5.7523 5.7709 5.7709 5.9452 5.9452 6.0120 6.0120 6.0785 6.0785 6.0915 6.0915 7.6930 7.6930 7.7022 7.7022 7.9181 7.9181 7.9454 7.9454 8.4142 8.4142 k = 0.1106 0.3060 0.6537 ( 3740 PWs) bands (ev): 4.0278 4.0278 4.0369 4.0369 5.3508 5.3508 5.3923 5.3923 5.5934 5.5934 5.6258 5.6258 5.7382 5.7382 5.7639 5.7639 5.9610 5.9610 6.0272 6.0272 6.0808 6.0808 6.0968 6.0968 7.6987 7.6987 7.7019 7.7019 7.8789 7.8789 7.8969 7.8969 8.4081 8.4081 k = 0.1045 0.2890 0.6537 ( 3740 PWs) bands (ev): 4.0461 4.0461 4.0557 4.0557 5.3281 5.3281 5.3684 5.3684 5.5958 5.5958 5.6327 5.6327 5.7244 5.7244 5.7576 5.7576 5.9760 5.9760 6.0375 6.0375 6.0873 6.0873 6.1026 6.1026 7.6786 7.6786 7.7003 7.7003 7.8592 7.8592 7.8601 7.8601 8.4036 8.4036 k = 0.0983 0.2720 0.6537 ( 3742 PWs) bands (ev): 4.0633 4.0633 4.0732 4.0732 5.3063 5.3063 5.3450 5.3450 5.5972 5.5972 5.6384 5.6384 5.7120 5.7120 5.7523 5.7523 5.9900 5.9900 6.0429 6.0429 6.0979 6.0979 6.1089 6.1089 7.6441 7.6441 7.6814 7.6814 7.8428 7.8428 7.8576 7.8576 8.4004 8.4004 k = 0.0922 0.2550 0.6537 ( 3734 PWs) bands (ev): 4.0791 4.0791 4.0892 4.0892 5.2855 5.2855 5.3225 5.3225 5.5977 5.5977 5.6417 5.6417 5.7025 5.7025 5.7482 5.7482 6.0026 6.0026 6.0452 6.0452 6.1105 6.1105 6.1157 6.1157 7.6029 7.6029 7.6475 7.6475 7.8433 7.8433 7.8664 7.8664 8.3981 8.3981 k = 0.0860 0.2380 0.6537 ( 3742 PWs) bands (ev): 4.0933 4.0933 4.1035 4.1035 5.2659 5.2659 5.3011 5.3011 5.5971 5.5971 5.6410 5.6410 5.6975 5.6975 5.7453 5.7453 6.0136 6.0136 6.0462 6.0462 6.1228 6.1228 6.1235 6.1235 7.5608 7.5608 7.6071 7.6071 7.8534 7.8534 7.8801 7.8801 8.3968 8.3968 k = 0.0799 0.2210 0.6537 ( 3742 PWs) bands (ev): 4.1060 4.1060 4.1160 4.1160 5.2477 5.2477 5.2810 5.2810 5.5956 5.5956 5.6360 5.6360 5.6975 5.6975 5.7438 5.7438 6.0231 6.0231 6.0466 6.0466 6.1302 6.1302 6.1359 6.1359 7.5205 7.5205 7.5659 7.5659 7.8677 7.8677 7.8956 7.8956 8.3963 8.3963 k = 0.0737 0.2040 0.6537 ( 3734 PWs) bands (ev): 4.1168 4.1168 4.1267 4.1267 5.2311 5.2311 5.2622 5.2622 5.5933 5.5933 5.6282 5.6282 5.7012 5.7012 5.7435 5.7435 6.0311 6.0311 6.0468 6.0468 6.1377 6.1377 6.1473 6.1473 7.4833 7.4833 7.5265 7.5265 7.8834 7.8834 7.9115 7.9115 8.3966 8.3966 k = 0.0676 0.1870 0.6537 ( 3730 PWs) bands (ev): 4.1260 4.1260 4.1355 4.1355 5.2161 5.2161 5.2449 5.2449 5.5905 5.5905 5.6194 5.6194 5.7067 5.7067 5.7442 5.7442 6.0377 6.0377 6.0470 6.0470 6.1450 6.1450 6.1573 6.1573 7.4499 7.4499 7.4902 7.4902 7.8993 7.8993 7.9270 7.9270 8.3978 8.3978 k = 0.0614 0.1700 0.6537 ( 3730 PWs) bands (ev): 4.1335 4.1335 4.1425 4.1425 5.2028 5.2028 5.2292 5.2292 5.5874 5.5874 5.6107 5.6107 5.7130 5.7130 5.7456 5.7456 6.0430 6.0430 6.0473 6.0473 6.1520 6.1520 6.1660 6.1660 7.4204 7.4204 7.4573 7.4573 7.9147 7.9147 7.9414 7.9414 8.3997 8.3997 k = 0.0553 0.1530 0.6537 ( 3730 PWs) bands (ev): 4.1393 4.1393 4.1477 4.1477 5.1912 5.1912 5.2149 5.2149 5.5843 5.5843 5.6025 5.6025 5.7195 5.7195 5.7476 5.7476 6.0472 6.0472 6.0477 6.0477 6.1585 6.1585 6.1733 6.1733 7.3949 7.3949 7.4282 7.4282 7.9290 7.9290 7.9545 7.9545 8.4025 8.4025 k = 0.0492 0.1360 0.6537 ( 3734 PWs) bands (ev): 4.1438 4.1438 4.1515 4.1515 5.1812 5.1812 5.2022 5.2022 5.5813 5.5813 5.5953 5.5953 5.7259 5.7259 5.7497 5.7497 6.0482 6.0482 6.0505 6.0505 6.1645 6.1645 6.1793 6.1793 7.3731 7.3731 7.4028 7.4028 7.9422 7.9422 7.9659 7.9659 8.4060 8.4060 k = 0.0430 0.1190 0.6537 ( 3730 PWs) bands (ev): 4.1471 4.1471 4.1539 4.1539 5.1727 5.1727 5.1911 5.1911 5.5785 5.5785 5.5891 5.5891 5.7319 5.7319 5.7521 5.7521 6.0489 6.0489 6.0530 6.0530 6.1699 6.1699 6.1840 6.1840 7.3550 7.3550 7.3809 7.3809 7.9540 7.9540 7.9755 7.9755 8.4100 8.4100 k = 0.0369 0.1020 0.6537 ( 3730 PWs) bands (ev): 4.1493 4.1493 4.1553 4.1553 5.1657 5.1657 5.1814 5.1814 5.5762 5.5762 5.5840 5.5840 5.7376 5.7376 5.7542 5.7542 6.0496 6.0496 6.0547 6.0547 6.1746 6.1746 6.1876 6.1876 7.3403 7.3403 7.3624 7.3624 7.9643 7.9643 7.9833 7.9833 8.4144 8.4144 k = 0.0307 0.0850 0.6537 ( 3738 PWs) bands (ev): 4.1508 4.1508 4.1558 4.1558 5.1601 5.1601 5.1731 5.1731 5.5741 5.5741 5.5797 5.5797 5.7426 5.7426 5.7561 5.7561 6.0505 6.0505 6.0559 6.0559 6.1787 6.1787 6.1901 6.1901 7.3287 7.3287 7.3471 7.3471 7.9731 7.9731 7.9894 7.9894 8.4190 8.4190 k = 0.0246 0.0680 0.6537 ( 3726 PWs) bands (ev): 4.1517 4.1517 4.1558 4.1558 5.1559 5.1559 5.1663 5.1663 5.5726 5.5726 5.5764 5.5764 5.7472 5.7472 5.7577 5.7577 6.0515 6.0515 6.0565 6.0565 6.1823 6.1823 6.1918 6.1918 7.3200 7.3200 7.3346 7.3346 7.9805 7.9805 7.9939 7.9939 8.4236 8.4236 k = 0.0184 0.0510 0.6537 ( 3726 PWs) bands (ev): 4.1523 4.1523 4.1553 4.1553 5.1530 5.1530 5.1607 5.1607 5.5714 5.5714 5.5740 5.5740 5.7510 5.7510 5.7587 5.7587 6.0525 6.0525 6.0567 6.0567 6.1853 6.1853 6.1926 6.1926 7.3139 7.3139 7.3248 7.3248 7.9866 7.9866 7.9967 7.9967 8.4279 8.4279 k = 0.0123 0.0340 0.6537 ( 3720 PWs) bands (ev): 4.1527 4.1527 4.1548 4.1548 5.1513 5.1513 5.1564 5.1564 5.5707 5.5707 5.5722 5.5722 5.7541 5.7541 5.7592 5.7592 6.0535 6.0535 6.0565 6.0565 6.1878 6.1878 6.1927 6.1927 7.3102 7.3102 7.3174 7.3174 7.9914 7.9914 7.9982 7.9982 8.4318 8.4318 k = 0.0061 0.0170 0.6537 ( 3716 PWs) bands (ev): 4.1531 4.1531 4.1542 4.1542 5.1508 5.1508 5.1533 5.1533 5.5704 5.5704 5.5711 5.5711 5.7565 5.7565 5.7590 5.7590 6.0545 6.0545 6.0561 6.0561 6.1897 6.1897 6.1923 6.1923 7.3088 7.3088 7.3124 7.3124 7.9949 7.9949 7.9983 7.9983 8.4351 8.4351 k = 0.0000 0.0000 0.6537 ( 3730 PWs) bands (ev): 4.1536 4.1536 4.1536 4.1536 5.1514 5.1514 5.1514 5.1514 5.5705 5.5705 5.5705 5.5705 5.7581 5.7581 5.7581 5.7581 6.0553 6.0553 6.0553 6.0553 6.1912 6.1912 6.1912 6.1912 7.3095 7.3095 7.3095 7.3095 7.9972 7.9972 7.9972 7.9972 8.4377 8.4377 k = 0.0000 0.0000 0.6537 ( 3730 PWs) bands (ev): 4.1536 4.1536 4.1536 4.1536 5.1514 5.1514 5.1514 5.1514 5.5705 5.5705 5.5705 5.5705 5.7581 5.7581 5.7581 5.7581 6.0553 6.0553 6.0553 6.0553 6.1912 6.1912 6.1912 6.1912 7.3095 7.3095 7.3095 7.3095 7.9972 7.9972 7.9972 7.9972 8.4377 8.4377 k = 0.0000 0.0000 0.6355 ( 3726 PWs) bands (ev): 4.0872 4.0872 4.2137 4.2137 5.1195 5.1195 5.1851 5.1851 5.5617 5.5617 5.5780 5.5780 5.7549 5.7549 5.7599 5.7599 6.0348 6.0348 6.0746 6.0746 6.1684 6.1684 6.2186 6.2186 7.2376 7.2376 7.3809 7.3809 7.9630 7.9630 8.0369 8.0369 8.4163 8.4163 k = 0.0000 0.0000 0.6174 ( 3724 PWs) bands (ev): 4.0153 4.0153 4.2668 4.2668 5.0895 5.0895 5.2201 5.2201 5.5518 5.5518 5.5842 5.5842 5.7509 5.7509 5.7599 5.7599 6.0146 6.0146 6.0902 6.0902 6.1513 6.1513 6.2503 6.2503 7.1657 7.1657 7.4516 7.4516 7.9347 7.9347 8.0815 8.0815 8.3956 8.3956 k = 0.0000 0.0000 0.5992 ( 3730 PWs) bands (ev): 3.9390 3.9390 4.3121 4.3121 5.0617 5.0617 5.2559 5.2559 5.5410 5.5410 5.5889 5.5889 5.7461 5.7461 5.7575 5.7575 5.9958 5.9958 6.0969 6.0969 6.1439 6.1439 6.2860 6.2860 7.0945 7.0945 7.5212 7.5212 7.9128 7.9128 8.1305 8.1305 8.3758 8.3758 k = 0.0000 0.0000 0.5811 ( 3734 PWs) bands (ev): 3.8589 3.8589 4.3492 4.3492 5.0360 5.0360 5.2918 5.2918 5.5299 5.5299 5.5920 5.5920 5.7409 5.7409 5.7523 5.7523 5.9792 5.9792 6.0923 6.0923 6.1479 6.1479 6.3256 6.3256 7.0253 7.0253 7.5896 7.5896 7.8979 7.8979 8.1835 8.1835 8.3571 8.3571 k = 0.0000 0.0000 0.5629 ( 3734 PWs) bands (ev): 3.7759 3.7759 4.3780 4.3780 5.0125 5.0125 5.3264 5.3264 5.5193 5.5193 5.5934 5.5934 5.7353 5.7353 5.7439 5.7439 5.9656 5.9656 6.0827 6.0827 6.1559 6.1559 6.3676 6.3676 6.9599 6.9599 7.6567 7.6567 7.8901 7.8901 8.2397 8.2397 8.3399 8.3399 k = 0.0000 0.0000 0.5447 ( 3732 PWs) bands (ev): 3.6908 3.6908 4.3984 4.3984 4.9909 4.9909 5.3572 5.3572 5.5116 5.5116 5.5932 5.5932 5.7284 5.7284 5.7332 5.7332 5.9553 5.9553 6.0730 6.0730 6.1628 6.1628 6.4095 6.4095 6.9013 6.9013 7.7225 7.7225 7.8899 7.8899 8.2977 8.2977 8.3256 8.3256 k = 0.0000 0.0000 0.5266 ( 3734 PWs) bands (ev): 3.6041 3.6041 4.4109 4.4109 4.9709 4.9709 5.3797 5.3797 5.5108 5.5108 5.5912 5.5912 5.7160 5.7160 5.7247 5.7247 5.9481 5.9481 6.0642 6.0642 6.1669 6.1669 6.4460 6.4460 6.8553 6.8553 7.7870 7.7870 7.8975 7.8975 8.3087 8.3087 8.3625 8.3625 k = 0.0000 0.0000 0.5084 ( 3732 PWs) bands (ev): 3.5166 3.5166 4.4163 4.4163 4.9521 4.9521 5.3883 5.3883 5.5216 5.5216 5.5878 5.5878 5.6998 5.6998 5.7176 5.7176 5.9436 5.9436 6.0569 6.0569 6.1676 6.1676 6.4682 6.4682 6.8308 6.8308 7.8498 7.8498 7.9131 7.9131 8.2972 8.2972 8.4255 8.4255 k = 0.0000 0.0000 0.4903 ( 3732 PWs) bands (ev): 3.4287 3.4287 4.4152 4.4152 4.9341 4.9341 5.3830 5.3830 5.5414 5.5414 5.5842 5.5842 5.6832 5.6832 5.7100 5.7100 5.9411 5.9411 6.0509 6.0509 6.1649 6.1649 6.4675 6.4675 6.8368 6.8368 7.9097 7.9097 7.9379 7.9379 8.2873 8.2873 8.4893 8.4893 k = 0.0000 0.0000 0.4721 ( 3728 PWs) bands (ev): 3.3409 3.3409 4.4086 4.4086 4.9165 4.9165 5.3688 5.3688 5.5557 5.5557 5.5869 5.5869 5.6702 5.6702 5.7015 5.7015 5.9401 5.9401 6.0462 6.0462 6.1588 6.1588 6.4446 6.4446 6.8726 6.8726 7.9579 7.9579 7.9806 7.9806 8.2796 8.2796 8.5509 8.5509 k = 0.0000 0.0000 0.4539 ( 3721 PWs) bands (ev): 3.2538 3.2538 4.3973 4.3973 4.8990 4.8990 5.3497 5.3497 5.5520 5.5520 5.5945 5.5945 5.6705 5.6705 5.6923 5.6923 5.9400 5.9400 6.0426 6.0426 6.1496 6.1496 6.4085 6.4085 6.9293 6.9293 7.9977 7.9977 8.0375 8.0375 8.2742 8.2742 8.6029 8.6029 k = 0.0000 0.0000 0.4358 ( 3721 PWs) bands (ev): 3.1675 3.1675 4.3820 4.3820 4.8814 4.8814 5.3277 5.3277 5.5403 5.5403 5.5876 5.5876 5.6797 5.6797 5.6946 5.6946 5.9405 5.9405 6.0398 6.0398 6.1378 6.1378 6.3675 6.3675 6.9985 6.9985 8.0417 8.0417 8.0955 8.0955 8.2711 8.2711 8.6368 8.6368 k = 0.0000 0.0000 0.4176 ( 3725 PWs) bands (ev): 3.0826 3.0826 4.3634 4.3634 4.8637 4.8637 5.3037 5.3037 5.5250 5.5250 5.5702 5.5702 5.6694 5.6694 5.7270 5.7270 5.9413 5.9413 6.0375 6.0375 6.1241 6.1241 6.3267 6.3267 7.0748 7.0748 8.0912 8.0912 8.1526 8.1526 8.2708 8.2708 8.6582 8.6582 k = 0.0000 0.0000 0.3995 ( 3735 PWs) bands (ev): 2.9993 2.9993 4.3420 4.3420 4.8461 4.8461 5.2784 5.2784 5.5075 5.5075 5.5480 5.5480 5.6580 5.6580 5.7639 5.7639 5.9420 5.9420 6.0350 6.0350 6.1094 6.1094 6.2887 6.2887 7.1551 7.1551 8.1462 8.1462 8.2074 8.2074 8.2743 8.2743 8.6746 8.6746 k = 0.0000 0.0000 0.3813 ( 3735 PWs) bands (ev): 2.9179 2.9179 4.3182 4.3182 4.8287 4.8287 5.2523 5.2523 5.4884 5.4884 5.5224 5.5224 5.6468 5.6468 5.8018 5.8018 5.9427 5.9427 6.0313 6.0313 6.0952 6.0952 6.2550 6.2550 7.2373 7.2373 8.2061 8.2061 8.2528 8.2528 8.2885 8.2885 8.6889 8.6889 k = 0.0000 0.0000 0.3632 ( 3727 PWs) bands (ev): 2.8388 2.8388 4.2923 4.2923 4.8117 4.8117 5.2256 5.2256 5.4682 5.4682 5.4939 5.4939 5.6364 5.6364 5.8391 5.8391 5.9432 5.9432 6.0252 6.0252 6.0836 6.0836 6.2260 6.2260 7.3200 7.3200 8.2680 8.2680 8.2745 8.2745 8.3298 8.3298 8.7021 8.7021 k = 0.0000 0.0000 0.3450 ( 3735 PWs) bands (ev): 2.7620 2.7620 4.2647 4.2647 4.7955 4.7955 5.1987 5.1987 5.4462 5.4462 5.4638 5.4638 5.6270 5.6270 5.8743 5.8743 5.9432 5.9432 6.0164 6.0164 6.0763 6.0763 6.2015 6.2015 7.4019 7.4019 8.2818 8.2818 8.3395 8.3395 8.3807 8.3807 8.7149 8.7149 k = 0.0000 0.0000 0.3268 ( 3735 PWs) bands (ev): 2.6880 2.6880 4.2356 4.2356 4.7802 4.7802 5.1718 5.1718 5.4186 5.4186 5.4368 5.4368 5.6187 5.6187 5.9049 5.9049 5.9422 5.9422 6.0080 6.0080 6.0731 6.0731 6.1814 6.1814 7.4821 7.4821 8.2924 8.2924 8.4112 8.4112 8.4318 8.4318 8.7279 8.7279 k = 0.0000 0.0000 0.3087 ( 3739 PWs) bands (ev): 2.6168 2.6168 4.2053 4.2053 4.7663 4.7663 5.1450 5.1450 5.3840 5.3840 5.4153 5.4153 5.6115 5.6115 5.9235 5.9235 5.9412 5.9412 6.0076 6.0076 6.0727 6.0727 6.1651 6.1651 7.5598 7.5598 8.3042 8.3042 8.4790 8.4790 8.4882 8.4882 8.7417 8.7417 k = 0.0000 0.0000 0.2905 ( 3741 PWs) bands (ev): 2.5486 2.5486 4.1742 4.1742 4.7537 4.7537 5.1186 5.1186 5.3464 5.3464 5.3961 5.3961 5.6055 5.6055 5.9197 5.9197 5.9450 5.9450 6.0214 6.0214 6.0739 6.0739 6.1524 6.1524 7.6343 7.6343 8.3172 8.3172 8.5262 8.5262 8.5650 8.5650 8.7569 8.7569 k = 0.0000 0.0000 0.2724 ( 3741 PWs) bands (ev): 2.4838 2.4838 4.1425 4.1425 4.7428 4.7428 5.0929 5.0929 5.3076 5.3076 5.3783 5.3783 5.6004 5.6004 5.9049 5.9049 5.9477 5.9477 6.0441 6.0441 6.0761 6.0761 6.1434 6.1434 7.7050 7.7050 8.3312 8.3312 8.5685 8.5685 8.6448 8.6448 8.7746 8.7746 k = 0.0000 0.0000 0.2542 ( 3747 PWs) bands (ev): 2.4223 2.4223 4.1107 4.1107 4.7337 4.7337 5.0679 5.0679 5.2685 5.2685 5.3616 5.3616 5.5964 5.5964 5.8866 5.8866 5.9490 5.9490 6.0663 6.0663 6.0798 6.0798 6.1393 6.1393 7.7717 7.7717 8.3459 8.3459 8.6054 8.6054 8.7262 8.7262 8.7958 8.7958 k = 0.0000 0.0000 0.2361 ( 3755 PWs) bands (ev): 2.3645 2.3645 4.0790 4.0790 4.7263 4.7263 5.0439 5.0439 5.2297 5.2297 5.3460 5.3460 5.5933 5.5933 5.8669 5.8669 5.9498 5.9498 6.0779 6.0779 6.0882 6.0882 6.1433 6.1433 7.8341 7.8341 8.3608 8.3608 8.6361 8.6361 8.8087 8.8087 8.8215 8.8215 k = 0.0000 0.0000 0.2179 ( 3747 PWs) bands (ev): 2.3103 2.3103 4.0479 4.0479 4.7209 4.7209 5.0210 5.0210 5.1918 5.1918 5.3315 5.3315 5.5912 5.5912 5.8469 5.8469 5.9505 5.9505 6.0819 6.0819 6.0945 6.0945 6.1577 6.1577 7.8922 7.8922 8.3754 8.3754 8.6603 8.6603 8.8513 8.8513 8.8919 8.8919 k = 0.0000 0.0000 0.1997 ( 3751 PWs) bands (ev): 2.2600 2.2600 4.0177 4.0177 4.7174 4.7174 4.9993 4.9993 5.1549 5.1549 5.3180 5.3180 5.5899 5.5899 5.8269 5.8269 5.9510 5.9510 6.0848 6.0848 6.0953 6.0953 6.1783 6.1783 7.9460 7.9460 8.3893 8.3893 8.6788 8.6788 8.8845 8.8845 8.9748 8.9748 k = 0.0000 0.0000 0.1816 ( 3755 PWs) bands (ev): 2.2137 2.2137 3.9888 3.9888 4.7158 4.7158 4.9791 4.9791 5.1193 5.1193 5.3058 5.3058 5.5895 5.5895 5.8074 5.8074 5.9515 5.9515 6.0874 6.0874 6.0942 6.0942 6.2002 6.2002 7.9956 7.9956 8.4017 8.4017 8.6927 8.6927 8.9194 8.9194 9.0569 9.0569 k = 0.0000 0.0000 0.1634 ( 3759 PWs) bands (ev): 2.1714 2.1714 3.9615 3.9615 4.7160 4.7160 4.9603 4.9603 5.0853 5.0853 5.2947 5.2947 5.5901 5.5901 5.7885 5.7885 5.9520 5.9520 6.0894 6.0894 6.0930 6.0930 6.2214 6.2214 8.0414 8.0414 8.4122 8.4122 8.7033 8.7033 8.9546 8.9546 9.1373 9.1373 k = 0.0000 0.0000 0.1453 ( 3763 PWs) bands (ev): 2.1334 2.1334 3.9363 3.9363 4.7180 4.7180 4.9431 4.9431 5.0530 5.0530 5.2847 5.2847 5.5916 5.5916 5.7703 5.7703 5.9524 5.9524 6.0896 6.0896 6.0934 6.0934 6.2411 6.2411 8.0834 8.0834 8.4206 8.4206 8.7114 8.7114 8.9889 8.9889 9.2152 9.2152 k = 0.0000 0.0000 0.1271 ( 3759 PWs) bands (ev): 2.0996 2.0996 3.9133 3.9133 4.7216 4.7216 4.9276 4.9276 5.0228 5.0228 5.2759 5.2759 5.5939 5.5939 5.7531 5.7531 5.9528 5.9528 6.0885 6.0885 6.0950 6.0950 6.2590 6.2590 8.1219 8.1219 8.4264 8.4264 8.7176 8.7176 9.0211 9.0211 9.2893 9.2893 k = 0.0000 0.0000 0.1089 ( 3751 PWs) bands (ev): 2.0701 2.0701 3.8928 3.8928 4.7268 4.7268 4.9138 4.9138 4.9948 4.9948 5.2684 5.2684 5.5970 5.5970 5.7369 5.7369 5.9531 5.9531 6.0874 6.0874 6.0967 6.0967 6.2747 6.2747 8.1570 8.1570 8.4295 8.4295 8.7225 8.7225 9.0506 9.0506 9.3585 9.3585 k = 0.0000 0.0000 0.0908 ( 3749 PWs) bands (ev): 2.0451 2.0451 3.8751 3.8751 4.7332 4.7332 4.9017 4.9017 4.9693 4.9693 5.2619 5.2619 5.6009 5.6009 5.7218 5.7218 5.9534 5.9534 6.0865 6.0865 6.0982 6.0982 6.2881 6.2881 8.1886 8.1886 8.4301 8.4301 8.7263 8.7263 9.0767 9.0767 9.4212 9.4212 k = 0.0000 0.0000 0.0726 ( 3749 PWs) bands (ev): 2.0245 2.0245 3.8603 3.8603 4.7405 4.7405 4.8913 4.8913 4.9468 4.9468 5.2567 5.2567 5.6053 5.6053 5.7081 5.7081 5.9537 5.9537 6.0858 6.0858 6.0994 6.0994 6.2992 6.2992 8.2165 8.2165 8.4284 8.4284 8.7291 8.7291 9.0988 9.0988 9.4760 9.4760 k = 0.0000 0.0000 0.0545 ( 3753 PWs) bands (ev): 2.0085 2.0085 3.8487 3.8487 4.7482 4.7482 4.8823 4.8823 4.9281 4.9281 5.2526 5.2526 5.6101 5.6101 5.6962 5.6962 5.9539 5.9539 6.0852 6.0852 6.1004 6.1004 6.3079 6.3079 8.2401 8.2401 8.4249 8.4249 8.7312 8.7312 9.1165 9.1165 9.5211 9.5211 k = 0.0000 0.0000 0.0363 ( 3769 PWs) bands (ev): 1.9970 1.9970 3.8403 3.8403 4.7553 4.7553 4.8749 4.8749 4.9140 4.9140 5.2496 5.2496 5.6146 5.6146 5.6864 5.6864 5.9540 5.9540 6.0848 6.0848 6.1011 6.1011 6.3140 6.3140 8.2586 8.2586 8.4208 8.4208 8.7326 8.7326 9.1294 9.1294 9.5548 9.5548 k = 0.0000 0.0000 0.0182 ( 3769 PWs) bands (ev): 1.9901 1.9901 3.8352 3.8352 4.7606 4.7606 4.8695 4.8695 4.9055 4.9055 5.2478 5.2478 5.6181 5.6181 5.6797 5.6797 5.9541 5.9541 6.0845 6.0845 6.1016 6.1016 6.3178 6.3178 8.2707 8.2707 8.4173 8.4173 8.7334 8.7334 9.1372 9.1372 9.5757 9.5757 k = 0.0000 0.0000 0.0000 ( 3757 PWs) bands (ev): 1.9878 1.9878 3.8335 3.8335 4.7626 4.7626 4.8675 4.8675 4.9027 4.9027 5.2472 5.2472 5.6196 5.6196 5.6773 5.6773 5.9541 5.9541 6.0845 6.0845 6.1018 6.1018 6.3190 6.3190 8.2749 8.2749 8.4160 8.4160 8.7337 8.7337 9.1398 9.1398 9.5828 9.5828 k = 0.0000 0.0000 0.0000 ( 3757 PWs) bands (ev): 1.9878 1.9878 3.8335 3.8335 4.7626 4.7626 4.8675 4.8675 4.9027 4.9027 5.2472 5.2472 5.6196 5.6196 5.6773 5.6773 5.9541 5.9541 6.0845 6.0845 6.1018 6.1018 6.3190 6.3190 8.2749 8.2749 8.4160 8.4160 8.7337 8.7337 9.1398 9.1398 9.5828 9.5828 k =-0.0167 0.0060 0.0000 ( 3761 PWs) bands (ev): 1.9899 1.9899 3.8345 3.8345 4.7591 4.7591 4.8694 4.8694 4.9039 4.9039 5.2467 5.2467 5.6200 5.6200 5.6758 5.6758 5.9541 5.9541 6.0830 6.0830 6.1038 6.1038 6.3186 6.3186 8.2723 8.2723 8.4167 8.4167 8.7365 8.7365 9.1373 9.1373 9.5808 9.5808 k =-0.0333 0.0120 0.0000 ( 3765 PWs) bands (ev): 1.9963 1.9963 3.8376 3.8376 4.7494 4.7494 4.8744 4.8744 4.9075 4.9075 5.2453 5.2453 5.6212 5.6212 5.6714 5.6714 5.9539 5.9539 6.0797 6.0797 6.1085 6.1085 6.3173 6.3173 8.2650 8.2650 8.4191 8.4191 8.7444 8.7444 9.1301 9.1301 9.5755 9.5755 k =-0.0500 0.0181 0.0000 ( 3763 PWs) bands (ev): 2.0070 2.0070 3.8426 3.8426 4.7352 4.7352 4.8812 4.8812 4.9130 4.9130 5.2430 5.2430 5.6232 5.6232 5.6642 5.6642 5.9535 5.9535 6.0763 6.0763 6.1145 6.1145 6.3151 6.3151 8.2535 8.2535 8.4229 8.4229 8.7557 8.7557 9.1193 9.1193 9.5688 9.5688 k =-0.0667 0.0241 0.0000 ( 3769 PWs) bands (ev): 2.0218 2.0218 3.8495 3.8495 4.7178 4.7178 4.8891 4.8891 4.9199 4.9199 5.2399 5.2399 5.6260 5.6260 5.6543 5.6543 5.9528 5.9528 6.0731 6.0731 6.1209 6.1209 6.3121 6.3121 8.2389 8.2389 8.4280 8.4280 8.7674 8.7674 9.1070 9.1070 9.5624 9.5624 k =-0.0833 0.0301 0.0000 ( 3767 PWs) bands (ev): 2.0407 2.0407 3.8582 3.8582 4.6986 4.6986 4.8975 4.8975 4.9280 4.9280 5.2359 5.2359 5.6293 5.6293 5.6422 5.6422 5.9519 5.9519 6.0703 6.0703 6.1275 6.1275 6.3083 6.3083 8.2221 8.2221 8.4344 8.4344 8.7755 8.7755 9.0966 9.0966 9.5576 9.5576 k =-0.1000 0.0361 0.0000 ( 3765 PWs) bands (ev): 2.0638 2.0638 3.8685 3.8685 4.6781 4.6781 4.9059 4.9059 4.9371 4.9371 5.2313 5.2313 5.6268 5.6268 5.6345 5.6345 5.9506 5.9506 6.0680 6.0680 6.1341 6.1341 6.3037 6.3037 8.2038 8.2038 8.4418 8.4418 8.7754 8.7754 9.0922 9.0922 9.5550 9.5550 k =-0.1167 0.0422 0.0000 ( 3767 PWs) bands (ev): 2.0908 2.0908 3.8802 3.8802 4.6569 4.6569 4.9137 4.9137 4.9476 4.9476 5.2260 5.2260 5.6110 5.6110 5.6386 5.6386 5.9488 5.9488 6.0659 6.0659 6.1405 6.1405 6.2984 6.2984 8.1846 8.1846 8.4500 8.4500 8.7630 8.7630 9.0975 9.0975 9.5549 9.5549 k =-0.1333 0.0482 0.0000 ( 3771 PWs) bands (ev): 2.1217 2.1217 3.8930 3.8930 4.6357 4.6357 4.9201 4.9201 4.9599 4.9599 5.2203 5.2203 5.5932 5.5932 5.6437 5.6437 5.9465 5.9465 6.0640 6.0640 6.1466 6.1466 6.2925 6.2925 8.1649 8.1649 8.4588 8.4588 8.7373 8.7373 9.1134 9.1134 9.5576 9.5576 k =-0.1500 0.0542 0.0000 ( 3779 PWs) bands (ev): 2.1563 2.1563 3.9066 3.9066 4.6147 4.6147 4.9248 4.9248 4.9742 4.9742 5.2142 5.2142 5.5741 5.5741 5.6491 5.6491 5.9436 5.9436 6.0621 6.0621 6.1524 6.1524 6.2859 6.2859 8.1450 8.1450 8.4678 8.4678 8.7004 8.7004 9.1379 9.1379 9.5630 9.5630 k =-0.1667 0.0602 0.0000 ( 3781 PWs) bands (ev): 2.1945 2.1945 3.9207 3.9207 4.5945 4.5945 4.9280 4.9280 4.9906 4.9906 5.2077 5.2077 5.5541 5.5541 5.6548 5.6548 5.9400 5.9400 6.0600 6.0600 6.1577 6.1577 6.2788 6.2788 8.1248 8.1248 8.4762 8.4762 8.6557 8.6557 9.1679 9.1679 9.5708 9.5708 k =-0.1833 0.0663 0.0000 ( 3777 PWs) bands (ev): 2.2361 2.2361 3.9347 3.9347 4.5754 4.5754 4.9298 4.9298 5.0087 5.0087 5.2011 5.2011 5.5334 5.5334 5.6607 5.6607 5.9356 5.9356 6.0576 6.0576 6.1624 6.1624 6.2713 6.2713 8.1043 8.1043 8.4824 8.4824 8.6077 8.6077 9.2003 9.2003 9.5809 9.5809 k =-0.2000 0.0723 0.0000 ( 3775 PWs) bands (ev): 2.2810 2.2810 3.9483 3.9483 4.5579 4.5579 4.9305 4.9305 5.0283 5.0283 5.1944 5.1944 5.5122 5.5122 5.6667 5.6667 5.9302 5.9302 6.0551 6.0551 6.1665 6.1665 6.2635 6.2635 8.0833 8.0833 8.4810 8.4810 8.5642 8.5642 9.2325 9.2325 9.5931 9.5931 k =-0.2167 0.0783 0.0000 ( 3779 PWs) bands (ev): 2.3289 2.3289 3.9609 3.9609 4.5424 4.5424 4.9303 4.9303 5.0491 5.0491 5.1876 5.1876 5.4908 5.4908 5.6728 5.6728 5.9236 5.9236 6.0521 6.0521 6.1697 6.1697 6.2554 6.2554 8.0613 8.0613 8.4580 8.4580 8.5410 8.5410 9.2619 9.2619 9.6069 9.6069 k =-0.2333 0.0843 0.0000 ( 3779 PWs) bands (ev): 2.3795 2.3795 3.9720 3.9720 4.5291 4.5291 4.9296 4.9296 5.0710 5.0710 5.1809 5.1809 5.4694 5.4694 5.6788 5.6788 5.9156 5.9156 6.0490 6.0490 6.1720 6.1720 6.2474 6.2474 8.0377 8.0377 8.4147 8.4147 8.5386 8.5386 9.2864 9.2864 9.6221 9.6221 k =-0.2500 0.0904 0.0000 ( 3771 PWs) bands (ev): 2.4325 2.4325 3.9809 3.9809 4.5186 4.5186 4.9285 4.9285 5.0937 5.0937 5.1744 5.1744 5.4484 5.4484 5.6848 5.6848 5.9061 5.9061 6.0457 6.0457 6.1732 6.1732 6.2395 6.2395 8.0119 8.0119 8.3671 8.3671 8.5429 8.5429 9.3034 9.3034 9.6383 9.6383 k =-0.2667 0.0964 0.0000 ( 3759 PWs) bands (ev): 2.4877 2.4877 3.9872 3.9872 4.5108 4.5108 4.9272 4.9272 5.1169 5.1169 5.1683 5.1683 5.4278 5.4278 5.6906 5.6906 5.8949 5.8949 6.0422 6.0422 6.1731 6.1731 6.2320 6.2320 7.9833 7.9833 8.3222 8.3222 8.5485 8.5485 9.3111 9.3111 9.6553 9.6553 k =-0.2833 0.1024 0.0000 ( 3751 PWs) bands (ev): 2.5445 2.5445 3.9907 3.9907 4.5057 4.5057 4.9261 4.9261 5.1399 5.1399 5.1629 5.1629 5.4078 5.4078 5.6962 5.6962 5.8820 5.8820 6.0387 6.0387 6.1715 6.1715 6.2252 6.2252 7.9515 7.9515 8.2825 8.2825 8.5538 8.5538 9.3079 9.3079 9.6727 9.6727 k =-0.3000 0.1084 0.0000 ( 3741 PWs) bands (ev): 2.6027 2.6027 3.9910 3.9910 4.5033 4.5033 4.9253 4.9253 5.1536 5.1536 5.1673 5.1673 5.3887 5.3887 5.7015 5.7015 5.8675 5.8675 6.0353 6.0353 6.1682 6.1682 6.2194 6.2194 7.9166 7.9166 8.2495 8.2495 8.5582 8.5582 9.2931 9.2931 9.6904 9.6904 k =-0.3167 0.1145 0.0000 ( 3743 PWs) bands (ev): 2.6616 2.6616 3.9882 3.9882 4.5030 4.5030 4.9250 4.9250 5.1498 5.1498 5.1893 5.1893 5.3705 5.3705 5.7066 5.7066 5.8514 5.8514 6.0319 6.0319 6.1633 6.1633 6.2146 6.2146 7.8794 7.8794 8.2230 8.2230 8.5615 8.5615 9.2674 9.2674 9.7080 9.7080 k =-0.3333 0.1205 0.0000 ( 3741 PWs) bands (ev): 2.7207 2.7207 3.9826 3.9826 4.5044 4.5044 4.9253 4.9253 5.1452 5.1452 5.2121 5.2121 5.3535 5.3535 5.7114 5.7114 5.8341 5.8341 6.0288 6.0288 6.1571 6.1571 6.2107 6.2107 7.8412 7.8412 8.2026 8.2026 8.5635 8.5635 9.2325 9.2325 9.7254 9.7254 k =-0.3500 0.1265 0.0000 ( 3737 PWs) bands (ev): 2.7793 2.7793 3.9743 3.9743 4.5068 4.5068 4.9263 4.9263 5.1409 5.1409 5.2343 5.2343 5.3378 5.3378 5.7158 5.7158 5.8159 5.8159 6.0259 6.0259 6.1498 6.1498 6.2075 6.2075 7.8034 7.8034 8.1874 8.1874 8.5643 8.5643 9.1909 9.1909 9.7421 9.7421 k =-0.3667 0.1325 0.0000 ( 3741 PWs) bands (ev): 2.8367 2.8367 3.9639 3.9639 4.5097 4.5097 4.9280 4.9280 5.1371 5.1371 5.2553 5.2553 5.3236 5.3236 5.7198 5.7198 5.7973 5.7973 6.0232 6.0232 6.1420 6.1420 6.2047 6.2047 7.7673 7.7673 8.1764 8.1764 8.5641 8.5641 9.1454 9.1454 9.7580 9.7580 k =-0.3833 0.1385 0.0000 ( 3735 PWs) bands (ev): 2.8920 2.8920 3.9518 3.9518 4.5125 4.5125 4.9303 4.9303 5.1339 5.1339 5.2745 5.2745 5.3113 5.3113 5.7234 5.7234 5.7788 5.7788 6.0210 6.0210 6.1340 6.1340 6.2023 6.2023 7.7339 7.7339 8.1688 8.1688 8.5629 8.5629 9.0987 9.0987 9.7727 9.7727 k =-0.4000 0.1446 0.0000 ( 3733 PWs) bands (ev): 2.9440 2.9440 3.9387 3.9387 4.5149 4.5149 4.9331 4.9331 5.1312 5.1312 5.2884 5.2884 5.3042 5.3042 5.7266 5.7266 5.7613 5.7613 6.0190 6.0190 6.1262 6.1262 6.2002 6.2002 7.7040 7.7040 8.1639 8.1639 8.5611 8.5611 9.0533 9.0533 9.7859 9.7859 k =-0.4167 0.1506 0.0000 ( 3737 PWs) bands (ev): 2.9917 2.9917 3.9252 3.9252 4.5168 4.5168 4.9360 4.9360 5.1291 5.1291 5.2859 5.2859 5.3130 5.3130 5.7290 5.7290 5.7454 5.7454 6.0174 6.0174 6.1189 6.1189 6.1982 6.1982 7.6781 7.6781 8.1610 8.1610 8.5589 8.5589 9.0112 9.0112 9.7973 9.7973 k =-0.4333 0.1566 0.0000 ( 3735 PWs) bands (ev): 3.0337 3.0337 3.9122 3.9122 4.5180 4.5180 4.9389 4.9389 5.1274 5.1274 5.2788 5.2788 5.3256 5.3256 5.7279 5.7279 5.7346 5.7346 6.0162 6.0162 6.1124 6.1124 6.1965 6.1965 7.6566 7.6566 8.1595 8.1595 8.5567 8.5567 8.9742 8.9742 9.8068 9.8068 k =-0.4500 0.1626 0.0000 ( 3743 PWs) bands (ev): 3.0686 3.0686 3.9005 3.9005 4.5187 4.5187 4.9415 4.9415 5.1263 5.1263 5.2727 5.2727 5.3363 5.3363 5.7181 5.7181 5.7345 5.7345 6.0153 6.0153 6.1070 6.1070 6.1950 6.1950 7.6397 7.6397 8.1591 8.1591 8.5546 8.5546 8.9438 8.9438 9.8143 9.8143 k =-0.4667 0.1687 0.0000 ( 3743 PWs) bands (ev): 3.0948 3.0948 3.8912 3.8912 4.5190 4.5190 4.9436 4.9436 5.1255 5.1255 5.2682 5.2682 5.3442 5.3442 5.7097 5.7097 5.7356 5.7356 6.0147 6.0147 6.1029 6.1029 6.1940 6.1940 7.6275 7.6275 8.1591 8.1591 8.5530 8.5530 8.9212 8.9212 9.8196 9.8196 k =-0.4833 0.1747 0.0000 ( 3743 PWs) bands (ev): 3.1112 3.1112 3.8852 3.8852 4.5192 4.5192 4.9449 4.9449 5.1251 5.1251 5.2656 5.2656 5.3491 5.3491 5.7044 5.7044 5.7363 5.7363 6.0144 6.0144 6.1003 6.1003 6.1933 6.1933 7.6202 7.6202 8.1593 8.1593 8.5519 8.5519 8.9073 8.9073 9.8228 9.8228 k =-0.5000 0.1807 0.0000 ( 3742 PWs) bands (ev): 3.1168 3.1168 3.8831 3.8831 4.5192 4.5192 4.9453 4.9453 5.1249 5.1249 5.2646 5.2646 5.3507 5.3507 5.7026 5.7026 5.7365 5.7365 6.0143 6.0143 6.0995 6.0995 6.1931 6.1931 7.6178 7.6178 8.1594 8.1594 8.5516 8.5516 8.9026 8.9026 9.8239 9.8239 k =-0.5000 0.1807 0.0000 ( 3742 PWs) bands (ev): 3.1168 3.1168 3.8831 3.8831 4.5192 4.5192 4.9453 4.9453 5.1249 5.1249 5.2646 5.2646 5.3507 5.3507 5.7026 5.7026 5.7365 5.7365 6.0143 6.0143 6.0995 6.0995 6.1931 6.1931 7.6178 7.6178 8.1594 8.1594 8.5516 8.5516 8.9026 8.9026 9.8239 9.8239 k =-0.4938 0.1979-0.0000 ( 3746 PWs) bands (ev): 3.1183 3.1183 3.8850 3.8850 4.5202 4.5202 4.9465 4.9465 5.1254 5.1254 5.2647 5.2647 5.3510 5.3510 5.7015 5.7015 5.7363 5.7363 6.0154 6.0154 6.0998 6.0998 6.1933 6.1933 7.6176 7.6176 8.1590 8.1590 8.5473 8.5473 8.9022 8.9022 9.8235 9.8235 k =-0.4876 0.2151-0.0000 ( 3748 PWs) bands (ev): 3.1229 3.1229 3.8908 3.8908 4.5233 4.5233 4.9501 4.9501 5.1270 5.1270 5.2651 5.2651 5.3519 5.3519 5.6981 5.6981 5.7357 5.7357 6.0185 6.0185 6.1008 6.1008 6.1939 6.1939 7.6170 7.6170 8.1580 8.1580 8.5344 8.5344 8.9012 8.9012 9.8225 9.8225 k =-0.4814 0.2323-0.0000 ( 3748 PWs) bands (ev): 3.1305 3.1305 3.9005 3.9005 4.5285 4.5285 4.9560 4.9560 5.1297 5.1297 5.2657 5.2657 5.3534 5.3534 5.6927 5.6927 5.7346 5.7346 6.0235 6.0235 6.1024 6.1024 6.1950 6.1950 7.6158 7.6158 8.1564 8.1564 8.5133 8.5133 8.8994 8.8994 9.8208 9.8208 k =-0.4752 0.2494-0.0000 ( 3740 PWs) bands (ev): 3.1410 3.1410 3.9139 3.9139 4.5357 4.5357 4.9643 4.9643 5.1334 5.1334 5.2665 5.2665 5.3555 5.3555 5.6856 5.6856 5.7332 5.7332 6.0303 6.0303 6.1046 6.1046 6.1966 6.1966 7.6142 7.6142 8.1542 8.1542 8.4841 8.4841 8.8968 8.8968 9.8184 9.8184 k =-0.4690 0.2666-0.0000 ( 3736 PWs) bands (ev): 3.1543 3.1543 3.9310 3.9310 4.5449 4.5449 4.9747 4.9747 5.1382 5.1382 5.2677 5.2677 5.3582 5.3582 5.6772 5.6772 5.7313 5.7313 6.0384 6.0384 6.1073 6.1073 6.1986 6.1986 7.6118 7.6118 8.1517 8.1517 8.4474 8.4474 8.8932 8.8932 9.8151 9.8151 k =-0.4627 0.2838-0.0000 ( 3736 PWs) bands (ev): 3.1704 3.1704 3.9517 3.9517 4.5562 4.5562 4.9872 4.9872 5.1441 5.1441 5.2691 5.2691 5.3614 5.3614 5.6678 5.6678 5.7290 5.7290 6.0476 6.0476 6.1105 6.1105 6.2012 6.2012 7.6086 7.6086 8.1489 8.1489 8.4036 8.4036 8.8884 8.8884 9.8111 9.8111 k =-0.4565 0.3010-0.0000 ( 3734 PWs) bands (ev): 3.1889 3.1889 3.9758 3.9758 4.5694 4.5694 5.0017 5.0017 5.1511 5.1511 5.2710 5.2710 5.3651 5.3651 5.6577 5.6577 5.7265 5.7265 6.0576 6.0576 6.1140 6.1140 6.2044 6.2044 7.6046 7.6046 8.1458 8.1458 8.3535 8.3535 8.8821 8.8821 9.8064 9.8064 k =-0.4503 0.3182-0.0000 ( 3736 PWs) bands (ev): 3.2098 3.2098 4.0032 4.0032 4.5844 4.5844 5.0179 5.0179 5.1592 5.1592 5.2734 5.2734 5.3694 5.3694 5.6473 5.6473 5.7237 5.7237 6.0683 6.0683 6.1178 6.1178 6.2081 6.2081 7.5996 7.5996 8.1423 8.1423 8.2976 8.2976 8.8742 8.8742 9.8009 9.8009 k =-0.4441 0.3353-0.0000 ( 3722 PWs) bands (ev): 3.2328 3.2328 4.0338 4.0338 4.6015 4.6015 5.0357 5.0357 5.1686 5.1686 5.2762 5.2762 5.3741 5.3741 5.6369 5.6369 5.7210 5.7210 6.0793 6.0793 6.1217 6.1217 6.2126 6.2126 7.5936 7.5936 8.1384 8.1384 8.2367 8.2367 8.8643 8.8643 9.7950 9.7950 k =-0.4379 0.3525-0.0000 ( 3722 PWs) bands (ev): 3.2578 3.2578 4.0673 4.0673 4.6203 4.6203 5.0548 5.0548 5.1791 5.1791 5.2795 5.2795 5.3792 5.3792 5.6269 5.6269 5.7181 5.7181 6.0905 6.0905 6.1257 6.1257 6.2178 6.2178 7.5867 7.5867 8.1333 8.1333 8.1718 8.1718 8.8521 8.8521 9.7887 9.7887 k =-0.4317 0.3697-0.0000 ( 3734 PWs) bands (ev): 3.2844 3.2844 4.1035 4.1035 4.6409 4.6409 5.0749 5.0749 5.1907 5.1907 5.2834 5.2834 5.3848 5.3848 5.6175 5.6175 5.7153 5.7153 6.1015 6.1015 6.1296 6.1296 6.2238 6.2238 7.5790 7.5790 8.0999 8.0999 8.1303 8.1303 8.8372 8.8372 9.7826 9.7826 k =-0.4255 0.3869-0.0000 ( 3750 PWs) bands (ev): 3.3125 3.3125 4.1423 4.1423 4.6630 4.6630 5.0957 5.0957 5.2035 5.2035 5.2878 5.2878 5.3907 5.3907 5.6091 5.6091 5.7126 5.7126 6.1123 6.1123 6.1334 6.1334 6.2308 6.2308 7.5707 7.5707 8.0284 8.0284 8.1220 8.1220 8.8192 8.8192 9.7769 9.7769 k =-0.4193 0.4041-0.0000 ( 3754 PWs) bands (ev): 3.3418 3.3418 4.1833 4.1833 4.6868 4.6868 5.1171 5.1171 5.2174 5.2174 5.2929 5.2929 5.3970 5.3970 5.6022 5.6022 5.7102 5.7102 6.1228 6.1228 6.1369 6.1369 6.2388 6.2388 7.5620 7.5620 7.9535 7.9535 8.1121 8.1121 8.7978 8.7978 9.7723 9.7723 k =-0.4131 0.4213-0.0000 ( 3752 PWs) bands (ev): 3.3720 3.3720 4.2264 4.2264 4.7120 4.7120 5.1386 5.1386 5.2320 5.2320 5.2987 5.2987 5.4036 5.4036 5.5971 5.5971 5.7082 5.7082 6.1327 6.1327 6.1403 6.1403 6.2480 6.2480 7.5532 7.5532 7.8767 7.8767 8.0992 8.0992 8.7725 8.7725 9.7689 9.7689 k =-0.4069 0.4384-0.0000 ( 3748 PWs) bands (ev): 3.4030 3.4030 4.2712 4.2712 4.7384 4.7384 5.1600 5.1600 5.2471 5.2471 5.3053 5.3053 5.4105 5.4105 5.5942 5.5942 5.7065 5.7065 6.1416 6.1416 6.1438 6.1438 6.2584 6.2584 7.5445 7.5445 7.7985 7.7985 8.0823 8.0823 8.7430 8.7430 9.7653 9.7653 k =-0.4006 0.4556-0.0000 ( 3744 PWs) bands (ev): 3.4344 3.4344 4.3174 4.3174 4.7661 4.7661 5.1812 5.1812 5.2622 5.2622 5.3126 5.3126 5.4177 5.4177 5.5940 5.5940 5.7054 5.7054 6.1455 6.1455 6.1513 6.1513 6.2701 6.2701 7.5360 7.5360 7.7197 7.7197 8.0606 8.0606 8.7089 8.7089 9.7496 9.7496 k =-0.3944 0.4728-0.0000 ( 3752 PWs) bands (ev): 3.4662 3.4662 4.3649 4.3649 4.7946 4.7946 5.2022 5.2022 5.2767 5.2767 5.3208 5.3208 5.4250 5.4250 5.5967 5.5967 5.7048 5.7048 6.1477 6.1477 6.1594 6.1594 6.2829 6.2829 7.5271 7.5271 7.6415 7.6415 8.0335 8.0335 8.6698 8.6698 9.7175 9.7175 k =-0.3882 0.4900-0.0000 ( 3748 PWs) bands (ev): 3.4980 3.4980 4.4132 4.4132 4.8240 4.8240 5.2228 5.2228 5.2901 5.2901 5.3300 5.3300 5.4325 5.4325 5.6025 5.6025 5.7049 5.7049 6.1495 6.1495 6.1669 6.1669 6.2971 6.2971 7.5135 7.5135 7.5690 7.5690 8.0008 8.0008 8.6256 8.6256 9.6788 9.6788 k =-0.3820 0.5072-0.0000 ( 3744 PWs) bands (ev): 3.5298 3.5298 4.4621 4.4621 4.8539 4.8539 5.2428 5.2428 5.3023 5.3023 5.3403 5.3403 5.4401 5.4401 5.6116 5.6116 5.7058 5.7058 6.1508 6.1508 6.1738 6.1738 6.3123 6.3123 7.4668 7.4668 7.5306 7.5306 7.9625 7.9625 8.5761 8.5761 9.6363 9.6363 k =-0.3758 0.5243-0.0000 ( 3738 PWs) bands (ev): 3.5615 3.5615 4.5112 4.5112 4.8841 4.8841 5.2620 5.2620 5.3137 5.3137 5.3514 5.3514 5.4479 5.4479 5.6237 5.6237 5.7078 5.7078 6.1517 6.1517 6.1802 6.1802 6.3287 6.3287 7.3935 7.3935 7.5197 7.5197 7.9195 7.9195 8.5213 8.5213 9.5907 9.5907 k =-0.3696 0.5415-0.0000 ( 3734 PWs) bands (ev): 3.5929 3.5929 4.5601 4.5601 4.9144 4.9144 5.2797 5.2797 5.3254 5.3254 5.3628 5.3628 5.4556 5.4556 5.6381 5.6381 5.7109 5.7109 6.1521 6.1521 6.1860 6.1860 6.3460 6.3460 7.3174 7.3174 7.5116 7.5116 7.8735 7.8735 8.4611 8.4611 9.5429 9.5429 k =-0.3634 0.5587-0.0000 ( 3730 PWs) bands (ev): 3.6239 3.6239 4.6084 4.6084 4.9446 4.9446 5.2951 5.2951 5.3387 5.3387 5.3742 5.3742 5.4634 5.4634 5.6539 5.6539 5.7159 5.7159 6.1521 6.1521 6.1914 6.1914 6.3642 6.3642 7.2420 7.2420 7.5005 7.5005 7.8278 7.8278 8.3957 8.3957 9.4933 9.4933 k =-0.3572 0.5759-0.0000 ( 3722 PWs) bands (ev): 3.6546 3.6546 4.6557 4.6557 4.9744 4.9744 5.3080 5.3080 5.3545 5.3545 5.3856 5.3856 5.4710 5.4710 5.6699 5.6699 5.7234 5.7234 6.1515 6.1515 6.1963 6.1963 6.3832 6.3832 7.1683 7.1683 7.4813 7.4813 7.7879 7.7879 8.3254 8.3254 9.4427 9.4427 k =-0.3510 0.5931-0.0000 ( 3728 PWs) bands (ev): 3.6849 3.6849 4.7017 4.7017 5.0035 5.0035 5.3190 5.3190 5.3719 5.3719 5.3970 5.3970 5.4785 5.4785 5.6844 5.6844 5.7347 5.7347 6.1505 6.1505 6.2009 6.2009 6.4027 6.4027 7.0968 7.0968 7.4484 7.4484 7.7601 7.7601 8.2506 8.2506 9.3915 9.3915 k =-0.3448 0.6102-0.0000 ( 3722 PWs) bands (ev): 3.7147 3.7147 4.7458 4.7458 5.0316 5.0316 5.3294 5.3294 5.3895 5.3895 5.4092 5.4092 5.4860 5.4860 5.6963 5.6963 5.7502 5.7502 6.1489 6.1489 6.2051 6.2051 6.4226 6.4226 7.0280 7.0280 7.3986 7.3986 7.7485 7.7485 8.1716 8.1716 9.3405 9.3405 k =-0.3385 0.6274-0.0000 ( 3718 PWs) bands (ev): 3.7442 3.7442 4.7878 4.7878 5.0585 5.0585 5.3401 5.3401 5.4044 5.4044 5.4239 5.4239 5.4932 5.4932 5.7061 5.7061 5.7694 5.7694 6.1468 6.1468 6.2091 6.2091 6.4428 6.4428 6.9623 6.9623 7.3334 7.3334 7.7525 7.7525 8.0890 8.0890 9.2900 9.2900 k =-0.3323 0.6446-0.0000 ( 3722 PWs) bands (ev): 3.7732 3.7732 4.8271 4.8271 5.0837 5.0837 5.3519 5.3519 5.4157 5.4157 5.4414 5.4414 5.5003 5.5003 5.7146 5.7146 5.7908 5.7908 6.1442 6.1442 6.2127 6.2127 6.4627 6.4627 6.9002 6.9002 7.2571 7.2571 7.7688 7.7688 8.0037 8.0037 9.2406 9.2406 k =-0.3261 0.6618-0.0000 ( 3722 PWs) bands (ev): 3.8020 3.8020 4.8636 4.8636 5.1069 5.1069 5.3650 5.3650 5.4246 5.4246 5.4597 5.4597 5.5078 5.5078 5.7229 5.7229 5.8136 5.8136 6.1410 6.1410 6.2160 6.2160 6.4821 6.4821 6.8422 6.8422 7.1734 7.1734 7.7939 7.7939 7.9170 7.9170 9.1927 9.1927 k =-0.3199 0.6790-0.0000 ( 3724 PWs) bands (ev): 3.8303 3.8303 4.8971 4.8971 5.1279 5.1279 5.3794 5.3794 5.4319 5.4319 5.4765 5.4765 5.5161 5.5161 5.7311 5.7311 5.8373 5.8373 6.1372 6.1372 6.2192 6.2192 6.5004 6.5004 6.7889 6.7889 7.0854 7.0854 7.8082 7.8082 7.8474 7.8474 9.1467 9.1467 k =-0.3137 0.6962-0.0000 ( 3720 PWs) bands (ev): 3.8584 3.8584 4.9276 4.9276 5.1461 5.1461 5.3948 5.3948 5.4383 5.4383 5.4899 5.4899 5.5266 5.5266 5.7396 5.7396 5.8615 5.8615 6.1329 6.1329 6.2221 6.2221 6.5170 6.5170 6.7409 6.7409 6.9955 6.9955 7.7312 7.7312 7.8750 7.8750 9.1030 9.1030 k =-0.3075 0.7133-0.0000 ( 3720 PWs) bands (ev): 3.8861 3.8861 4.9552 4.9552 5.1613 5.1613 5.4104 5.4104 5.4440 5.4440 5.4990 5.4990 5.5396 5.5396 5.7483 5.7483 5.8862 5.8862 6.1278 6.1278 6.2248 6.2248 6.5307 6.5307 6.6989 6.6989 6.9058 6.9058 7.6425 7.6425 7.9205 7.9205 9.0620 9.0620 k =-0.3013 0.7305-0.0000 ( 3716 PWs) bands (ev): 3.9134 3.9134 4.9800 4.9800 5.1731 5.1731 5.4247 5.4247 5.4500 5.4500 5.5045 5.5045 5.5537 5.5537 5.7572 5.7572 5.9113 5.9113 6.1222 6.1222 6.2274 6.2274 6.5398 6.5398 6.6635 6.6635 6.8189 6.8189 7.5546 7.5546 7.9720 7.9720 9.0239 9.0239 k =-0.2951 0.7477-0.0000 ( 3728 PWs) bands (ev): 3.9401 3.9401 5.0023 5.0023 5.1812 5.1812 5.4352 5.4352 5.4575 5.4575 5.5080 5.5080 5.5675 5.5675 5.7661 5.7661 5.9367 5.9367 6.1159 6.1159 6.2297 6.2297 6.5406 6.5406 6.6353 6.6353 6.7388 6.7388 7.4696 7.4696 8.0285 8.0285 8.9889 8.9889 k =-0.2889 0.7649-0.0000 ( 3732 PWs) bands (ev): 3.9662 3.9662 5.0226 5.0226 5.1851 5.1851 5.4410 5.4410 5.4663 5.4663 5.5109 5.5109 5.5799 5.5799 5.7748 5.7748 5.9624 5.9624 6.1088 6.1088 6.2318 6.2318 6.5261 6.5261 6.6147 6.6147 6.6732 6.6732 7.3895 7.3895 8.0894 8.0894 8.9573 8.9573 k =-0.2827 0.7821-0.0000 ( 3732 PWs) bands (ev): 3.9914 3.9914 5.0411 5.0411 5.1844 5.1844 5.4432 5.4432 5.4730 5.4730 5.5145 5.5145 5.5904 5.5904 5.7832 5.7832 5.9880 5.9880 6.1012 6.1012 6.2337 6.2337 6.4881 6.4881 6.6017 6.6017 6.6303 6.6303 7.3167 7.3167 8.1544 8.1544 8.9292 8.9292 k =-0.2827 0.7821-0.0000 ( 3732 PWs) bands (ev): 3.9914 3.9914 5.0411 5.0411 5.1844 5.1844 5.4432 5.4432 5.4730 5.4730 5.5145 5.5145 5.5904 5.5904 5.7832 5.7832 5.9880 5.9880 6.1012 6.1012 6.2337 6.2337 6.4881 6.4881 6.6017 6.6017 6.6303 6.6303 7.3167 7.3167 8.1544 8.1544 8.9292 8.9292 k =-0.2827 0.7821 0.0182 ( 3726 PWs) bands (ev): 3.9909 3.9909 5.0396 5.0396 5.1853 5.1853 5.4426 5.4426 5.4727 5.4727 5.5137 5.5137 5.5949 5.5949 5.7846 5.7846 5.9881 5.9881 6.1000 6.1000 6.2333 6.2333 6.4847 6.4847 6.5857 6.5857 6.6432 6.6432 7.3228 7.3228 8.1521 8.1521 8.9326 8.9326 k =-0.2827 0.7821 0.0363 ( 3724 PWs) bands (ev): 3.9894 3.9894 5.0349 5.0349 5.1879 5.1879 5.4408 5.4408 5.4719 5.4719 5.5121 5.5121 5.6073 5.6073 5.7889 5.7889 5.9883 5.9883 6.0964 6.0964 6.2320 6.2320 6.4709 6.4709 6.5635 6.5635 6.6608 6.6608 7.3402 7.3402 8.1456 8.1456 8.9423 8.9423 k =-0.2827 0.7821 0.0545 ( 3722 PWs) bands (ev): 3.9868 3.9868 5.0270 5.0270 5.1926 5.1926 5.4382 5.4382 5.4706 5.4706 5.5107 5.5107 5.6258 5.6258 5.7960 5.7960 5.9886 5.9886 6.0905 6.0905 6.2298 6.2298 6.4402 6.4402 6.5506 6.5506 6.6762 6.6762 7.3666 7.3666 8.1357 8.1357 8.9574 8.9574 k =-0.2827 0.7821 0.0726 ( 3724 PWs) bands (ev): 3.9833 3.9833 5.0161 5.0161 5.1996 5.1996 5.4351 5.4351 5.4689 5.4689 5.5101 5.5101 5.6486 5.6486 5.8059 5.8059 5.9890 5.9890 6.0824 6.0824 6.2269 6.2269 6.3943 6.3943 6.5475 6.5475 6.6901 6.6901 7.3992 7.3992 8.1238 8.1238 8.9763 8.9763 k =-0.2827 0.7821 0.0908 ( 3720 PWs) bands (ev): 3.9787 3.9787 5.0022 5.0022 5.2091 5.2091 5.4319 5.4319 5.4669 5.4669 5.5103 5.5103 5.6747 5.6747 5.8185 5.8185 5.9895 5.9895 6.0723 6.0723 6.2231 6.2231 6.3401 6.3401 6.5494 6.5494 6.7033 6.7033 7.4353 7.4353 8.1114 8.1114 8.9974 8.9974 k =-0.2827 0.7821 0.1089 ( 3723 PWs) bands (ev): 3.9731 3.9731 4.9856 4.9856 5.2213 5.2213 5.4287 5.4287 5.4645 5.4645 5.5108 5.5108 5.7029 5.7029 5.8337 5.8337 5.9900 5.9900 6.0605 6.0605 6.2171 6.2171 6.2837 6.2837 6.5532 6.5532 6.7171 6.7171 7.4727 7.4727 8.0999 8.0999 9.0189 9.0189 k =-0.2827 0.7821 0.1271 ( 3723 PWs) bands (ev): 3.9666 3.9666 4.9666 4.9666 5.2361 5.2361 5.4256 5.4256 5.4620 5.4620 5.5112 5.5112 5.7325 5.7325 5.8512 5.8512 5.9905 5.9905 6.0468 6.0468 6.1995 6.1995 6.2380 6.2380 6.5571 6.5571 6.7323 6.7323 7.5099 7.5099 8.0907 8.0907 9.0387 9.0387 k =-0.2827 0.7821 0.1453 ( 3726 PWs) bands (ev): 3.9592 3.9592 4.9453 4.9453 5.2535 5.2535 5.4227 5.4227 5.4593 5.4593 5.5111 5.5111 5.7625 5.7625 5.8709 5.8709 5.9905 5.9905 6.0310 6.0310 6.1543 6.1543 6.2224 6.2224 6.5599 6.5599 6.7498 6.7498 7.5455 7.5455 8.0852 8.0852 9.0553 9.0553 k =-0.2827 0.7821 0.1634 ( 3728 PWs) bands (ev): 3.9509 3.9509 4.9219 4.9219 5.2733 5.2733 5.4199 5.4199 5.4564 5.4564 5.5099 5.5099 5.7921 5.7921 5.8920 5.8920 5.9884 5.9884 6.0127 6.0127 6.1069 6.1069 6.2163 6.2163 6.5608 6.5608 6.7704 6.7704 7.5791 7.5791 8.0843 8.0843 9.0671 9.0671 k =-0.2827 0.7821 0.1816 ( 3734 PWs) bands (ev): 3.9418 3.9418 4.8965 4.8965 5.2951 5.2951 5.4170 5.4170 5.4535 5.4535 5.5070 5.5070 5.8201 5.8201 5.9132 5.9132 5.9739 5.9739 5.9997 5.9997 6.0717 6.0717 6.2118 6.2118 6.5590 6.5590 6.7950 6.7950 7.6100 7.6100 8.0890 8.0890 9.0728 9.0728 k =-0.2827 0.7821 0.1997 ( 3740 PWs) bands (ev): 3.9321 3.9321 4.8691 4.8691 5.3187 5.3187 5.4137 5.4137 5.4505 5.4505 5.5020 5.5020 5.8444 5.8444 5.9287 5.9287 5.9471 5.9471 5.9971 5.9971 6.0535 6.0535 6.2075 6.2075 6.5541 6.5541 6.8242 6.8242 7.6383 7.6383 8.0998 8.0998 9.0716 9.0716 k =-0.2827 0.7821 0.2179 ( 3744 PWs) bands (ev): 3.9219 3.9219 4.8398 4.8398 5.3434 5.3434 5.4100 5.4100 5.4475 5.4475 5.4945 5.4945 5.8583 5.8583 5.9135 5.9135 5.9483 5.9483 5.9988 5.9988 6.0513 6.0513 6.2035 6.2035 6.5458 6.5458 6.8586 6.8586 7.6640 7.6640 8.1171 8.1171 9.0633 9.0633 k =-0.2827 0.7821 0.2361 ( 3741 PWs) bands (ev): 3.9113 3.9113 4.8083 4.8083 5.3676 5.3676 5.4060 5.4060 5.4438 5.4438 5.4853 5.4853 5.8473 5.8473 5.9130 5.9130 5.9486 5.9486 6.0053 6.0053 6.0633 6.0633 6.1998 6.1998 6.5342 6.5342 6.8985 6.8985 7.6873 7.6873 8.1411 8.1411 9.0479 9.0479 k =-0.2827 0.7821 0.2542 ( 3738 PWs) bands (ev): 3.9005 3.9005 4.7748 4.7748 5.3839 5.3839 5.4070 5.4070 5.4381 5.4381 5.4776 5.4776 5.8257 5.8257 5.9247 5.9247 5.9420 5.9420 6.0138 6.0138 6.0865 6.0865 6.1967 6.1967 6.5193 6.5193 6.9441 6.9441 7.7085 7.7085 8.1717 8.1717 9.0260 9.0260 k =-0.2827 0.7821 0.2724 ( 3730 PWs) bands (ev): 3.8896 3.8896 4.7392 4.7392 5.3795 5.3795 5.4172 5.4172 5.4339 5.4339 5.4765 5.4765 5.8074 5.8074 5.9294 5.9294 5.9389 5.9389 6.0228 6.0228 6.1155 6.1155 6.1959 6.1959 6.5015 6.5015 6.9950 6.9950 7.7281 7.7281 8.2087 8.2087 8.9985 8.9985 k =-0.2827 0.7821 0.2905 ( 3735 PWs) bands (ev): 3.8788 3.8788 4.7014 4.7014 5.3649 5.3649 5.4099 5.4099 5.4435 5.4435 5.4867 5.4867 5.7947 5.7947 5.9200 5.9200 5.9462 5.9462 6.0320 6.0320 6.1425 6.1425 6.2023 6.2023 6.4813 6.4813 7.0510 7.0510 7.7464 7.7464 8.2517 8.2517 8.9664 8.9664 k =-0.2827 0.7821 0.3087 ( 3741 PWs) bands (ev): 3.8683 3.8683 4.6617 4.6617 5.3444 5.3444 5.3985 5.3985 5.4512 5.4512 5.5072 5.5072 5.7870 5.7870 5.9098 5.9098 5.9518 5.9518 6.0408 6.0408 6.1556 6.1556 6.2266 6.2266 6.4594 6.4594 7.1112 7.1112 7.7640 7.7640 8.3003 8.3003 8.9308 8.9308 k =-0.2827 0.7821 0.3268 ( 3735 PWs) bands (ev): 3.8583 3.8583 4.6202 4.6202 5.3209 5.3209 5.3875 5.3875 5.4564 5.4564 5.5322 5.5322 5.7833 5.7833 5.9002 5.9002 5.9554 5.9554 6.0487 6.0487 6.1565 6.1565 6.2660 6.2660 6.4367 6.4367 7.1747 7.1747 7.7816 7.7816 8.3540 8.3540 8.8929 8.8929 k =-0.2827 0.7821 0.3450 ( 3737 PWs) bands (ev): 3.8489 3.8489 4.5771 4.5771 5.2966 5.2966 5.3770 5.3770 5.4613 5.4613 5.5580 5.5580 5.7826 5.7826 5.8916 5.8916 5.9574 5.9574 6.0551 6.0551 6.1528 6.1528 6.3107 6.3107 6.4156 6.4156 7.2400 7.2400 7.7999 7.7999 8.4118 8.4118 8.8537 8.8537 k =-0.2827 0.7821 0.3632 ( 3738 PWs) bands (ev): 3.8403 3.8403 4.5327 4.5327 5.2731 5.2731 5.3664 5.3664 5.4665 5.4665 5.5832 5.5832 5.7838 5.7838 5.8847 5.8847 5.9585 5.9585 6.0599 6.0599 6.1474 6.1474 6.3454 6.3454 6.4087 6.4087 7.3055 7.3055 7.8200 7.8200 8.4726 8.4726 8.8147 8.8147 k =-0.2827 0.7821 0.3813 ( 3736 PWs) bands (ev): 3.8327 3.8327 4.4875 4.4875 5.2513 5.2513 5.3556 5.3556 5.4723 5.4723 5.6069 5.6069 5.7861 5.7861 5.8796 5.8796 5.9588 5.9588 6.0630 6.0630 6.1411 6.1411 6.3414 6.3414 6.4442 6.4442 7.3691 7.3691 7.8432 7.8432 8.5343 8.5343 8.7779 8.7779 k =-0.2827 0.7821 0.3995 ( 3738 PWs) bands (ev): 3.8262 3.8262 4.4418 4.4418 5.2315 5.2315 5.3446 5.3446 5.4786 5.4786 5.6286 5.6286 5.7889 5.7889 5.8769 5.8769 5.9587 5.9587 6.0643 6.0643 6.1344 6.1344 6.3202 6.3202 6.5003 6.5003 7.4284 7.4284 7.8708 7.8708 8.5909 8.5909 8.7491 8.7491 k =-0.2827 0.7821 0.4176 ( 3734 PWs) bands (ev): 3.8210 3.8210 4.3961 4.3961 5.2141 5.2141 5.3333 5.3333 5.4855 5.4855 5.6476 5.6476 5.7919 5.7919 5.8768 5.8768 5.9583 5.9583 6.0639 6.0639 6.1274 6.1274 6.2963 6.2963 6.5625 6.5625 7.4808 7.4808 7.9040 7.9040 8.6226 8.6226 8.7478 8.7478 k =-0.2827 0.7821 0.4358 ( 3733 PWs) bands (ev): 3.8173 3.8173 4.3507 4.3507 5.1990 5.1990 5.3219 5.3219 5.4930 5.4930 5.6634 5.6634 5.7952 5.7952 5.8794 5.8794 5.9578 5.9578 6.0620 6.0620 6.1203 6.1203 6.2723 6.2723 6.6280 6.6280 7.5243 7.5243 7.9436 7.9436 8.6123 8.6123 8.7906 8.7906 k =-0.2827 0.7821 0.4539 ( 3733 PWs) bands (ev): 3.8151 3.8151 4.3060 4.3060 5.1862 5.1862 5.3102 5.3102 5.5011 5.5011 5.6753 5.6753 5.7991 5.7991 5.8845 5.8845 5.9573 5.9573 6.0585 6.0585 6.1132 6.1132 6.2491 6.2491 6.6959 6.6959 7.5581 7.5581 7.9889 7.9889 8.5837 8.5837 8.8532 8.8532 k =-0.2827 0.7821 0.4721 ( 3739 PWs) bands (ev): 3.8146 3.8146 4.2623 4.2623 5.1757 5.1757 5.2985 5.2985 5.5097 5.5097 5.6831 5.6831 5.8039 5.8039 5.8916 5.8916 5.9569 5.9569 6.0539 6.0539 6.1062 6.1062 6.2269 6.2269 6.7655 6.7655 7.5822 7.5822 8.0378 8.0378 8.5512 8.5512 8.9204 8.9204 k =-0.2827 0.7821 0.4903 ( 3745 PWs) bands (ev): 3.8160 3.8160 4.2198 4.2198 5.1672 5.1672 5.2869 5.2869 5.5188 5.5188 5.6869 5.6869 5.8097 5.8097 5.9002 5.9002 5.9568 5.9568 6.0482 6.0482 6.0994 6.0994 6.2061 6.2061 6.8363 6.8363 7.5976 7.5976 8.0874 8.0874 8.5186 8.5186 8.9871 8.9871 k =-0.2827 0.7821 0.5084 ( 3745 PWs) bands (ev): 3.8192 3.8192 4.1789 4.1789 5.1607 5.1607 5.2755 5.2755 5.5284 5.5284 5.6871 5.6871 5.8163 5.8163 5.9099 5.9099 5.9571 5.9571 6.0420 6.0420 6.0927 6.0927 6.1867 6.1867 6.9077 6.9077 7.6054 7.6054 8.1349 8.1349 8.4872 8.4872 9.0510 9.0510 k =-0.2827 0.7821 0.5266 ( 3745 PWs) bands (ev): 3.8245 3.8245 4.1398 4.1398 5.1559 5.1559 5.2644 5.2644 5.5384 5.5384 5.6844 5.6844 5.8230 5.8230 5.9201 5.9201 5.9579 5.9579 6.0357 6.0357 6.0862 6.0862 6.1689 6.1689 6.9791 6.9791 7.6062 7.6062 8.1777 8.1777 8.4578 8.4578 9.1099 9.1099 k =-0.2827 0.7821 0.5447 ( 3751 PWs) bands (ev): 3.8319 3.8319 4.1025 4.1025 5.1528 5.1528 5.2538 5.2538 5.5487 5.5487 5.6796 5.6796 5.8295 5.8295 5.9300 5.9300 5.9596 5.9596 6.0297 6.0297 6.0797 6.0797 6.1526 6.1526 7.0499 7.0499 7.6005 7.6005 8.2141 8.2141 8.4306 8.4306 9.1622 9.1622 k =-0.2827 0.7821 0.5629 ( 3747 PWs) bands (ev): 3.8415 3.8415 4.0673 4.0673 5.1510 5.1510 5.2439 5.2439 5.5592 5.5592 5.6732 5.6732 5.8352 5.8352 5.9385 5.9385 5.9630 5.9630 6.0244 6.0244 6.0733 6.0733 6.1381 6.1381 7.1195 7.1195 7.5883 7.5883 8.2434 8.2434 8.4058 8.4058 9.2063 9.2063 k =-0.2827 0.7821 0.5811 ( 3745 PWs) bands (ev): 3.8532 3.8532 4.0343 4.0343 5.1504 5.1504 5.2351 5.2351 5.5698 5.5698 5.6656 5.6656 5.8401 5.8401 5.9442 5.9442 5.9689 5.9689 6.0201 6.0201 6.0670 6.0670 6.1253 6.1253 7.1869 7.1869 7.5696 7.5696 8.2661 8.2661 8.3837 8.3837 9.2415 9.2415 k =-0.2827 0.7821 0.5992 ( 3749 PWs) bands (ev): 3.8673 3.8673 4.0037 4.0037 5.1505 5.1505 5.2275 5.2275 5.5802 5.5802 5.6574 5.6574 5.8438 5.8438 5.9470 5.9470 5.9771 5.9771 6.0166 6.0166 6.0611 6.0611 6.1146 6.1146 7.2514 7.2514 7.5443 7.5443 8.2834 8.2834 8.3643 8.3643 9.2681 9.2681 k =-0.2827 0.7821 0.6174 ( 3751 PWs) bands (ev): 3.8835 3.8835 3.9755 3.9755 5.1512 5.1512 5.2216 5.2216 5.5898 5.5898 5.6492 5.6492 5.8465 5.8465 5.9482 5.9482 5.9859 5.9859 6.0134 6.0134 6.0561 6.0561 6.1065 6.1065 7.3118 7.3118 7.5127 7.5127 8.2969 8.2969 8.3476 8.3476 9.2865 9.2865 k =-0.2827 0.7821 0.6355 ( 3749 PWs) bands (ev): 3.9016 3.9016 3.9502 3.9502 5.1518 5.1518 5.2178 5.2178 5.5974 5.5974 5.6424 5.6424 5.8481 5.8481 5.9486 5.9486 5.9939 5.9939 6.0099 6.0099 6.0525 6.0525 6.1013 6.1013 7.3659 7.3659 7.4762 7.4762 8.3084 8.3084 8.3335 8.3335 9.2974 9.2974 k =-0.2827 0.7821 0.6537 ( 3746 PWs) bands (ev): 3.9156 3.9156 3.9337 3.9337 5.1521 5.1521 5.2165 5.2165 5.6006 5.6006 5.6395 5.6395 5.8487 5.8487 5.9487 5.9487 5.9981 5.9981 6.0074 6.0074 6.0512 6.0512 6.0995 6.0995 7.3985 7.3985 7.4495 7.4495 8.3169 8.3169 8.3240 8.3240 9.3010 9.3010 k =-0.2827 0.7821 0.6537 ( 3746 PWs) bands (ev): 3.9156 3.9156 3.9337 3.9337 5.1521 5.1521 5.2165 5.2165 5.6006 5.6006 5.6395 5.6395 5.8487 5.8487 5.9487 5.9487 5.9981 5.9981 6.0074 6.0074 6.0512 6.0512 6.0995 6.0995 7.3985 7.3985 7.4495 7.4495 8.3169 8.3169 8.3240 8.3240 9.3010 9.3010 k =-0.2889 0.7649 0.6537 ( 3742 PWs) bands (ev): 3.9453 3.9453 3.9646 3.9646 5.1359 5.1359 5.2008 5.2008 5.6041 5.6041 5.6416 5.6416 5.8539 5.8539 5.9474 5.9474 5.9880 5.9880 6.0096 6.0096 6.0498 6.0498 6.1019 6.1019 7.3659 7.3659 7.4170 7.4170 8.3387 8.3387 8.3405 8.3405 9.2989 9.2989 k =-0.2951 0.7477 0.6537 ( 3746 PWs) bands (ev): 3.9776 3.9776 3.9982 3.9982 5.1204 5.1204 5.1856 5.1856 5.6078 5.6078 5.6439 5.6439 5.8584 5.8584 5.9433 5.9433 5.9763 5.9763 6.0090 6.0090 6.0523 6.0523 6.1054 6.1054 7.3286 7.3286 7.3789 7.3789 8.3601 8.3601 8.3637 8.3637 9.2964 9.2964 k =-0.3013 0.7305 0.6537 ( 3742 PWs) bands (ev): 4.0124 4.0124 4.0343 4.0343 5.1055 5.1055 5.1711 5.1711 5.6117 5.6117 5.6462 5.6462 5.8615 5.8615 5.9362 5.9362 5.9646 5.9646 6.0072 6.0072 6.0581 6.0581 6.1096 6.1096 7.2867 7.2867 7.3353 7.3353 8.3826 8.3826 8.3917 8.3917 9.2940 9.2940 k =-0.3075 0.7133 0.6537 ( 3746 PWs) bands (ev): 4.0497 4.0497 4.0729 4.0729 5.0913 5.0913 5.1572 5.1572 5.6157 5.6157 5.6484 5.6484 5.8621 5.8621 5.9263 5.9263 5.9546 5.9546 6.0055 6.0055 6.0658 6.0658 6.1142 6.1142 7.2404 7.2404 7.2865 7.2865 8.4076 8.4076 8.4222 8.4222 9.2922 9.2922 k =-0.3137 0.6962 0.6537 ( 3750 PWs) bands (ev): 4.0893 4.0893 4.1138 4.1138 5.0777 5.0777 5.1438 5.1438 5.6195 5.6195 5.6502 5.6502 5.8588 5.8588 5.9140 5.9140 5.9481 5.9481 6.0041 6.0041 6.0748 6.0748 6.1191 6.1191 7.1900 7.1900 7.2329 7.2329 8.4346 8.4346 8.4549 8.4549 9.2915 9.2915 k =-0.3199 0.6790 0.6537 ( 3746 PWs) bands (ev): 4.1310 4.1310 4.1569 4.1569 5.0647 5.0647 5.1309 5.1309 5.6231 5.6231 5.6513 5.6513 5.8512 5.8512 5.9002 5.9002 5.9461 5.9461 6.0030 6.0030 6.0850 6.0850 6.1242 6.1242 7.1360 7.1360 7.1750 7.1750 8.4629 8.4629 8.4891 8.4891 9.2924 9.2924 k =-0.3261 0.6618 0.6537 ( 3750 PWs) bands (ev): 4.1747 4.1747 4.2020 4.2020 5.0522 5.0522 5.1185 5.1185 5.6261 5.6261 5.6513 5.6513 5.8400 5.8400 5.8853 5.8853 5.9482 5.9482 6.0020 6.0020 6.0960 6.0960 6.1296 6.1296 7.0789 7.0789 7.1133 7.1133 8.4919 8.4919 8.5240 8.5240 9.2954 9.2954 k =-0.3323 0.6446 0.6537 ( 3750 PWs) bands (ev): 4.2201 4.2201 4.2490 4.2490 5.0403 5.0403 5.1065 5.1065 5.6284 5.6284 5.6500 5.6500 5.8270 5.8270 5.8701 5.8701 5.9530 5.9530 6.0007 6.0007 6.1081 6.1081 6.1355 6.1355 7.0192 7.0192 7.0486 7.0486 8.5207 8.5207 8.5590 8.5590 9.3012 9.3012 k =-0.3385 0.6274 0.6537 ( 3742 PWs) bands (ev): 4.2672 4.2672 4.2976 4.2976 5.0289 5.0289 5.0948 5.0948 5.6297 5.6297 5.6469 5.6469 5.8136 5.8136 5.8549 5.8549 5.9596 5.9596 5.9992 5.9992 6.1211 6.1211 6.1419 6.1419 6.9576 6.9576 6.9816 6.9816 8.5484 8.5484 8.5929 8.5929 9.3104 9.3104 k =-0.3448 0.6102 0.6537 ( 3730 PWs) bands (ev): 4.3155 4.3155 4.3475 4.3475 5.0180 5.0180 5.0834 5.0834 5.6297 5.6297 5.6415 5.6415 5.8009 5.8009 5.8402 5.8402 5.9670 5.9670 5.9974 5.9974 6.1349 6.1349 6.1490 6.1490 6.8948 6.8948 6.9132 6.9132 8.5742 8.5742 8.6249 8.6249 9.3237 9.3237 k =-0.3510 0.5931 0.6537 ( 3718 PWs) bands (ev): 4.3647 4.3647 4.3985 4.3985 5.0076 5.0076 5.0723 5.0723 5.6280 5.6280 5.6336 5.6336 5.7897 5.7897 5.8263 5.8263 5.9747 5.9747 5.9953 5.9953 6.1494 6.1494 6.1570 6.1570 6.8316 6.8316 6.8442 6.8442 8.5974 8.5974 8.6538 8.6538 9.3414 9.3414 k =-0.3572 0.5759 0.6537 ( 3722 PWs) bands (ev): 4.4144 4.4144 4.4502 4.4502 4.9978 4.9978 5.0614 5.0614 5.6231 5.6231 5.6244 5.6244 5.7801 5.7801 5.8133 5.8133 5.9823 5.9823 5.9930 5.9930 6.1643 6.1643 6.1656 6.1656 6.7691 6.7691 6.7757 6.7757 8.6172 8.6172 8.6785 8.6785 9.3639 9.3639 k =-0.3634 0.5587 0.6537 ( 3730 PWs) bands (ev): 4.4642 4.4642 4.5022 4.5022 4.9888 4.9888 5.0508 5.0508 5.6103 5.6103 5.6187 5.6187 5.7722 5.7722 5.8014 5.8014 5.9894 5.9894 5.9904 5.9904 6.1746 6.1746 6.1793 6.1793 6.7085 6.7085 6.7091 6.7091 8.6333 8.6333 8.6984 8.6984 9.3911 9.3911 k =-0.3696 0.5415 0.6537 ( 3730 PWs) bands (ev): 4.5135 4.5135 4.5540 4.5540 4.9808 4.9808 5.0406 5.0406 5.5956 5.5956 5.6108 5.6108 5.7655 5.7655 5.7907 5.7907 5.9879 5.9879 5.9960 5.9960 6.1833 6.1833 6.1934 6.1934 6.6460 6.6460 6.6513 6.6513 8.6456 8.6456 8.7130 8.7130 9.4227 9.4227 k =-0.3758 0.5243 0.6537 ( 3722 PWs) bands (ev): 4.5614 4.5614 4.6048 4.6048 4.9744 4.9744 5.0312 5.0312 5.5794 5.5794 5.6007 5.6007 5.7595 5.7595 5.7807 5.7807 5.9854 5.9854 6.0021 6.0021 6.1902 6.1902 6.2054 6.2054 6.5889 6.5889 6.5997 6.5997 8.6541 8.6541 8.7224 8.7224 9.4576 9.4576 k =-0.3820 0.5072 0.6537 ( 3726 PWs) bands (ev): 4.6069 4.6069 4.6538 4.6538 4.9700 4.9700 5.0230 5.0230 5.5623 5.5623 5.5886 5.5886 5.7538 5.7538 5.7714 5.7714 5.9832 5.9832 6.0075 6.0075 6.1928 6.1928 6.2131 6.2131 6.5409 6.5409 6.5565 6.5565 8.6591 8.6591 8.7268 8.7268 9.4946 9.4946 k =-0.3882 0.4900 0.6537 ( 3738 PWs) bands (ev): 4.6486 4.6486 4.6997 4.6997 4.9690 4.9690 5.0168 5.0168 5.5445 5.5445 5.5746 5.5746 5.7479 5.7479 5.7622 5.7622 5.9811 5.9811 6.0122 6.0122 6.1878 6.1878 6.2137 6.2137 6.5061 6.5061 6.5252 6.5252 8.6612 8.6612 8.7269 8.7269 9.5315 9.5315 k =-0.3944 0.4728 0.6537 ( 3738 PWs) bands (ev): 4.6844 4.6844 4.7405 4.7405 4.9728 4.9728 5.0145 5.0145 5.5264 5.5264 5.5591 5.5591 5.7416 5.7416 5.7529 5.7529 5.9793 5.9793 6.0165 6.0165 6.1724 6.1724 6.2050 6.2050 6.4878 6.4878 6.5089 6.5089 8.6608 8.6608 8.7237 8.7237 9.5659 9.5659 k =-0.4006 0.4556 0.6537 ( 3734 PWs) bands (ev): 4.7126 4.7126 4.7737 4.7737 4.9831 4.9831 5.0180 5.0180 5.5082 5.5082 5.5423 5.5423 5.7345 5.7345 5.7433 5.7433 5.9777 5.9777 6.0203 6.0203 6.1468 6.1468 6.1870 6.1870 6.4864 6.4864 6.5080 6.5080 8.6587 8.6587 8.7179 8.7179 9.5942 9.5942 k =-0.4069 0.4384 0.6537 ( 3730 PWs) bands (ev): 4.7317 4.7317 4.7965 4.7965 5.0011 5.0011 5.0300 5.0300 5.4900 5.4900 5.5242 5.5242 5.7266 5.7266 5.7333 5.7333 5.9759 5.9759 6.0235 6.0235 6.1146 6.1146 6.1626 6.1626 6.4990 6.4990 6.5202 6.5202 8.6552 8.6552 8.7104 8.7104 9.6128 9.6128 k =-0.4131 0.4213 0.6537 ( 3730 PWs) bands (ev): 4.7418 4.7418 4.8078 4.8078 5.0263 5.0263 5.0512 5.0512 5.4720 5.4720 5.5053 5.5053 5.7177 5.7177 5.7228 5.7228 5.9734 5.9734 6.0253 6.0253 6.0803 6.0803 6.1359 6.1359 6.5217 6.5217 6.5421 6.5421 8.6510 8.6510 8.7019 8.7019 9.6179 9.6179 k =-0.4193 0.4041 0.6537 ( 3734 PWs) bands (ev): 4.7444 4.7444 4.8092 4.8092 5.0571 5.0571 5.0800 5.0800 5.4542 5.4542 5.4857 5.4857 5.7078 5.7078 5.7119 5.7119 5.9695 5.9695 6.0212 6.0212 6.0517 6.0517 6.1101 6.1101 6.5515 6.5515 6.5709 6.5709 8.6464 8.6464 8.6930 8.6930 9.6074 9.6074 k =-0.4255 0.3869 0.6537 ( 3742 PWs) bands (ev): 4.7417 4.7417 4.8033 4.8033 5.0913 5.0913 5.1134 5.1134 5.4370 5.4370 5.4657 5.4657 5.6970 5.6970 5.7007 5.7007 5.9632 5.9632 5.9990 5.9990 6.0427 6.0427 6.0880 6.0880 6.5863 6.5863 6.6043 6.6043 8.6420 8.6420 8.6843 8.6843 9.5813 9.5813 k =-0.4317 0.3697 0.6537 ( 3758 PWs) bands (ev): 4.7354 4.7354 4.7929 4.7929 5.1271 5.1271 5.1489 5.1489 5.4204 5.4204 5.4457 5.4457 5.6852 5.6852 5.6893 5.6893 5.9537 5.9537 5.9699 5.9699 6.0432 6.0432 6.0711 6.0711 6.6246 6.6246 6.6411 6.6411 8.6382 8.6382 8.6763 8.6763 9.5419 9.5419 k =-0.4379 0.3525 0.6537 ( 3762 PWs) bands (ev): 4.7269 4.7269 4.7796 4.7796 5.1632 5.1632 5.1845 5.1845 5.4049 5.4049 5.4262 5.4262 5.6728 5.6728 5.6779 5.6779 5.9410 5.9410 5.9423 5.9423 6.0453 6.0453 6.0600 6.0600 6.6650 6.6650 6.6799 6.6799 8.6353 8.6353 8.6693 8.6693 9.4927 9.4927 k =-0.4441 0.3353 0.6537 ( 3762 PWs) bands (ev): 4.7171 4.7171 4.7649 4.7649 5.1985 5.1985 5.2189 5.2189 5.3910 5.3910 5.4076 5.4076 5.6597 5.6597 5.6663 5.6663 5.9177 5.9177 5.9259 5.9259 6.0478 6.0478 6.0537 6.0537 6.7067 6.7067 6.7198 6.7198 8.6336 8.6336 8.6637 8.6637 9.4370 9.4370 k =-0.4503 0.3182 0.6537 ( 3762 PWs) bands (ev): 4.7069 4.7069 4.7495 4.7495 5.2322 5.2322 5.2504 5.2504 5.3798 5.3798 5.3906 5.3906 5.6461 5.6461 5.6547 5.6547 5.8962 5.8962 5.9098 5.9098 6.0502 6.0502 6.0508 6.0508 6.7484 6.7484 6.7598 6.7598 8.6334 8.6334 8.6599 8.6599 9.3780 9.3780 k =-0.4565 0.3010 0.6537 ( 3758 PWs) bands (ev): 4.6969 4.6969 4.7342 4.7342 5.2633 5.2633 5.2771 5.2771 5.3731 5.3731 5.3762 5.3762 5.6321 5.6321 5.6428 5.6428 5.8780 5.8780 5.8939 5.8939 6.0501 6.0501 6.0524 6.0524 6.7891 6.7891 6.7989 6.7989 8.6350 8.6350 8.6579 8.6579 9.3182 9.3182 k =-0.4627 0.2838 0.6537 ( 3758 PWs) bands (ev): 4.6876 4.6876 4.7195 4.7195 5.2898 5.2898 5.2951 5.2951 5.3662 5.3662 5.3743 5.3743 5.6177 5.6177 5.6306 5.6306 5.8627 5.8627 5.8789 5.8789 6.0506 6.0506 6.0544 6.0544 6.8278 6.8278 6.8359 6.8359 8.6384 8.6384 8.6579 8.6579 9.2599 9.2599 k =-0.4690 0.2666 0.6537 ( 3754 PWs) bands (ev): 4.6794 4.6794 4.7060 4.7060 5.3024 5.3024 5.3069 5.3069 5.3656 5.3656 5.3857 5.3857 5.6033 5.6033 5.6181 5.6181 5.8504 5.8504 5.8655 5.8655 6.0518 6.0518 6.0560 6.0560 6.8632 6.8632 6.8697 6.8697 8.6436 8.6436 8.6598 8.6598 9.2050 9.2050 k =-0.4752 0.2494 0.6537 ( 3754 PWs) bands (ev): 4.6726 4.6726 4.6939 4.6939 5.3025 5.3025 5.3107 5.3107 5.3780 5.3780 5.4031 5.4031 5.5891 5.5891 5.6051 5.6051 5.8409 5.8409 5.8538 5.8538 6.0533 6.0533 6.0573 6.0573 6.8943 6.8943 6.8993 6.8993 8.6504 8.6504 8.6634 8.6634 9.1555 9.1555 k =-0.4814 0.2323 0.6537 ( 3740 PWs) bands (ev): 4.6676 4.6676 4.6835 4.6835 5.3003 5.3003 5.3075 5.3075 5.3971 5.3971 5.4211 5.4211 5.5761 5.5761 5.5921 5.5921 5.8340 5.8340 5.8441 5.8441 6.0549 6.0549 6.0582 6.0582 6.9199 6.9199 6.9235 6.9235 8.6581 8.6581 8.6678 8.6678 9.1136 9.1136 k =-0.4876 0.2151 0.6537 ( 3736 PWs) bands (ev): 4.6647 4.6647 4.6752 4.6752 5.2981 5.2981 5.3030 5.3030 5.4163 5.4163 5.4357 5.4357 5.5655 5.5655 5.5794 5.5794 5.8297 5.8297 5.8366 5.8366 6.0563 6.0563 6.0586 6.0586 6.9391 6.9391 6.9415 6.9415 8.6657 8.6657 8.6722 8.6722 9.0815 9.0815 k =-0.4938 0.1979 0.6537 ( 3736 PWs) bands (ev): 4.6638 4.6638 4.6691 4.6691 5.2969 5.2969 5.2994 5.2994 5.4323 5.4323 5.4436 5.4436 5.5598 5.5598 5.5682 5.5682 5.8278 5.8278 5.8313 5.8313 6.0574 6.0574 6.0586 6.0586 6.9512 6.9512 6.9524 6.9524 8.6717 8.6717 8.6750 8.6750 9.0616 9.0616 k =-0.5000 0.1807 0.6537 ( 3724 PWs) bands (ev): 4.6653 4.6653 4.6653 4.6653 5.2974 5.2974 5.2974 5.2974 5.4423 5.4423 5.4423 5.4423 5.5609 5.5609 5.5609 5.5609 5.8284 5.8284 5.8284 5.8284 6.0582 6.0582 6.0582 6.0582 6.9557 6.9557 6.9557 6.9557 8.6751 8.6751 8.6751 8.6751 9.0556 9.0556 k =-0.5000 0.1807 0.6537 ( 3724 PWs) bands (ev): 4.6653 4.6653 4.6653 4.6653 5.2974 5.2974 5.2974 5.2974 5.4423 5.4423 5.4423 5.4423 5.5609 5.5609 5.5609 5.5609 5.8284 5.8284 5.8284 5.8284 6.0582 6.0582 6.0582 6.0582 6.9557 6.9557 6.9557 6.9557 8.6751 8.6751 8.6751 8.6751 9.0556 9.0556 k =-0.5000 0.1807 0.6355 ( 3732 PWs) bands (ev): 4.6178 4.6178 4.7099 4.7099 5.2909 5.2909 5.2958 5.2958 5.4288 5.4288 5.4612 5.4612 5.5480 5.5480 5.5743 5.5743 5.8160 5.8160 5.8404 5.8404 6.0354 6.0354 6.0790 6.0790 6.9430 6.9430 6.9690 6.9690 8.6525 8.6525 8.6991 8.6991 9.0499 9.0499 k =-0.5000 0.1807 0.6174 ( 3736 PWs) bands (ev): 4.5676 4.5676 4.7513 4.7513 5.2793 5.2793 5.2842 5.2842 5.4220 5.4220 5.4828 5.4828 5.5364 5.5364 5.5878 5.5878 5.8032 5.8032 5.8522 5.8522 6.0109 6.0109 6.0974 6.0974 6.9316 6.9316 6.9826 6.9826 8.6311 8.6311 8.7251 8.7251 9.0509 9.0509 k =-0.5000 0.1807 0.5992 ( 3750 PWs) bands (ev): 4.5147 4.5147 4.7898 4.7898 5.2616 5.2616 5.2662 5.2662 5.4201 5.4201 5.5047 5.5047 5.5277 5.5277 5.6007 5.6007 5.7900 5.7900 5.8636 5.8636 5.9852 5.9852 6.1131 6.1131 6.9223 6.9223 6.9959 6.9959 8.6105 8.6105 8.7532 8.7532 9.0586 9.0586 k =-0.5000 0.1807 0.5811 ( 3754 PWs) bands (ev): 4.4596 4.4596 4.8252 4.8252 5.2335 5.2335 5.2498 5.2498 5.4194 5.4194 5.5162 5.5162 5.5323 5.5323 5.6127 5.6127 5.7764 5.7764 5.8746 5.8746 5.9590 5.9590 6.1260 6.1260 6.9160 6.9160 7.0091 7.0091 8.5904 8.5904 8.7839 8.7839 9.0733 9.0733 k =-0.5000 0.1807 0.5629 ( 3750 PWs) bands (ev): 4.4025 4.4025 4.8578 4.8578 5.2000 5.2000 5.2327 5.2327 5.4168 5.4168 5.5148 5.5148 5.5525 5.5525 5.6232 5.6232 5.7628 5.7628 5.8847 5.8847 5.9336 5.9336 6.1361 6.1361 6.9136 6.9136 7.0219 7.0219 8.5706 8.5706 8.8174 8.8174 9.0947 9.0947 k =-0.5000 0.1807 0.5447 ( 3754 PWs) bands (ev): 4.3438 4.3438 4.8877 4.8877 5.1625 5.1625 5.2147 5.2147 5.4112 5.4112 5.5151 5.5151 5.5719 5.5719 5.6318 5.6318 5.7494 5.7494 5.8904 5.8904 5.9134 5.9134 6.1431 6.1431 6.9157 6.9157 7.0345 7.0345 8.5510 8.5510 8.8539 8.8539 9.1228 9.1228 k =-0.5000 0.1807 0.5266 ( 3758 PWs) bands (ev): 4.2839 4.2839 4.9149 4.9149 5.1220 5.1220 5.1957 5.1957 5.4028 5.4028 5.5176 5.5176 5.5868 5.5868 5.6392 5.6392 5.7365 5.7365 5.8781 5.8781 5.9136 5.9136 6.1471 6.1471 6.9231 6.9231 7.0471 7.0471 8.5312 8.5312 8.8935 8.8935 9.1575 9.1575 k =-0.5000 0.1807 0.5084 ( 3756 PWs) bands (ev): 4.2232 4.2232 4.9392 4.9392 5.0789 5.0789 5.1758 5.1758 5.3927 5.3927 5.5210 5.5210 5.5931 5.5931 5.6476 5.6476 5.7246 5.7246 5.8606 5.8606 5.9229 5.9229 6.1483 6.1483 6.9361 6.9361 7.0601 7.0601 8.5114 8.5114 8.9363 8.9363 9.1984 9.1984 k =-0.5000 0.1807 0.4903 ( 3748 PWs) bands (ev): 4.1619 4.1619 4.9595 4.9595 5.0349 5.0349 5.1547 5.1547 5.3815 5.3815 5.5245 5.5245 5.5883 5.5883 5.6570 5.6570 5.7145 5.7145 5.8478 5.8478 5.9334 5.9334 6.1467 6.1467 6.9548 6.9548 7.0738 7.0738 8.4914 8.4914 8.9822 8.9822 9.2451 9.2451 k =-0.5000 0.1807 0.4721 ( 3756 PWs) bands (ev): 4.1005 4.1005 4.9630 4.9630 5.0030 5.0030 5.1322 5.1322 5.3699 5.3699 5.5276 5.5276 5.5751 5.5751 5.6590 5.6590 5.7113 5.7113 5.8416 5.8416 5.9442 5.9442 6.1426 6.1426 6.9789 6.9789 7.0885 7.0885 8.4714 8.4714 9.0314 9.0314 9.2971 9.2971 k =-0.5000 0.1807 0.4539 ( 3756 PWs) bands (ev): 4.0391 4.0391 4.9234 4.9234 5.0095 5.0095 5.1083 5.1083 5.3582 5.3582 5.5293 5.5293 5.5575 5.5575 5.6465 5.6465 5.7204 5.7204 5.8416 5.8416 5.9551 5.9551 6.1362 6.1362 7.0078 7.0078 7.1051 7.1051 8.4513 8.4513 9.0834 9.0834 9.3537 9.3537 k =-0.5000 0.1807 0.4358 ( 3758 PWs) bands (ev): 3.9782 3.9782 4.8717 4.8717 5.0237 5.0237 5.0829 5.0829 5.3468 5.3468 5.5238 5.5238 5.5437 5.5437 5.6251 5.6251 5.7361 5.7361 5.8464 5.8464 5.9658 5.9658 6.1280 6.1280 7.0403 7.0403 7.1244 7.1244 8.4312 8.4312 9.1382 9.1382 9.4141 9.4141 k =-0.5000 0.1807 0.4176 ( 3762 PWs) bands (ev): 3.9179 3.9179 4.8167 4.8167 5.0368 5.0368 5.0562 5.0562 5.3357 5.3357 5.5044 5.5044 5.5417 5.5417 5.6005 5.6005 5.7539 5.7539 5.8541 5.8541 5.9762 5.9762 6.1184 6.1184 7.0744 7.0744 7.1481 7.1481 8.4113 8.4113 9.1953 9.1953 9.4770 9.4770 k =-0.5000 0.1807 0.3995 ( 3754 PWs) bands (ev): 3.8585 3.8585 4.7598 4.7598 5.0274 5.0274 5.0485 5.0485 5.3251 5.3251 5.4807 5.4807 5.5419 5.5419 5.5763 5.5763 5.7723 5.7723 5.8639 5.8639 5.9858 5.9858 6.1083 6.1083 7.1073 7.1073 7.1789 7.1789 8.3916 8.3916 9.2543 9.2543 9.5411 9.5411 k =-0.5000 0.1807 0.3813 ( 3756 PWs) bands (ev): 3.8003 3.8003 4.7015 4.7015 4.9978 4.9978 5.0571 5.0571 5.3151 5.3151 5.4563 5.4563 5.5345 5.5345 5.5608 5.5608 5.7907 5.7907 5.8748 5.8748 5.9936 5.9936 6.0987 6.0987 7.1368 7.1368 7.2182 7.2182 8.3723 8.3723 9.3144 9.3144 9.6045 9.6045 k =-0.5000 0.1807 0.3632 ( 3746 PWs) bands (ev): 3.7434 3.7434 4.6424 4.6424 4.9670 4.9670 5.0633 5.0633 5.3056 5.3056 5.4321 5.4321 5.5139 5.5139 5.5603 5.5603 5.8088 5.8088 5.8864 5.8864 5.9982 5.9982 6.0913 6.0913 7.1637 7.1637 7.2651 7.2651 8.3534 8.3534 9.3747 9.3747 9.6650 9.6650 k =-0.5000 0.1807 0.3450 ( 3736 PWs) bands (ev): 3.6880 3.6880 4.5829 4.5829 4.9353 4.9353 5.0667 5.0667 5.2967 5.2967 5.4085 5.4085 5.4908 5.4908 5.5646 5.5646 5.8263 5.8263 5.8984 5.8984 5.9982 5.9982 6.0880 6.0880 7.1894 7.1894 7.3176 7.3176 8.3349 8.3349 9.4339 9.4339 9.7202 9.7202 k =-0.5000 0.1807 0.3268 ( 3746 PWs) bands (ev): 3.6344 3.6344 4.5234 4.5234 4.9029 4.9029 5.0673 5.0673 5.2883 5.2883 5.3856 5.3856 5.4688 5.4688 5.5707 5.5707 5.8428 5.8428 5.9103 5.9103 5.9929 5.9929 6.0896 6.0896 7.2152 7.2152 7.3741 7.3741 8.3171 8.3171 9.4901 9.4901 9.7677 9.7677 k =-0.5000 0.1807 0.3087 ( 3750 PWs) bands (ev): 3.5826 3.5826 4.4646 4.4646 4.8701 4.8701 5.0653 5.0653 5.2803 5.2803 5.3636 5.3636 5.4490 5.4490 5.5780 5.5780 5.8579 5.8579 5.9220 5.9220 5.9841 5.9841 6.0954 6.0954 7.2416 7.2416 7.4337 7.4337 8.3000 8.3000 9.5407 9.5407 9.8057 9.8057 k =-0.5000 0.1807 0.2905 ( 3750 PWs) bands (ev): 3.5329 3.5329 4.4067 4.4067 4.8373 4.8373 5.0609 5.0609 5.2726 5.2726 5.3426 5.3426 5.4317 5.4317 5.5862 5.5862 5.8704 5.8704 5.9330 5.9330 5.9747 5.9747 6.1036 6.1036 7.2688 7.2688 7.4959 7.4959 8.2836 8.2836 9.5822 9.5822 9.8337 9.8337 k =-0.5000 0.1807 0.2724 ( 3756 PWs) bands (ev): 3.4854 3.4854 4.3502 4.3502 4.8048 4.8048 5.0544 5.0544 5.2649 5.2649 5.3229 5.3229 5.4170 5.4170 5.5951 5.5951 5.8787 5.8787 5.9419 5.9419 5.9690 5.9690 6.1132 6.1132 7.2969 7.2969 7.5602 7.5602 8.2680 8.2680 9.6104 9.6104 9.8522 9.8522 k =-0.5000 0.1807 0.2542 ( 3750 PWs) bands (ev): 3.4403 3.4403 4.2957 4.2957 4.7729 4.7729 5.0463 5.0463 5.2564 5.2564 5.3054 5.3054 5.4048 5.4048 5.6047 5.6047 5.8800 5.8800 5.9472 5.9472 5.9720 5.9720 6.1232 6.1232 7.3257 7.3257 7.6266 7.6266 8.2534 8.2534 9.6212 9.6212 9.8627 9.8627 k =-0.5000 0.1807 0.2361 ( 3750 PWs) bands (ev): 3.3977 3.3977 4.2433 4.2433 4.7418 4.7418 5.0369 5.0369 5.2463 5.2463 5.2912 5.2912 5.3946 5.3946 5.6146 5.6146 5.8736 5.8736 5.9524 5.9524 5.9815 5.9815 6.1331 6.1331 7.3550 7.3550 7.6947 7.6947 8.2397 8.2397 9.6129 9.6129 9.8671 9.8671 k =-0.5000 0.1807 0.2179 ( 3746 PWs) bands (ev): 3.3577 3.3577 4.1935 4.1935 4.7119 4.7119 5.0268 5.0268 5.2341 5.2341 5.2808 5.2808 5.3862 5.3862 5.6247 5.6247 5.8619 5.8619 5.9593 5.9593 5.9934 5.9934 6.1427 6.1427 7.3846 7.3846 7.7643 7.7643 8.2270 8.2270 9.5871 9.5871 9.8675 9.8675 k =-0.5000 0.1807 0.1997 ( 3738 PWs) bands (ev): 3.3204 3.3204 4.1466 4.1466 4.6835 4.6835 5.0164 5.0164 5.2202 5.2202 5.2739 5.2739 5.3792 5.3792 5.6349 5.6349 5.8475 5.8475 5.9672 5.9672 6.0061 6.0061 6.1516 6.1516 7.4142 7.4142 7.8354 7.8354 8.2154 8.2154 9.5471 9.5471 9.8654 9.8654 k =-0.5000 0.1807 0.1816 ( 3750 PWs) bands (ev): 3.2860 3.2860 4.1029 4.1029 4.6567 4.6567 5.0058 5.0058 5.2057 5.2057 5.2694 5.2694 5.3733 5.3733 5.6448 5.6448 5.8321 5.8321 5.9750 5.9750 6.0190 6.0190 6.1597 6.1597 7.4434 7.4434 7.9077 7.9077 8.2049 8.2049 9.4966 9.4966 9.8618 9.8618 k =-0.5000 0.1807 0.1634 ( 3752 PWs) bands (ev): 3.2545 3.2545 4.0626 4.0626 4.6318 4.6318 4.9955 4.9955 5.1916 5.1916 5.2666 5.2666 5.3685 5.3685 5.6543 5.6543 5.8168 5.8168 5.9823 5.9823 6.0318 6.0318 6.1669 6.1669 7.4717 7.4717 7.9811 7.9811 8.1956 8.1956 9.4385 9.4385 9.8572 9.8572 k =-0.5000 0.1807 0.1453 ( 3748 PWs) bands (ev): 3.2261 3.2261 4.0259 4.0259 4.6091 4.6091 4.9858 4.9858 5.1783 5.1783 5.2649 5.2649 5.3645 5.3645 5.6633 5.6633 5.8020 5.8020 5.9890 5.9890 6.0441 6.0441 6.1732 6.1732 7.4988 7.4988 8.0553 8.0553 8.1875 8.1875 9.3750 9.3750 9.8522 9.8522 k =-0.5000 0.1807 0.1271 ( 3744 PWs) bands (ev): 3.2008 3.2008 3.9931 3.9931 4.5886 4.5886 4.9769 4.9769 5.1662 5.1662 5.2640 5.2640 5.3611 5.3611 5.6717 5.6717 5.7881 5.7881 5.9949 5.9949 6.0557 6.0557 6.1786 6.1786 7.5242 7.5242 8.1296 8.1296 8.1812 8.1812 9.3078 9.3078 9.8471 9.8471 k =-0.5000 0.1807 0.1089 ( 3748 PWs) bands (ev): 3.1787 3.1787 3.9644 3.9644 4.5706 4.5706 4.9688 4.9688 5.1555 5.1555 5.2636 5.2636 5.3582 5.3582 5.6792 5.6792 5.7755 5.7755 6.0001 6.0001 6.0663 6.0663 6.1830 6.1830 7.5474 7.5474 8.1725 8.1725 8.2076 8.2076 9.2381 9.2381 9.8420 9.8420 k =-0.5000 0.1807 0.0908 ( 3748 PWs) bands (ev): 3.1599 3.1599 3.9398 3.9398 4.5551 4.5551 4.9618 4.9618 5.1463 5.1463 5.2636 5.2636 5.3559 5.3559 5.6859 5.6859 5.7643 5.7643 6.0044 6.0044 6.0758 6.0758 6.1864 6.1864 7.5679 7.5679 8.1689 8.1689 8.2811 8.2811 9.1672 9.1672 9.8372 9.8372 k =-0.5000 0.1807 0.0726 ( 3756 PWs) bands (ev): 3.1444 3.1444 3.9195 3.9195 4.5423 4.5423 4.9559 4.9559 5.1386 5.1386 5.2638 5.2638 5.3540 5.3540 5.6915 5.6915 5.7548 5.7548 6.0080 6.0080 6.0840 6.0840 6.1890 6.1890 7.5853 7.5853 8.1654 8.1654 8.3540 8.3540 9.0966 9.0966 9.8329 9.8329 k =-0.5000 0.1807 0.0545 ( 3752 PWs) bands (ev): 3.1324 3.1324 3.9036 3.9036 4.5322 4.5322 4.9513 4.9513 5.1327 5.1327 5.2641 5.2641 5.3526 5.3526 5.6962 5.6962 5.7471 5.7471 6.0108 6.0108 6.0906 6.0906 6.1909 6.1909 7.5993 7.5993 8.1627 8.1627 8.4237 8.4237 9.0287 9.0287 9.8292 9.8292 k =-0.5000 0.1807 0.0363 ( 3746 PWs) bands (ev): 3.1237 3.1237 3.8922 3.8922 4.5250 4.5250 4.9480 4.9480 5.1284 5.1284 5.2644 5.2644 5.3515 5.3515 5.6997 5.6997 5.7414 5.7414 6.0128 6.0128 6.0955 6.0955 6.1921 6.1921 7.6095 7.6095 8.1608 8.1608 8.4860 8.4860 8.9674 8.9674 9.8263 9.8263 k =-0.5000 0.1807 0.0182 ( 3746 PWs) bands (ev): 3.1185 3.1185 3.8854 3.8854 4.5206 4.5206 4.9460 4.9460 5.1258 5.1258 5.2646 5.2646 5.3509 5.3509 5.7019 5.7019 5.7378 5.7378 6.0139 6.0139 6.0985 6.0985 6.1928 6.1928 7.6157 7.6157 8.1597 8.1597 8.5331 8.5331 8.9209 8.9209 9.8245 9.8245 k =-0.5000 0.1807 0.0000 ( 3742 PWs) bands (ev): 3.1168 3.1168 3.8831 3.8831 4.5192 4.5192 4.9453 4.9453 5.1249 5.1249 5.2646 5.2646 5.3507 5.3507 5.7026 5.7026 5.7365 5.7365 6.0143 6.0143 6.0995 6.0995 6.1931 6.1931 7.6178 7.6178 8.1594 8.1594 8.5516 8.5516 8.9026 8.9026 9.8239 9.8239 k = 0.0000 0.0000 0.6537 ( 3730 PWs) bands (ev): 4.1536 4.1536 4.1536 4.1536 5.1514 5.1514 5.1514 5.1514 5.5705 5.5705 5.5705 5.5705 5.7581 5.7581 5.7581 5.7581 6.0553 6.0553 6.0553 6.0553 6.1912 6.1912 6.1912 6.1912 7.3095 7.3095 7.3095 7.3095 7.9972 7.9972 7.9972 7.9972 8.4377 8.4377 k =-0.0167 0.0060 0.6537 ( 3726 PWs) bands (ev): 4.1545 4.1545 4.1545 4.1545 5.1520 5.1520 5.1520 5.1520 5.5701 5.5701 5.5701 5.5701 5.7574 5.7574 5.7574 5.7574 6.0552 6.0552 6.0552 6.0552 6.1908 6.1908 6.1908 6.1908 7.3095 7.3095 7.3095 7.3095 7.9995 7.9995 7.9995 7.9995 8.4366 8.4366 k =-0.0333 0.0120 0.6537 ( 3722 PWs) bands (ev): 4.1573 4.1573 4.1573 4.1573 5.1537 5.1537 5.1537 5.1537 5.5688 5.5688 5.5688 5.5688 5.7556 5.7556 5.7556 5.7556 6.0547 6.0547 6.0547 6.0547 6.1894 6.1894 6.1894 6.1894 7.3096 7.3096 7.3096 7.3096 8.0063 8.0063 8.0063 8.0063 8.4333 8.4333 k =-0.0500 0.0181 0.6537 ( 3726 PWs) bands (ev): 4.1619 4.1619 4.1619 4.1619 5.1564 5.1564 5.1564 5.1564 5.5668 5.5668 5.5668 5.5668 5.7525 5.7525 5.7525 5.7525 6.0539 6.0539 6.0539 6.0539 6.1872 6.1872 6.1872 6.1872 7.3096 7.3096 7.3096 7.3096 8.0177 8.0177 8.0177 8.0177 8.4281 8.4281 k =-0.0667 0.0241 0.6537 ( 3714 PWs) bands (ev): 4.1683 4.1683 4.1683 4.1683 5.1602 5.1602 5.1602 5.1602 5.5640 5.5640 5.5640 5.5640 5.7483 5.7483 5.7483 5.7483 6.0529 6.0529 6.0529 6.0529 6.1841 6.1841 6.1841 6.1841 7.3093 7.3093 7.3093 7.3093 8.0334 8.0334 8.0334 8.0334 8.4212 8.4212 k =-0.0833 0.0301 0.6537 ( 3706 PWs) bands (ev): 4.1765 4.1765 4.1765 4.1765 5.1650 5.1650 5.1650 5.1650 5.5604 5.5604 5.5604 5.5604 5.7429 5.7429 5.7429 5.7429 6.0514 6.0514 6.0514 6.0514 6.1800 6.1800 6.1800 6.1800 7.3085 7.3085 7.3085 7.3085 8.0534 8.0534 8.0534 8.0534 8.4133 8.4133 k =-0.1000 0.0361 0.6537 ( 3714 PWs) bands (ev): 4.1866 4.1866 4.1866 4.1866 5.1708 5.1708 5.1708 5.1708 5.5561 5.5561 5.5561 5.5561 5.7365 5.7365 5.7365 5.7365 6.0497 6.0497 6.0497 6.0497 6.1751 6.1751 6.1751 6.1751 7.3068 7.3068 7.3068 7.3068 8.0776 8.0776 8.0776 8.0776 8.4047 8.4047 k =-0.1167 0.0422 0.6537 ( 3718 PWs) bands (ev): 4.1984 4.1984 4.1984 4.1984 5.1774 5.1774 5.1774 5.1774 5.5511 5.5511 5.5511 5.5511 5.7293 5.7293 5.7293 5.7293 6.0477 6.0477 6.0477 6.0477 6.1693 6.1693 6.1693 6.1693 7.3040 7.3040 7.3040 7.3040 8.1057 8.1057 8.1057 8.1057 8.3963 8.3963 k =-0.1333 0.0482 0.6537 ( 3726 PWs) bands (ev): 4.2119 4.2119 4.2119 4.2119 5.1849 5.1849 5.1849 5.1849 5.5455 5.5455 5.5455 5.5455 5.7213 5.7213 5.7213 5.7213 6.0453 6.0453 6.0453 6.0453 6.1626 6.1626 6.1626 6.1626 7.2995 7.2995 7.2995 7.2995 8.1376 8.1376 8.1376 8.1376 8.3888 8.3888 k =-0.1500 0.0542 0.6537 ( 3720 PWs) bands (ev): 4.2272 4.2272 4.2272 4.2272 5.1931 5.1931 5.1931 5.1931 5.5394 5.5394 5.5394 5.5394 5.7126 5.7126 5.7126 5.7126 6.0425 6.0425 6.0425 6.0425 6.1552 6.1552 6.1552 6.1552 7.2930 7.2930 7.2930 7.2930 8.1729 8.1729 8.1729 8.1729 8.3827 8.3827 k =-0.1667 0.0602 0.6537 ( 3716 PWs) bands (ev): 4.2441 4.2441 4.2441 4.2441 5.2020 5.2020 5.2020 5.2020 5.5328 5.5328 5.5328 5.5328 5.7033 5.7033 5.7033 5.7033 6.0393 6.0393 6.0393 6.0393 6.1471 6.1471 6.1471 6.1471 7.2843 7.2843 7.2843 7.2843 8.2115 8.2115 8.2115 8.2115 8.3789 8.3789 k =-0.1833 0.0663 0.6537 ( 3724 PWs) bands (ev): 4.2626 4.2626 4.2626 4.2626 5.2114 5.2114 5.2114 5.2114 5.5258 5.5258 5.5258 5.5258 5.6936 5.6936 5.6936 5.6936 6.0354 6.0354 6.0354 6.0354 6.1384 6.1384 6.1384 6.1384 7.2732 7.2732 7.2732 7.2732 8.2531 8.2531 8.2531 8.2531 8.3780 8.3780 k =-0.2000 0.0723 0.6537 ( 3720 PWs) bands (ev): 4.2826 4.2826 4.2826 4.2826 5.2212 5.2212 5.2212 5.2212 5.5184 5.5184 5.5184 5.5184 5.6837 5.6837 5.6837 5.6837 6.0308 6.0308 6.0308 6.0308 6.1293 6.1293 6.1293 6.1293 7.2594 7.2594 7.2594 7.2594 8.2970 8.2970 8.2970 8.2970 8.3806 8.3806 k =-0.2167 0.0783 0.6537 ( 3722 PWs) bands (ev): 4.3041 4.3041 4.3041 4.3041 5.2313 5.2313 5.2313 5.2313 5.5107 5.5107 5.5107 5.5107 5.6735 5.6735 5.6735 5.6735 6.0253 6.0253 6.0253 6.0253 6.1200 6.1200 6.1200 6.1200 7.2432 7.2432 7.2432 7.2432 8.3422 8.3422 8.3422 8.3422 8.3878 8.3878 k =-0.2333 0.0843 0.6537 ( 3722 PWs) bands (ev): 4.3269 4.3269 4.3269 4.3269 5.2416 5.2416 5.2416 5.2416 5.5029 5.5029 5.5029 5.5029 5.6633 5.6633 5.6633 5.6633 6.0185 6.0185 6.0185 6.0185 6.1108 6.1108 6.1108 6.1108 7.2246 7.2246 7.2246 7.2246 8.3812 8.3812 8.3812 8.3812 8.4070 8.4070 k =-0.2500 0.0904 0.6537 ( 3726 PWs) bands (ev): 4.3509 4.3509 4.3509 4.3509 5.2518 5.2518 5.2518 5.2518 5.4949 5.4949 5.4949 5.4949 5.6531 5.6531 5.6531 5.6531 6.0102 6.0102 6.0102 6.0102 6.1021 6.1021 6.1021 6.1021 7.2039 7.2039 7.2039 7.2039 8.4015 8.4015 8.4015 8.4015 8.4503 8.4503 k =-0.2667 0.0964 0.6537 ( 3728 PWs) bands (ev): 4.3761 4.3761 4.3761 4.3761 5.2619 5.2619 5.2619 5.2619 5.4869 5.4869 5.4869 5.4869 5.6431 5.6431 5.6431 5.6431 6.0002 6.0002 6.0002 6.0002 6.0942 6.0942 6.0942 6.0942 7.1817 7.1817 7.1817 7.1817 8.4187 8.4187 8.4187 8.4187 8.5013 8.5013 k =-0.2833 0.1024 0.6537 ( 3724 PWs) bands (ev): 4.4021 4.4021 4.4021 4.4021 5.2716 5.2716 5.2716 5.2716 5.4791 5.4791 5.4791 5.4791 5.6333 5.6333 5.6333 5.6333 5.9884 5.9884 5.9884 5.9884 6.0873 6.0873 6.0873 6.0873 7.1583 7.1583 7.1583 7.1583 8.4378 8.4378 8.4378 8.4378 8.5543 8.5543 k =-0.3000 0.1084 0.6537 ( 3726 PWs) bands (ev): 4.4288 4.4288 4.4288 4.4288 5.2807 5.2807 5.2807 5.2807 5.4714 5.4714 5.4714 5.4714 5.6239 5.6239 5.6239 5.6239 5.9749 5.9749 5.9749 5.9749 6.0814 6.0814 6.0814 6.0814 7.1343 7.1343 7.1343 7.1343 8.4591 8.4591 8.4591 8.4591 8.6083 8.6083 k =-0.3167 0.1145 0.6537 ( 3738 PWs) bands (ev): 4.4560 4.4560 4.4560 4.4560 5.2888 5.2888 5.2888 5.2888 5.4642 5.4642 5.4642 5.4642 5.6148 5.6148 5.6148 5.6148 5.9599 5.9599 5.9599 5.9599 6.0764 6.0764 6.0764 6.0764 7.1103 7.1103 7.1103 7.1103 8.4821 8.4821 8.4821 8.4821 8.6624 8.6624 k =-0.3333 0.1205 0.6537 ( 3738 PWs) bands (ev): 4.4834 4.4834 4.4834 4.4834 5.2959 5.2959 5.2959 5.2959 5.4576 5.4576 5.4576 5.4576 5.6063 5.6063 5.6063 5.6063 5.9438 5.9438 5.9438 5.9438 6.0724 6.0724 6.0724 6.0724 7.0867 7.0867 7.0867 7.0867 8.5064 8.5064 8.5064 8.5064 8.7162 8.7162 k =-0.3500 0.1265 0.6537 ( 3742 PWs) bands (ev): 4.5105 4.5105 4.5105 4.5105 5.3015 5.3015 5.3015 5.3015 5.4519 5.4519 5.4519 5.4519 5.5983 5.5983 5.5983 5.5983 5.9272 5.9272 5.9272 5.9272 6.0692 6.0692 6.0692 6.0692 7.0642 7.0642 7.0642 7.0642 8.5312 8.5312 8.5312 8.5312 8.7690 8.7690 k =-0.3667 0.1325 0.6537 ( 3750 PWs) bands (ev): 4.5372 4.5372 4.5372 4.5372 5.3055 5.3055 5.3055 5.3055 5.4472 5.4472 5.4472 5.4472 5.5909 5.5909 5.5909 5.5909 5.9104 5.9104 5.9104 5.9104 6.0665 6.0665 6.0665 6.0665 7.0429 7.0429 7.0429 7.0429 8.5560 8.5560 8.5560 8.5560 8.8199 8.8199 k =-0.3833 0.1385 0.6537 ( 3750 PWs) bands (ev): 4.5628 4.5628 4.5628 4.5628 5.3076 5.3076 5.3076 5.3076 5.4438 5.4438 5.4438 5.4438 5.5842 5.5842 5.5842 5.5842 5.8940 5.8940 5.8940 5.8940 6.0643 6.0643 6.0643 6.0643 7.0235 7.0235 7.0235 7.0235 8.5800 8.5800 8.5800 8.5800 8.8683 8.8683 k =-0.4000 0.1446 0.6537 ( 3754 PWs) bands (ev): 4.5868 4.5868 4.5868 4.5868 5.3080 5.3080 5.3080 5.3080 5.4416 5.4416 5.4416 5.4416 5.5783 5.5783 5.5783 5.5783 5.8784 5.8784 5.8784 5.8784 6.0626 6.0626 6.0626 6.0626 7.0061 7.0061 7.0061 7.0061 8.6026 8.6026 8.6026 8.6026 8.9131 8.9131 k =-0.4167 0.1506 0.6537 ( 3754 PWs) bands (ev): 4.6087 4.6087 4.6087 4.6087 5.3068 5.3068 5.3068 5.3068 5.4407 5.4407 5.4407 5.4407 5.5731 5.5731 5.5731 5.5731 5.8643 5.8643 5.8643 5.8643 6.0612 6.0612 6.0612 6.0612 6.9910 6.9910 6.9910 6.9910 8.6232 8.6232 8.6232 8.6232 8.9536 8.9536 k =-0.4333 0.1566 0.6537 ( 3750 PWs) bands (ev): 4.6279 4.6279 4.6279 4.6279 5.3047 5.3047 5.3047 5.3047 5.4406 5.4406 5.4406 5.4406 5.5688 5.5688 5.5688 5.5688 5.8520 5.8520 5.8520 5.8520 6.0601 6.0601 6.0601 6.0601 6.9785 6.9785 6.9785 6.9785 8.6410 8.6410 8.6410 8.6410 8.9885 8.9885 k =-0.4500 0.1626 0.6537 ( 3746 PWs) bands (ev): 4.6437 4.6437 4.6437 4.6437 5.3021 5.3021 5.3021 5.3021 5.4410 5.4410 5.4410 5.4410 5.5653 5.5653 5.5653 5.5653 5.8419 5.8419 5.8419 5.8419 6.0592 6.0592 6.0592 6.0592 6.9686 6.9686 6.9686 6.9686 8.6555 8.6555 8.6555 8.6555 9.0171 9.0171 k =-0.4667 0.1687 0.6537 ( 3746 PWs) bands (ev): 4.6555 4.6555 4.6555 4.6555 5.2996 5.2996 5.2996 5.2996 5.4416 5.4416 5.4416 5.4416 5.5629 5.5629 5.5629 5.5629 5.8345 5.8345 5.8345 5.8345 6.0587 6.0587 6.0587 6.0587 6.9614 6.9614 6.9614 6.9614 8.6662 8.6662 8.6662 8.6662 9.0382 9.0382 k =-0.4833 0.1747 0.6537 ( 3736 PWs) bands (ev): 4.6629 4.6629 4.6629 4.6629 5.2980 5.2980 5.2980 5.2980 5.4421 5.4421 5.4421 5.4421 5.5614 5.5614 5.5614 5.5614 5.8299 5.8299 5.8299 5.8299 6.0583 6.0583 6.0583 6.0583 6.9571 6.9571 6.9571 6.9571 8.6728 8.6728 8.6728 8.6728 9.0512 9.0512 k =-0.5000 0.1807 0.6537 ( 3724 PWs) bands (ev): 4.6653 4.6653 4.6653 4.6653 5.2974 5.2974 5.2974 5.2974 5.4423 5.4423 5.4423 5.4423 5.5609 5.5609 5.5609 5.5609 5.8284 5.8284 5.8284 5.8284 6.0582 6.0582 6.0582 6.0582 6.9557 6.9557 6.9557 6.9557 8.6751 8.6751 8.6751 8.6751 9.0556 9.0556 Writing output data file LaNi.save init_run : 2.82s CPU 13.09s WALL ( 1 calls) electrons : 657.17s CPU 665.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.32s CPU 1.39s WALL ( 1 calls) Called by electrons: c_bands : 657.16s CPU 664.92s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.75s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.04s CPU 0.48s WALL ( 1 calls) newd : 0.18s CPU 0.44s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 410 calls) cegterg : 583.92s CPU 588.26s WALL ( 1199 calls) Called by sum_band: Called by *egterg: h_psi : 341.72s CPU 352.81s WALL ( 21239 calls) s_psi : 25.88s CPU 26.36s WALL ( 21239 calls) g_psi : 0.72s CPU 0.87s WALL ( 19630 calls) cdiaghg : 148.22s CPU 144.28s WALL ( 20040 calls) cegterg:over : 48.06s CPU 43.24s WALL ( 19630 calls) cegterg:upda : 6.83s CPU 11.36s WALL ( 19630 calls) cegterg:last : 7.51s CPU 9.09s WALL ( 4009 calls) Called by h_psi: h_psi:vloc : 268.95s CPU 278.61s WALL ( 21239 calls) h_psi:vnl : 72.50s CPU 73.34s WALL ( 21239 calls) add_vuspsi : 24.14s CPU 29.86s WALL ( 21239 calls) General routines calbec : 48.29s CPU 43.37s WALL ( 21239 calls) fft : 0.20s CPU 1.37s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 256.41s CPU 265.27s WALL ( 1687180 calls) interpolate : 0.14s CPU 0.14s WALL ( 4 calls) davcio : 0.02s CPU 1.69s WALL ( 820 calls) Parallel routines fft_scatter : 147.34s CPU 152.41s WALL ( 1687203 calls) PWSCF : 11m46.60s CPU 13m59.05s WALL This run was terminated on: 11:29:58 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=