Program PWSCF v.5.1.1 starts on 28Oct2015 at 9:10:21 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: ./BC2N.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 25 13 4 682 265 45 Max 26 14 5 688 277 48 Sum 1231 669 205 32883 12969 2233 bravais-lattice index = 14 lattice parameter (alat) = 6.9069 a.u. unit-cell volume = 329.1787 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.906948 celldm(2)= 1.000000 celldm(3)= 1.002736 celldm(4)= 0.050593 celldm(5)= 0.050593 celldm(6)= 0.050419 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.050419 0.998728 0.000000 ) a(3) = ( 0.050731 0.048235 1.000290 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.050483 -0.048282 ) b(2) = ( 0.000000 1.001273 -0.048282 ) b(3) = ( 0.000000 0.000000 0.999711 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 389 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.5000000 -0.0252414 -0.0241412), wk = 0.0025707 k( 2) = ( 0.4886364 -0.0246677 -0.0235925), wk = 0.0025707 k( 3) = ( 0.4772727 -0.0240941 -0.0230438), wk = 0.0025707 k( 4) = ( 0.4659091 -0.0235204 -0.0224952), wk = 0.0025707 k( 5) = ( 0.4545455 -0.0229467 -0.0219465), wk = 0.0025707 k( 6) = ( 0.4431818 -0.0223731 -0.0213979), wk = 0.0025707 k( 7) = ( 0.4318182 -0.0217994 -0.0208492), wk = 0.0025707 k( 8) = ( 0.4204545 -0.0212257 -0.0203005), wk = 0.0025707 k( 9) = ( 0.4090909 -0.0206521 -0.0197519), wk = 0.0025707 k( 10) = ( 0.3977273 -0.0200784 -0.0192032), wk = 0.0025707 k( 11) = ( 0.3863636 -0.0195047 -0.0186545), wk = 0.0025707 k( 12) = ( 0.3750000 -0.0189311 -0.0181059), wk = 0.0025707 k( 13) = ( 0.3636364 -0.0183574 -0.0175572), wk = 0.0025707 k( 14) = ( 0.3522727 -0.0177837 -0.0170086), wk = 0.0025707 k( 15) = ( 0.3409091 -0.0172101 -0.0164599), wk = 0.0025707 k( 16) = ( 0.3295455 -0.0166364 -0.0159112), wk = 0.0025707 k( 17) = ( 0.3181818 -0.0160627 -0.0153626), wk = 0.0025707 k( 18) = ( 0.3068182 -0.0154891 -0.0148139), wk = 0.0025707 k( 19) = ( 0.2954545 -0.0149154 -0.0142652), wk = 0.0025707 k( 20) = ( 0.2840909 -0.0143417 -0.0137166), wk = 0.0025707 k( 21) = ( 0.2727273 -0.0137680 -0.0131679), wk = 0.0025707 k( 22) = ( 0.2613636 -0.0131944 -0.0126192), wk = 0.0025707 k( 23) = ( 0.2500000 -0.0126207 -0.0120706), wk = 0.0025707 k( 24) = ( 0.2386364 -0.0120470 -0.0115219), wk = 0.0025707 k( 25) = ( 0.2272727 -0.0114734 -0.0109733), wk = 0.0025707 k( 26) = ( 0.2159091 -0.0108997 -0.0104246), wk = 0.0025707 k( 27) = ( 0.2045454 -0.0103260 -0.0098759), wk = 0.0025707 k( 28) = ( 0.1931818 -0.0097524 -0.0093273), wk = 0.0025707 k( 29) = ( 0.1818182 -0.0091787 -0.0087786), wk = 0.0025707 k( 30) = ( 0.1704546 -0.0086050 -0.0082299), wk = 0.0025707 k( 31) = ( 0.1590909 -0.0080314 -0.0076813), wk = 0.0025707 k( 32) = ( 0.1477273 -0.0074577 -0.0071326), wk = 0.0025707 k( 33) = ( 0.1363636 -0.0068840 -0.0065840), wk = 0.0025707 k( 34) = ( 0.1250000 -0.0063104 -0.0060353), wk = 0.0025707 k( 35) = ( 0.1136364 -0.0057367 -0.0054866), wk = 0.0025707 k( 36) = ( 0.1022727 -0.0051630 -0.0049380), wk = 0.0025707 k( 37) = ( 0.0909091 -0.0045893 -0.0043893), wk = 0.0025707 k( 38) = ( 0.0795455 -0.0040157 -0.0038406), wk = 0.0025707 k( 39) = ( 0.0681818 -0.0034420 -0.0032920), wk = 0.0025707 k( 40) = ( 0.0568182 -0.0028683 -0.0027433), wk = 0.0025707 k( 41) = ( 0.0454546 -0.0022947 -0.0021947), wk = 0.0025707 k( 42) = ( 0.0340909 -0.0017210 -0.0016460), wk = 0.0025707 k( 43) = ( 0.0227273 -0.0011473 -0.0010973), wk = 0.0025707 k( 44) = ( 0.0113636 -0.0005737 -0.0005487), wk = 0.0025707 k( 45) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 46) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 47) = ( 0.0000000 0.0113781 -0.0005487), wk = 0.0025707 k( 48) = ( 0.0000000 0.0227562 -0.0010973), wk = 0.0025707 k( 49) = ( 0.0000000 0.0341343 -0.0016460), wk = 0.0025707 k( 50) = ( 0.0000000 0.0455124 -0.0021947), wk = 0.0025707 k( 51) = ( 0.0000000 0.0568905 -0.0027433), wk = 0.0025707 k( 52) = ( 0.0000000 0.0682686 -0.0032920), wk = 0.0025707 k( 53) = ( 0.0000000 0.0796467 -0.0038406), wk = 0.0025707 k( 54) = ( 0.0000000 0.0910249 -0.0043893), wk = 0.0025707 k( 55) = ( 0.0000000 0.1024030 -0.0049380), wk = 0.0025707 k( 56) = ( 0.0000000 0.1137811 -0.0054866), wk = 0.0025707 k( 57) = ( 0.0000000 0.1251592 -0.0060353), wk = 0.0025707 k( 58) = ( 0.0000000 0.1365373 -0.0065840), wk = 0.0025707 k( 59) = ( 0.0000000 0.1479154 -0.0071326), wk = 0.0025707 k( 60) = ( 0.0000000 0.1592935 -0.0076813), wk = 0.0025707 k( 61) = ( 0.0000000 0.1706716 -0.0082299), wk = 0.0025707 k( 62) = ( 0.0000000 0.1820497 -0.0087786), wk = 0.0025707 k( 63) = ( 0.0000000 0.1934278 -0.0093273), wk = 0.0025707 k( 64) = ( 0.0000000 0.2048059 -0.0098759), wk = 0.0025707 k( 65) = ( 0.0000000 0.2161840 -0.0104246), wk = 0.0025707 k( 66) = ( 0.0000000 0.2275621 -0.0109733), wk = 0.0025707 k( 67) = ( 0.0000000 0.2389403 -0.0115219), wk = 0.0025707 k( 68) = ( 0.0000000 0.2503184 -0.0120706), wk = 0.0025707 k( 69) = ( 0.0000000 0.2616965 -0.0126192), wk = 0.0025707 k( 70) = ( 0.0000000 0.2730746 -0.0131679), wk = 0.0025707 k( 71) = ( 0.0000000 0.2844527 -0.0137166), wk = 0.0025707 k( 72) = ( 0.0000000 0.2958308 -0.0142652), wk = 0.0025707 k( 73) = ( 0.0000000 0.3072089 -0.0148139), wk = 0.0025707 k( 74) = ( 0.0000000 0.3185870 -0.0153626), wk = 0.0025707 k( 75) = ( 0.0000000 0.3299651 -0.0159112), wk = 0.0025707 k( 76) = ( 0.0000000 0.3413432 -0.0164599), wk = 0.0025707 k( 77) = ( 0.0000000 0.3527213 -0.0170086), wk = 0.0025707 k( 78) = ( 0.0000000 0.3640994 -0.0175572), wk = 0.0025707 k( 79) = ( 0.0000000 0.3754775 -0.0181059), wk = 0.0025707 k( 80) = ( 0.0000000 0.3868557 -0.0186545), wk = 0.0025707 k( 81) = ( 0.0000000 0.3982338 -0.0192032), wk = 0.0025707 k( 82) = ( 0.0000000 0.4096119 -0.0197519), wk = 0.0025707 k( 83) = ( 0.0000000 0.4209900 -0.0203005), wk = 0.0025707 k( 84) = ( 0.0000000 0.4323681 -0.0208492), wk = 0.0025707 k( 85) = ( 0.0000000 0.4437462 -0.0213979), wk = 0.0025707 k( 86) = ( 0.0000000 0.4551243 -0.0219465), wk = 0.0025707 k( 87) = ( 0.0000000 0.4665024 -0.0224952), wk = 0.0025707 k( 88) = ( 0.0000000 0.4778805 -0.0230438), wk = 0.0025707 k( 89) = ( 0.0000000 0.4892586 -0.0235925), wk = 0.0025707 k( 90) = ( 0.0000000 0.5006367 -0.0241412), wk = 0.0025707 k( 91) = ( 0.5000000 0.4753953 -0.0482823), wk = 0.0025707 k( 92) = ( 0.4916667 0.4674721 -0.0474776), wk = 0.0025707 k( 93) = ( 0.4833333 0.4595488 -0.0466729), wk = 0.0025707 k( 94) = ( 0.4750000 0.4516255 -0.0458682), wk = 0.0025707 k( 95) = ( 0.4666667 0.4437023 -0.0450635), wk = 0.0025707 k( 96) = ( 0.4583333 0.4357790 -0.0442588), wk = 0.0025707 k( 97) = ( 0.4500000 0.4278558 -0.0434541), wk = 0.0025707 k( 98) = ( 0.4416667 0.4199325 -0.0426494), wk = 0.0025707 k( 99) = ( 0.4333333 0.4120093 -0.0418447), wk = 0.0025707 k( 100) = ( 0.4250000 0.4040860 -0.0410400), wk = 0.0025707 k( 101) = ( 0.4166667 0.3961628 -0.0402353), wk = 0.0025707 k( 102) = ( 0.4083333 0.3882395 -0.0394306), wk = 0.0025707 k( 103) = ( 0.4000000 0.3803162 -0.0386259), wk = 0.0025707 k( 104) = ( 0.3916667 0.3723930 -0.0378212), wk = 0.0025707 k( 105) = ( 0.3833333 0.3644697 -0.0370165), wk = 0.0025707 k( 106) = ( 0.3750000 0.3565465 -0.0362118), wk = 0.0025707 k( 107) = ( 0.3666667 0.3486232 -0.0354071), wk = 0.0025707 k( 108) = ( 0.3583333 0.3407000 -0.0346023), wk = 0.0025707 k( 109) = ( 0.3500000 0.3327767 -0.0337976), wk = 0.0025707 k( 110) = ( 0.3416667 0.3248535 -0.0329929), wk = 0.0025707 k( 111) = ( 0.3333333 0.3169302 -0.0321882), wk = 0.0025707 k( 112) = ( 0.3250000 0.3090069 -0.0313835), wk = 0.0025707 k( 113) = ( 0.3166667 0.3010837 -0.0305788), wk = 0.0025707 k( 114) = ( 0.3083333 0.2931604 -0.0297741), wk = 0.0025707 k( 115) = ( 0.3000000 0.2852372 -0.0289694), wk = 0.0025707 k( 116) = ( 0.2916667 0.2773139 -0.0281647), wk = 0.0025707 k( 117) = ( 0.2833333 0.2693907 -0.0273600), wk = 0.0025707 k( 118) = ( 0.2750000 0.2614674 -0.0265553), wk = 0.0025707 k( 119) = ( 0.2666667 0.2535442 -0.0257506), wk = 0.0025707 k( 120) = ( 0.2583333 0.2456209 -0.0249459), wk = 0.0025707 k( 121) = ( 0.2500000 0.2376977 -0.0241412), wk = 0.0025707 k( 122) = ( 0.2416667 0.2297744 -0.0233365), wk = 0.0025707 k( 123) = ( 0.2333333 0.2218511 -0.0225318), wk = 0.0025707 k( 124) = ( 0.2250000 0.2139279 -0.0217271), wk = 0.0025707 k( 125) = ( 0.2166667 0.2060046 -0.0209224), wk = 0.0025707 k( 126) = ( 0.2083333 0.1980814 -0.0201176), wk = 0.0025707 k( 127) = ( 0.2000000 0.1901581 -0.0193129), wk = 0.0025707 k( 128) = ( 0.1916667 0.1822349 -0.0185082), wk = 0.0025707 k( 129) = ( 0.1833333 0.1743116 -0.0177035), wk = 0.0025707 k( 130) = ( 0.1750000 0.1663884 -0.0168988), wk = 0.0025707 k( 131) = ( 0.1666667 0.1584651 -0.0160941), wk = 0.0025707 k( 132) = ( 0.1583333 0.1505418 -0.0152894), wk = 0.0025707 k( 133) = ( 0.1500000 0.1426186 -0.0144847), wk = 0.0025707 k( 134) = ( 0.1416667 0.1346953 -0.0136800), wk = 0.0025707 k( 135) = ( 0.1333333 0.1267721 -0.0128753), wk = 0.0025707 k( 136) = ( 0.1250000 0.1188488 -0.0120706), wk = 0.0025707 k( 137) = ( 0.1166667 0.1109256 -0.0112659), wk = 0.0025707 k( 138) = ( 0.1083333 0.1030023 -0.0104612), wk = 0.0025707 k( 139) = ( 0.1000000 0.0950791 -0.0096565), wk = 0.0025707 k( 140) = ( 0.0916667 0.0871558 -0.0088518), wk = 0.0025707 k( 141) = ( 0.0833333 0.0792325 -0.0080471), wk = 0.0025707 k( 142) = ( 0.0750000 0.0713093 -0.0072424), wk = 0.0025707 k( 143) = ( 0.0666667 0.0633860 -0.0064376), wk = 0.0025707 k( 144) = ( 0.0583333 0.0554628 -0.0056329), wk = 0.0025707 k( 145) = ( 0.0500000 0.0475395 -0.0048282), wk = 0.0025707 k( 146) = ( 0.0416667 0.0396163 -0.0040235), wk = 0.0025707 k( 147) = ( 0.0333333 0.0316930 -0.0032188), wk = 0.0025707 k( 148) = ( 0.0250000 0.0237698 -0.0024141), wk = 0.0025707 k( 149) = ( 0.0166667 0.0158465 -0.0016094), wk = 0.0025707 k( 150) = ( 0.0083333 0.0079233 -0.0008047), wk = 0.0025707 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 153) = ( 0.0000000 0.0000000 0.0116245), wk = 0.0025707 k( 154) = ( 0.0000000 0.0000000 0.0232491), wk = 0.0025707 k( 155) = ( 0.0000000 0.0000000 0.0348736), wk = 0.0025707 k( 156) = ( 0.0000000 0.0000000 0.0464982), wk = 0.0025707 k( 157) = ( 0.0000000 0.0000000 0.0581227), wk = 0.0025707 k( 158) = ( 0.0000000 0.0000000 0.0697472), wk = 0.0025707 k( 159) = ( 0.0000000 0.0000000 0.0813718), wk = 0.0025707 k( 160) = ( 0.0000000 0.0000000 0.0929963), wk = 0.0025707 k( 161) = ( 0.0000000 0.0000000 0.1046209), wk = 0.0025707 k( 162) = ( 0.0000000 0.0000000 0.1162454), wk = 0.0025707 k( 163) = ( 0.0000000 0.0000000 0.1278700), wk = 0.0025707 k( 164) = ( 0.0000000 0.0000000 0.1394945), wk = 0.0025707 k( 165) = ( 0.0000000 0.0000000 0.1511190), wk = 0.0025707 k( 166) = ( 0.0000000 0.0000000 0.1627436), wk = 0.0025707 k( 167) = ( 0.0000000 0.0000000 0.1743681), wk = 0.0025707 k( 168) = ( 0.0000000 0.0000000 0.1859927), wk = 0.0025707 k( 169) = ( 0.0000000 0.0000000 0.1976172), wk = 0.0025707 k( 170) = ( 0.0000000 0.0000000 0.2092417), wk = 0.0025707 k( 171) = ( 0.0000000 0.0000000 0.2208663), wk = 0.0025707 k( 172) = ( 0.0000000 0.0000000 0.2324908), wk = 0.0025707 k( 173) = ( 0.0000000 0.0000000 0.2441154), wk = 0.0025707 k( 174) = ( 0.0000000 0.0000000 0.2557399), wk = 0.0025707 k( 175) = ( 0.0000000 0.0000000 0.2673644), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.2789890), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.2906135), wk = 0.0025707 k( 178) = ( 0.0000000 0.0000000 0.3022381), wk = 0.0025707 k( 179) = ( 0.0000000 0.0000000 0.3138626), wk = 0.0025707 k( 180) = ( 0.0000000 0.0000000 0.3254872), wk = 0.0025707 k( 181) = ( 0.0000000 0.0000000 0.3371117), wk = 0.0025707 k( 182) = ( 0.0000000 0.0000000 0.3487362), wk = 0.0025707 k( 183) = ( 0.0000000 0.0000000 0.3603608), wk = 0.0025707 k( 184) = ( 0.0000000 0.0000000 0.3719853), wk = 0.0025707 k( 185) = ( 0.0000000 0.0000000 0.3836099), wk = 0.0025707 k( 186) = ( 0.0000000 0.0000000 0.3952344), wk = 0.0025707 k( 187) = ( 0.0000000 0.0000000 0.4068589), wk = 0.0025707 k( 188) = ( 0.0000000 0.0000000 0.4184835), wk = 0.0025707 k( 189) = ( 0.0000000 0.0000000 0.4301080), wk = 0.0025707 k( 190) = ( 0.0000000 0.0000000 0.4417326), wk = 0.0025707 k( 191) = ( 0.0000000 0.0000000 0.4533571), wk = 0.0025707 k( 192) = ( 0.0000000 0.0000000 0.4649816), wk = 0.0025707 k( 193) = ( 0.0000000 0.0000000 0.4766062), wk = 0.0025707 k( 194) = ( 0.0000000 0.0000000 0.4882307), wk = 0.0025707 k( 195) = ( 0.0000000 0.0000000 0.4998553), wk = 0.0025707 k( 196) = ( 0.5000000 -0.0252414 0.4757141), wk = 0.0025707 k( 197) = ( 0.4916667 -0.0248207 0.4677855), wk = 0.0025707 k( 198) = ( 0.4833333 -0.0244000 0.4598570), wk = 0.0025707 k( 199) = ( 0.4750000 -0.0239793 0.4519284), wk = 0.0025707 k( 200) = ( 0.4666667 -0.0235587 0.4439998), wk = 0.0025707 k( 201) = ( 0.4583333 -0.0231380 0.4360713), wk = 0.0025707 k( 202) = ( 0.4500000 -0.0227173 0.4281427), wk = 0.0025707 k( 203) = ( 0.4416667 -0.0222966 0.4202141), wk = 0.0025707 k( 204) = ( 0.4333333 -0.0218759 0.4122855), wk = 0.0025707 k( 205) = ( 0.4250000 -0.0214552 0.4043570), wk = 0.0025707 k( 206) = ( 0.4166667 -0.0210345 0.3964284), wk = 0.0025707 k( 207) = ( 0.4083333 -0.0206138 0.3884998), wk = 0.0025707 k( 208) = ( 0.4000000 -0.0201931 0.3805713), wk = 0.0025707 k( 209) = ( 0.3916667 -0.0197724 0.3726427), wk = 0.0025707 k( 210) = ( 0.3833333 -0.0193518 0.3647141), wk = 0.0025707 k( 211) = ( 0.3750000 -0.0189311 0.3567856), wk = 0.0025707 k( 212) = ( 0.3666667 -0.0185104 0.3488570), wk = 0.0025707 k( 213) = ( 0.3583333 -0.0180897 0.3409284), wk = 0.0025707 k( 214) = ( 0.3500000 -0.0176690 0.3329999), wk = 0.0025707 k( 215) = ( 0.3416667 -0.0172483 0.3250713), wk = 0.0025707 k( 216) = ( 0.3333333 -0.0168276 0.3171427), wk = 0.0025707 k( 217) = ( 0.3250000 -0.0164069 0.3092142), wk = 0.0025707 k( 218) = ( 0.3166667 -0.0159862 0.3012856), wk = 0.0025707 k( 219) = ( 0.3083333 -0.0155655 0.2933570), wk = 0.0025707 k( 220) = ( 0.3000000 -0.0151449 0.2854285), wk = 0.0025707 k( 221) = ( 0.2916667 -0.0147242 0.2774999), wk = 0.0025707 k( 222) = ( 0.2833333 -0.0143035 0.2695713), wk = 0.0025707 k( 223) = ( 0.2750000 -0.0138828 0.2616428), wk = 0.0025707 k( 224) = ( 0.2666667 -0.0134621 0.2537142), wk = 0.0025707 k( 225) = ( 0.2583333 -0.0130414 0.2457856), wk = 0.0025707 k( 226) = ( 0.2500000 -0.0126207 0.2378570), wk = 0.0025707 k( 227) = ( 0.2416667 -0.0122000 0.2299285), wk = 0.0025707 k( 228) = ( 0.2333333 -0.0117793 0.2219999), wk = 0.0025707 k( 229) = ( 0.2250000 -0.0113586 0.2140713), wk = 0.0025707 k( 230) = ( 0.2166667 -0.0109379 0.2061428), wk = 0.0025707 k( 231) = ( 0.2083333 -0.0105173 0.1982142), wk = 0.0025707 k( 232) = ( 0.2000000 -0.0100966 0.1902856), wk = 0.0025707 k( 233) = ( 0.1916667 -0.0096759 0.1823571), wk = 0.0025707 k( 234) = ( 0.1833333 -0.0092552 0.1744285), wk = 0.0025707 k( 235) = ( 0.1750000 -0.0088345 0.1664999), wk = 0.0025707 k( 236) = ( 0.1666667 -0.0084138 0.1585714), wk = 0.0025707 k( 237) = ( 0.1583333 -0.0079931 0.1506428), wk = 0.0025707 k( 238) = ( 0.1500000 -0.0075724 0.1427142), wk = 0.0025707 k( 239) = ( 0.1416667 -0.0071517 0.1347857), wk = 0.0025707 k( 240) = ( 0.1333333 -0.0067310 0.1268571), wk = 0.0025707 k( 241) = ( 0.1250000 -0.0063104 0.1189285), wk = 0.0025707 k( 242) = ( 0.1166667 -0.0058897 0.1110000), wk = 0.0025707 k( 243) = ( 0.1083333 -0.0054690 0.1030714), wk = 0.0025707 k( 244) = ( 0.1000000 -0.0050483 0.0951428), wk = 0.0025707 k( 245) = ( 0.0916667 -0.0046276 0.0872143), wk = 0.0025707 k( 246) = ( 0.0833333 -0.0042069 0.0792857), wk = 0.0025707 k( 247) = ( 0.0750000 -0.0037862 0.0713571), wk = 0.0025707 k( 248) = ( 0.0666667 -0.0033655 0.0634285), wk = 0.0025707 k( 249) = ( 0.0583333 -0.0029448 0.0555000), wk = 0.0025707 k( 250) = ( 0.0500000 -0.0025241 0.0475714), wk = 0.0025707 k( 251) = ( 0.0416667 -0.0021035 0.0396428), wk = 0.0025707 k( 252) = ( 0.0333333 -0.0016828 0.0317143), wk = 0.0025707 k( 253) = ( 0.0250000 -0.0012621 0.0237857), wk = 0.0025707 k( 254) = ( 0.0166667 -0.0008414 0.0158571), wk = 0.0025707 k( 255) = ( 0.0083333 -0.0004207 0.0079286), wk = 0.0025707 k( 256) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 257) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 258) = ( 0.0000000 0.0083439 0.0079286), wk = 0.0025707 k( 259) = ( 0.0000000 0.0166879 0.0158571), wk = 0.0025707 k( 260) = ( 0.0000000 0.0250318 0.0237857), wk = 0.0025707 k( 261) = ( 0.0000000 0.0333758 0.0317143), wk = 0.0025707 k( 262) = ( 0.0000000 0.0417197 0.0396428), wk = 0.0025707 k( 263) = ( 0.0000000 0.0500637 0.0475714), wk = 0.0025707 k( 264) = ( 0.0000000 0.0584076 0.0555000), wk = 0.0025707 k( 265) = ( 0.0000000 0.0667516 0.0634285), wk = 0.0025707 k( 266) = ( 0.0000000 0.0750955 0.0713571), wk = 0.0025707 k( 267) = ( 0.0000000 0.0834395 0.0792857), wk = 0.0025707 k( 268) = ( 0.0000000 0.0917834 0.0872143), wk = 0.0025707 k( 269) = ( 0.0000000 0.1001273 0.0951428), wk = 0.0025707 k( 270) = ( 0.0000000 0.1084713 0.1030714), wk = 0.0025707 k( 271) = ( 0.0000000 0.1168152 0.1110000), wk = 0.0025707 k( 272) = ( 0.0000000 0.1251592 0.1189285), wk = 0.0025707 k( 273) = ( 0.0000000 0.1335031 0.1268571), wk = 0.0025707 k( 274) = ( 0.0000000 0.1418471 0.1347857), wk = 0.0025707 k( 275) = ( 0.0000000 0.1501910 0.1427142), wk = 0.0025707 k( 276) = ( 0.0000000 0.1585350 0.1506428), wk = 0.0025707 k( 277) = ( 0.0000000 0.1668789 0.1585714), wk = 0.0025707 k( 278) = ( 0.0000000 0.1752229 0.1664999), wk = 0.0025707 k( 279) = ( 0.0000000 0.1835668 0.1744285), wk = 0.0025707 k( 280) = ( 0.0000000 0.1919107 0.1823571), wk = 0.0025707 k( 281) = ( 0.0000000 0.2002547 0.1902856), wk = 0.0025707 k( 282) = ( 0.0000000 0.2085986 0.1982142), wk = 0.0025707 k( 283) = ( 0.0000000 0.2169426 0.2061428), wk = 0.0025707 k( 284) = ( 0.0000000 0.2252865 0.2140713), wk = 0.0025707 k( 285) = ( 0.0000000 0.2336305 0.2219999), wk = 0.0025707 k( 286) = ( 0.0000000 0.2419744 0.2299285), wk = 0.0025707 k( 287) = ( 0.0000000 0.2503184 0.2378570), wk = 0.0025707 k( 288) = ( 0.0000000 0.2586623 0.2457856), wk = 0.0025707 k( 289) = ( 0.0000000 0.2670063 0.2537142), wk = 0.0025707 k( 290) = ( 0.0000000 0.2753502 0.2616428), wk = 0.0025707 k( 291) = ( 0.0000000 0.2836941 0.2695713), wk = 0.0025707 k( 292) = ( 0.0000000 0.2920381 0.2774999), wk = 0.0025707 k( 293) = ( 0.0000000 0.3003820 0.2854285), wk = 0.0025707 k( 294) = ( 0.0000000 0.3087260 0.2933570), wk = 0.0025707 k( 295) = ( 0.0000000 0.3170699 0.3012856), wk = 0.0025707 k( 296) = ( 0.0000000 0.3254139 0.3092142), wk = 0.0025707 k( 297) = ( 0.0000000 0.3337578 0.3171427), wk = 0.0025707 k( 298) = ( 0.0000000 0.3421018 0.3250713), wk = 0.0025707 k( 299) = ( 0.0000000 0.3504457 0.3329999), wk = 0.0025707 k( 300) = ( 0.0000000 0.3587896 0.3409284), wk = 0.0025707 k( 301) = ( 0.0000000 0.3671336 0.3488570), wk = 0.0025707 k( 302) = ( 0.0000000 0.3754775 0.3567856), wk = 0.0025707 k( 303) = ( 0.0000000 0.3838215 0.3647141), wk = 0.0025707 k( 304) = ( 0.0000000 0.3921654 0.3726427), wk = 0.0025707 k( 305) = ( 0.0000000 0.4005094 0.3805713), wk = 0.0025707 k( 306) = ( 0.0000000 0.4088533 0.3884998), wk = 0.0025707 k( 307) = ( 0.0000000 0.4171973 0.3964284), wk = 0.0025707 k( 308) = ( 0.0000000 0.4255412 0.4043570), wk = 0.0025707 k( 309) = ( 0.0000000 0.4338852 0.4122855), wk = 0.0025707 k( 310) = ( 0.0000000 0.4422291 0.4202141), wk = 0.0025707 k( 311) = ( 0.0000000 0.4505731 0.4281427), wk = 0.0025707 k( 312) = ( 0.0000000 0.4589170 0.4360713), wk = 0.0025707 k( 313) = ( 0.0000000 0.4672609 0.4439998), wk = 0.0025707 k( 314) = ( 0.0000000 0.4756049 0.4519284), wk = 0.0025707 k( 315) = ( 0.0000000 0.4839488 0.4598570), wk = 0.0025707 k( 316) = ( 0.0000000 0.4922928 0.4677855), wk = 0.0025707 k( 317) = ( 0.0000000 0.5006367 0.4757141), wk = 0.0025707 k( 318) = ( 0.5000000 0.4753953 0.4515729), wk = 0.0025707 k( 319) = ( 0.4929577 0.4686996 0.4452127), wk = 0.0025707 k( 320) = ( 0.4859155 0.4620039 0.4388526), wk = 0.0025707 k( 321) = ( 0.4788732 0.4553082 0.4324924), wk = 0.0025707 k( 322) = ( 0.4718310 0.4486125 0.4261322), wk = 0.0025707 k( 323) = ( 0.4647887 0.4419168 0.4197720), wk = 0.0025707 k( 324) = ( 0.4577465 0.4352211 0.4134118), wk = 0.0025707 k( 325) = ( 0.4507042 0.4285254 0.4070517), wk = 0.0025707 k( 326) = ( 0.4436620 0.4218296 0.4006915), wk = 0.0025707 k( 327) = ( 0.4366197 0.4151339 0.3943313), wk = 0.0025707 k( 328) = ( 0.4295775 0.4084382 0.3879711), wk = 0.0025707 k( 329) = ( 0.4225352 0.4017425 0.3816109), wk = 0.0025707 k( 330) = ( 0.4154930 0.3950468 0.3752507), wk = 0.0025707 k( 331) = ( 0.4084507 0.3883511 0.3688906), wk = 0.0025707 k( 332) = ( 0.4014085 0.3816554 0.3625304), wk = 0.0025707 k( 333) = ( 0.3943662 0.3749597 0.3561702), wk = 0.0025707 k( 334) = ( 0.3873239 0.3682640 0.3498100), wk = 0.0025707 k( 335) = ( 0.3802817 0.3615683 0.3434498), wk = 0.0025707 k( 336) = ( 0.3732394 0.3548726 0.3370897), wk = 0.0025707 k( 337) = ( 0.3661972 0.3481768 0.3307295), wk = 0.0025707 k( 338) = ( 0.3591549 0.3414811 0.3243693), wk = 0.0025707 k( 339) = ( 0.3521127 0.3347854 0.3180091), wk = 0.0025707 k( 340) = ( 0.3450704 0.3280897 0.3116489), wk = 0.0025707 k( 341) = ( 0.3380282 0.3213940 0.3052887), wk = 0.0025707 k( 342) = ( 0.3309859 0.3146983 0.2989286), wk = 0.0025707 k( 343) = ( 0.3239437 0.3080026 0.2925684), wk = 0.0025707 k( 344) = ( 0.3169014 0.3013069 0.2862082), wk = 0.0025707 k( 345) = ( 0.3098592 0.2946112 0.2798480), wk = 0.0025707 k( 346) = ( 0.3028169 0.2879155 0.2734878), wk = 0.0025707 k( 347) = ( 0.2957746 0.2812198 0.2671276), wk = 0.0025707 k( 348) = ( 0.2887324 0.2745240 0.2607675), wk = 0.0025707 k( 349) = ( 0.2816901 0.2678283 0.2544073), wk = 0.0025707 k( 350) = ( 0.2746479 0.2611326 0.2480471), wk = 0.0025707 k( 351) = ( 0.2676056 0.2544369 0.2416869), wk = 0.0025707 k( 352) = ( 0.2605634 0.2477412 0.2353267), wk = 0.0025707 k( 353) = ( 0.2535211 0.2410455 0.2289666), wk = 0.0025707 k( 354) = ( 0.2464789 0.2343498 0.2226064), wk = 0.0025707 k( 355) = ( 0.2394366 0.2276541 0.2162462), wk = 0.0025707 k( 356) = ( 0.2323944 0.2209584 0.2098860), wk = 0.0025707 k( 357) = ( 0.2253521 0.2142627 0.2035258), wk = 0.0025707 k( 358) = ( 0.2183099 0.2075670 0.1971656), wk = 0.0025707 k( 359) = ( 0.2112676 0.2008713 0.1908055), wk = 0.0025707 k( 360) = ( 0.2042253 0.1941755 0.1844453), wk = 0.0025707 k( 361) = ( 0.1971831 0.1874798 0.1780851), wk = 0.0025707 k( 362) = ( 0.1901409 0.1807841 0.1717249), wk = 0.0025707 k( 363) = ( 0.1830986 0.1740884 0.1653647), wk = 0.0025707 k( 364) = ( 0.1760563 0.1673927 0.1590046), wk = 0.0025707 k( 365) = ( 0.1690141 0.1606970 0.1526444), wk = 0.0025707 k( 366) = ( 0.1619718 0.1540013 0.1462842), wk = 0.0025707 k( 367) = ( 0.1549296 0.1473056 0.1399240), wk = 0.0025707 k( 368) = ( 0.1478873 0.1406099 0.1335638), wk = 0.0025707 k( 369) = ( 0.1408451 0.1339142 0.1272036), wk = 0.0025707 k( 370) = ( 0.1338028 0.1272185 0.1208435), wk = 0.0025707 k( 371) = ( 0.1267606 0.1205228 0.1144833), wk = 0.0025707 k( 372) = ( 0.1197183 0.1138270 0.1081231), wk = 0.0025707 k( 373) = ( 0.1126761 0.1071313 0.1017629), wk = 0.0025707 k( 374) = ( 0.1056338 0.1004356 0.0954027), wk = 0.0025707 k( 375) = ( 0.0985916 0.0937399 0.0890425), wk = 0.0025707 k( 376) = ( 0.0915493 0.0870442 0.0826824), wk = 0.0025707 k( 377) = ( 0.0845070 0.0803485 0.0763222), wk = 0.0025707 k( 378) = ( 0.0774648 0.0736528 0.0699620), wk = 0.0025707 k( 379) = ( 0.0704225 0.0669571 0.0636018), wk = 0.0025707 k( 380) = ( 0.0633803 0.0602614 0.0572416), wk = 0.0025707 k( 381) = ( 0.0563380 0.0535657 0.0508815), wk = 0.0025707 k( 382) = ( 0.0492958 0.0468700 0.0445213), wk = 0.0025707 k( 383) = ( 0.0422535 0.0401743 0.0381611), wk = 0.0025707 k( 384) = ( 0.0352113 0.0334785 0.0318009), wk = 0.0025707 k( 385) = ( 0.0281690 0.0267828 0.0254407), wk = 0.0025707 k( 386) = ( 0.0211268 0.0200871 0.0190805), wk = 0.0025707 k( 387) = ( 0.0140845 0.0133914 0.0127204), wk = 0.0025707 k( 388) = ( 0.0070422 0.0066957 0.0063602), wk = 0.0025707 k( 389) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 cryst. coord. k( 1) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.4886364 0.0000000 0.0000000), wk = 0.0025707 k( 3) = ( 0.4772727 0.0000000 -0.0000000), wk = 0.0025707 k( 4) = ( 0.4659091 0.0000000 -0.0000000), wk = 0.0025707 k( 5) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0025707 k( 6) = ( 0.4431818 0.0000000 0.0000000), wk = 0.0025707 k( 7) = ( 0.4318182 0.0000000 0.0000000), wk = 0.0025707 k( 8) = ( 0.4204545 0.0000000 0.0000000), wk = 0.0025707 k( 9) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0025707 k( 10) = ( 0.3977273 0.0000000 0.0000000), wk = 0.0025707 k( 11) = ( 0.3863636 -0.0000000 -0.0000000), wk = 0.0025707 k( 12) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0025707 k( 13) = ( 0.3636364 0.0000000 -0.0000000), wk = 0.0025707 k( 14) = ( 0.3522727 0.0000000 0.0000000), wk = 0.0025707 k( 15) = ( 0.3409091 0.0000000 0.0000000), wk = 0.0025707 k( 16) = ( 0.3295455 0.0000000 -0.0000000), wk = 0.0025707 k( 17) = ( 0.3181818 0.0000000 -0.0000000), wk = 0.0025707 k( 18) = ( 0.3068182 0.0000000 0.0000000), wk = 0.0025707 k( 19) = ( 0.2954545 0.0000000 0.0000000), wk = 0.0025707 k( 20) = ( 0.2840909 0.0000000 -0.0000000), wk = 0.0025707 k( 21) = ( 0.2727273 0.0000000 0.0000000), wk = 0.0025707 k( 22) = ( 0.2613636 0.0000000 0.0000000), wk = 0.0025707 k( 23) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0025707 k( 24) = ( 0.2386364 0.0000000 0.0000000), wk = 0.0025707 k( 25) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0025707 k( 26) = ( 0.2159091 0.0000000 0.0000000), wk = 0.0025707 k( 27) = ( 0.2045454 0.0000000 0.0000000), wk = 0.0025707 k( 28) = ( 0.1931818 -0.0000000 -0.0000000), wk = 0.0025707 k( 29) = ( 0.1818182 0.0000000 -0.0000000), wk = 0.0025707 k( 30) = ( 0.1704546 0.0000000 -0.0000000), wk = 0.0025707 k( 31) = ( 0.1590909 0.0000000 -0.0000000), wk = 0.0025707 k( 32) = ( 0.1477273 0.0000000 0.0000000), wk = 0.0025707 k( 33) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0025707 k( 34) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0025707 k( 35) = ( 0.1136364 0.0000000 0.0000000), wk = 0.0025707 k( 36) = ( 0.1022727 0.0000000 -0.0000000), wk = 0.0025707 k( 37) = ( 0.0909091 0.0000000 -0.0000000), wk = 0.0025707 k( 38) = ( 0.0795455 0.0000000 0.0000000), wk = 0.0025707 k( 39) = ( 0.0681818 0.0000000 0.0000000), wk = 0.0025707 k( 40) = ( 0.0568182 0.0000000 0.0000000), wk = 0.0025707 k( 41) = ( 0.0454546 -0.0000000 0.0000000), wk = 0.0025707 k( 42) = ( 0.0340909 0.0000000 0.0000000), wk = 0.0025707 k( 43) = ( 0.0227273 0.0000000 -0.0000000), wk = 0.0025707 k( 44) = ( 0.0113636 0.0000000 0.0000000), wk = 0.0025707 k( 45) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 46) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 47) = ( 0.0000000 0.0113636 0.0000000), wk = 0.0025707 k( 48) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0025707 k( 49) = ( 0.0000000 0.0340909 0.0000000), wk = 0.0025707 k( 50) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0025707 k( 51) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0025707 k( 52) = ( 0.0000000 0.0681818 0.0000000), wk = 0.0025707 k( 53) = ( 0.0000000 0.0795455 0.0000000), wk = 0.0025707 k( 54) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0025707 k( 55) = ( 0.0000000 0.1022727 0.0000000), wk = 0.0025707 k( 56) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0025707 k( 57) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0025707 k( 58) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0025707 k( 59) = ( 0.0000000 0.1477273 0.0000000), wk = 0.0025707 k( 60) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0025707 k( 61) = ( 0.0000000 0.1704545 -0.0000000), wk = 0.0025707 k( 62) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0025707 k( 63) = ( 0.0000000 0.1931818 0.0000000), wk = 0.0025707 k( 64) = ( 0.0000000 0.2045454 0.0000000), wk = 0.0025707 k( 65) = ( 0.0000000 0.2159091 0.0000000), wk = 0.0025707 k( 66) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0025707 k( 67) = ( 0.0000000 0.2386364 -0.0000000), wk = 0.0025707 k( 68) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0025707 k( 69) = ( 0.0000000 0.2613636 0.0000000), wk = 0.0025707 k( 70) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0025707 k( 71) = ( 0.0000000 0.2840909 0.0000000), wk = 0.0025707 k( 72) = ( 0.0000000 0.2954545 0.0000000), wk = 0.0025707 k( 73) = ( 0.0000000 0.3068182 0.0000000), wk = 0.0025707 k( 74) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0025707 k( 75) = ( 0.0000000 0.3295454 -0.0000000), wk = 0.0025707 k( 76) = ( 0.0000000 0.3409091 -0.0000000), wk = 0.0025707 k( 77) = ( 0.0000000 0.3522727 0.0000000), wk = 0.0025707 k( 78) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0025707 k( 79) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0025707 k( 80) = ( 0.0000000 0.3863636 0.0000000), wk = 0.0025707 k( 81) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0025707 k( 82) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0025707 k( 83) = ( 0.0000000 0.4204545 0.0000000), wk = 0.0025707 k( 84) = ( 0.0000000 0.4318182 0.0000000), wk = 0.0025707 k( 85) = ( 0.0000000 0.4431818 0.0000000), wk = 0.0025707 k( 86) = ( 0.0000000 0.4545454 0.0000000), wk = 0.0025707 k( 87) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0025707 k( 88) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0025707 k( 89) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0025707 k( 90) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025707 k( 91) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025707 k( 92) = ( 0.4916667 0.4916667 -0.0000000), wk = 0.0025707 k( 93) = ( 0.4833333 0.4833333 0.0000000), wk = 0.0025707 k( 94) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0025707 k( 95) = ( 0.4666667 0.4666667 0.0000000), wk = 0.0025707 k( 96) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0025707 k( 97) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0025707 k( 98) = ( 0.4416667 0.4416667 0.0000000), wk = 0.0025707 k( 99) = ( 0.4333333 0.4333333 0.0000000), wk = 0.0025707 k( 100) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0025707 k( 101) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0025707 k( 102) = ( 0.4083333 0.4083333 -0.0000000), wk = 0.0025707 k( 103) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0025707 k( 104) = ( 0.3916667 0.3916667 0.0000000), wk = 0.0025707 k( 105) = ( 0.3833333 0.3833333 0.0000000), wk = 0.0025707 k( 106) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0025707 k( 107) = ( 0.3666667 0.3666667 -0.0000000), wk = 0.0025707 k( 108) = ( 0.3583333 0.3583333 0.0000000), wk = 0.0025707 k( 109) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0025707 k( 110) = ( 0.3416667 0.3416667 0.0000000), wk = 0.0025707 k( 111) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025707 k( 112) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0025707 k( 113) = ( 0.3166667 0.3166667 0.0000000), wk = 0.0025707 k( 114) = ( 0.3083333 0.3083333 0.0000000), wk = 0.0025707 k( 115) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0025707 k( 116) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0025707 k( 117) = ( 0.2833333 0.2833333 0.0000000), wk = 0.0025707 k( 118) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0025707 k( 119) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0025707 k( 120) = ( 0.2583333 0.2583333 -0.0000000), wk = 0.0025707 k( 121) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0025707 k( 122) = ( 0.2416667 0.2416667 0.0000000), wk = 0.0025707 k( 123) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0025707 k( 124) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0025707 k( 125) = ( 0.2166667 0.2166667 0.0000000), wk = 0.0025707 k( 126) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0025707 k( 127) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0025707 k( 128) = ( 0.1916667 0.1916667 0.0000000), wk = 0.0025707 k( 129) = ( 0.1833333 0.1833333 -0.0000000), wk = 0.0025707 k( 130) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0025707 k( 131) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0025707 k( 132) = ( 0.1583333 0.1583333 -0.0000000), wk = 0.0025707 k( 133) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0025707 k( 134) = ( 0.1416667 0.1416667 0.0000000), wk = 0.0025707 k( 135) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0025707 k( 136) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0025707 k( 137) = ( 0.1166667 0.1166667 -0.0000000), wk = 0.0025707 k( 138) = ( 0.1083333 0.1083333 0.0000000), wk = 0.0025707 k( 139) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0025707 k( 140) = ( 0.0916667 0.0916667 -0.0000000), wk = 0.0025707 k( 141) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0025707 k( 142) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0025707 k( 143) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0025707 k( 144) = ( 0.0583333 0.0583333 0.0000000), wk = 0.0025707 k( 145) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0025707 k( 146) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0025707 k( 147) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0025707 k( 148) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0025707 k( 149) = ( 0.0166667 0.0166667 0.0000000), wk = 0.0025707 k( 150) = ( 0.0083333 0.0083333 0.0000000), wk = 0.0025707 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 153) = ( 0.0000000 0.0000000 0.0116279), wk = 0.0025707 k( 154) = ( 0.0000000 0.0000000 0.0232558), wk = 0.0025707 k( 155) = ( 0.0000000 0.0000000 0.0348837), wk = 0.0025707 k( 156) = ( 0.0000000 0.0000000 0.0465116), wk = 0.0025707 k( 157) = ( 0.0000000 0.0000000 0.0581395), wk = 0.0025707 k( 158) = ( 0.0000000 0.0000000 0.0697674), wk = 0.0025707 k( 159) = ( 0.0000000 0.0000000 0.0813954), wk = 0.0025707 k( 160) = ( 0.0000000 0.0000000 0.0930233), wk = 0.0025707 k( 161) = ( 0.0000000 0.0000000 0.1046512), wk = 0.0025707 k( 162) = ( 0.0000000 0.0000000 0.1162791), wk = 0.0025707 k( 163) = ( 0.0000000 0.0000000 0.1279070), wk = 0.0025707 k( 164) = ( 0.0000000 0.0000000 0.1395349), wk = 0.0025707 k( 165) = ( 0.0000000 0.0000000 0.1511628), wk = 0.0025707 k( 166) = ( 0.0000000 0.0000000 0.1627907), wk = 0.0025707 k( 167) = ( 0.0000000 0.0000000 0.1744186), wk = 0.0025707 k( 168) = ( 0.0000000 0.0000000 0.1860465), wk = 0.0025707 k( 169) = ( 0.0000000 0.0000000 0.1976744), wk = 0.0025707 k( 170) = ( 0.0000000 0.0000000 0.2093023), wk = 0.0025707 k( 171) = ( 0.0000000 0.0000000 0.2209302), wk = 0.0025707 k( 172) = ( 0.0000000 0.0000000 0.2325581), wk = 0.0025707 k( 173) = ( 0.0000000 0.0000000 0.2441860), wk = 0.0025707 k( 174) = ( 0.0000000 0.0000000 0.2558140), wk = 0.0025707 k( 175) = ( 0.0000000 0.0000000 0.2674419), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.2790698), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.2906977), wk = 0.0025707 k( 178) = ( 0.0000000 0.0000000 0.3023256), wk = 0.0025707 k( 179) = ( 0.0000000 0.0000000 0.3139535), wk = 0.0025707 k( 180) = ( 0.0000000 0.0000000 0.3255814), wk = 0.0025707 k( 181) = ( 0.0000000 0.0000000 0.3372093), wk = 0.0025707 k( 182) = ( 0.0000000 0.0000000 0.3488372), wk = 0.0025707 k( 183) = ( 0.0000000 0.0000000 0.3604651), wk = 0.0025707 k( 184) = ( 0.0000000 0.0000000 0.3720930), wk = 0.0025707 k( 185) = ( 0.0000000 0.0000000 0.3837209), wk = 0.0025707 k( 186) = ( 0.0000000 0.0000000 0.3953488), wk = 0.0025707 k( 187) = ( 0.0000000 0.0000000 0.4069767), wk = 0.0025707 k( 188) = ( 0.0000000 0.0000000 0.4186047), wk = 0.0025707 k( 189) = ( 0.0000000 0.0000000 0.4302326), wk = 0.0025707 k( 190) = ( 0.0000000 0.0000000 0.4418605), wk = 0.0025707 k( 191) = ( 0.0000000 0.0000000 0.4534884), wk = 0.0025707 k( 192) = ( 0.0000000 0.0000000 0.4651163), wk = 0.0025707 k( 193) = ( 0.0000000 0.0000000 0.4767442), wk = 0.0025707 k( 194) = ( 0.0000000 0.0000000 0.4883721), wk = 0.0025707 k( 195) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025707 k( 196) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 197) = ( 0.4916667 0.0000000 0.4916667), wk = 0.0025707 k( 198) = ( 0.4833333 0.0000000 0.4833333), wk = 0.0025707 k( 199) = ( 0.4750000 0.0000000 0.4750000), wk = 0.0025707 k( 200) = ( 0.4666667 0.0000000 0.4666667), wk = 0.0025707 k( 201) = ( 0.4583333 0.0000000 0.4583333), wk = 0.0025707 k( 202) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0025707 k( 203) = ( 0.4416667 0.0000000 0.4416667), wk = 0.0025707 k( 204) = ( 0.4333333 0.0000000 0.4333333), wk = 0.0025707 k( 205) = ( 0.4250000 0.0000000 0.4250000), wk = 0.0025707 k( 206) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0025707 k( 207) = ( 0.4083333 0.0000000 0.4083333), wk = 0.0025707 k( 208) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0025707 k( 209) = ( 0.3916667 0.0000000 0.3916667), wk = 0.0025707 k( 210) = ( 0.3833333 0.0000000 0.3833333), wk = 0.0025707 k( 211) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0025707 k( 212) = ( 0.3666667 0.0000000 0.3666667), wk = 0.0025707 k( 213) = ( 0.3583333 0.0000000 0.3583333), wk = 0.0025707 k( 214) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0025707 k( 215) = ( 0.3416667 0.0000000 0.3416667), wk = 0.0025707 k( 216) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0025707 k( 217) = ( 0.3250000 0.0000000 0.3250000), wk = 0.0025707 k( 218) = ( 0.3166667 0.0000000 0.3166667), wk = 0.0025707 k( 219) = ( 0.3083333 0.0000000 0.3083333), wk = 0.0025707 k( 220) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0025707 k( 221) = ( 0.2916667 0.0000000 0.2916667), wk = 0.0025707 k( 222) = ( 0.2833333 0.0000000 0.2833333), wk = 0.0025707 k( 223) = ( 0.2750000 -0.0000000 0.2750000), wk = 0.0025707 k( 224) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0025707 k( 225) = ( 0.2583333 0.0000000 0.2583333), wk = 0.0025707 k( 226) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025707 k( 227) = ( 0.2416667 0.0000000 0.2416667), wk = 0.0025707 k( 228) = ( 0.2333333 0.0000000 0.2333333), wk = 0.0025707 k( 229) = ( 0.2250000 0.0000000 0.2250000), wk = 0.0025707 k( 230) = ( 0.2166667 0.0000000 0.2166667), wk = 0.0025707 k( 231) = ( 0.2083333 0.0000000 0.2083333), wk = 0.0025707 k( 232) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0025707 k( 233) = ( 0.1916667 0.0000000 0.1916667), wk = 0.0025707 k( 234) = ( 0.1833333 0.0000000 0.1833333), wk = 0.0025707 k( 235) = ( 0.1750000 0.0000000 0.1750000), wk = 0.0025707 k( 236) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0025707 k( 237) = ( 0.1583333 0.0000000 0.1583333), wk = 0.0025707 k( 238) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0025707 k( 239) = ( 0.1416667 0.0000000 0.1416667), wk = 0.0025707 k( 240) = ( 0.1333333 0.0000000 0.1333333), wk = 0.0025707 k( 241) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0025707 k( 242) = ( 0.1166667 0.0000000 0.1166667), wk = 0.0025707 k( 243) = ( 0.1083333 0.0000000 0.1083333), wk = 0.0025707 k( 244) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0025707 k( 245) = ( 0.0916667 0.0000000 0.0916667), wk = 0.0025707 k( 246) = ( 0.0833333 0.0000000 0.0833333), wk = 0.0025707 k( 247) = ( 0.0750000 0.0000000 0.0750000), wk = 0.0025707 k( 248) = ( 0.0666667 0.0000000 0.0666667), wk = 0.0025707 k( 249) = ( 0.0583333 0.0000000 0.0583333), wk = 0.0025707 k( 250) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0025707 k( 251) = ( 0.0416667 0.0000000 0.0416667), wk = 0.0025707 k( 252) = ( 0.0333333 0.0000000 0.0333333), wk = 0.0025707 k( 253) = ( 0.0250000 0.0000000 0.0250000), wk = 0.0025707 k( 254) = ( 0.0166667 0.0000000 0.0166667), wk = 0.0025707 k( 255) = ( 0.0083333 0.0000000 0.0083333), wk = 0.0025707 k( 256) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 257) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 258) = ( 0.0000000 0.0083333 0.0083333), wk = 0.0025707 k( 259) = ( 0.0000000 0.0166667 0.0166667), wk = 0.0025707 k( 260) = ( 0.0000000 0.0250000 0.0250000), wk = 0.0025707 k( 261) = ( 0.0000000 0.0333333 0.0333333), wk = 0.0025707 k( 262) = ( 0.0000000 0.0416667 0.0416667), wk = 0.0025707 k( 263) = ( 0.0000000 0.0500000 0.0500000), wk = 0.0025707 k( 264) = ( 0.0000000 0.0583333 0.0583333), wk = 0.0025707 k( 265) = ( 0.0000000 0.0666667 0.0666667), wk = 0.0025707 k( 266) = ( 0.0000000 0.0750000 0.0750000), wk = 0.0025707 k( 267) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0025707 k( 268) = ( 0.0000000 0.0916667 0.0916667), wk = 0.0025707 k( 269) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0025707 k( 270) = ( 0.0000000 0.1083333 0.1083333), wk = 0.0025707 k( 271) = ( 0.0000000 0.1166667 0.1166667), wk = 0.0025707 k( 272) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0025707 k( 273) = ( 0.0000000 0.1333333 0.1333333), wk = 0.0025707 k( 274) = ( 0.0000000 0.1416667 0.1416667), wk = 0.0025707 k( 275) = ( 0.0000000 0.1500000 0.1500000), wk = 0.0025707 k( 276) = ( 0.0000000 0.1583333 0.1583333), wk = 0.0025707 k( 277) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0025707 k( 278) = ( 0.0000000 0.1750000 0.1750000), wk = 0.0025707 k( 279) = ( 0.0000000 0.1833333 0.1833333), wk = 0.0025707 k( 280) = ( 0.0000000 0.1916667 0.1916667), wk = 0.0025707 k( 281) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0025707 k( 282) = ( 0.0000000 0.2083333 0.2083333), wk = 0.0025707 k( 283) = ( 0.0000000 0.2166667 0.2166667), wk = 0.0025707 k( 284) = ( 0.0000000 0.2250000 0.2250000), wk = 0.0025707 k( 285) = ( 0.0000000 0.2333333 0.2333333), wk = 0.0025707 k( 286) = ( 0.0000000 0.2416667 0.2416667), wk = 0.0025707 k( 287) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0025707 k( 288) = ( 0.0000000 0.2583333 0.2583333), wk = 0.0025707 k( 289) = ( 0.0000000 0.2666667 0.2666667), wk = 0.0025707 k( 290) = ( 0.0000000 0.2750000 0.2750000), wk = 0.0025707 k( 291) = ( 0.0000000 0.2833333 0.2833333), wk = 0.0025707 k( 292) = ( 0.0000000 0.2916667 0.2916667), wk = 0.0025707 k( 293) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0025707 k( 294) = ( 0.0000000 0.3083333 0.3083333), wk = 0.0025707 k( 295) = ( 0.0000000 0.3166667 0.3166667), wk = 0.0025707 k( 296) = ( 0.0000000 0.3250000 0.3250000), wk = 0.0025707 k( 297) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0025707 k( 298) = ( 0.0000000 0.3416667 0.3416667), wk = 0.0025707 k( 299) = ( 0.0000000 0.3500000 0.3500000), wk = 0.0025707 k( 300) = ( 0.0000000 0.3583333 0.3583333), wk = 0.0025707 k( 301) = ( 0.0000000 0.3666667 0.3666667), wk = 0.0025707 k( 302) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0025707 k( 303) = ( 0.0000000 0.3833333 0.3833333), wk = 0.0025707 k( 304) = ( 0.0000000 0.3916667 0.3916667), wk = 0.0025707 k( 305) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0025707 k( 306) = ( 0.0000000 0.4083333 0.4083333), wk = 0.0025707 k( 307) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0025707 k( 308) = ( 0.0000000 0.4250000 0.4250000), wk = 0.0025707 k( 309) = ( 0.0000000 0.4333333 0.4333333), wk = 0.0025707 k( 310) = ( 0.0000000 0.4416667 0.4416667), wk = 0.0025707 k( 311) = ( 0.0000000 0.4500000 0.4500000), wk = 0.0025707 k( 312) = ( 0.0000000 0.4583333 0.4583333), wk = 0.0025707 k( 313) = ( 0.0000000 0.4666667 0.4666667), wk = 0.0025707 k( 314) = ( 0.0000000 0.4750000 0.4750000), wk = 0.0025707 k( 315) = ( 0.0000000 0.4833333 0.4833333), wk = 0.0025707 k( 316) = ( 0.0000000 0.4916667 0.4916667), wk = 0.0025707 k( 317) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025707 k( 318) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 319) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0025707 k( 320) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0025707 k( 321) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0025707 k( 322) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0025707 k( 323) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0025707 k( 324) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0025707 k( 325) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0025707 k( 326) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0025707 k( 327) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0025707 k( 328) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0025707 k( 329) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0025707 k( 330) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0025707 k( 331) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0025707 k( 332) = ( 0.4014085 0.4014084 0.4014085), wk = 0.0025707 k( 333) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0025707 k( 334) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0025707 k( 335) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0025707 k( 336) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0025707 k( 337) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0025707 k( 338) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0025707 k( 339) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0025707 k( 340) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0025707 k( 341) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0025707 k( 342) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0025707 k( 343) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0025707 k( 344) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0025707 k( 345) = ( 0.3098592 0.3098591 0.3098592), wk = 0.0025707 k( 346) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0025707 k( 347) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0025707 k( 348) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0025707 k( 349) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0025707 k( 350) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0025707 k( 351) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0025707 k( 352) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0025707 k( 353) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0025707 k( 354) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0025707 k( 355) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0025707 k( 356) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0025707 k( 357) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0025707 k( 358) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0025707 k( 359) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0025707 k( 360) = ( 0.2042253 0.2042253 0.2042254), wk = 0.0025707 k( 361) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0025707 k( 362) = ( 0.1901409 0.1901408 0.1901409), wk = 0.0025707 k( 363) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0025707 k( 364) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0025707 k( 365) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0025707 k( 366) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0025707 k( 367) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0025707 k( 368) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0025707 k( 369) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0025707 k( 370) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0025707 k( 371) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0025707 k( 372) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0025707 k( 373) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0025707 k( 374) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0025707 k( 375) = ( 0.0985916 0.0985916 0.0985916), wk = 0.0025707 k( 376) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0025707 k( 377) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0025707 k( 378) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0025707 k( 379) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0025707 k( 380) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0025707 k( 381) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0025707 k( 382) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0025707 k( 383) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0025707 k( 384) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0025707 k( 385) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0025707 k( 386) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0025707 k( 387) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0025707 k( 388) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0025707 k( 389) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 Dense grid: 32883 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12969 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 68, 40) NL pseudopotentials 0.06 Mb ( 34, 112) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.01 Mb ( 683) G-vector shells 0.00 Mb ( 641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 68, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.14 Mb ( 112, 2, 40) Check: negative/imaginary core charge= -0.000011 0.000000 The potential is recalculated from file : ./BC2N.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 38.8 secs Computing kpt #: 2 total cpu time spent up to now is 39.6 secs Computing kpt #: 3 total cpu time spent up to now is 40.5 secs Computing kpt #: 4 total cpu time spent up to now is 41.3 secs Computing kpt #: 5 total cpu time spent up to now is 42.1 secs Computing kpt #: 6 total cpu time spent up to now is 42.9 secs Computing kpt #: 7 total cpu time spent up to now is 43.7 secs Computing kpt #: 8 total cpu time spent up to now is 44.5 secs Computing kpt #: 9 total cpu time spent up to now is 45.3 secs Computing kpt #: 10 total cpu time spent up to now is 46.2 secs Computing kpt #: 11 total cpu time spent up to now is 47.0 secs Computing kpt #: 12 total cpu time spent up to now is 47.8 secs Computing kpt #: 13 total cpu time spent up to now is 48.6 secs Computing kpt #: 14 total cpu time spent up to now is 49.9 secs Computing kpt #: 15 total cpu time spent up to now is 50.7 secs Computing kpt #: 16 total cpu time spent up to now is 51.9 secs Computing kpt #: 17 total cpu time spent up to now is 52.9 secs Computing kpt #: 18 total cpu time spent up to now is 53.8 secs Computing kpt #: 19 total cpu time spent up to now is 54.7 secs Computing kpt #: 20 total cpu time spent up to now is 55.6 secs Computing kpt #: 21 total cpu time spent up to now is 56.5 secs Computing kpt #: 22 total cpu time spent up to now is 57.4 secs Computing kpt #: 23 total cpu time spent up to now is 59.7 secs Computing kpt #: 24 total cpu time spent up to now is 62.6 secs Computing kpt #: 25 total cpu time spent up to now is 63.7 secs Computing kpt #: 26 total cpu time spent up to now is 64.7 secs Computing kpt #: 27 total cpu time spent up to now is 65.6 secs Computing kpt #: 28 total cpu time spent up to now is 66.6 secs Computing kpt #: 29 total cpu time spent up to now is 67.6 secs Computing kpt #: 30 total cpu time spent up to now is 68.5 secs Computing kpt #: 31 total cpu time spent up to now is 69.4 secs Computing kpt #: 32 total cpu time spent up to now is 70.3 secs Computing kpt #: 33 total cpu time spent up to now is 71.2 secs Computing kpt #: 34 total cpu time spent up to now is 73.4 secs Computing kpt #: 35 total cpu time spent up to now is 74.2 secs Computing kpt #: 36 total cpu time spent up to now is 75.0 secs Computing kpt #: 37 total cpu time spent up to now is 75.8 secs Computing kpt #: 38 total cpu time spent up to now is 76.6 secs Computing kpt #: 39 total cpu time spent up to now is 77.3 secs Computing kpt #: 40 total cpu time spent up to now is 78.7 secs Computing kpt #: 41 total cpu time spent up to now is 79.6 secs Computing kpt #: 42 total cpu time spent up to now is 80.4 secs Computing kpt #: 43 total cpu time spent up to now is 81.2 secs Computing kpt #: 44 total cpu time spent up to now is 82.0 secs Computing kpt #: 45 total cpu time spent up to now is 82.7 secs Computing kpt #: 46 total cpu time spent up to now is 83.5 secs Computing kpt #: 47 total cpu time spent up to now is 84.3 secs Computing kpt #: 48 total cpu time spent up to now is 85.1 secs Computing kpt #: 49 total cpu time spent up to now is 85.9 secs Computing kpt #: 50 total cpu time spent up to now is 86.6 secs Computing kpt #: 51 total cpu time spent up to now is 87.4 secs Computing kpt #: 52 total cpu time spent up to now is 88.2 secs Computing kpt #: 53 total cpu time spent up to now is 89.0 secs Computing kpt #: 54 total cpu time spent up to now is 89.8 secs Computing kpt #: 55 total cpu time spent up to now is 90.7 secs Computing kpt #: 56 total cpu time spent up to now is 91.5 secs Computing kpt #: 57 total cpu time spent up to now is 92.4 secs Computing kpt #: 58 total cpu time spent up to now is 94.6 secs Computing kpt #: 59 total cpu time spent up to now is 95.5 secs Computing kpt #: 60 total cpu time spent up to now is 97.0 secs Computing kpt #: 61 total cpu time spent up to now is 97.9 secs Computing kpt #: 62 total cpu time spent up to now is 98.8 secs Computing kpt #: 63 total cpu time spent up to now is 99.7 secs Computing kpt #: 64 total cpu time spent up to now is 100.7 secs Computing kpt #: 65 total cpu time spent up to now is 101.7 secs Computing kpt #: 66 total cpu time spent up to now is 102.7 secs Computing kpt #: 67 total cpu time spent up to now is 103.8 secs Computing kpt 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spent up to now is 120.9 secs Computing kpt #: 84 total cpu time spent up to now is 121.8 secs Computing kpt #: 85 total cpu time spent up to now is 122.8 secs Computing kpt #: 86 total cpu time spent up to now is 123.7 secs Computing kpt #: 87 total cpu time spent up to now is 124.8 secs Computing kpt #: 88 total cpu time spent up to now is 127.2 secs Computing kpt #: 89 total cpu time spent up to now is 128.2 secs Computing kpt #: 90 total cpu time spent up to now is 129.0 secs Computing kpt #: 91 total cpu time spent up to now is 129.7 secs Computing kpt #: 92 total cpu time spent up to now is 130.6 secs Computing kpt #: 93 total cpu time spent up to now is 131.4 secs Computing kpt #: 94 total cpu time spent up to now is 132.8 secs Computing kpt #: 95 total cpu time spent up to now is 133.7 secs Computing kpt #: 96 total cpu time spent up to now is 134.4 secs Computing kpt #: 97 total cpu time spent up to now is 135.3 secs Computing kpt #: 98 total cpu time spent up to now is 136.1 secs Computing kpt #: 99 total cpu time spent up to now is 136.9 secs Computing kpt #: 100 total cpu time spent up to now is 137.8 secs Computing kpt #: 101 total cpu time spent up to now is 138.6 secs Computing kpt #: 102 total cpu time spent up to now is 139.4 secs Computing kpt #: 103 total cpu time spent up to now is 140.2 secs Computing kpt #: 104 total cpu time spent up to now is 141.0 secs Computing kpt #: 105 total cpu time spent up to now is 141.8 secs Computing kpt #: 106 total cpu time spent up to now is 142.6 secs Computing kpt #: 107 total cpu time spent up to now is 143.4 secs Computing kpt #: 108 total cpu time spent up to now is 144.3 secs Computing kpt #: 109 total cpu time spent up to now is 145.1 secs Computing kpt #: 110 total cpu time spent up to now is 145.9 secs Computing kpt #: 111 total cpu time spent up to now is 146.7 secs Computing kpt #: 112 total cpu time spent up to now is 147.5 secs Computing kpt #: 113 total cpu time spent up to now is 148.2 secs Computing kpt #: 114 total cpu time spent up to now is 149.0 secs Computing kpt #: 115 total cpu time spent up to now is 149.8 secs Computing kpt #: 116 total cpu time spent up to now is 150.5 secs Computing kpt #: 117 total cpu time spent up to now is 151.3 secs Computing kpt #: 118 total cpu time spent up to now is 152.0 secs Computing kpt #: 119 total cpu time spent up to now is 152.7 secs Computing kpt #: 120 total cpu time spent up to now is 153.4 secs Computing kpt #: 121 total cpu time spent up to now is 154.1 secs Computing kpt #: 122 total cpu time spent up to now is 154.8 secs Computing kpt #: 123 total cpu time spent up to now is 155.5 secs Computing kpt #: 124 total cpu time spent up to now is 156.2 secs Computing kpt #: 125 total cpu time spent up to now is 156.9 secs Computing kpt #: 126 total cpu time spent up to now is 157.6 secs Computing kpt #: 127 total cpu time spent up to now is 159.7 secs Computing kpt #: 128 total cpu time spent up to now is 160.3 secs Computing kpt #: 129 total cpu time spent up to now is 161.0 secs Computing kpt #: 130 total cpu time spent up to now is 161.8 secs Computing kpt #: 131 total cpu time spent up to now is 163.1 secs Computing kpt #: 132 total cpu time spent up to now is 163.9 secs Computing kpt #: 133 total cpu time spent up to now is 164.7 secs Computing kpt #: 134 total cpu time spent up to now is 165.5 secs Computing kpt #: 135 total cpu time spent up to now is 166.3 secs Computing kpt #: 136 total cpu time spent up to now is 167.2 secs Computing kpt #: 137 total cpu time spent up to now is 168.5 secs Computing kpt #: 138 total cpu time spent up to now is 170.0 secs Computing kpt #: 139 total cpu time spent up to now is 171.4 secs Computing kpt #: 140 total cpu time spent up to now is 172.8 secs Computing kpt #: 141 total cpu time spent up to now is 174.0 secs Computing kpt #: 142 total cpu time spent up to now is 174.9 secs Computing kpt #: 143 total cpu time spent up to now is 175.7 secs Computing kpt #: 144 total cpu time spent up to now is 176.7 secs Computing kpt #: 145 total cpu time spent up to now is 177.7 secs Computing kpt #: 146 total cpu time spent up to now is 178.5 secs Computing kpt #: 147 total cpu time spent up to now is 179.3 secs Computing kpt #: 148 total cpu time spent up to now is 180.1 secs Computing kpt #: 149 total cpu time spent up to now is 180.9 secs Computing kpt #: 150 total cpu time spent up to now is 181.8 secs Computing kpt #: 151 total cpu time spent up to now is 182.6 secs Computing kpt #: 152 total cpu time spent up to now is 183.4 secs Computing kpt #: 153 total cpu time spent up to now is 184.2 secs Computing kpt #: 154 total cpu time spent up to now is 185.0 secs Computing kpt #: 155 total cpu time spent up to now is 185.8 secs Computing kpt #: 156 total cpu time spent up to now is 186.6 secs Computing kpt #: 157 total cpu time spent up to now is 187.5 secs Computing kpt #: 158 total cpu time spent up to now is 188.3 secs Computing kpt #: 159 total cpu 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secs Computing kpt #: 205 total cpu time spent up to now is 226.9 secs Computing kpt #: 206 total cpu time spent up to now is 227.7 secs Computing kpt #: 207 total cpu time spent up to now is 228.6 secs Computing kpt #: 208 total cpu time spent up to now is 229.5 secs Computing kpt #: 209 total cpu time spent up to now is 230.4 secs Computing kpt #: 210 total cpu time spent up to now is 231.2 secs Computing kpt #: 211 total cpu time spent up to now is 232.1 secs Computing kpt #: 212 total cpu time spent up to now is 233.0 secs Computing kpt #: 213 total cpu time spent up to now is 233.9 secs Computing kpt #: 214 total cpu time spent up to now is 234.8 secs Computing kpt #: 215 total cpu time spent up to now is 235.7 secs Computing kpt #: 216 total cpu time spent up to now is 236.5 secs Computing kpt #: 217 total cpu time spent up to now is 237.4 secs Computing kpt #: 218 total cpu time spent up to now is 238.2 secs Computing kpt #: 219 total cpu time spent up to now is 239.0 secs 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kpt #: 235 total cpu time spent up to now is 254.9 secs Computing kpt #: 236 total cpu time spent up to now is 255.7 secs Computing kpt #: 237 total cpu time spent up to now is 256.5 secs Computing kpt #: 238 total cpu time spent up to now is 257.2 secs Computing kpt #: 239 total cpu time spent up to now is 258.0 secs Computing kpt #: 240 total cpu time spent up to now is 258.8 secs Computing kpt #: 241 total cpu time spent up to now is 259.7 secs Computing kpt #: 242 total cpu time spent up to now is 260.5 secs Computing kpt #: 243 total cpu time spent up to now is 261.3 secs Computing kpt #: 244 total cpu time spent up to now is 262.0 secs Computing kpt #: 245 total cpu time spent up to now is 262.8 secs Computing kpt #: 246 total cpu time spent up to now is 263.6 secs Computing kpt #: 247 total cpu time spent up to now is 264.4 secs Computing kpt #: 248 total cpu time spent up to now is 265.2 secs Computing kpt #: 249 total cpu time spent up to now is 266.0 secs Computing kpt #: 250 total cpu time spent up to now is 266.8 secs Computing kpt #: 251 total cpu time spent up to now is 270.9 secs Computing kpt #: 252 total cpu time spent up to now is 271.7 secs Computing kpt #: 253 total cpu time spent up to now is 272.5 secs Computing kpt #: 254 total cpu time spent up to now is 273.3 secs Computing kpt #: 255 total cpu time spent up to now is 274.1 secs Computing kpt #: 256 total cpu time spent up to now is 274.9 secs Computing kpt #: 257 total cpu time spent up to now is 275.6 secs Computing kpt #: 258 total cpu time spent up to now is 276.5 secs Computing kpt #: 259 total cpu time spent up to now is 277.4 secs Computing kpt #: 260 total cpu time spent up to now is 278.2 secs Computing kpt #: 261 total cpu time spent up to now is 279.0 secs Computing kpt #: 262 total cpu time spent up to now is 279.8 secs Computing kpt #: 263 total cpu time spent up to now is 280.6 secs Computing kpt #: 264 total cpu time spent up to now is 281.3 secs Computing kpt #: 265 total cpu 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is 310.8 secs Computing kpt #: 296 total cpu time spent up to now is 311.7 secs Computing kpt #: 297 total cpu time spent up to now is 312.5 secs Computing kpt #: 298 total cpu time spent up to now is 313.4 secs Computing kpt #: 299 total cpu time spent up to now is 314.2 secs Computing kpt #: 300 total cpu time spent up to now is 317.4 secs Computing kpt #: 301 total cpu time spent up to now is 318.8 secs Computing kpt #: 302 total cpu time spent up to now is 319.6 secs Computing kpt #: 303 total cpu time spent up to now is 320.5 secs Computing kpt #: 304 total cpu time spent up to now is 321.3 secs Computing kpt #: 305 total cpu time spent up to now is 322.1 secs Computing kpt #: 306 total cpu time spent up to now is 322.9 secs Computing kpt #: 307 total cpu time spent up to now is 323.8 secs Computing kpt #: 308 total cpu time spent up to now is 324.7 secs Computing kpt #: 309 total cpu time spent up to now is 325.6 secs Computing kpt #: 310 total cpu time spent up to now is 326.5 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kpt #: 341 total cpu time spent up to now is 353.6 secs Computing kpt #: 342 total cpu time spent up to now is 354.4 secs Computing kpt #: 343 total cpu time spent up to now is 355.2 secs Computing kpt #: 344 total cpu time spent up to now is 356.0 secs Computing kpt #: 345 total cpu time spent up to now is 356.8 secs Computing kpt #: 346 total cpu time spent up to now is 357.5 secs Computing kpt #: 347 total cpu time spent up to now is 358.2 secs Computing kpt #: 348 total cpu time spent up to now is 359.0 secs Computing kpt #: 349 total cpu time spent up to now is 359.7 secs Computing kpt #: 350 total cpu time spent up to now is 360.5 secs Computing kpt #: 351 total cpu time spent up to now is 361.2 secs Computing kpt #: 352 total cpu time spent up to now is 362.1 secs Computing kpt #: 353 total cpu time spent up to now is 362.9 secs Computing kpt #: 354 total cpu time spent up to now is 363.7 secs Computing kpt #: 355 total cpu time spent up to now is 364.5 secs Computing kpt #: 356 total cpu time spent up to now is 365.2 secs Computing kpt #: 357 total cpu time spent up to now is 365.9 secs Computing kpt #: 358 total cpu time spent up to now is 366.7 secs Computing kpt #: 359 total cpu time spent up to now is 367.6 secs Computing kpt #: 360 total cpu time spent up to now is 368.4 secs Computing kpt #: 361 total cpu time spent up to now is 370.5 secs Computing kpt #: 362 total cpu time spent up to now is 371.3 secs Computing kpt #: 363 total cpu time spent up to now is 372.0 secs Computing kpt #: 364 total cpu time spent up to now is 373.5 secs Computing kpt #: 365 total cpu time spent up to now is 374.4 secs Computing kpt #: 366 total cpu time spent up to now is 375.2 secs Computing kpt #: 367 total cpu time spent up to now is 376.1 secs Computing kpt #: 368 total cpu time spent up to now is 377.0 secs Computing kpt #: 369 total cpu time spent up to now is 378.0 secs Computing kpt #: 370 total cpu time spent up to now is 379.0 secs Computing kpt #: 371 total cpu time spent up to now is 381.3 secs Computing kpt #: 372 total cpu time spent up to now is 382.3 secs Computing kpt #: 373 total cpu time spent up to now is 383.2 secs Computing kpt #: 374 total cpu time spent up to now is 384.7 secs Computing kpt #: 375 total cpu time spent up to now is 385.6 secs Computing kpt #: 376 total cpu time spent up to now is 386.5 secs Computing kpt #: 377 total cpu time spent up to now is 387.3 secs Computing kpt #: 378 total cpu time spent up to now is 388.1 secs Computing kpt #: 379 total cpu time spent up to now is 388.9 secs Computing kpt #: 380 total cpu time spent up to now is 389.7 secs Computing kpt #: 381 total cpu time spent up to now is 390.6 secs Computing kpt #: 382 total cpu time spent up to now is 391.4 secs Computing kpt #: 383 total cpu time spent up to now is 392.3 secs Computing kpt #: 384 total cpu time spent up to now is 393.3 secs Computing kpt #: 385 total cpu time spent up to now is 394.1 secs Computing kpt #: 386 total cpu time spent up to now is 394.9 secs Computing kpt #: 387 total cpu time spent up to now is 395.6 secs Computing kpt #: 388 total cpu time spent up to now is 396.5 secs Computing kpt #: 389 total cpu time spent up to now is 397.5 secs ethr = 3.13E-11, avg # of iterations = 34.8 total cpu time spent up to now is 397.5 secs End of band structure calculation k = 0.5000-0.0252-0.0241 ( 1622 PWs) bands (ev): -9.4414 -9.4414 -6.7655 -6.7655 -2.2662 -2.2662 -0.3761 -0.3761 0.1674 0.1674 2.3226 2.3226 2.7792 2.7792 3.3978 3.3978 4.1202 4.1202 4.4666 4.4666 6.6935 6.6935 7.3780 7.3780 8.0559 8.0559 8.2776 8.2776 8.8331 8.8331 10.4083 10.4083 14.6547 14.6547 15.7760 15.7760 18.6822 18.6822 19.3833 19.3833 k = 0.4886-0.0247-0.0236 ( 1622 PWs) bands (ev): -9.4433 -9.4433 -6.7624 -6.7624 -2.2671 -2.2670 -0.3769 -0.3768 0.1660 0.1661 2.3218 2.3220 2.7791 2.7794 3.3997 3.3998 4.1224 4.1225 4.4695 4.4696 6.6905 6.6905 7.3752 7.3755 7.9995 8.0008 8.3330 8.3343 8.8376 8.8379 10.4123 10.4124 14.6523 14.6524 15.7777 15.7778 18.6733 18.6736 19.3764 19.3766 k = 0.4773-0.0241-0.0230 ( 1624 PWs) bands (ev): -9.4487 -9.4487 -6.7530 -6.7530 -2.2696 -2.2696 -0.3791 -0.3791 0.1620 0.1621 2.3197 2.3200 2.7794 2.7800 3.4056 3.4057 4.1290 4.1291 4.4784 4.4786 6.6815 6.6816 7.3669 7.3673 7.8949 7.8965 8.4382 8.4398 8.8516 8.8521 10.4243 10.4244 14.6451 14.6452 15.7827 15.7829 18.6473 18.6479 19.3563 19.3567 k = 0.4659-0.0235-0.0225 ( 1620 PWs) bands (ev): -9.4576 -9.4576 -6.7375 -6.7375 -2.2739 -2.2739 -0.3828 -0.3827 0.1553 0.1555 2.3159 2.3164 2.7804 2.7812 3.4153 3.4155 4.1398 4.1400 4.4932 4.4935 6.6665 6.6667 7.3521 7.3529 7.7823 7.7841 8.5528 8.5546 8.8752 8.8761 10.4441 10.4443 14.6335 14.6336 15.7910 15.7913 18.6048 18.6057 19.3238 19.3243 k = 0.4545-0.0229-0.0219 ( 1617 PWs) bands (ev): -9.4699 -9.4699 -6.7159 -6.7159 -2.2799 -2.2798 -0.3880 -0.3878 0.1462 0.1464 2.3102 2.3109 2.7827 2.7837 3.4290 3.4292 4.1545 4.1548 4.5137 4.5141 6.6455 6.6457 7.3291 7.3302 7.6723 7.6743 8.6673 8.6695 8.9093 8.9107 10.4716 10.4719 14.6174 14.6176 15.8021 15.8025 18.5469 18.5480 19.2798 19.2805 k = 0.4432-0.0224-0.0214 ( 1616 PWs) bands (ev): -9.4853 -9.4853 -6.6886 -6.6886 -2.2875 -2.2874 -0.3945 -0.3943 0.1347 0.1349 2.3021 2.3029 2.7868 2.7880 3.4463 3.4465 4.1729 4.1733 4.5397 4.5401 6.6184 6.6187 7.2940 7.2955 7.5718 7.5740 8.7768 8.7794 8.9563 8.9582 10.5066 10.5069 14.5972 14.5975 15.8158 15.8163 18.4748 18.4762 19.2256 19.2265 k = 0.4318-0.0218-0.0208 ( 1620 PWs) bands (ev): -9.5037 -9.5037 -6.6558 -6.6558 -2.2968 -2.2967 -0.4024 -0.4022 0.1209 0.1213 2.2914 2.2923 2.7934 2.7948 3.4672 3.4675 4.1946 4.1950 4.5709 4.5714 6.5848 6.5851 7.2414 7.2431 7.4887 7.4910 8.8749 8.8778 9.0210 9.0234 10.5486 10.5490 14.5733 14.5736 15.8316 15.8321 18.3902 18.3918 19.1624 19.1634 k = 0.4205-0.0212-0.0203 ( 1619 PWs) bands (ev): -9.5248 -9.5248 -6.6178 -6.6178 -2.3076 -2.3075 -0.4115 -0.4112 0.1051 0.1055 2.2779 2.2788 2.8030 2.8045 3.4916 3.4920 4.2192 4.2197 4.6068 4.6073 6.5443 6.5446 7.1694 7.1709 7.4271 7.4291 8.9575 8.9601 9.1072 9.1094 10.5975 10.5979 14.5460 14.5464 15.8490 15.8496 18.2949 18.2967 19.0914 19.0926 k = 0.4091-0.0207-0.0198 ( 1623 PWs) bands (ev): -9.5482 -9.5482 -6.5749 -6.5748 -2.3200 -2.3198 -0.4217 -0.4214 0.0875 0.0880 2.2614 2.2624 2.8160 2.8175 3.5192 3.5196 4.2465 4.2470 4.6470 4.6476 6.4959 6.4963 7.0845 7.0859 7.3824 7.3840 9.0293 9.0314 9.2089 9.2107 10.6527 10.6531 14.5156 14.5160 15.8675 15.8682 18.1904 18.1924 19.0136 19.0148 k = 0.3977-0.0201-0.0192 ( 1624 PWs) bands (ev): -9.5737 -9.5737 -6.5274 -6.5273 -2.3338 -2.3337 -0.4331 -0.4328 0.0683 0.0688 2.2421 2.2431 2.8324 2.8340 3.5497 3.5502 4.2762 4.2768 4.6910 4.6917 6.4386 6.4391 6.9965 6.9977 7.3472 7.3485 9.0980 9.0997 9.3175 9.3189 10.7138 10.7142 14.4825 14.4830 15.8865 15.8874 18.0786 18.0808 18.9300 18.9313 k = 0.3864-0.0195-0.0187 ( 1625 PWs) bands (ev): -9.6010 -9.6010 -6.4756 -6.4756 -2.3491 -2.3489 -0.4454 -0.4451 0.0477 0.0482 2.2202 2.2212 2.8523 2.8539 3.5828 3.5834 4.3081 4.3086 4.7383 4.7390 6.3716 6.3721 6.9123 6.9134 7.3167 7.3178 9.1676 9.1689 9.4282 9.4294 10.7804 10.7808 14.4470 14.4475 15.9055 15.9065 17.9611 17.9634 18.8414 18.8428 k = 0.3750-0.0189-0.0181 ( 1628 PWs) bands (ev): -9.6298 -9.6298 -6.4200 -6.4199 -2.3658 -2.3656 -0.4586 -0.4582 0.0259 0.0265 2.1962 2.1972 2.8754 2.8770 3.6181 3.6188 4.3417 4.3423 4.7881 4.7889 6.2944 6.2950 6.8359 6.8369 7.2887 7.2896 9.2395 9.2406 9.5391 9.5401 10.8519 10.8524 14.4093 14.4099 15.9237 15.9249 17.8393 17.8418 18.7486 18.7501 k = 0.3636-0.0184-0.0176 ( 1625 PWs) bands (ev): -9.6599 -9.6599 -6.3608 -6.3607 -2.3838 -2.3835 -0.4726 -0.4721 0.0032 0.0038 2.1705 2.1714 2.9015 2.9031 3.6553 3.6561 4.3770 4.3777 4.8399 4.8407 6.2081 6.2088 6.7688 6.7698 7.2622 7.2629 9.3142 9.3151 9.6494 9.6503 10.9280 10.9285 14.3698 14.3704 15.9406 15.9419 17.7150 17.7177 18.6523 18.6539 k = 0.3523-0.0178-0.0170 ( 1625 PWs) bands (ev): -9.6909 -9.6909 -6.2984 -6.2983 -2.4030 -2.4027 -0.4872 -0.4867 -0.0204 -0.0197 2.1435 2.1444 2.9303 2.9318 3.6938 3.6947 4.4136 4.4143 4.8928 4.8937 6.1147 6.1155 6.7109 6.7119 7.2367 7.2373 9.3918 9.3925 9.7585 9.7593 11.0080 11.0085 14.3286 14.3293 15.9552 15.9566 17.5896 17.5925 18.5533 18.5550 k = 0.3409-0.0172-0.0165 ( 1626 PWs) bands (ev): -9.7226 -9.7226 -6.2330 -6.2330 -2.4234 -2.4232 -0.5023 -0.5018 -0.0444 -0.0438 2.1156 2.1165 2.9612 2.9627 3.7331 3.7341 4.4512 4.4519 4.9460 4.9469 6.0169 6.0178 6.6612 6.6622 7.2122 7.2128 9.4719 9.4726 9.8664 9.8671 11.0914 11.0920 14.2860 14.2868 15.9665 15.9681 17.4647 17.4678 18.4522 18.4540 k = 0.3295-0.0166-0.0159 ( 1626 PWs) bands (ev): -9.7548 -9.7548 -6.1651 -6.1650 -2.4450 -2.4447 -0.5179 -0.5174 -0.0689 -0.0682 2.0873 2.0881 2.9940 2.9954 3.7726 3.7737 4.4894 4.4901 4.9982 4.9992 5.9180 5.9190 6.6186 6.6196 7.1888 7.1893 9.5545 9.5551 9.9728 9.9735 11.1778 11.1784 14.2422 14.2430 15.9731 15.9750 17.3420 17.3455 18.3496 18.3515 k = 0.3182-0.0161-0.0154 ( 1626 PWs) bands (ev): -9.7873 -9.7873 -6.0948 -6.0947 -2.4676 -2.4673 -0.5338 -0.5332 -0.0935 -0.0928 2.0590 2.0598 3.0282 3.0295 3.8115 3.8127 4.5277 4.5284 5.0480 5.0491 5.8216 5.8227 6.5820 6.5831 7.1665 7.1670 9.6393 9.6399 10.0778 10.0784 11.2667 11.2673 14.1973 14.1981 15.9737 15.9759 17.2236 17.2273 18.2462 18.2482 k = 0.3068-0.0155-0.0148 ( 1626 PWs) bands (ev): -9.8199 -9.8199 -6.0225 -6.0224 -2.4912 -2.4909 -0.5499 -0.5493 -0.1182 -0.1175 2.0310 2.0317 3.0634 3.0647 3.8491 3.8504 4.5653 4.5660 5.0931 5.0944 5.7318 5.7330 6.5508 6.5519 7.1455 7.1460 9.7260 9.7265 10.1813 10.1819 11.3576 11.3582 14.1515 14.1523 15.9663 15.9688 17.1116 17.1156 18.1425 18.1446 k = 0.2955-0.0149-0.0143 ( 1625 PWs) bands (ev): -9.8523 -9.8523 -5.9485 -5.9484 -2.5158 -2.5155 -0.5661 -0.5654 -0.1428 -0.1420 2.0035 2.0042 3.0991 3.1004 3.8843 3.8858 4.6013 4.6020 5.1300 5.1316 5.6542 5.6555 6.5245 6.5256 7.1260 7.1265 9.8143 9.8149 10.2834 10.2839 11.4500 11.4505 14.1050 14.1059 15.9487 15.9515 17.0084 17.0128 18.0389 18.0412 k = 0.2841-0.0143-0.0137 ( 1624 PWs) bands (ev): -9.8845 -9.8845 -5.8730 -5.8729 -2.5412 -2.5409 -0.5822 -0.5816 -0.1670 -0.1663 1.9770 1.9776 3.1350 3.1362 3.9160 3.9176 4.6343 4.6351 5.1543 5.1562 5.5958 5.5971 6.5030 6.5041 7.1082 7.1087 9.9041 9.9046 10.3839 10.3844 11.5435 11.5440 14.0579 14.0588 15.9189 15.9219 16.9164 16.9212 17.9361 17.9385 k = 0.2727-0.0138-0.0132 ( 1629 PWs) bands (ev): -9.9163 -9.9163 -5.7962 -5.7962 -2.5675 -2.5672 -0.5983 -0.5976 -0.1909 -0.1902 1.9516 1.9522 3.1703 3.1716 3.9427 3.9445 4.6626 4.6634 5.1623 5.1646 5.5631 5.5645 6.4861 6.4873 7.0921 7.0926 9.9949 9.9953 10.4830 10.4835 11.6376 11.6382 14.0104 14.0114 15.8749 15.8781 16.8374 16.8425 17.8342 17.8368 k = 0.2614-0.0132-0.0126 ( 1630 PWs) bands (ev): -9.9476 -9.9476 -5.7186 -5.7185 -2.5946 -2.5943 -0.6141 -0.6134 -0.2143 -0.2135 1.9275 1.9281 3.2046 3.2059 3.9628 3.9647 4.6840 4.6848 5.1570 5.1595 5.5571 5.5584 6.4740 6.4751 7.0780 7.0785 10.0865 10.0870 10.5805 10.5809 11.7320 11.7325 13.9628 13.9638 15.8162 15.8196 16.7721 16.7774 17.7335 17.7362 k = 0.2500-0.0126-0.0121 ( 1628 PWs) bands (ev): -9.9781 -9.9781 -5.6402 -5.6401 -2.6224 -2.6221 -0.6297 -0.6290 -0.2371 -0.2363 1.9051 1.9057 3.2372 3.2384 3.9746 3.9766 4.6966 4.6975 5.1481 5.1508 5.5713 5.5724 6.4666 6.4678 7.0659 7.0664 10.1786 10.1791 10.6764 10.6768 11.8263 11.8268 13.9151 13.9162 15.7436 15.7469 16.7196 16.7250 17.6335 17.6362 k = 0.2386-0.0120-0.0115 ( 1630 PWs) bands (ev): -10.0079 -10.0079 -5.5614 -5.5613 -2.6509 -2.6506 -0.6449 -0.6442 -0.2591 -0.2583 1.8844 1.8850 3.2670 3.2683 3.9764 3.9784 4.7007 4.7016 5.1460 5.1486 5.5968 5.5978 6.4642 6.4654 7.0559 7.0564 10.2710 10.2715 10.7707 10.7711 11.9200 11.9206 13.8677 13.8687 15.6589 15.6621 16.6775 16.6830 17.5320 17.5345 k = 0.2273-0.0115-0.0110 ( 1629 PWs) bands (ev): -10.0369 -10.0368 -5.4823 -5.4823 -2.6800 -2.6797 -0.6596 -0.6589 -0.2804 -0.2796 1.8657 1.8663 3.2931 3.2944 3.9675 3.9694 4.6990 4.7000 5.1552 5.1577 5.6275 5.6284 6.4669 6.4681 7.0480 7.0486 10.3633 10.3638 10.8632 10.8636 12.0130 12.0135 13.8206 13.8217 15.5649 15.5680 16.6427 16.6482 17.4250 17.4269 k = 0.2159-0.0109-0.0104 ( 1629 PWs) bands (ev): -10.0648 -10.0648 -5.4034 -5.4033 -2.7097 -2.7094 -0.6739 -0.6732 -0.3007 -0.3000 1.8491 1.8497 3.3136 3.3149 3.9483 3.9501 4.6960 4.6971 5.1753 5.1777 5.6594 5.6602 6.4746 6.4758 7.0424 7.0430 10.4552 10.4556 10.9539 10.9542 12.1047 12.1052 13.7741 13.7752 15.4644 15.4672 16.6118 16.6172 17.3112 17.3124 k = 0.2045-0.0103-0.0099 ( 1626 PWs) bands (ev): -10.0917 -10.0917 -5.3248 -5.3247 -2.7399 -2.7395 -0.6875 -0.6868 -0.3201 -0.3194 1.8349 1.8354 3.3265 3.3279 3.9216 3.9231 4.6955 4.6965 5.2037 5.2059 5.6905 5.6913 6.4872 6.4884 7.0390 7.0396 10.5462 10.5467 11.0425 11.0428 12.1949 12.1953 13.7285 13.7296 15.3598 15.3625 16.5815 16.5867 17.1946 17.1954 k = 0.1932-0.0098-0.0093 ( 1624 PWs) bands (ev): -10.1175 -10.1175 -5.2467 -5.2466 -2.7705 -2.7702 -0.7006 -0.6999 -0.3386 -0.3378 1.8231 1.8236 3.3291 3.3306 3.8916 3.8929 4.6991 4.7001 5.2375 5.2396 5.7197 5.7204 6.5043 6.5055 7.0377 7.0383 10.6362 10.6366 11.1291 11.1294 12.2832 12.2837 13.6839 13.6851 15.2532 15.2557 16.5488 16.5539 17.0796 17.0802 k = 0.1818-0.0092-0.0088 ( 1625 PWs) bands (ev): -10.1421 -10.1421 -5.1696 -5.1695 -2.8015 -2.8012 -0.7130 -0.7123 -0.3560 -0.3552 1.8138 1.8143 3.3185 3.3202 3.8637 3.8646 4.7070 4.7079 5.2745 5.2764 5.7464 5.7470 6.5256 6.5268 7.0384 7.0391 10.7245 10.7249 11.2133 11.2136 12.3693 12.3697 13.6407 13.6419 15.1462 15.1485 16.5117 16.5164 16.9685 16.9691 k = 0.1705-0.0086-0.0082 ( 1624 PWs) bands (ev): -10.1655 -10.1655 -5.0935 -5.0935 -2.8328 -2.8325 -0.7247 -0.7241 -0.3723 -0.3715 1.8073 1.8078 3.2929 3.2947 3.8422 3.8429 4.7184 4.7193 5.3130 5.3148 5.7706 5.7712 6.5504 6.5516 7.0410 7.0417 10.8108 10.8113 11.2951 11.2953 12.4529 12.4533 13.5990 13.6003 15.0402 15.0424 16.4685 16.4729 16.8630 16.8635 k = 0.1591-0.0080-0.0077 ( 1622 PWs) bands (ev): -10.1876 -10.1876 -5.0190 -5.0189 -2.8643 -2.8640 -0.7357 -0.7351 -0.3875 -0.3868 1.8036 1.8041 3.2521 3.2539 3.8295 3.8300 4.7322 4.7330 5.3518 5.3535 5.7924 5.7930 6.5780 6.5791 7.0454 7.0461 10.8947 10.8952 11.3741 11.3744 12.5336 12.5340 13.5593 13.5605 14.9363 14.9383 16.4189 16.4226 16.7638 16.7645 k = 0.1477-0.0075-0.0071 ( 1627 PWs) bands (ev): -10.2084 -10.2084 -4.9462 -4.9461 -2.8958 -2.8955 -0.7460 -0.7454 -0.4015 -0.4008 1.8028 1.8033 3.1983 3.2001 3.8254 3.8258 4.7475 4.7482 5.3898 5.3914 5.8123 5.8127 6.6074 6.6085 7.0512 7.0520 10.9757 10.9761 11.4503 11.4506 12.6110 12.6114 13.5216 13.5228 14.8353 14.8371 16.3630 16.3662 16.6717 16.6726 k = 0.1364-0.0069-0.0066 ( 1624 PWs) bands (ev): -10.2277 -10.2277 -4.8756 -4.8755 -2.9273 -2.9270 -0.7555 -0.7549 -0.4144 -0.4138 1.8050 1.8056 3.1346 3.1364 3.8280 3.8283 4.7634 4.7641 5.4264 5.4279 5.8305 5.8309 6.6381 6.6391 7.0584 7.0591 11.0532 11.0537 11.5234 11.5237 12.6848 12.6852 13.4863 13.4876 14.7381 14.7398 16.3022 16.3048 16.5871 16.5881 k = 0.1250-0.0063-0.0060 ( 1632 PWs) bands (ev): -10.2457 -10.2457 -4.8075 -4.8074 -2.9585 -2.9582 -0.7643 -0.7637 -0.4262 -0.4256 1.8103 1.8108 3.0646 3.0663 3.8351 3.8354 4.7793 4.7799 5.4609 5.4623 5.8474 5.8477 6.6690 6.6700 7.0665 7.0673 11.1268 11.1272 11.5930 11.5933 12.7545 12.7549 13.4537 13.4549 14.6452 14.6468 16.2384 16.2404 16.5097 16.5109 k = 0.1136-0.0057-0.0055 ( 1632 PWs) bands (ev): -10.2621 -10.2621 -4.7423 -4.7422 -2.9893 -2.9890 -0.7723 -0.7718 -0.4368 -0.4362 1.8186 1.8192 2.9911 2.9926 3.8450 3.8453 4.7947 4.7952 5.4929 5.4941 5.8633 5.8636 6.6996 6.7006 7.0754 7.0762 11.1960 11.1964 11.6589 11.6592 12.8198 12.8202 13.4242 13.4253 14.5574 14.5589 16.1734 16.1750 16.4394 16.4406 k = 0.1023-0.0052-0.0049 ( 1631 PWs) bands (ev): -10.2771 -10.2771 -4.6805 -4.6804 -3.0193 -3.0190 -0.7795 -0.7790 -0.4463 -0.4458 1.8300 1.8306 2.9163 2.9177 3.8562 3.8565 4.8093 4.8098 5.5219 5.5230 5.8784 5.8787 6.7292 6.7301 7.0847 7.0854 11.2601 11.2605 11.7208 11.7211 12.8801 12.8805 13.3979 13.3990 14.4753 14.4767 16.1093 16.1106 16.3758 16.3770 k = 0.0909-0.0046-0.0044 ( 1632 PWs) bands (ev): -10.2906 -10.2906 -4.6226 -4.6225 -3.0482 -3.0480 -0.7860 -0.7855 -0.4547 -0.4542 1.8443 1.8449 2.8420 2.8434 3.8677 3.8679 4.8228 4.8232 5.5476 5.5486 5.8928 5.8931 6.7571 6.7580 7.0941 7.0948 11.3188 11.3192 11.7782 11.7785 12.9349 12.9353 13.3752 13.3762 14.3994 14.4006 16.0480 16.0490 16.3186 16.3198 k = 0.0795-0.0040-0.0038 ( 1634 PWs) bands (ev): -10.3026 -10.3026 -4.5691 -4.5690 -3.0757 -3.0755 -0.7916 -0.7912 -0.4620 -0.4615 1.8613 1.8618 2.7698 2.7711 3.8788 3.8790 4.8350 4.8354 5.5701 5.5709 5.9064 5.9066 6.7830 6.7837 7.1033 7.1039 11.3716 11.3720 11.8306 11.8309 12.9837 12.9841 13.3563 13.3572 14.3304 14.3314 15.9909 15.9917 16.2677 16.2688 k = 0.0682-0.0034-0.0033 ( 1634 PWs) bands (ev): -10.3130 -10.3130 -4.5207 -4.5206 -3.1012 -3.1011 -0.7965 -0.7962 -0.4682 -0.4678 1.8805 1.8810 2.7012 2.7023 3.8890 3.8892 4.8458 4.8461 5.5891 5.5899 5.9191 5.9193 6.8062 6.8069 7.1119 7.1125 11.4182 11.4185 11.8776 11.8779 13.0258 13.0262 13.3415 13.3423 14.2687 14.2696 15.9393 15.9398 16.2232 16.2241 k = 0.0568-0.0029-0.0027 ( 1634 PWs) bands (ev): -10.3218 -10.3218 -4.4780 -4.4779 -3.1243 -3.1242 -0.8007 -0.8004 -0.4734 -0.4731 1.9014 1.9019 2.6374 2.6385 3.8980 3.8982 4.8551 4.8554 5.6049 5.6055 5.9305 5.9307 6.8264 6.8271 7.1198 7.1203 11.4581 11.4583 11.9187 11.9190 13.0607 13.0611 13.3309 13.3316 14.2150 14.2158 15.8940 15.8944 16.1851 16.1858 k = 0.0455-0.0023-0.0022 ( 1633 PWs) bands (ev): -10.3290 -10.3290 -4.4417 -4.4416 -3.1444 -3.1443 -0.8041 -0.8038 -0.4776 -0.4774 1.9229 1.9233 2.5802 2.5810 3.9056 3.9058 4.8628 4.8630 5.6176 5.6181 5.9405 5.9406 6.8434 6.8440 7.1266 7.1270 11.4910 11.4913 11.9533 11.9535 13.0881 13.0885 13.3244 13.3250 14.1699 14.1706 15.8559 15.8562 16.1535 16.1541 k = 0.0341-0.0017-0.0016 ( 1630 PWs) bands (ev): -10.3346 -10.3346 -4.4125 -4.4125 -3.1608 -3.1607 -0.8067 -0.8065 -0.4808 -0.4806 1.9435 1.9439 2.5313 2.5320 3.9117 3.9118 4.8688 4.8690 5.6272 5.6276 5.9486 5.9487 6.8570 6.8574 7.1322 7.1325 11.5169 11.5171 11.9809 11.9810 13.1080 13.1084 13.3215 13.3219 14.1341 14.1346 15.8256 15.8258 16.1288 16.1292 k = 0.0227-0.0011-0.0011 ( 1629 PWs) bands (ev): -10.3387 -10.3387 -4.3912 -4.3911 -3.1730 -3.1730 -0.8085 -0.8084 -0.4831 -0.4830 1.9612 1.9615 2.4933 2.4938 3.9161 3.9161 4.8732 4.8733 5.6340 5.6343 5.9546 5.9547 6.8668 6.8670 7.1363 7.1365 11.5355 11.5356 12.0009 12.0011 13.1212 13.1215 13.3209 13.3212 14.1080 14.1083 15.8036 15.8038 16.1109 16.1113 k = 0.0114-0.0006-0.0005 ( 1629 PWs) bands (ev): -10.3411 -10.3411 -4.3781 -4.3781 -3.1806 -3.1805 -0.8096 -0.8096 -0.4845 -0.4844 1.9735 1.9736 2.4688 2.4691 3.9187 3.9188 4.8758 4.8759 5.6381 5.6382 5.9583 5.9583 6.8727 6.8729 7.1388 7.1389 11.5467 11.5468 12.0131 12.0132 13.1286 13.1288 13.3213 13.3215 14.0922 14.0923 15.7903 15.7904 16.1002 16.1004 k = 0.0000 0.0000 0.0000 ( 1629 PWs) bands (ev): -10.3419 -10.3419 -4.3737 -4.3737 -3.1831 -3.1831 -0.8100 -0.8100 -0.4849 -0.4849 1.9779 1.9779 2.4605 2.4605 3.9196 3.9196 4.8767 4.8767 5.6395 5.6395 5.9596 5.9596 6.8748 6.8748 7.1397 7.1397 11.5505 11.5505 12.0173 12.0173 13.1310 13.1310 13.3216 13.3216 14.0869 14.0869 15.7859 15.7859 16.0967 16.0967 k = 0.0000 0.0000 0.0000 ( 1629 PWs) bands (ev): -10.3419 -10.3419 -4.3737 -4.3737 -3.1831 -3.1831 -0.8100 -0.8100 -0.4849 -0.4849 1.9779 1.9779 2.4605 2.4605 3.9196 3.9196 4.8767 4.8767 5.6395 5.6395 5.9596 5.9596 6.8748 6.8748 7.1397 7.1397 11.5505 11.5505 12.0173 12.0173 13.1310 13.1310 13.3216 13.3216 14.0869 14.0869 15.7859 15.7859 16.0967 16.0967 k = 0.0000 0.0114-0.0005 ( 1629 PWs) bands (ev): -10.3411 -10.3411 -4.3775 -4.3775 -3.1820 -3.1819 -0.8087 -0.8086 -0.4840 -0.4840 1.9726 1.9728 2.4692 2.4695 3.9184 3.9185 4.8766 4.8766 5.6376 5.6377 5.9572 5.9573 6.8746 6.8747 7.1379 7.1379 11.5468 11.5469 12.0136 12.0138 13.1274 13.1276 13.3225 13.3228 14.0907 14.0909 15.7895 15.7897 16.1007 16.1009 k = 0.0000 0.0228-0.0011 ( 1629 PWs) bands (ev): -10.3387 -10.3387 -4.3888 -4.3888 -3.1785 -3.1784 -0.8048 -0.8046 -0.4813 -0.4813 1.9579 1.9583 2.4946 2.4952 3.9147 3.9149 4.8763 4.8764 5.6322 5.6324 5.9503 5.9504 6.8743 6.8745 7.1324 7.1325 11.5358 11.5360 12.0029 12.0032 13.1165 13.1169 13.3255 13.3261 14.1022 14.1026 15.8005 15.8008 16.1128 16.1131 k = 0.0000 0.0341-0.0016 ( 1630 PWs) bands (ev): -10.3346 -10.3346 -4.4075 -4.4074 -3.1729 -3.1728 -0.7983 -0.7980 -0.4768 -0.4767 1.9366 1.9372 2.5339 2.5347 3.9086 3.9088 4.8757 4.8759 5.6233 5.6236 5.9389 5.9391 6.8739 6.8742 7.1233 7.1236 11.5177 11.5180 11.9852 11.9857 13.0980 13.0986 13.3314 13.3322 14.1214 14.1221 15.8185 15.8190 16.1330 16.1335 k = 0.0000 0.0455-0.0022 ( 1633 PWs) bands (ev): -10.3290 -10.3290 -4.4332 -4.4331 -3.1654 -3.1652 -0.7892 -0.7888 -0.4706 -0.4704 1.9116 1.9122 2.5842 2.5851 3.9000 3.9004 4.8749 4.8751 5.6110 5.6114 5.9231 5.9233 6.8733 6.8737 7.1110 7.1114 11.4925 11.4929 11.9608 11.9614 13.0715 13.0721 13.3408 13.3418 14.1482 14.1490 15.8430 15.8436 16.1614 16.1620 k = 0.0000 0.0569-0.0027 ( 1634 PWs) bands (ev): -10.3217 -10.3217 -4.4655 -4.4654 -3.1560 -3.1558 -0.7778 -0.7773 -0.4625 -0.4623 1.8850 1.8857 2.6429 2.6439 3.8891 3.8896 4.8738 4.8740 5.5953 5.5958 5.9031 5.9033 6.8725 6.8731 7.0957 7.0962 11.4606 11.4609 11.9299 11.9307 13.0369 13.0376 13.3541 13.3552 14.1824 14.1834 15.8733 15.8740 16.1979 16.1986 k = 0.0000 0.0683-0.0033 ( 1634 PWs) bands (ev): -10.3129 -10.3129 -4.5040 -4.5039 -3.1451 -3.1448 -0.7641 -0.7635 -0.4526 -0.4525 1.8586 1.8593 2.7081 2.7093 3.8759 3.8764 4.8724 4.8726 5.5765 5.5771 5.8790 5.8793 6.8715 6.8722 7.0778 7.0784 11.4220 11.4224 11.8929 11.8938 12.9945 12.9952 13.3715 13.3728 14.2236 14.2248 15.9086 15.9094 16.2423 16.2432 k = 0.0000 0.0796-0.0038 ( 1634 PWs) bands (ev): -10.3025 -10.3025 -4.5482 -4.5481 -3.1329 -3.1326 -0.7482 -0.7475 -0.4410 -0.4408 1.8333 1.8340 2.7785 2.7798 3.8604 3.8609 4.8705 4.8708 5.5547 5.5553 5.8513 5.8516 6.8701 6.8710 7.0579 7.0586 11.3771 11.3776 11.8502 11.8511 12.9449 12.9456 13.3930 13.3943 14.2716 14.2730 15.9481 15.9490 16.2945 16.2955 k = 0.0000 0.0910-0.0044 ( 1632 PWs) bands (ev): -10.2905 -10.2905 -4.5976 -4.5975 -3.1196 -3.1193 -0.7304 -0.7296 -0.4277 -0.4274 1.8099 1.8107 2.8530 2.8544 3.8426 3.8432 4.8682 4.8685 5.5300 5.5308 5.8201 5.8205 6.8679 6.8691 7.0367 7.0377 11.3263 11.3268 11.8021 11.8030 12.8885 12.8892 13.4183 13.4198 14.3260 14.3275 15.9911 15.9921 16.3543 16.3554 k = 0.0000 0.1024-0.0049 ( 1631 PWs) bands (ev): -10.2770 -10.2770 -4.6518 -4.6517 -3.1055 -3.1052 -0.7108 -0.7099 -0.4126 -0.4123 1.7888 1.7896 2.9306 2.9322 3.8227 3.8234 4.8652 4.8656 5.5029 5.5037 5.7858 5.7862 6.8644 6.8658 7.0155 7.0167 11.2699 11.2704 11.7490 11.7500 12.8261 12.8268 13.4473 13.4488 14.3864 14.3880 16.0366 16.0378 16.4212 16.4223 k = 0.0000 0.1138-0.0055 ( 1632 PWs) bands (ev): -10.2620 -10.2620 -4.7102 -4.7101 -3.0907 -3.0903 -0.6895 -0.6886 -0.3958 -0.3955 1.7704 1.7711 3.0105 3.0122 3.8007 3.8014 4.8616 4.8620 5.4735 5.4744 5.7488 5.7493 6.8584 6.8601 6.9960 6.9974 11.2083 11.2088 11.6915 11.6924 12.7581 12.7587 13.4797 13.4812 14.4521 14.4539 16.0841 16.0854 16.4948 16.4960 k = 0.0000 0.1252-0.0060 ( 1632 PWs) bands (ev): -10.2455 -10.2455 -4.7723 -4.7722 -3.0753 -3.0749 -0.6669 -0.6659 -0.3773 -0.3770 1.7547 1.7555 3.0919 3.0936 3.7768 3.7777 4.8572 4.8576 5.4422 5.4432 5.7095 5.7100 6.8486 6.8504 6.9802 6.9817 11.1420 11.1425 11.6299 11.6308 12.6851 12.6858 13.5152 13.5167 14.5228 14.5246 16.1325 16.1340 16.5747 16.5759 k = 0.0000 0.1365-0.0066 ( 1624 PWs) bands (ev): -10.2275 -10.2275 -4.8379 -4.8378 -3.0595 -3.0591 -0.6429 -0.6419 -0.3572 -0.3568 1.7419 1.7427 3.1737 3.1756 3.7513 3.7522 4.8518 4.8524 5.4094 5.4106 5.6684 5.6690 6.8337 6.8356 6.9700 6.9716 11.0714 11.0719 11.5647 11.5655 12.6077 12.6083 13.5535 13.5550 14.5978 14.5997 16.1812 16.1828 16.6602 16.6614 k = 0.0000 0.1479-0.0071 ( 1627 PWs) bands (ev): -10.2081 -10.2081 -4.9063 -4.9062 -3.0434 -3.0430 -0.6179 -0.6167 -0.3355 -0.3351 1.7320 1.7328 3.2547 3.2568 3.7245 3.7255 4.8454 4.8460 5.3757 5.3769 5.6260 5.6267 6.8139 6.8156 6.9659 6.9674 10.9969 10.9973 11.4962 11.4970 12.5261 12.5268 13.5943 13.5957 14.6765 14.6785 16.2292 16.2311 16.7507 16.7519 k = 0.0000 0.1593-0.0077 ( 1622 PWs) bands (ev): -10.1873 -10.1873 -4.9773 -4.9772 -3.0270 -3.0266 -0.5918 -0.5906 -0.3124 -0.3118 1.7250 1.7259 3.3336 3.3358 3.6970 3.6981 4.8377 4.8384 5.3417 5.3430 5.5829 5.5837 6.7903 6.7919 6.9673 6.9686 10.9189 10.9193 11.4248 11.4256 12.4409 12.4415 13.6372 13.6387 14.7582 14.7602 16.2761 16.2782 16.8456 16.8468 k = 0.0000 0.1707-0.0082 ( 1624 PWs) bands (ev): -10.1652 -10.1652 -5.0504 -5.0503 -3.0104 -3.0100 -0.5650 -0.5637 -0.2877 -0.2871 1.7210 1.7218 3.4078 3.4101 3.6702 3.6714 4.8284 4.8292 5.3082 5.3095 5.5399 5.5408 6.7648 6.7662 6.9731 6.9742 10.8379 10.8383 11.3510 11.3517 12.3523 12.3529 13.6821 13.6835 14.8421 14.8442 16.3213 16.3235 16.9442 16.9453 k = 0.0000 0.1820-0.0088 ( 1625 PWs) bands (ev): -10.1418 -10.1417 -5.1254 -5.1253 -2.9938 -2.9934 -0.5374 -0.5361 -0.2617 -0.2611 1.7198 1.7206 3.4722 3.4745 3.6480 3.6496 4.8169 4.8179 5.2760 5.2774 5.4978 5.4988 6.7386 6.7399 6.9824 6.9834 10.7543 10.7546 11.2751 11.2758 12.2606 12.2612 13.7285 13.7299 14.9274 14.9296 16.3644 16.3669 17.0458 17.0468 k = 0.0000 0.1934-0.0093 ( 1624 PWs) bands (ev): -10.1171 -10.1171 -5.2017 -5.2016 -2.9770 -2.9766 -0.5092 -0.5079 -0.2345 -0.2338 1.7214 1.7222 3.5130 3.5151 3.6430 3.6454 4.8028 4.8038 5.2460 5.2474 5.4582 5.4593 6.7131 6.7142 6.9947 6.9956 10.6684 10.6687 11.1975 11.1981 12.1662 12.1668 13.7764 13.7777 15.0130 15.0153 16.4057 16.4084 17.1497 17.1507 k = 0.0000 0.2048-0.0099 ( 1626 PWs) bands (ev): -10.0913 -10.0912 -5.2793 -5.2792 -2.9602 -2.9598 -0.4806 -0.4792 -0.2060 -0.2053 1.7257 1.7266 3.5145 3.5161 3.6697 3.6726 4.7849 4.7860 5.2184 5.2199 5.4232 5.4244 6.6889 6.6900 7.0097 7.0104 10.5806 10.5809 11.1184 11.1189 12.0692 12.0698 13.8253 13.8265 15.0979 15.1002 16.4458 16.4486 17.2555 17.2563 k = 0.0000 0.2162-0.0104 ( 1629 PWs) bands (ev): -10.0643 -10.0643 -5.3576 -5.3575 -2.9435 -2.9431 -0.4516 -0.4501 -0.1766 -0.1758 1.7327 1.7335 3.4915 3.4929 3.7117 3.7149 4.7625 4.7636 5.1923 5.1938 5.3964 5.3977 6.6669 6.6678 7.0271 7.0278 10.4912 10.4915 11.0382 11.0386 11.9700 11.9706 13.8750 13.8762 15.1806 15.1829 16.4855 16.4885 17.3629 17.3636 k = 0.0000 0.2276-0.0110 ( 1629 PWs) bands (ev): -10.0363 -10.0363 -5.4365 -5.4364 -2.9268 -2.9264 -0.4222 -0.4208 -0.1462 -0.1454 1.7422 1.7431 3.4600 3.4613 3.7519 3.7553 4.7348 4.7359 5.1651 5.1665 5.3826 5.3840 6.6475 6.6484 7.0469 7.0475 10.4006 10.4009 10.9572 10.9576 11.8688 11.8694 13.9254 13.9265 15.2598 15.2622 16.5263 16.5293 17.4720 17.4725 k = 0.0000 0.2389-0.0115 ( 1630 PWs) bands (ev): -10.0073 -10.0073 -5.5156 -5.5155 -2.9102 -2.9098 -0.3927 -0.3912 -0.1150 -0.1142 1.7541 1.7550 3.4252 3.4265 3.7843 3.7878 4.7015 4.7026 5.1338 5.1352 5.3863 5.3878 6.6311 6.6320 7.0689 7.0695 10.3090 10.3094 10.8758 10.8761 11.7657 11.7663 13.9763 13.9773 15.3339 15.3362 16.5697 16.5728 17.5829 17.5834 k = 0.0000 0.2503-0.0121 ( 1628 PWs) bands (ev): -9.9775 -9.9775 -5.5946 -5.5945 -2.8937 -2.8933 -0.3630 -0.3615 -0.0832 -0.0823 1.7684 1.7693 3.3888 3.3901 3.8070 3.8106 4.6631 4.6642 5.0971 5.0984 5.4092 5.4107 6.6182 6.6190 7.0931 7.0937 10.2169 10.2172 10.7942 10.7944 11.6610 11.6617 14.0275 14.0285 15.4013 15.4037 16.6173 16.6205 17.6960 17.6965 k = 0.0000 0.2617-0.0126 ( 1630 PWs) bands (ev): -9.9468 -9.9468 -5.6733 -5.6732 -2.8774 -2.8771 -0.3333 -0.3318 -0.0510 -0.0500 1.7848 1.7858 3.3516 3.3529 3.8195 3.8231 4.6202 4.6213 5.0554 5.0568 5.4500 5.4516 6.6088 6.6095 7.1195 7.1200 10.1242 10.1246 10.7126 10.7128 11.5551 11.5557 14.0788 14.0798 15.4606 15.4629 16.6707 16.6739 17.8115 17.8121 k = 0.0000 0.2731-0.0132 ( 1629 PWs) bands (ev): -9.9156 -9.9156 -5.7514 -5.7513 -2.8614 -2.8610 -0.3037 -0.3021 -0.0183 -0.0173 1.8034 1.8044 3.3142 3.3155 3.8221 3.8256 4.5740 4.5750 5.0103 5.0116 5.5063 5.5079 6.6031 6.6038 7.1480 7.1484 10.0315 10.0319 10.6314 10.6315 11.4480 11.4486 14.1302 14.1311 15.5107 15.5129 16.7310 16.7342 17.9296 17.9303 k = 0.0000 0.2845-0.0137 ( 1624 PWs) bands (ev): -9.8837 -9.8837 -5.8286 -5.8285 -2.8456 -2.8453 -0.2741 -0.2726 0.0145 0.0155 1.8239 1.8249 3.2769 3.2782 3.8156 3.8191 4.5254 4.5264 4.9626 4.9639 5.5753 5.5769 6.6011 6.6018 7.1785 7.1789 9.9387 9.9392 10.5508 10.5510 11.3400 11.3407 14.1815 14.1823 15.5510 15.5530 16.7989 16.8019 18.0502 18.0509 k = 0.0000 0.2958-0.0143 ( 1625 PWs) bands (ev): -9.8515 -9.8515 -5.9046 -5.9045 -2.8302 -2.8298 -0.2449 -0.2433 0.0473 0.0484 1.8461 1.8471 3.2400 3.2413 3.8013 3.8047 4.4754 4.4763 4.9132 4.9145 5.6545 5.6560 6.6029 6.6035 7.2110 7.2114 9.8462 9.8467 10.4712 10.4714 11.2315 11.2322 14.2326 14.2334 15.5812 15.5831 16.8742 16.8772 18.1729 18.1736 k = 0.0000 0.3072-0.0148 ( 1626 PWs) bands (ev): -9.8190 -9.8190 -5.9792 -5.9791 -2.8151 -2.8148 -0.2160 -0.2144 0.0799 0.0810 1.8700 1.8710 3.2037 3.2050 3.7804 3.7837 4.4247 4.4256 4.8628 4.8641 5.7415 5.7430 6.6082 6.6089 7.2454 7.2458 9.7540 9.7545 10.3928 10.3930 11.1228 11.1235 14.2834 14.2842 15.6018 15.6036 16.9566 16.9594 18.2974 18.2982 k = 0.0000 0.3186-0.0154 ( 1626 PWs) bands (ev): -9.7864 -9.7864 -6.0520 -6.0520 -2.8005 -2.8002 -0.1875 -0.1860 0.1122 0.1133 1.8952 1.8963 3.1684 3.1697 3.7540 3.7572 4.3741 4.3750 4.8118 4.8131 5.8344 5.8358 6.6171 6.6177 7.2817 7.2822 9.6624 9.6629 10.3159 10.3162 11.0141 11.0149 14.3339 14.3346 15.6135 15.6151 17.0450 17.0477 18.4233 18.4241 k = 0.0000 0.3300-0.0159 ( 1626 PWs) bands (ev): -9.7539 -9.7539 -6.1229 -6.1228 -2.7864 -2.7861 -0.1597 -0.1582 0.1440 0.1452 1.9218 1.9228 3.1342 3.1355 3.7234 3.7264 4.3242 4.3251 4.7606 4.7619 5.9311 5.9324 6.6294 6.6301 7.3199 7.3204 9.5714 9.5720 10.2409 10.2412 10.9060 10.9067 14.3840 14.3847 15.6174 15.6188 17.1381 17.1406 18.5500 18.5509 k = 0.0000 0.3413-0.0165 ( 1626 PWs) bands (ev): -9.7217 -9.7216 -6.1914 -6.1913 -2.7728 -2.7725 -0.1326 -0.1311 0.1751 0.1762 1.9492 1.9503 3.1014 3.1026 3.6894 3.6923 4.2756 4.2764 4.7098 4.7111 6.0300 6.0312 6.6451 6.6458 7.3600 7.3605 9.4811 9.4818 10.1680 10.1684 10.7987 10.7995 14.4336 14.4342 15.6143 15.6157 17.2345 17.2369 18.6769 18.6778 k = 0.0000 0.3527-0.0170 ( 1625 PWs) bands (ev): -9.6899 -9.6899 -6.2573 -6.2572 -2.7598 -2.7596 -0.1064 -0.1049 0.2053 0.2064 1.9775 1.9786 3.0701 3.0714 3.6530 3.6558 4.2286 4.2295 4.6597 4.6610 6.1291 6.1303 6.6644 6.6651 7.4019 7.4024 9.3917 9.3923 10.0977 10.0981 10.6928 10.6936 14.4826 14.4832 15.6055 15.6067 17.3328 17.3350 18.8033 18.8042 k = 0.0000 0.3641-0.0176 ( 1625 PWs) bands (ev): -9.6589 -9.6589 -6.3202 -6.3202 -2.7475 -2.7473 -0.0812 -0.0798 0.2344 0.2355 2.0063 2.0074 3.0407 3.0419 3.6151 3.6177 4.1838 4.1847 4.6108 4.6120 6.2265 6.2276 6.6874 6.6882 7.4457 7.4462 9.3031 9.3038 10.0302 10.0307 10.5890 10.5898 14.5310 14.5315 15.5917 15.5928 17.4315 17.4336 18.9285 18.9293 k = 0.0000 0.3755-0.0181 ( 1628 PWs) bands (ev): -9.6288 -9.6288 -6.3799 -6.3799 -2.7360 -2.7358 -0.0572 -0.0558 0.2622 0.2632 2.0351 2.0363 3.0133 3.0145 3.5763 3.5787 4.1415 4.1424 4.5635 4.5646 6.3198 6.3208 6.7150 6.7160 7.4915 7.4920 9.2153 9.2161 9.9660 9.9665 10.4877 10.4885 14.5785 14.5791 15.5738 15.5748 17.5292 17.5312 19.0516 19.0524 k = 0.0000 0.3869-0.0187 ( 1625 PWs) bands (ev): -9.6000 -9.6000 -6.4360 -6.4360 -2.7252 -2.7250 -0.0345 -0.0333 0.2885 0.2895 2.0639 2.0650 2.9880 2.9892 3.5373 3.5396 4.1021 4.1029 4.5182 4.5193 6.4062 6.4071 6.7483 6.7494 7.5393 7.5399 9.1285 9.1292 9.9054 9.9060 10.3898 10.3906 14.6253 14.6258 15.5526 15.5535 17.6246 17.6265 19.1716 19.1723 k = 0.0000 0.3982-0.0192 ( 1624 PWs) bands (ev): -9.5727 -9.5727 -6.4881 -6.4881 -2.7152 -2.7151 -0.0134 -0.0122 0.3130 0.3140 2.0920 2.0931 2.9651 2.9663 3.4989 3.5011 4.0658 4.0665 4.4754 4.4764 6.4823 6.4833 6.7886 6.7900 7.5894 7.5900 9.0425 9.0432 9.8489 9.8495 10.2961 10.2970 14.6709 14.6714 15.5288 15.5296 17.7163 17.7181 19.2874 19.2881 k = 0.0000 0.4096-0.0198 ( 1623 PWs) bands (ev): -9.5472 -9.5472 -6.5360 -6.5360 -2.7062 -2.7060 0.0061 0.0072 0.3357 0.3366 2.1192 2.1202 2.9447 2.9458 3.4616 3.4636 4.0328 4.0335 4.4354 4.4364 6.5458 6.5467 6.8368 6.8383 7.6419 7.6425 8.9573 8.9581 9.7969 9.7976 10.2076 10.2085 14.7153 14.7157 15.5030 15.5037 17.8031 17.8046 19.3978 19.3984 k = 0.0000 0.4210-0.0203 ( 1619 PWs) bands (ev): -9.5238 -9.5238 -6.5793 -6.5793 -2.6981 -2.6979 0.0237 0.0247 0.3563 0.3571 2.1449 2.1459 2.9270 2.9280 3.4262 3.4280 4.0033 4.0040 4.3989 4.3998 6.5959 6.5968 6.8914 6.8930 7.6971 7.6977 8.8731 8.8739 9.7499 9.7505 10.1253 10.1261 14.7581 14.7585 15.4759 15.4766 17.8835 17.8849 19.5015 19.5019 k = 0.0000 0.4324-0.0208 ( 1620 PWs) bands (ev): -9.5028 -9.5028 -6.6176 -6.6176 -2.6909 -2.6908 0.0394 0.0402 0.3745 0.3753 2.1686 2.1696 2.9119 2.9128 3.3933 3.3949 3.9776 3.9782 4.3662 4.3669 6.6343 6.6352 6.9489 6.9503 7.7549 7.7555 8.7899 8.7907 9.7082 9.7089 10.0503 10.0512 14.7989 14.7992 15.4482 15.4488 17.9564 17.9577 19.5966 19.5969 k = 0.0000 0.4437-0.0214 ( 1616 PWs) bands (ev): -9.4844 -9.4844 -6.6507 -6.6507 -2.6848 -2.6847 0.0529 0.0536 0.3904 0.3910 2.1900 2.1908 2.8995 2.9003 3.3636 3.3651 3.9557 3.9562 4.3376 4.3383 6.6636 6.6643 7.0046 7.0060 7.8154 7.8160 8.7082 8.7090 9.6724 9.6730 9.9839 9.9847 14.8370 14.8374 15.4208 15.4213 18.0206 18.0217 19.6816 19.6818 k = 0.0000 0.4551-0.0219 ( 1617 PWs) bands (ev): -9.4690 -9.4690 -6.6782 -6.6782 -2.6798 -2.6797 0.0642 0.0648 0.4035 0.4040 2.2083 2.2090 2.8897 2.8904 3.3379 3.3391 3.9376 3.9381 4.3137 4.3143 6.6857 6.6862 7.0547 7.0558 7.8776 7.8782 8.6288 8.6295 9.6426 9.6432 9.9274 9.9281 14.8717 14.8720 15.3947 15.3951 18.0748 18.0757 19.7546 19.7547 k = 0.0000 0.4665-0.0225 ( 1620 PWs) bands (ev): -9.4567 -9.4567 -6.6999 -6.6999 -2.6758 -2.6757 0.0731 0.0735 0.4139 0.4143 2.2232 2.2237 2.8824 2.8829 3.3170 3.3179 3.9236 3.9239 4.2947 4.2951 6.7020 6.7024 7.0962 7.0971 7.9399 7.9404 8.5535 8.5542 9.6193 9.6198 9.8818 9.8824 14.9017 14.9019 15.3712 15.3716 18.1182 18.1189 19.8136 19.8137 k = 0.0000 0.4779-0.0230 ( 1624 PWs) bands (ev): -9.4478 -9.4478 -6.7155 -6.7155 -2.6730 -2.6729 0.0795 0.0798 0.4215 0.4217 2.2342 2.2346 2.8774 2.8778 3.3015 3.3021 3.9136 3.9138 4.2809 4.2812 6.7133 6.7136 7.1271 7.1277 7.9980 7.9985 8.4863 8.4869 9.6026 9.6029 9.8483 9.8488 14.9252 14.9254 15.3522 15.3524 18.1499 18.1504 19.8572 19.8573 k = 0.0000 0.4893-0.0236 ( 1622 PWs) bands (ev): -9.4424 -9.4424 -6.7250 -6.7250 -2.6712 -2.6712 0.0835 0.0836 0.4261 0.4262 2.2410 2.2412 2.8746 2.8748 3.2920 3.2923 3.9076 3.9077 4.2726 4.2728 6.7200 6.7201 7.1461 7.1464 8.0435 8.0439 8.4357 8.4360 9.5926 9.5927 9.8279 9.8282 14.9406 14.9407 15.3396 15.3397 18.1692 18.1695 19.8839 19.8840 k = 0.0000 0.5006-0.0241 ( 1622 PWs) bands (ev): -9.4405 -9.4405 -6.7281 -6.7281 -2.6707 -2.6707 0.0848 0.0848 0.4277 0.4277 2.2434 2.2434 2.8737 2.8737 3.2889 3.2889 3.9056 3.9056 4.2699 4.2699 6.7222 6.7222 7.1526 7.1526 8.0620 8.0620 8.4159 8.4159 9.5893 9.5893 9.8211 9.8211 14.9460 14.9460 15.3352 15.3352 18.1758 18.1758 19.8930 19.8930 k = 0.5000 0.4754-0.0483 ( 1616 PWs) bands (ev): -8.8977 -8.8977 -5.8044 -5.8044 -4.5941 -4.5941 -2.2900 -2.2900 1.6023 1.6023 2.6522 2.6522 2.7561 2.7561 3.8452 3.8452 4.4699 4.4699 4.8587 4.8587 5.8067 5.8067 6.6142 6.6142 7.2207 7.2207 8.8559 8.8559 8.9154 8.9154 11.9563 11.9563 15.9412 15.9412 17.4771 17.4771 18.1427 18.1427 19.0400 19.0400 k = 0.4917 0.4675-0.0475 ( 1618 PWs) bands (ev): -8.8990 -8.8990 -5.8036 -5.8036 -4.5942 -4.5942 -2.2867 -2.2867 1.5981 1.5982 2.6530 2.6534 2.7559 2.7563 3.8442 3.8447 4.4728 4.4731 4.8595 4.8596 5.8078 5.8079 6.6159 6.6161 7.2209 7.2210 8.8520 8.8520 8.9115 8.9116 11.9574 11.9574 15.9395 15.9395 17.4797 17.4799 18.1443 18.1445 19.0400 19.0404 k = 0.4833 0.4595-0.0467 ( 1618 PWs) bands (ev): -8.9029 -8.9029 -5.8014 -5.8014 -4.5944 -4.5944 -2.2769 -2.2768 1.5857 1.5859 2.6550 2.6559 2.7564 2.7572 3.8417 3.8426 4.4816 4.4821 4.8620 4.8622 5.8115 5.8116 6.6212 6.6215 7.2218 7.2220 8.8404 8.8404 8.9000 8.9001 11.9605 11.9605 15.9344 15.9344 17.4877 17.4881 18.1494 18.1498 19.0406 19.0414 k = 0.4750 0.4516-0.0459 ( 1620 PWs) bands (ev): -8.9093 -8.9093 -5.7976 -5.7976 -4.5948 -4.5947 -2.2605 -2.2604 1.5657 1.5659 2.6560 2.6573 2.7594 2.7606 3.8380 3.8394 4.4959 4.4968 4.8663 4.8665 5.8176 5.8179 6.6297 6.6302 7.2235 7.2237 8.8211 8.8213 8.8812 8.8813 11.9657 11.9657 15.9259 15.9260 17.5007 17.5013 18.1573 18.1580 19.0420 19.0431 k = 0.4667 0.4437-0.0451 ( 1616 PWs) bands (ev): -8.9182 -8.9182 -5.7923 -5.7923 -4.5951 -4.5950 -2.2379 -2.2378 1.5388 1.5390 2.6534 2.6548 2.7673 2.7686 3.8335 3.8352 4.5153 4.5164 4.8723 4.8726 5.8265 5.8268 6.6408 6.6414 7.2261 7.2264 8.7946 8.7948 8.8555 8.8557 11.9729 11.9729 15.9141 15.9141 17.5184 17.5192 18.1674 18.1683 19.0445 19.0460 k = 0.4583 0.4358-0.0443 ( 1618 PWs) bands (ev): -8.9296 -8.9296 -5.7855 -5.7855 -4.5953 -4.5952 -2.2093 -2.2090 1.5058 1.5061 2.6451 2.6466 2.7812 2.7826 3.8284 3.8304 4.5392 4.5405 4.8800 4.8804 5.8381 5.8385 6.6538 6.6546 7.2298 7.2302 8.7610 8.7613 8.8236 8.8238 11.9820 11.9821 15.8989 15.8990 17.5398 17.5408 18.1784 18.1796 19.0485 19.0504 k = 0.4500 0.4279-0.0435 ( 1622 PWs) bands (ev): -8.9434 -8.9434 -5.7773 -5.7773 -4.5952 -4.5951 -2.1748 -2.1746 1.4676 1.4680 2.6314 2.6329 2.8004 2.8017 3.8232 3.8255 4.5669 4.5683 4.8894 4.8899 5.8525 5.8530 6.6677 6.6686 7.2349 7.2354 8.7209 8.7211 8.7863 8.7866 11.9931 11.9932 15.8804 15.8805 17.5643 17.5654 18.1893 18.1906 19.0543 19.0566 k = 0.4417 0.4199-0.0426 ( 1626 PWs) bands (ev): -8.9595 -8.9595 -5.7675 -5.7675 -4.5947 -4.5945 -2.1350 -2.1347 1.4252 1.4256 2.6133 2.6147 2.8235 2.8246 3.8182 3.8207 4.5977 4.5993 4.9005 4.9012 5.8699 5.8705 6.6816 6.6826 7.2417 7.2422 8.6746 8.6749 8.7449 8.7453 12.0061 12.0062 15.8587 15.8588 17.5906 17.5919 18.1985 18.2001 19.0621 19.0648 k = 0.4333 0.4120-0.0418 ( 1620 PWs) bands (ev): -8.9779 -8.9779 -5.7563 -5.7563 -4.5936 -4.5934 -2.0900 -2.0897 1.3793 1.3797 2.5917 2.5930 2.8489 2.8499 3.8137 3.8163 4.6311 4.6327 4.9135 4.9142 5.8903 5.8910 6.6943 6.6955 7.2499 7.2505 8.6227 8.6231 8.7007 8.7012 12.0208 12.0209 15.8339 15.8340 17.6178 17.6192 18.2050 18.2067 19.0716 19.0748 k = 0.4250 0.4041-0.0410 ( 1624 PWs) bands (ev): -8.9984 -8.9984 -5.7436 -5.7436 -4.5917 -4.5914 -2.0404 -2.0401 1.3306 1.3310 2.5675 2.5688 2.8755 2.8764 3.8098 3.8126 4.6663 4.6680 4.9281 4.9289 5.9137 5.9144 6.7050 6.7063 7.2594 7.2600 8.5659 8.5664 8.6553 8.6560 12.0373 12.0374 15.8059 15.8061 17.6441 17.6456 18.2074 18.2093 19.0818 19.0856 k = 0.4167 0.3962-0.0402 ( 1626 PWs) bands (ev): -9.0210 -9.0210 -5.7295 -5.7295 -4.5888 -4.5886 -1.9866 -1.9862 1.2796 1.2800 2.5416 2.5429 2.9024 2.9033 3.8067 3.8095 4.7029 4.7047 4.9445 4.9454 5.9401 5.9409 6.7128 6.7142 7.2692 7.2700 8.5049 8.5055 8.6109 8.6116 12.0553 12.0554 15.7750 15.7751 17.6683 17.6699 18.2052 18.2072 19.0910 19.0954 k = 0.4083 0.3882-0.0394 ( 1626 PWs) bands (ev): -9.0455 -9.0455 -5.7139 -5.7139 -4.5848 -4.5846 -1.9291 -1.9286 1.2270 1.2274 2.5145 2.5158 2.9291 2.9299 3.8043 3.8073 4.7402 4.7420 4.9627 4.9636 5.9692 5.9700 6.7171 6.7186 7.2781 7.2789 8.4408 8.4415 8.5697 8.5705 12.0749 12.0750 15.7411 15.7412 17.6887 17.6903 18.1980 18.2001 19.0965 19.1014 k = 0.4000 0.3803-0.0386 ( 1625 PWs) bands (ev): -9.0719 -9.0719 -5.6970 -5.6969 -4.5796 -4.5793 -1.8682 -1.8677 1.1730 1.1735 2.4870 2.4882 2.9550 2.9557 3.8028 3.8059 4.7778 4.7797 4.9827 4.9837 6.0006 6.0015 6.7177 6.7192 7.2841 7.2849 8.3746 8.3753 8.5343 8.5352 12.0958 12.0960 15.7044 15.7046 17.7037 17.7054 18.1861 18.1881 19.0947 19.1001 k = 0.3917 0.3724-0.0378 ( 1627 PWs) bands (ev): -9.0999 -9.0999 -5.6786 -5.6786 -4.5730 -4.5727 -1.8046 -1.8040 1.1182 1.1187 2.4595 2.4607 2.9797 2.9804 3.8021 3.8052 4.8152 4.8171 5.0045 5.0056 6.0340 6.0349 6.7145 6.7161 7.2849 7.2857 8.3074 8.3082 8.5075 8.5084 12.1181 12.1183 15.6649 15.6651 17.7116 17.7132 18.1698 18.1717 19.0817 19.0873 k = 0.3833 0.3645-0.0370 ( 1626 PWs) bands (ev): -9.1295 -9.1295 -5.6589 -5.6589 -4.5649 -4.5646 -1.7386 -1.7380 1.0628 1.0633 2.4327 2.4338 3.0029 3.0036 3.8022 3.8053 4.8520 4.8539 5.0281 5.0293 6.0686 6.0696 6.7076 6.7092 7.2781 7.2789 8.2408 8.2416 8.4918 8.4928 12.1416 12.1418 15.6229 15.6231 17.7109 17.7125 18.1500 18.1517 19.0547 19.0604 k = 0.3750 0.3565-0.0362 ( 1628 PWs) bands (ev): -9.1606 -9.1606 -5.6379 -5.6378 -4.5551 -4.5548 -1.6709 -1.6703 1.0070 1.0075 2.4070 2.4081 3.0245 3.0252 3.8029 3.8060 4.8877 4.8896 5.0535 5.0548 6.1035 6.1046 6.6971 6.6988 7.2618 7.2626 8.1761 8.1770 8.4896 8.4905 12.1662 12.1664 15.5783 15.5786 17.7001 17.7018 18.1274 18.1288 19.0133 19.0186 k = 0.3667 0.3486-0.0354 ( 1630 PWs) bands (ev): -9.1929 -9.1929 -5.6155 -5.6155 -4.5437 -4.5434 -1.6020 -1.6013 0.9512 0.9516 2.3831 2.3841 3.0442 3.0449 3.8041 3.8072 4.9220 4.9239 5.0807 5.0821 6.1377 6.1389 6.6834 6.6851 7.2351 7.2357 8.1151 8.1160 8.5020 8.5029 12.1918 12.1919 15.5315 15.5317 17.6784 17.6801 18.1028 18.1039 18.9590 18.9639 k = 0.3583 0.3407-0.0346 ( 1630 PWs) bands (ev): -9.2265 -9.2264 -5.5919 -5.5919 -4.5306 -4.5303 -1.5324 -1.5317 0.8953 0.8958 2.3615 2.3625 3.0618 3.0625 3.8058 3.8089 4.9546 4.9565 5.1095 5.1109 6.1699 6.1711 6.6665 6.6682 7.1979 7.1986 8.0597 8.0607 8.5292 8.5301 12.2182 12.2184 15.4823 15.4826 17.6453 17.6473 18.0766 18.0774 18.8949 18.8993 k = 0.3500 0.3328-0.0338 ( 1626 PWs) bands (ev): -9.2610 -9.2610 -5.5670 -5.5670 -4.5156 -4.5153 -1.4626 -1.4619 0.8397 0.8402 2.3427 2.3436 3.0774 3.0781 3.8079 3.8109 4.9853 4.9872 5.1397 5.1411 6.1986 6.1999 6.6466 6.6483 7.1518 7.1524 8.0119 8.0129 8.5705 8.5713 12.2454 12.2456 15.4310 15.4313 17.6012 17.6033 18.0488 18.0495 18.8237 18.8276 k = 0.3417 0.3249-0.0330 ( 1625 PWs) bands (ev): -9.2965 -9.2965 -5.5409 -5.5409 -4.4988 -4.4985 -1.3933 -1.3925 0.7845 0.7850 2.3271 2.3280 3.0907 3.0914 3.8101 3.8132 5.0139 5.0158 5.1708 5.1722 6.2222 6.2236 6.6236 6.6253 7.0986 7.0992 7.9738 7.9748 8.6244 8.6252 12.2733 12.2735 15.3778 15.3781 17.5466 17.5488 18.0195 18.0202 18.7475 18.7511 k = 0.3333 0.3169-0.0322 ( 1625 PWs) bands (ev): -9.3327 -9.3327 -5.5137 -5.5136 -4.4802 -4.4799 -1.3250 -1.3241 0.7297 0.7302 2.3154 2.3162 3.1018 3.1025 3.8124 3.8154 5.0403 5.0421 5.2025 5.2039 6.2392 6.2406 6.5973 6.5991 7.0410 7.0416 7.9474 7.9484 8.6893 8.6900 12.3018 12.3020 15.3226 15.3230 17.4823 17.4847 17.9885 17.9893 18.6682 18.6714 k = 0.3250 0.3090-0.0314 ( 1625 PWs) bands (ev): -9.3695 -9.3695 -5.4853 -5.4853 -4.4598 -4.4594 -1.2581 -1.2573 0.6754 0.6759 2.3079 2.3087 3.1104 3.1112 3.8146 3.8176 5.0642 5.0660 5.2342 5.2356 6.2483 6.2499 6.5677 6.5694 6.9816 6.9821 7.9345 7.9356 8.7635 8.7641 12.3307 12.3310 15.2657 15.2661 17.4096 17.4120 17.9556 17.9566 18.5868 18.5897 k = 0.3167 0.3011-0.0306 ( 1615 PWs) bands (ev): -9.4069 -9.4068 -5.4558 -5.4558 -4.4374 -4.4371 -1.1933 -1.1924 0.6218 0.6223 2.3052 2.3059 3.1167 3.1174 3.8165 3.8196 5.0853 5.0871 5.2654 5.2667 6.2491 6.2506 6.5344 6.5361 6.9229 6.9234 7.9364 7.9374 8.8454 8.8460 12.3600 12.3603 15.2072 15.2076 17.3295 17.3318 17.9211 17.9222 18.5043 18.5070 k = 0.3083 0.2932-0.0298 ( 1616 PWs) bands (ev): -9.4446 -9.4446 -5.4253 -5.4253 -4.4133 -4.4129 -1.1311 -1.1302 0.5688 0.5693 2.3075 2.3081 3.1203 3.1211 3.8181 3.8211 5.1033 5.1050 5.2954 5.2967 6.2413 6.2429 6.4974 6.4990 6.8674 6.8678 7.9536 7.9546 8.9338 8.9343 12.3896 12.3899 15.1472 15.1475 17.2429 17.2452 17.8848 17.8860 18.4211 18.4237 k = 0.3000 0.2852-0.0290 ( 1616 PWs) bands (ev): -9.4826 -9.4825 -5.3938 -5.3938 -4.3874 -4.3870 -1.0719 -1.0709 0.5166 0.5171 2.3152 2.3157 3.1213 3.1221 3.8190 3.8220 5.1175 5.1193 5.3235 5.3248 6.2260 6.2275 6.4573 6.4588 6.8166 6.8170 7.9860 7.9870 9.0275 9.0280 12.4194 12.4197 15.0857 15.0861 17.1507 17.1529 17.8468 17.8482 18.3378 18.3403 k = 0.2917 0.2773-0.0282 ( 1618 PWs) bands (ev): -9.5207 -9.5207 -5.3614 -5.3614 -4.3597 -4.3593 -1.0162 -1.0151 0.4651 0.4656 2.3285 2.3290 3.1196 3.1204 3.8191 3.8221 5.1274 5.1292 5.3489 5.3502 6.2045 6.2060 6.4151 6.4164 6.7717 6.7720 8.0329 8.0339 9.1256 9.1261 12.4492 12.4495 15.0230 15.0234 17.0539 17.0560 17.8074 17.8088 18.2547 18.2572 k = 0.2833 0.2694-0.0274 ( 1619 PWs) bands (ev): -9.5588 -9.5588 -5.3281 -5.3281 -4.3303 -4.3299 -0.9642 -0.9631 0.4145 0.4149 2.3476 2.3481 3.1150 3.1158 3.8183 3.8213 5.1323 5.1342 5.3708 5.3720 6.1790 6.1805 6.3726 6.3737 6.7329 6.7331 8.0930 8.0939 9.2274 9.2279 12.4791 12.4795 14.9592 14.9596 16.9531 16.9551 17.7666 17.7682 18.1722 18.1746 k = 0.2750 0.2615-0.0266 ( 1621 PWs) bands (ev): -9.5969 -9.5968 -5.2941 -5.2940 -4.2993 -4.2989 -0.9164 -0.9152 0.3647 0.3651 2.3726 2.3730 3.1075 3.1083 3.8162 3.8192 5.1316 5.1335 5.3881 5.3894 6.1517 6.1532 6.3320 6.3330 6.7001 6.7002 8.1648 8.1657 9.3322 9.3327 12.5090 12.5093 14.8943 14.8948 16.8491 16.8510 17.7246 17.7264 18.0905 18.0930 k = 0.2667 0.2535-0.0258 ( 1621 PWs) bands (ev): -9.6347 -9.6347 -5.2592 -5.2592 -4.2667 -4.2663 -0.8728 -0.8716 0.3157 0.3161 2.4032 2.4036 3.0970 3.0977 3.8127 3.8158 5.1246 5.1266 5.3999 5.4013 6.1250 6.1264 6.2956 6.2965 6.6727 6.6728 8.2470 8.2479 9.4395 9.4400 12.5387 12.5391 14.8287 14.8291 16.7425 16.7443 17.6815 17.6835 18.0100 18.0127 k = 0.2583 0.2456-0.0249 ( 1623 PWs) bands (ev): -9.6723 -9.6723 -5.2238 -5.2237 -4.2325 -4.2321 -0.8336 -0.8324 0.2676 0.2680 2.4393 2.4397 3.0833 3.0840 3.8077 3.8107 5.1113 5.1134 5.4055 5.4069 6.1007 6.1020 6.2655 6.2663 6.6502 6.6503 8.3381 8.3389 9.5487 9.5491 12.5683 12.5687 14.7623 14.7627 16.6339 16.6356 17.6373 17.6394 17.9311 17.9338 k = 0.2500 0.2377-0.0241 ( 1619 PWs) bands (ev): -9.7095 -9.7095 -5.1877 -5.1876 -4.1969 -4.1965 -0.7988 -0.7976 0.2204 0.2208 2.4805 2.4808 3.0664 3.0671 3.8007 3.8037 5.0919 5.0941 5.4043 5.4058 6.0801 6.0813 6.2433 6.2440 6.6322 6.6324 8.4368 8.4376 9.6594 9.6598 12.5976 12.5980 14.6953 14.6958 16.5238 16.5254 17.5918 17.5942 17.8540 17.8570 k = 0.2417 0.2298-0.0233 ( 1615 PWs) bands (ev): -9.7462 -9.7462 -5.1511 -5.1510 -4.1600 -4.1596 -0.7683 -0.7671 0.1741 0.1745 2.5261 2.5264 3.0462 3.0468 3.7918 3.7948 5.0671 5.0694 5.3965 5.3981 6.0636 6.0648 6.2299 6.2307 6.6186 6.6189 8.5421 8.5428 9.7712 9.7716 12.6266 12.6270 14.6279 14.6284 16.4125 16.4140 17.5448 17.5474 17.7795 17.7827 k = 0.2333 0.2219-0.0225 ( 1613 PWs) bands (ev): -9.7823 -9.7823 -5.1141 -5.1140 -4.1218 -4.1214 -0.7421 -0.7409 0.1288 0.1291 2.5753 2.5757 3.0228 3.0233 3.7806 3.7836 5.0381 5.0405 5.3828 5.3844 6.0513 6.0524 6.2255 6.2263 6.6093 6.6096 8.6530 8.6537 9.8838 9.8841 12.6553 12.6557 14.5603 14.5608 16.3006 16.3020 17.4960 17.4988 17.7079 17.7113 k = 0.2250 0.2139-0.0217 ( 1613 PWs) bands (ev): -9.8179 -9.8178 -5.0767 -5.0766 -4.0824 -4.0820 -0.7199 -0.7187 0.0844 0.0848 2.6270 2.6274 2.9962 2.9967 3.7672 3.7702 5.0065 5.0089 5.3642 5.3659 6.0425 6.0435 6.2297 6.2305 6.6041 6.6045 8.7686 8.7692 9.9967 9.9970 12.6836 12.6840 14.4925 14.4930 16.1884 16.1897 17.4447 17.4478 17.6400 17.6437 k = 0.2167 0.2060-0.0209 ( 1615 PWs) bands (ev): -9.8526 -9.8526 -5.0391 -5.0390 -4.0420 -4.0415 -0.7015 -0.7003 0.0411 0.0414 2.6798 2.6803 2.9668 2.9671 3.7518 3.7547 4.9739 4.9764 5.3424 5.3441 6.0364 6.0374 6.2414 6.2423 6.6032 6.6037 8.8882 8.8889 10.1096 10.1100 12.7114 12.7118 14.4248 14.4253 16.0761 16.0774 17.3907 17.3939 17.5765 17.5803 k = 0.2083 0.1981-0.0201 ( 1614 PWs) bands (ev): -9.8866 -9.8866 -5.0014 -5.0013 -4.0006 -4.0001 -0.6865 -0.6853 -0.0011 -0.0008 2.7314 2.7322 2.9353 2.9358 3.7347 3.7375 4.9421 4.9446 5.3189 5.3205 6.0322 6.0331 6.2595 6.2603 6.6066 6.6071 9.0114 9.0119 10.2223 10.2226 12.7387 12.7392 14.3573 14.3577 15.9642 15.9654 17.3334 17.3366 17.5178 17.5216 k = 0.2000 0.1902-0.0193 ( 1614 PWs) bands (ev): -9.9198 -9.9198 -4.9636 -4.9635 -3.9583 -3.9579 -0.6748 -0.6736 -0.0422 -0.0420 2.7770 2.7787 2.9043 2.9058 3.7165 3.7193 4.9125 4.9151 5.2951 5.2967 6.0292 6.0300 6.2826 6.2835 6.6141 6.6147 9.1372 9.1378 10.3344 10.3347 12.7655 12.7660 14.2901 14.2906 15.8529 15.8540 17.2731 17.2761 17.4637 17.4674 k = 0.1917 0.1822-0.0185 ( 1618 PWs) bands (ev): -9.9520 -9.9520 -4.9259 -4.9258 -3.9154 -3.9150 -0.6660 -0.6648 -0.0822 -0.0819 2.8016 2.8050 2.8870 2.8904 3.6985 3.7012 4.8865 4.8890 5.2723 5.2739 6.0267 6.0274 6.3097 6.3105 6.6257 6.6263 9.2654 9.2659 10.4456 10.4459 12.7918 12.7923 14.2236 14.2241 15.7425 15.7435 17.2101 17.2128 17.4137 17.4172 k = 0.1833 0.1743-0.0177 ( 1620 PWs) bands (ev): -9.9833 -9.9832 -4.8884 -4.8883 -3.8719 -3.8715 -0.6599 -0.6587 -0.1208 -0.1206 2.7851 2.7882 2.9043 2.9075 3.6823 3.6848 4.8648 4.8673 5.2516 5.2532 6.0243 6.0249 6.3397 6.3405 6.6412 6.6417 9.3954 9.3959 10.5555 10.5558 12.8175 12.8180 14.1578 14.1583 15.6332 15.6341 17.1450 17.1474 17.3669 17.3702 k = 0.1750 0.1664-0.0169 ( 1618 PWs) bands (ev): -10.0135 -10.0134 -4.8512 -4.8511 -3.8280 -3.8276 -0.6561 -0.6549 -0.1580 -0.1578 2.7473 2.7496 2.9325 2.9351 3.6697 3.6720 4.8480 4.8504 5.2340 5.2355 6.0216 6.0223 6.3719 6.3727 6.6601 6.6607 9.5268 9.5273 10.6640 10.6643 12.8426 12.8431 14.0929 14.0935 15.5252 15.5261 17.0785 17.0806 17.3226 17.3257 k = 0.1667 0.1585-0.0161 ( 1621 PWs) bands (ev): -10.0426 -10.0426 -4.8144 -4.8143 -3.7839 -3.7834 -0.6545 -0.6533 -0.1938 -0.1936 2.7025 2.7044 2.9544 2.9567 3.6628 3.6649 4.8363 4.8386 5.2201 5.2216 6.0186 6.0192 6.4056 6.4063 6.6822 6.6828 9.6592 9.6596 10.7706 10.7708 12.8670 12.8675 14.0293 14.0298 15.4188 15.4196 17.0107 17.0126 17.2798 17.2827 k = 0.1583 0.1505-0.0153 ( 1629 PWs) bands (ev): -10.0705 -10.0705 -4.7782 -4.7781 -3.7396 -3.7392 -0.6548 -0.6537 -0.2279 -0.2277 2.6545 2.6561 2.9651 2.9672 3.6632 3.6651 4.8294 4.8316 5.2108 5.2123 6.0152 6.0157 6.4402 6.4409 6.7069 6.7075 9.7919 9.7923 10.8750 10.8753 12.8907 12.8913 13.9669 13.9674 15.3141 15.3149 16.9421 16.9437 17.2374 17.2403 k = 0.1500 0.1426-0.0145 ( 1625 PWs) bands (ev): -10.0973 -10.0973 -4.7427 -4.7426 -3.6955 -3.6950 -0.6570 -0.6558 -0.2601 -0.2600 2.6045 2.6059 2.9633 2.9653 3.6712 3.6729 4.8269 4.8289 5.2067 5.2081 6.0114 6.0118 6.4753 6.4759 6.7339 6.7345 9.9247 9.9251 10.9769 10.9772 12.9138 12.9143 13.9062 13.9067 15.2116 15.2123 16.8727 16.8741 17.1945 17.1973 k = 0.1417 0.1347-0.0137 ( 1627 PWs) bands (ev): -10.1229 -10.1229 -4.7080 -4.7079 -3.6516 -3.6512 -0.6608 -0.6597 -0.2905 -0.2903 2.5534 2.5547 2.9494 2.9514 3.6860 3.6875 4.8279 4.8297 5.2083 5.2097 6.0072 6.0076 6.5104 6.5110 6.7627 6.7632 10.0570 10.0574 11.0760 11.0763 12.9360 12.9366 13.8472 13.8478 15.1113 15.1119 16.8025 16.8037 17.1491 17.1520 k = 0.1333 0.1268-0.0129 ( 1623 PWs) bands (ev): -10.1472 -10.1472 -4.6742 -4.6742 -3.6082 -3.6078 -0.6662 -0.6652 -0.3187 -0.3185 2.5017 2.5029 2.9255 2.9273 3.7059 3.7072 4.8314 4.8331 5.2162 5.2175 6.0028 6.0032 6.5453 6.5459 6.7927 6.7932 10.1884 10.1887 11.1720 11.1723 12.9575 12.9581 13.7903 13.7908 15.0135 15.0141 16.7315 16.7325 17.0986 17.1013 k = 0.1250 0.1188-0.0121 ( 1625 PWs) bands (ev): -10.1702 -10.1702 -4.6416 -4.6416 -3.5656 -3.5652 -0.6732 -0.6721 -0.3446 -0.3444 2.4501 2.4511 2.8938 2.8955 3.7289 3.7300 4.8365 4.8380 5.2306 5.2318 5.9983 5.9987 6.5796 6.5801 6.8236 6.8241 10.3182 10.3186 11.2644 11.2648 12.9782 12.9788 13.7356 13.7361 14.9185 14.9190 16.6594 16.6603 17.0384 17.0410 k = 0.1167 0.1109-0.0113 ( 1624 PWs) bands (ev): -10.1919 -10.1919 -4.6103 -4.6102 -3.5239 -3.5235 -0.6815 -0.6805 -0.3681 -0.3679 2.3990 2.3999 2.8566 2.8582 3.7531 3.7541 4.8422 4.8436 5.2513 5.2524 5.9938 5.9941 6.6130 6.6135 6.8549 6.8554 10.4460 10.4464 11.3530 11.3533 12.9980 12.9986 13.6834 13.6839 14.8265 14.8271 16.5864 16.5871 16.9643 16.9665 k = 0.1083 0.1030-0.0105 ( 1622 PWs) bands (ev): -10.2122 -10.2122 -4.5803 -4.5802 -3.4834 -3.4830 -0.6912 -0.6902 -0.3891 -0.3888 2.3490 2.3498 2.8162 2.8177 3.7770 3.7778 4.8479 4.8491 5.2779 5.2789 5.9894 5.9896 6.6453 6.6457 6.8863 6.8867 10.5711 10.5715 11.4374 11.4378 13.0168 13.0174 13.6339 13.6344 14.7379 14.7384 16.5121 16.5128 16.8758 16.8774 k = 0.1000 0.0951-0.0097 ( 1618 PWs) bands (ev): -10.2311 -10.2311 -4.5518 -4.5518 -3.4443 -3.4439 -0.7020 -0.7010 -0.4075 -0.4072 2.3005 2.3013 2.7741 2.7755 3.7996 3.8004 4.8532 4.8542 5.3095 5.3105 5.9851 5.9853 6.6762 6.6766 6.9173 6.9177 10.6929 10.6932 11.5173 11.5177 13.0346 13.0352 13.5873 13.5878 14.6530 14.6535 16.4368 16.4374 16.7780 16.7792 k = 0.0917 0.0872-0.0089 ( 1621 PWs) bands (ev): -10.2485 -10.2485 -4.5250 -4.5250 -3.4069 -3.4066 -0.7137 -0.7128 -0.4234 -0.4231 2.2540 2.2546 2.7317 2.7330 3.8205 3.8211 4.8578 4.8587 5.3450 5.3459 5.9810 5.9812 6.7055 6.7059 6.9476 6.9480 10.8104 10.8108 11.5922 11.5927 13.0512 13.0518 13.5439 13.5444 14.5722 14.5726 16.3605 16.3611 16.6781 16.6790 k = 0.0833 0.0792-0.0080 ( 1625 PWs) bands (ev): -10.2646 -10.2646 -4.5001 -4.5000 -3.3715 -3.3712 -0.7261 -0.7252 -0.4369 -0.4366 2.2099 2.2105 2.6902 2.6914 3.8392 3.8398 4.8617 4.8625 5.3830 5.3838 5.9772 5.9774 6.7331 6.7334 6.9768 6.9771 10.9230 10.9233 11.6620 11.6625 13.0665 13.0672 13.5039 13.5044 14.4958 14.4962 16.2836 16.2841 16.5815 16.5821 k = 0.0750 0.0713-0.0072 ( 1629 PWs) bands (ev): -10.2792 -10.2792 -4.4770 -4.4770 -3.3383 -3.3380 -0.7387 -0.7379 -0.4482 -0.4479 2.1687 2.1692 2.6505 2.6515 3.8558 3.8563 4.8650 4.8656 5.4221 5.4228 5.9737 5.9739 6.7586 6.7589 7.0046 7.0049 11.0297 11.0300 11.7263 11.7268 13.0805 13.0811 13.4675 13.4680 14.4244 14.4247 16.2070 16.2075 16.4914 16.4919 k = 0.0667 0.0634-0.0064 ( 1631 PWs) bands (ev): -10.2922 -10.2922 -4.4560 -4.4560 -3.3077 -3.3074 -0.7513 -0.7505 -0.4575 -0.4572 2.1306 2.1311 2.6133 2.6142 3.8701 3.8706 4.8677 4.8682 5.4609 5.4615 5.9706 5.9707 6.7820 6.7823 7.0306 7.0308 11.1294 11.1298 11.7849 11.7854 13.0928 13.0934 13.4350 13.4355 14.3584 14.3587 16.1320 16.1325 16.4097 16.4100 k = 0.0583 0.0555-0.0056 ( 1637 PWs) bands (ev): -10.3038 -10.3038 -4.4372 -4.4372 -3.2799 -3.2797 -0.7634 -0.7628 -0.4650 -0.4648 2.0962 2.0966 2.5792 2.5800 3.8824 3.8827 4.8700 4.8704 5.4982 5.4987 5.9679 5.9680 6.8031 6.8033 7.0545 7.0547 11.2212 11.2216 11.8374 11.8380 13.1034 13.1041 13.4066 13.4071 14.2982 14.2985 16.0602 16.0606 16.3371 16.3373 k = 0.0500 0.0475-0.0048 ( 1639 PWs) bands (ev): -10.3139 -10.3139 -4.4207 -4.4206 -3.2551 -3.2549 -0.7747 -0.7742 -0.4710 -0.4708 2.0657 2.0660 2.5488 2.5495 3.8927 3.8930 4.8718 4.8722 5.5328 5.5332 5.9656 5.9656 6.8216 6.8218 7.0760 7.0762 11.3039 11.3043 11.8838 11.8843 13.1122 13.1128 13.3825 13.3829 14.2445 14.2448 15.9935 15.9939 16.2739 16.2741 k = 0.0417 0.0396-0.0040 ( 1637 PWs) bands (ev): -10.3224 -10.3224 -4.4065 -4.4065 -3.2337 -3.2335 -0.7849 -0.7844 -0.4757 -0.4755 2.0394 2.0397 2.5224 2.5230 3.9012 3.9014 4.8733 4.8736 5.5637 5.5641 5.9636 5.9637 6.8376 6.8377 7.0948 7.0949 11.3763 11.3767 11.9236 11.9241 13.1191 13.1196 13.3626 13.3630 14.1978 14.1981 15.9336 15.9340 16.2202 16.2203 k = 0.0333 0.0317-0.0032 ( 1632 PWs) bands (ev): -10.3294 -10.3294 -4.3948 -4.3948 -3.2158 -3.2156 -0.7936 -0.7932 -0.4792 -0.4790 2.0175 2.0178 2.5004 2.5009 3.9080 3.9082 4.8746 4.8748 5.5901 5.5904 5.9621 5.9622 6.8508 6.8510 7.1106 7.1107 11.4374 11.4378 11.9567 11.9572 13.1241 13.1246 13.3470 13.3474 14.1587 14.1589 15.8823 15.8826 16.1760 16.1761 k = 0.0250 0.0238-0.0024 ( 1629 PWs) bands (ev): -10.3349 -10.3349 -4.3856 -4.3856 -3.2016 -3.2015 -0.8007 -0.8004 -0.4818 -0.4817 2.0003 2.0005 2.4830 2.4834 3.9131 3.9133 4.8755 4.8757 5.6113 5.6115 5.9610 5.9610 6.8612 6.8613 7.1232 7.1233 11.4861 11.4864 11.9829 11.9833 13.1275 13.1279 13.3354 13.3357 14.1277 14.1278 15.8410 15.8412 16.1414 16.1415 k = 0.0167 0.0158-0.0016 ( 1629 PWs) bands (ev): -10.3388 -10.3388 -4.3790 -4.3790 -3.1914 -3.1913 -0.8058 -0.8056 -0.4836 -0.4835 1.9879 1.9880 2.4705 2.4707 3.9167 3.9168 4.8762 4.8763 5.6268 5.6270 5.9602 5.9602 6.8687 6.8688 7.1323 7.1324 11.5216 11.5218 12.0018 12.0022 13.1296 13.1299 13.3276 13.3278 14.1051 14.1052 15.8106 15.8108 16.1166 16.1167 k = 0.0083 0.0079-0.0008 ( 1629 PWs) bands (ev): -10.3411 -10.3411 -4.3750 -4.3750 -3.1852 -3.1852 -0.8090 -0.8089 -0.4846 -0.4845 1.9804 1.9805 2.4630 2.4631 3.9189 3.9190 4.8766 4.8766 5.6362 5.6363 5.9597 5.9597 6.8732 6.8733 7.1379 7.1379 11.5432 11.5433 12.0133 12.0135 13.1306 13.1308 13.3231 13.3232 14.0915 14.0915 15.7921 15.7922 16.1017 16.1017 k = 0.0000 0.0000 0.0000 ( 1629 PWs) bands (ev): -10.3419 -10.3419 -4.3737 -4.3737 -3.1831 -3.1831 -0.8100 -0.8100 -0.4849 -0.4849 1.9779 1.9779 2.4605 2.4605 3.9196 3.9196 4.8767 4.8767 5.6395 5.6395 5.9596 5.9596 6.8748 6.8748 7.1397 7.1397 11.5505 11.5505 12.0173 12.0173 13.1310 13.1310 13.3216 13.3216 14.0869 14.0869 15.7859 15.7859 16.0967 16.0967 k = 0.0000 0.0000 0.0000 ( 1629 PWs) bands (ev): -10.3419 -10.3419 -4.3737 -4.3737 -3.1831 -3.1831 -0.8100 -0.8100 -0.4849 -0.4849 1.9779 1.9779 2.4605 2.4605 3.9196 3.9196 4.8767 4.8767 5.6395 5.6395 5.9596 5.9596 6.8748 6.8748 7.1397 7.1397 11.5505 11.5505 12.0173 12.0173 13.1310 13.1310 13.3216 13.3216 14.0869 14.0869 15.7859 15.7859 16.0967 16.0967 k = 0.0000 0.0000 0.0116 ( 1629 PWs) bands (ev): -10.3412 -10.3412 -4.3756 -4.3756 -3.1828 -3.1828 -0.8309 -0.8306 -0.4633 -0.4630 1.9770 1.9772 2.4653 2.4656 3.9187 3.9188 4.8749 4.8749 5.6397 5.6398 5.9591 5.9591 6.8722 6.8723 7.1375 7.1375 11.5458 11.5459 12.0142 12.0145 13.1278 13.1281 13.3226 13.3229 14.0911 14.0912 15.7875 15.7876 16.0990 16.0991 k = 0.0000 0.0000 0.0232 ( 1629 PWs) bands (ev): -10.3389 -10.3389 -4.3811 -4.3811 -3.1819 -3.1818 -0.8818 -0.8814 -0.4096 -0.4091 1.9746 1.9750 2.4798 2.4805 3.9159 3.9161 4.8694 4.8695 5.6406 5.6407 5.9576 5.9577 6.8647 6.8648 7.1308 7.1309 11.5318 11.5321 12.0053 12.0058 13.1180 13.1186 13.3261 13.3267 14.1038 14.1040 15.7924 15.7926 16.1060 16.1062 k = 0.0000 0.0000 0.0349 ( 1635 PWs) bands (ev): -10.3352 -10.3352 -4.3905 -4.3905 -3.1803 -3.1802 -0.9465 -0.9461 -0.3401 -0.3396 1.9711 1.9716 2.5037 2.5046 3.9113 3.9117 4.8604 4.8606 5.6419 5.6422 5.9553 5.9555 6.8522 6.8524 7.1198 7.1198 11.5089 11.5092 11.9905 11.9912 13.1010 13.1018 13.3330 13.3338 14.1249 14.1252 15.8004 15.8007 16.1177 16.1181 k = 0.0000 0.0000 0.0465 ( 1635 PWs) bands (ev): -10.3299 -10.3299 -4.4036 -4.4035 -3.1781 -3.1780 -1.0163 -1.0159 -0.2635 -0.2628 1.9673 1.9679 2.5361 2.5373 3.9050 3.9054 4.8479 4.8482 5.6438 5.6441 5.9523 5.9525 6.8349 6.8352 7.1046 7.1047 11.4774 11.4778 11.9698 11.9708 13.0764 13.0773 13.3442 13.3452 14.1541 14.1545 15.8114 15.8118 16.1342 16.1348 k = 0.0000 0.0000 0.0581 ( 1638 PWs) bands (ev): -10.3232 -10.3232 -4.4204 -4.4204 -3.1753 -3.1752 -1.0874 -1.0870 -0.1836 -0.1829 1.9635 1.9642 2.5764 2.5778 3.8967 3.8973 4.8323 4.8326 5.6459 5.6463 5.9487 5.9489 6.8130 6.8133 7.0854 7.0855 11.4377 11.4382 11.9433 11.9444 13.0438 13.0448 13.3601 13.3613 14.1913 14.1918 15.8251 15.8256 16.1556 16.1563 k = 0.0000 0.0000 0.0697 ( 1635 PWs) bands (ev): -10.3150 -10.3150 -4.4410 -4.4410 -3.1719 -3.1717 -1.1578 -1.1573 -0.1023 -0.1016 1.9605 1.9613 2.6238 2.6254 3.8867 3.8873 4.8136 4.8140 5.6482 5.6487 5.9448 5.9451 6.7865 6.7870 7.0624 7.0625 11.3903 11.3909 11.9110 11.9122 13.0036 13.0046 13.3809 13.3823 14.2360 14.2366 15.8412 15.8419 16.1820 16.1828 k = 0.0000 0.0000 0.0814 ( 1635 PWs) bands (ev): -10.3054 -10.3054 -4.4654 -4.4654 -3.1678 -3.1676 -1.2263 -1.2258 -0.0208 -0.0200 1.9587 1.9595 2.6775 2.6794 3.8748 3.8755 4.7921 4.7926 5.6504 5.6510 5.9408 5.9411 6.7558 6.7563 7.0360 7.0362 11.3360 11.3366 11.8729 11.8742 12.9563 12.9574 13.4063 13.4078 14.2879 14.2886 15.8595 15.8602 16.2134 16.2143 k = 0.0000 0.0000 0.0930 ( 1637 PWs) bands (ev): -10.2944 -10.2944 -4.4936 -4.4935 -3.1631 -3.1629 -1.2923 -1.2919 0.0603 0.0612 1.9583 1.9591 2.7371 2.7392 3.8610 3.8618 4.7682 4.7688 5.6524 5.6530 5.9370 5.9374 6.7211 6.7217 7.0065 7.0067 11.2752 11.2758 11.8290 11.8304 12.9027 12.9037 13.4361 13.4376 14.3465 14.3474 15.8795 15.8803 16.2498 16.2508 k = 0.0000 0.0000 0.1046 ( 1635 PWs) bands (ev): -10.2819 -10.2819 -4.5255 -4.5254 -3.1578 -3.1575 -1.3553 -1.3548 0.1406 0.1415 1.9596 1.9605 2.8017 2.8040 3.8453 3.8462 4.7422 4.7429 5.6536 5.6543 5.9338 5.9342 6.6827 6.6834 6.9743 6.9745 11.2086 11.2093 11.7796 11.7810 12.8435 12.8445 13.4698 13.4714 14.4114 14.4124 15.9011 15.9020 16.2912 16.2923 k = 0.0000 0.0000 0.1162 ( 1631 PWs) bands (ev): -10.2681 -10.2681 -4.5610 -4.5610 -3.1519 -3.1516 -1.4149 -1.4144 0.2198 0.2207 1.9629 1.9637 2.8708 2.8733 3.8278 3.8288 4.7147 4.7155 5.6540 5.6548 5.9312 5.9317 6.6410 6.6419 6.9399 6.9401 11.1369 11.1376 11.7247 11.7262 12.7794 12.7803 13.5071 13.5087 14.4821 14.4832 15.9239 15.9249 16.3378 16.3390 k = 0.0000 0.0000 0.1279 ( 1630 PWs) bands (ev): -10.2530 -10.2529 -4.6002 -4.6001 -3.1454 -3.1451 -1.4708 -1.4703 0.2976 0.2985 1.9681 1.9689 2.9436 2.9463 3.8084 3.8095 4.6861 4.6871 5.6532 5.6540 5.9295 5.9301 6.5966 6.5976 6.9037 6.9039 11.0606 11.0614 11.6646 11.6661 12.7111 12.7120 13.5474 13.5491 14.5579 14.5591 15.9476 15.9487 16.3896 16.3908 k = 0.0000 0.0000 0.1395 ( 1628 PWs) bands (ev): -10.2365 -10.2365 -4.6428 -4.6427 -3.1383 -3.1380 -1.5229 -1.5224 0.3738 0.3748 1.9753 1.9762 3.0192 3.0221 3.7872 3.7884 4.6572 4.6584 5.6508 5.6517 5.9287 5.9293 6.5499 6.5510 6.8663 6.8666 10.9804 10.9811 11.5994 11.6009 12.6392 12.6401 13.5904 13.5921 14.6382 14.6395 15.9722 15.9734 16.4466 16.4479 k = 0.0000 0.0000 0.1511 ( 1626 PWs) bands (ev): -10.2188 -10.2188 -4.6887 -4.6887 -3.1306 -3.1303 -1.5712 -1.5707 0.4485 0.4496 1.9846 1.9855 3.0966 3.0997 3.7644 3.7656 4.6288 4.6301 5.6468 5.6477 5.9285 5.9292 6.5018 6.5031 6.8284 6.8286 10.8966 10.8974 11.5293 11.5308 12.5643 12.5651 13.6357 13.6373 14.7223 14.7237 15.9975 15.9989 16.5091 16.5104 k = 0.0000 0.0000 0.1627 ( 1626 PWs) bands (ev): -10.1999 -10.1999 -4.7378 -4.7377 -3.1225 -3.1221 -1.6154 -1.6149 0.5216 0.5227 1.9960 1.9968 3.1746 3.1779 3.7399 3.7412 4.6017 4.6032 5.6409 5.6419 5.9284 5.9291 6.4532 6.4547 6.7904 6.7906 10.8099 10.8108 11.4545 11.4560 12.4870 12.4878 13.6828 13.6844 14.8092 14.8107 16.0237 16.0252 16.5770 16.5784 k = 0.0000 0.0000 0.1744 ( 1626 PWs) bands (ev): -10.1799 -10.1799 -4.7898 -4.7897 -3.1138 -3.1134 -1.6558 -1.6552 0.5931 0.5942 2.0093 2.0102 3.2516 3.2552 3.7139 3.7153 4.5772 4.5789 5.6331 5.6342 5.9272 5.9281 6.4055 6.4071 6.7530 6.7533 10.7208 10.7217 11.3753 11.3768 12.4078 12.4085 13.7315 13.7331 14.8979 14.8996 16.0511 16.0527 16.6505 16.6519 k = 0.0000 0.0000 0.1860 ( 1624 PWs) bands (ev): -10.1588 -10.1588 -4.8445 -4.8444 -3.1046 -3.1043 -1.6922 -1.6917 0.6630 0.6641 2.0247 2.0255 3.3259 3.3296 3.6867 3.6882 4.5568 4.5587 5.6236 5.6248 5.9236 5.9246 6.3605 6.3624 6.7170 6.7173 10.6296 10.6305 11.2918 11.2933 12.3272 12.3278 13.7813 13.7828 14.9872 14.9890 16.0803 16.0821 16.7297 16.7312 k = 0.0000 0.0000 0.1976 ( 1626 PWs) bands (ev): -10.1366 -10.1366 -4.9015 -4.9014 -3.0950 -3.0947 -1.7249 -1.7243 0.7313 0.7324 2.0419 2.0427 3.3950 3.3989 3.6586 3.6602 4.5420 4.5441 5.6125 5.6137 5.9152 5.9164 6.3206 6.3226 6.6830 6.6832 10.5368 10.5377 11.2044 11.2059 12.2455 12.2461 13.8319 13.8334 15.0755 15.0774 16.1122 16.1142 16.8146 16.8161 k = 0.0000 0.0000 0.2092 ( 1628 PWs) bands (ev): -10.1135 -10.1135 -4.9606 -4.9606 -3.0850 -3.0847 -1.7539 -1.7534 0.7981 0.7992 2.0609 2.0618 3.4560 3.4597 3.6304 3.6322 4.5347 4.5370 5.6002 5.6015 5.8996 5.9009 6.2884 6.2907 6.6516 6.6519 10.4427 10.4437 11.1132 11.1147 12.1632 12.1638 13.8831 13.8845 15.1610 15.1630 16.1482 16.1504 16.9052 16.9066 k = 0.0000 0.0000 0.2209 ( 1630 PWs) bands (ev): -10.0896 -10.0896 -5.0215 -5.0215 -3.0747 -3.0743 -1.7795 -1.7790 0.8634 0.8646 2.0817 2.0826 3.5043 3.5073 3.6044 3.6068 4.5366 4.5390 5.5872 5.5885 5.8748 5.8762 6.2664 6.2688 6.6235 6.6238 10.3477 10.3488 11.0183 11.0198 12.0807 12.0813 13.9344 13.9358 15.2417 15.2438 16.1898 16.1922 17.0014 17.0028 k = 0.0000 0.0000 0.2325 ( 1632 PWs) bands (ev): -10.0648 -10.0648 -5.0839 -5.0838 -3.0640 -3.0637 -1.8019 -1.8013 0.9274 0.9286 2.1042 2.1050 3.5275 3.5290 3.5908 3.5950 4.5488 4.5511 5.5742 5.5756 5.8402 5.8416 6.2554 6.2577 6.5992 6.5996 10.2522 10.2533 10.9202 10.9217 11.9983 11.9989 13.9859 13.9872 15.3153 15.3175 16.2389 16.2415 17.1030 17.1044 k = 0.0000 0.0000 0.2441 ( 1626 PWs) bands (ev): -10.0394 -10.0394 -5.1472 -5.1471 -3.0531 -3.0528 -1.8211 -1.8206 0.9900 0.9912 2.1282 2.1290 3.5139 3.5156 3.5999 3.6052 4.5710 4.5732 5.5620 5.5634 5.7974 5.7987 6.2542 6.2566 6.5794 6.5798 10.1564 10.1576 10.8189 10.8204 11.9165 11.9170 14.0372 14.0385 15.3799 15.3822 16.2972 16.3000 17.2101 17.2115 k = 0.0000 0.0000 0.2557 ( 1628 PWs) bands (ev): -10.0133 -10.0133 -5.2113 -5.2112 -3.0420 -3.0417 -1.8376 -1.8371 1.0512 1.0525 2.1535 2.1544 3.4859 3.4878 3.6106 3.6157 4.6015 4.6034 5.5514 5.5528 5.7495 5.7505 6.2611 6.2633 6.5644 6.5648 10.0606 10.0619 10.7146 10.7162 11.8356 11.8360 14.0882 14.0894 15.4339 15.4361 16.3659 16.3688 17.3223 17.3236 k = 0.0000 0.0000 0.2674 ( 1627 PWs) bands (ev): -9.9868 -9.9868 -5.2758 -5.2757 -3.0308 -3.0305 -1.8514 -1.8509 1.1113 1.1125 2.1802 2.1811 3.4547 3.4566 3.6126 3.6175 4.6366 4.6383 5.5416 5.5430 5.7016 5.7024 6.2738 6.2758 6.5546 6.5551 9.9650 9.9664 10.6076 10.6092 11.7557 11.7562 14.1387 14.1399 15.4765 15.4787 16.4454 16.4484 17.4394 17.4407 k = 0.0000 0.0000 0.2790 ( 1625 PWs) bands (ev): -9.9600 -9.9600 -5.3402 -5.3401 -3.0195 -3.0192 -1.8629 -1.8624 1.1700 1.1712 2.2080 2.2089 3.4225 3.4244 3.6057 3.6103 4.6718 4.6731 5.5273 5.5283 5.6638 5.6645 6.2905 6.2925 6.5505 6.5510 9.8699 9.8715 10.4980 10.4997 11.6774 11.6778 14.1887 14.1899 15.5080 15.5100 16.5352 16.5382 17.5610 17.5623 k = 0.0000 0.0000 0.2906 ( 1622 PWs) bands (ev): -9.9329 -9.9329 -5.4042 -5.4041 -3.0082 -3.0079 -1.8722 -1.8717 1.2274 1.2287 2.2368 2.2377 3.3901 3.3921 3.5915 3.5957 4.7022 4.7032 5.4963 5.4969 5.6519 5.6530 6.3099 6.3117 6.5523 6.5528 9.7756 9.7773 10.3861 10.3878 11.6008 11.6012 14.2381 14.2391 15.5292 15.5311 16.6340 16.6370 17.6871 17.6883 k = 0.0000 0.0000 0.3022 ( 1622 PWs) bands (ev): -9.9057 -9.9057 -5.4675 -5.4674 -2.9970 -2.9967 -1.8795 -1.8791 1.2834 1.2847 2.2664 2.2673 3.3581 3.3601 3.5717 3.5756 4.7237 4.7246 5.4469 5.4474 5.6708 5.6723 6.3310 6.3327 6.5603 6.5609 9.6822 9.6840 10.2721 10.2739 11.5264 11.5268 14.2867 14.2877 15.5414 15.5432 16.7401 16.7431 17.8170 17.8182 k = 0.0000 0.0000 0.3139 ( 1626 PWs) bands (ev): -9.8787 -9.8786 -5.5297 -5.5297 -2.9859 -2.9856 -1.8852 -1.8848 1.3381 1.3393 2.2966 2.2975 3.3266 3.3286 3.5479 3.5516 4.7341 4.7348 5.3881 5.3886 5.7130 5.7146 6.3532 6.3547 6.5747 6.5754 9.5898 9.5918 10.1562 10.1582 11.4544 11.4547 14.3345 14.3355 15.5460 15.5476 16.8519 16.8548 17.9505 17.9517 k = 0.0000 0.0000 0.3255 ( 1622 PWs) bands (ev): -9.8518 -9.8518 -5.5905 -5.5904 -2.9750 -2.9747 -1.8894 -1.8889 1.3912 1.3925 2.3272 2.3281 3.2960 3.2981 3.5216 3.5251 4.7330 4.7337 5.3256 5.3261 5.7720 5.7735 6.3763 6.3776 6.5958 6.5965 9.4987 9.5009 10.0389 10.0410 11.3850 11.3853 14.3815 14.3824 15.5442 15.5457 16.9677 16.9705 18.0872 18.0884 k = 0.0000 0.0000 0.3371 ( 1626 PWs) bands (ev): -9.8253 -9.8253 -5.6494 -5.6493 -2.9644 -2.9642 -1.8922 -1.8918 1.4427 1.4439 2.3578 2.3588 3.2666 3.2687 3.4939 3.4972 4.7218 4.7225 5.2621 5.2625 5.8426 5.8441 6.4004 6.4017 6.6234 6.6243 9.4088 9.4112 9.9204 9.9227 11.3186 11.3189 14.4276 14.4285 15.5372 15.5386 17.0857 17.0885 18.2265 18.2277 k = 0.0000 0.0000 0.3487 ( 1624 PWs) bands (ev): -9.7994 -9.7994 -5.7062 -5.7061 -2.9542 -2.9539 -1.8940 -1.8936 1.4924 1.4936 2.3884 2.3894 3.2385 3.2407 3.4658 3.4688 4.7025 4.7032 5.1988 5.1992 5.9201 5.9214 6.4264 6.4275 6.6580 6.6590 9.3201 9.3228 9.8014 9.8038 11.2554 11.2557 14.4728 14.4736 15.5258 15.5271 17.2048 17.2074 18.3680 18.3692 k = 0.0000 0.0000 0.3604 ( 1620 PWs) bands (ev): -9.7743 -9.7743 -5.7605 -5.7604 -2.9443 -2.9441 -1.8948 -1.8945 1.5401 1.5413 2.4186 2.4196 3.2120 3.2141 3.4380 3.4408 4.6772 4.6780 5.1366 5.1370 5.9993 6.0005 6.4550 6.4560 6.6998 6.7011 9.2324 9.2354 9.6824 9.6851 11.1957 11.1960 14.5170 14.5178 15.5110 15.5122 17.3233 17.3259 18.5111 18.5123 k = 0.0000 0.0000 0.3720 ( 1624 PWs) bands (ev): -9.7502 -9.7502 -5.8119 -5.8119 -2.9350 -2.9348 -1.8950 -1.8946 1.5856 1.5868 2.4481 2.4491 3.1872 3.1893 3.4110 3.4137 4.6481 4.6489 5.0762 5.0765 6.0754 6.0764 6.4872 6.4882 6.7501 6.7516 9.1452 9.1487 9.5646 9.5676 11.1397 11.1399 14.5600 14.5608 15.4932 15.4943 17.4400 17.4425 18.6551 18.6564 k = 0.0000 0.0000 0.3836 ( 1623 PWs) bands (ev): -9.7273 -9.7272 -5.8602 -5.8602 -2.9262 -2.9260 -1.8945 -1.8942 1.6287 1.6298 2.4765 2.4775 3.1642 3.1663 3.3855 3.3879 4.6169 4.6177 5.0182 5.0185 6.1438 6.1446 6.5235 6.5244 6.8102 6.8121 9.0577 9.0616 9.4493 9.4526 11.0877 11.0879 14.6019 14.6027 15.4732 15.4742 17.5537 17.5561 18.7991 18.8006 k = 0.0000 0.0000 0.3952 ( 1621 PWs) bands (ev): -9.7057 -9.7057 -5.9051 -5.9050 -2.9180 -2.9178 -1.8936 -1.8933 1.6690 1.6701 2.5035 2.5045 3.1432 3.1453 3.3617 3.3640 4.5850 4.5857 4.9632 4.9635 6.2014 6.2021 6.5629 6.5639 6.8820 6.8841 8.9686 8.9730 9.3386 9.3422 11.0398 11.0400 14.6425 14.6432 15.4515 15.4525 17.6630 17.6652 18.9425 18.9440 k = 0.0000 0.0000 0.4069 ( 1619 PWs) bands (ev): -9.6857 -9.6856 -5.9461 -5.9461 -2.9105 -2.9104 -1.8924 -1.8922 1.7063 1.7073 2.5288 2.5298 3.1243 3.1262 3.3402 3.3423 4.5536 4.5543 4.9117 4.9120 6.2475 6.2481 6.6035 6.6046 6.9663 6.9687 8.8761 8.8808 9.2350 9.2389 10.9964 10.9966 14.6816 14.6822 15.4287 15.4296 17.7665 17.7685 19.0838 19.0855 k = 0.0000 0.0000 0.4185 ( 1619 PWs) bands (ev): -9.6674 -9.6674 -5.9831 -5.9831 -2.9038 -2.9036 -1.8911 -1.8908 1.7402 1.7412 2.5520 2.5530 3.1075 3.1093 3.3211 3.3229 4.5237 4.5244 4.8644 4.8646 6.2832 6.2837 6.6427 6.6438 7.0628 7.0653 8.7780 8.7829 9.1416 9.1454 10.9576 10.9577 14.7187 14.7194 15.4052 15.4060 17.8628 17.8647 19.2218 19.2238 k = 0.0000 0.0000 0.4301 ( 1617 PWs) bands (ev): -9.6512 -9.6512 -6.0158 -6.0158 -2.8978 -2.8977 -1.8897 -1.8895 1.7705 1.7714 2.5729 2.5737 3.0928 3.0945 3.3045 3.3062 4.4962 4.4968 4.8217 4.8219 6.3104 6.3108 6.6787 6.6797 7.1699 7.1725 8.6730 8.6778 9.0605 9.0641 10.9236 10.9237 14.7537 14.7543 15.3817 15.3824 17.9505 17.9522 19.3547 19.3568 k = 0.0000 0.0000 0.4417 ( 1617 PWs) bands (ev): -9.6371 -9.6371 -6.0439 -6.0439 -2.8927 -2.8926 -1.8883 -1.8881 1.7968 1.7976 2.5910 2.5918 3.0804 3.0818 3.2907 3.2921 4.4719 4.4724 4.7842 4.7845 6.3311 6.3314 6.7102 6.7111 7.2853 7.2880 8.5607 8.5652 8.9929 8.9960 10.8945 10.8946 14.7860 14.7865 15.3589 15.3596 18.0281 18.0296 19.4798 19.4822 k = 0.0000 0.0000 0.4534 ( 1618 PWs) bands (ev): -9.6253 -9.6253 -6.0672 -6.0672 -2.8884 -2.8883 -1.8871 -1.8869 1.8188 1.8195 2.6063 2.6069 3.0701 3.0714 3.2795 3.2807 4.4512 4.4516 4.7526 4.7528 6.3467 6.3469 6.7367 6.7374 7.4069 7.4097 8.4420 8.4462 8.9388 8.9413 10.8705 10.8706 14.8147 14.8152 15.3377 15.3383 18.0941 18.0954 19.5941 19.5967 k = 0.0000 0.0000 0.4650 ( 1624 PWs) bands (ev): -9.6160 -9.6160 -6.0855 -6.0855 -2.8851 -2.8850 -1.8860 -1.8859 1.8363 1.8368 2.6184 2.6189 3.0621 3.0631 3.2711 3.2719 4.4346 4.4350 4.7274 4.7275 6.3580 6.3582 6.7577 6.7583 7.5327 7.5355 8.3185 8.3224 8.8975 8.8994 10.8517 10.8517 14.8390 14.8393 15.3192 15.3196 18.1472 18.1482 19.6933 19.6961 k = 0.0000 0.0000 0.4766 ( 1624 PWs) bands (ev): -9.6093 -9.6093 -6.0987 -6.0987 -2.8827 -2.8826 -1.8852 -1.8852 1.8490 1.8493 2.6272 2.6275 3.0564 3.0571 3.2652 3.2658 4.4226 4.4229 4.7090 4.7091 6.3658 6.3659 6.7730 6.7734 7.6608 7.6637 8.1919 8.1955 8.8685 8.8697 10.8382 10.8382 14.8577 14.8580 15.3046 15.3049 18.1862 18.1869 19.7723 19.7748 k = 0.0000 0.0000 0.4882 ( 1624 PWs) bands (ev): -9.6052 -9.6052 -6.1067 -6.1067 -2.8812 -2.8812 -1.8848 -1.8847 1.8567 1.8569 2.6325 2.6327 3.0531 3.0534 3.2618 3.2621 4.4153 4.4155 4.6978 4.6978 6.3704 6.3704 6.7823 6.7825 7.7885 7.7913 8.0653 8.0685 8.8513 8.8519 10.8301 10.8301 14.8697 14.8698 15.2951 15.2953 18.2101 18.2104 19.8246 19.8261 k = 0.0000 0.0000 0.4999 ( 1626 PWs) bands (ev): -9.6038 -9.6038 -6.1093 -6.1093 -2.8807 -2.8807 -1.8846 -1.8846 1.8593 1.8593 2.6344 2.6344 3.0520 3.0520 3.2607 3.2607 4.4129 4.4129 4.6941 4.6941 6.3719 6.3719 6.7855 6.7855 7.8853 7.8853 7.9717 7.9717 8.8458 8.8458 10.8274 10.8274 14.8738 14.8738 15.2919 15.2919 18.2182 18.2182 19.8437 19.8437 k = 0.5000-0.0252 0.4757 ( 1618 PWs) bands (ev): -8.8921 -8.8921 -6.0760 -6.0760 -4.2703 -4.2703 -2.1172 -2.1172 1.8561 1.8561 2.0206 2.0206 2.6767 2.6767 3.8811 3.8811 4.2924 4.2924 4.3793 4.3793 5.8475 5.8475 7.0298 7.0298 7.8808 7.8808 8.5122 8.5122 10.4298 10.4298 10.5388 10.5388 16.2895 16.2895 16.7823 16.7823 18.5945 18.5945 18.9685 18.9685 k = 0.4917-0.0248 0.4678 ( 1620 PWs) bands (ev): -8.8934 -8.8934 -6.0752 -6.0752 -4.2705 -4.2705 -2.1138 -2.1138 1.8474 1.8476 2.0244 2.0246 2.6784 2.6785 3.8770 3.8777 4.2971 4.2977 4.3812 4.3814 5.8482 5.8485 7.0319 7.0321 7.8766 7.8766 8.5102 8.5103 10.4318 10.4319 10.5351 10.5352 16.2882 16.2884 16.7856 16.7860 18.5976 18.5978 18.9663 18.9667 k = 0.4833-0.0244 0.4599 ( 1619 PWs) bands (ev): -8.8973 -8.8973 -6.0727 -6.0727 -4.2710 -4.2709 -2.1037 -2.1036 1.8241 1.8245 2.0339 2.0343 2.6837 2.6838 3.8664 3.8676 4.3104 4.3115 4.3874 4.3879 5.8508 5.8515 7.0384 7.0387 7.8641 7.8642 8.5045 8.5046 10.4380 10.4381 10.5245 10.5246 16.2842 16.2845 16.7960 16.7967 18.6073 18.6076 18.9603 18.9611 k = 0.4750-0.0240 0.4519 ( 1623 PWs) bands (ev): -8.9038 -8.9038 -6.0685 -6.0685 -4.2717 -4.2716 -2.0869 -2.0868 1.7906 1.7912 2.0450 2.0456 2.6918 2.6921 3.8514 3.8529 4.3287 4.3300 4.3997 4.4007 5.8553 5.8563 7.0491 7.0495 7.8436 7.8437 8.4951 8.4952 10.4469 10.4471 10.5082 10.5084 16.2771 16.2775 16.8136 16.8147 18.6227 18.6233 18.9507 18.9519 k = 0.4667-0.0236 0.4440 ( 1619 PWs) bands (ev): -8.9129 -8.9129 -6.0627 -6.0627 -4.2726 -4.2725 -2.0637 -2.0636 1.7504 1.7509 2.0551 2.0557 2.7022 2.7025 3.8343 3.8362 4.3473 4.3484 4.4206 4.4221 5.8619 5.8632 7.0636 7.0641 7.8155 7.8156 8.4822 8.4824 10.4521 10.4525 10.4929 10.4933 16.2663 16.2668 16.8388 16.8401 18.6429 18.6437 18.9383 18.9398 k = 0.4583-0.0231 0.4361 ( 1620 PWs) bands (ev): -8.9245 -8.9245 -6.0553 -6.0552 -4.2736 -4.2734 -2.0343 -2.0341 1.7054 1.7060 2.0628 2.0634 2.7136 2.7139 3.8175 3.8195 4.3631 4.3639 4.4506 4.4526 5.8706 5.8722 7.0815 7.0822 7.7804 7.7806 8.4662 8.4664 10.4346 10.4349 10.4982 10.4985 16.2512 16.2518 16.8713 16.8728 18.6660 18.6670 18.9242 18.9263 k = 0.4500-0.0227 0.4281 ( 1619 PWs) bands (ev): -8.9385 -8.9385 -6.0461 -6.0461 -4.2744 -4.2743 -1.9990 -1.9988 1.6570 1.6577 2.0676 2.0683 2.7252 2.7255 3.8027 3.8047 4.3769 4.3775 4.4873 4.4898 5.8816 5.8834 7.1021 7.1029 7.7392 7.7394 8.4472 8.4475 10.4000 10.4002 10.5185 10.5187 16.2315 16.2321 16.9107 16.9126 18.6888 18.6900 18.9112 18.9137 k = 0.4417-0.0223 0.4202 ( 1621 PWs) bands (ev): -8.9549 -8.9549 -6.0354 -6.0353 -4.2750 -4.2748 -1.9581 -1.9578 1.6063 1.6069 2.0695 2.0703 2.7359 2.7362 3.7910 3.7930 4.3900 4.3905 4.5281 4.5308 5.8949 5.8970 7.1245 7.1253 7.6930 7.6932 8.4257 8.4260 10.3578 10.3580 10.5448 10.5449 16.2069 16.2075 16.9564 16.9584 18.7057 18.7073 18.9037 18.9066 k = 0.4333-0.0219 0.4123 ( 1623 PWs) bands (ev): -8.9736 -8.9736 -6.0229 -6.0229 -4.2752 -4.2750 -1.9121 -1.9118 1.5539 1.5545 2.0688 2.0696 2.7447 2.7451 3.7835 3.7854 4.4033 4.4038 4.5710 4.5738 5.9106 5.9129 7.1473 7.1482 7.6434 7.6437 8.4020 8.4024 10.3107 10.3109 10.5749 10.5750 16.1773 16.1780 17.0070 17.0092 18.7099 18.7116 18.9079 18.9109 k = 0.4250-0.0215 0.4044 ( 1625 PWs) bands (ev): -8.9944 -8.9944 -6.0089 -6.0088 -4.2748 -4.2745 -1.8613 -1.8610 1.5004 1.5011 2.0655 2.0665 2.7510 2.7514 3.7806 3.7825 4.4172 4.4177 4.6146 4.6174 5.9286 5.9311 7.1684 7.1694 7.5929 7.5932 8.3765 8.3769 10.2600 10.2603 10.6083 10.6084 16.1430 16.1436 17.0612 17.0635 18.6980 18.6996 18.9258 18.9286 k = 0.4167-0.0210 0.3964 ( 1626 PWs) bands (ev): -9.0174 -9.0173 -5.9932 -5.9931 -4.2736 -4.2734 -1.8063 -1.8060 1.4464 1.4471 2.0600 2.0611 2.7545 2.7549 3.7827 3.7844 4.4319 4.4324 4.6581 4.6610 5.9486 5.9513 7.1846 7.1856 7.5452 7.5456 8.3495 8.3500 10.2071 10.2074 10.6442 10.6444 16.1042 16.1048 17.1169 17.1194 18.6729 18.6745 18.9524 18.9550 k = 0.4083-0.0206 0.3885 ( 1624 PWs) bands (ev): -9.0422 -9.0422 -5.9759 -5.9758 -4.2716 -4.2713 -1.7476 -1.7472 1.3924 1.3931 2.0526 2.0537 2.7548 2.7553 3.7895 3.7911 4.4473 4.4479 4.7011 4.7038 5.9703 5.9731 7.1905 7.1916 7.5060 7.5065 8.3214 8.3218 10.1533 10.1536 10.6825 10.6827 16.0610 16.0615 17.1721 17.1747 18.6391 18.6409 18.9803 18.9828 k = 0.4000-0.0202 0.3806 ( 1623 PWs) bands (ev): -9.0689 -9.0689 -5.9569 -5.9569 -4.2685 -4.2682 -1.6856 -1.6852 1.3388 1.3395 2.0434 2.0447 2.7520 2.7527 3.8007 3.8022 4.4635 4.4640 4.7431 4.7457 5.9930 5.9959 7.1802 7.1814 7.4819 7.4826 8.2923 8.2929 10.0999 10.1002 10.7228 10.7229 16.0137 16.0142 17.2243 17.2270 18.6002 18.6022 19.0018 19.0043 k = 0.3917-0.0198 0.3726 ( 1624 PWs) bands (ev): -9.0973 -9.0973 -5.9364 -5.9363 -4.2643 -4.2640 -1.6210 -1.6206 1.2860 1.2867 2.0328 2.0342 2.7464 2.7471 3.8160 3.8173 4.4803 4.4808 4.7838 4.7863 6.0155 6.0185 7.1516 7.1530 7.4759 7.4768 8.2627 8.2633 10.0483 10.0486 10.7647 10.7649 15.9626 15.9631 17.2709 17.2736 18.5581 18.5605 19.0091 19.0119 k = 0.3833-0.0194 0.3647 ( 1626 PWs) bands (ev): -9.1273 -9.1273 -5.9143 -5.9142 -4.2588 -4.2585 -1.5544 -1.5539 1.2345 1.2352 2.0211 2.0225 2.7382 2.7391 3.8345 3.8358 4.4975 4.4981 4.8232 4.8255 6.0367 6.0397 7.1091 7.1108 7.4845 7.4856 8.2326 8.2333 10.0002 10.0004 10.8080 10.8081 15.9080 15.9085 17.3090 17.3118 18.5145 18.5172 18.9983 19.0013 k = 0.3750-0.0189 0.3568 ( 1627 PWs) bands (ev): -9.1587 -9.1586 -5.8907 -5.8906 -4.2520 -4.2517 -1.4864 -1.4859 1.1846 1.1854 2.0084 2.0100 2.7278 2.7288 3.8557 3.8569 4.5150 4.5157 4.8611 4.8633 6.0548 6.0577 7.0602 7.0620 7.5019 7.5029 8.2024 8.2031 9.9570 9.9572 10.8524 10.8526 15.8501 15.8506 17.3363 17.3390 18.4703 18.4733 18.9718 18.9749 k = 0.3667-0.0185 0.3489 ( 1628 PWs) bands (ev): -9.1913 -9.1913 -5.8655 -5.8654 -4.2438 -4.2435 -1.4178 -1.4172 1.1369 1.1376 1.9951 1.9967 2.7157 2.7168 3.8788 3.8801 4.5326 4.5333 4.8977 4.8997 6.0677 6.0707 7.0107 7.0128 7.5234 7.5245 8.1722 8.1729 9.9203 9.9205 10.8977 10.8979 15.7893 15.7898 17.3503 17.3530 18.4260 18.4293 18.9360 18.9392 k = 0.3583-0.0181 0.3409 ( 1629 PWs) bands (ev): -9.2252 -9.2252 -5.8388 -5.8387 -4.2341 -4.2338 -1.3491 -1.3485 1.0916 1.0924 1.9813 1.9830 2.7022 2.7034 3.9032 3.9045 4.5502 4.5509 4.9329 4.9347 6.0735 6.0764 6.9650 6.9674 7.5462 7.5473 8.1424 8.1431 9.8916 9.8918 10.9437 10.9439 15.7258 15.7263 17.3497 17.3523 18.3815 18.3850 18.8963 18.8994 k = 0.3500-0.0177 0.3330 ( 1628 PWs) bands (ev): -9.2600 -9.2600 -5.8106 -5.8105 -4.2230 -4.2226 -1.2813 -1.2807 1.0494 1.0502 1.9673 1.9691 2.6877 2.6890 3.9282 3.9295 4.5673 4.5681 4.9667 4.9684 6.0705 6.0733 6.9257 6.9284 7.5688 7.5699 8.1136 8.1143 9.8722 9.8724 10.9902 10.9904 15.6598 15.6603 17.3339 17.3365 18.3363 18.3401 18.8555 18.8584 k = 0.3417-0.0172 0.3251 ( 1624 PWs) bands (ev): -9.2958 -9.2957 -5.7810 -5.7809 -4.2103 -4.2099 -1.2152 -1.2145 1.0107 1.0115 1.9532 1.9551 2.6725 2.6739 3.9533 3.9547 4.5839 4.5848 4.9991 5.0007 6.0579 6.0605 6.8939 6.8969 7.5897 7.5909 8.0870 8.0877 9.8632 9.8634 11.0370 11.0372 15.5916 15.5921 17.3036 17.3060 18.2898 18.2936 18.8146 18.8174 k = 0.3333-0.0168 0.3171 ( 1623 PWs) bands (ev): -9.3322 -9.3322 -5.7499 -5.7498 -4.1961 -4.1957 -1.1516 -1.1509 0.9760 0.9768 1.9392 1.9412 2.6570 2.6584 3.9779 3.9794 4.5995 4.6005 5.0300 5.0315 6.0361 6.0385 6.8692 6.8725 7.6076 7.6090 8.0646 8.0654 9.8653 9.8654 11.0840 11.0843 15.5215 15.5219 17.2598 17.2621 18.2412 18.2450 18.7736 18.7761 k = 0.3250-0.0164 0.3092 ( 1623 PWs) bands (ev): -9.3693 -9.3693 -5.7175 -5.7174 -4.1803 -4.1799 -1.0914 -1.0906 0.9457 0.9466 1.9254 1.9274 2.6416 2.6430 4.0016 4.0032 4.6139 4.6150 5.0592 5.0606 6.0069 6.0090 6.8497 6.8533 7.6205 7.6221 8.0495 8.0505 9.8787 9.8789 11.1311 11.1313 15.4495 15.4500 17.2043 17.2065 18.1901 18.1937 18.7314 18.7337 k = 0.3167-0.0160 0.3013 ( 1619 PWs) bands (ev): -9.4069 -9.4068 -5.6837 -5.6836 -4.1630 -4.1626 -1.0355 -1.0347 0.9204 0.9212 1.9117 1.9138 2.6266 2.6281 4.0240 4.0258 4.6265 4.6278 5.0865 5.0878 5.9731 5.9749 6.8328 6.8366 7.6256 7.6276 8.0458 8.0470 9.9036 9.9038 11.1781 11.1783 15.3760 15.3765 17.1390 17.1411 18.1363 18.1397 18.6873 18.6892 k = 0.3083-0.0156 0.2934 ( 1615 PWs) bands (ev): -9.4448 -9.4448 -5.6487 -5.6486 -4.1442 -4.1438 -0.9848 -0.9840 0.9003 0.9012 1.8980 1.9002 2.6126 2.6142 4.0447 4.0466 4.6369 4.6383 5.1115 5.1129 5.9379 5.9394 6.8157 6.8196 7.6207 7.6229 8.0575 8.0588 9.9395 9.9397 11.2249 11.2251 15.3012 15.3017 17.0657 17.0677 18.0800 18.0831 18.6399 18.6416 k = 0.3000-0.0151 0.2854 ( 1616 PWs) bands (ev): -9.4829 -9.4829 -5.6124 -5.6123 -4.1239 -4.1235 -0.9400 -0.9391 0.8858 0.8866 1.8840 1.8862 2.6002 2.6019 4.0634 4.0655 4.6444 4.6460 5.1340 5.1354 5.9045 5.9056 6.7961 6.8002 7.6051 7.6074 8.0865 8.0879 9.9858 9.9859 11.2714 11.2716 15.2253 15.2258 16.9859 16.9878 18.0213 18.0242 18.5887 18.5901 k = 0.2917-0.0147 0.2775 ( 1616 PWs) bands (ev): -9.5212 -9.5212 -5.5749 -5.5748 -4.1022 -4.1017 -0.9017 -0.9008 0.8770 0.8778 1.8692 1.8716 2.5902 2.5920 4.0799 4.0821 4.6482 4.6501 5.1539 5.1552 5.8756 5.8764 6.7725 6.7767 7.5803 7.5827 8.1324 8.1337 10.0415 10.0417 11.3175 11.3178 15.1485 15.1490 16.9010 16.9028 17.9607 17.9634 18.5332 18.5344 k = 0.2833-0.0143 0.2696 ( 1616 PWs) bands (ev): -9.5594 -9.5594 -5.5364 -5.5362 -4.0790 -4.0786 -0.8704 -0.8695 0.8737 0.8744 1.8532 1.8556 2.5836 2.5855 4.0940 4.0962 4.6477 4.6498 5.1712 5.1724 5.8536 5.8541 6.7441 6.7485 7.5491 7.5514 8.1930 8.1943 10.1059 10.1060 11.3633 11.3635 15.0709 15.0714 16.8122 16.8139 17.8985 17.9008 18.4731 18.4742 k = 0.2750-0.0139 0.2616 ( 1620 PWs) bands (ev): -9.5976 -9.5976 -5.4967 -5.4966 -4.0545 -4.0540 -0.8462 -0.8453 0.8756 0.8764 1.8350 1.8374 2.5813 2.5833 4.1054 4.1078 4.6419 4.6443 5.1864 5.1876 5.8395 5.8398 6.7109 6.7154 7.5140 7.5162 8.2659 8.2672 10.1779 10.1780 11.4085 11.4088 14.9929 14.9934 16.7203 16.7219 17.8348 17.8369 18.4086 18.4095 k = 0.2667-0.0135 0.2537 ( 1621 PWs) bands (ev): -9.6356 -9.6355 -5.4561 -5.4560 -4.0286 -4.0282 -0.8290 -0.8281 0.8823 0.8830 1.8139 1.8163 2.5844 2.5865 4.1142 4.1167 4.6305 4.6332 5.2006 5.2016 5.8339 5.8341 6.6734 6.6779 7.4770 7.4792 8.3492 8.3504 10.2565 10.2567 11.4533 11.4536 14.9145 14.9150 16.6261 16.6276 17.7700 17.7719 18.3397 18.3406 k = 0.2583-0.0130 0.2458 ( 1622 PWs) bands (ev): -9.6732 -9.6732 -5.4146 -5.4145 -4.0015 -4.0011 -0.8186 -0.8177 0.8930 0.8936 1.7889 1.7914 2.5940 2.5962 4.1202 4.1229 4.6132 4.6161 5.2148 5.2156 5.8362 5.8365 6.6326 6.6371 7.4398 7.4418 8.4411 8.4421 10.3409 10.3410 11.4976 11.4979 14.8361 14.8366 16.5302 16.5316 17.7042 17.7059 18.2669 18.2677 k = 0.2500-0.0126 0.2379 ( 1619 PWs) bands (ev): -9.7104 -9.7104 -5.3722 -5.3721 -3.9733 -3.9728 -0.8144 -0.8135 0.9069 0.9074 1.7595 1.7619 2.6109 2.6131 4.1236 4.1264 4.5902 4.5934 5.2300 5.2306 5.8452 5.8456 6.5897 6.5942 7.4030 7.4050 8.5401 8.5411 10.4301 10.4303 11.5415 11.5418 14.7577 14.7582 16.4331 16.4345 17.6376 17.6391 18.1902 18.1911 k = 0.2417-0.0122 0.2299 ( 1613 PWs) bands (ev): -9.7472 -9.7472 -5.3291 -5.3290 -3.9438 -3.9434 -0.8159 -0.8150 0.9229 0.9234 1.7252 1.7275 2.6355 2.6377 4.1243 4.1272 4.5622 4.5655 5.2471 5.2475 5.8593 5.8598 6.5464 6.5508 7.3674 7.3692 8.6453 8.6462 10.5233 10.5235 11.5848 11.5852 14.6797 14.6802 16.3352 16.3367 17.5704 17.5716 18.1100 18.1109 k = 0.2333-0.0118 0.2220 ( 1614 PWs) bands (ev): -9.7833 -9.7833 -5.2854 -5.2853 -3.9134 -3.9129 -0.8221 -0.8213 0.9403 0.9406 1.6858 1.6881 2.6679 2.6701 4.1224 4.1253 4.5301 4.5335 5.2665 5.2668 5.8765 5.8771 6.5042 6.5086 7.3333 7.3350 8.7555 8.7564 10.6197 10.6198 11.6279 11.6282 14.6021 14.6027 16.2369 16.2383 17.5024 17.5035 18.0266 18.0275 k = 0.2250-0.0114 0.2141 ( 1615 PWs) bands (ev): -9.8189 -9.8188 -5.2411 -5.2410 -3.8819 -3.8815 -0.8324 -0.8316 0.9578 0.9581 1.6418 1.6439 2.7076 2.7099 4.1179 4.1209 4.4951 4.4986 5.2882 5.2884 5.8947 5.8953 6.4655 6.4698 7.3008 7.3024 8.8701 8.8709 10.7185 10.7186 11.6707 11.6710 14.5253 14.5258 16.1384 16.1398 17.4338 17.4347 17.9401 17.9410 k = 0.2167-0.0109 0.2061 ( 1616 PWs) bands (ev): -9.8537 -9.8536 -5.1964 -5.1963 -3.8496 -3.8492 -0.8460 -0.8453 0.9744 0.9748 1.5938 1.5958 2.7540 2.7563 4.1108 4.1139 4.4584 4.4619 5.3121 5.3124 5.9115 5.9121 6.4324 6.4365 7.2700 7.2715 8.9883 8.9891 10.8188 10.8189 11.7134 11.7138 14.4493 14.4498 16.0400 16.0413 17.3645 17.3653 17.8507 17.8517 k = 0.2083-0.0105 0.1982 ( 1618 PWs) bands (ev): -9.8876 -9.8876 -5.1514 -5.1512 -3.8165 -3.8160 -0.8622 -0.8614 0.9889 0.9892 1.5432 1.5451 2.8058 2.8082 4.1011 4.1043 4.4215 4.4250 5.3379 5.3383 5.9246 5.9252 6.4075 6.4114 7.2409 7.2423 9.1095 9.1103 10.9199 10.9200 11.7564 11.7567 14.3744 14.3749 15.9417 15.9430 17.2946 17.2953 17.7587 17.7596 k = 0.2000-0.0101 0.1903 ( 1618 PWs) bands (ev): -9.9208 -9.9207 -5.1061 -5.1060 -3.7827 -3.7822 -0.8801 -0.8794 0.9992 0.9997 1.4921 1.4938 2.8617 2.8641 4.0886 4.0918 4.3859 4.3894 5.3653 5.3657 5.9318 5.9323 6.3931 6.3966 7.2135 7.2148 9.2333 9.2340 11.0209 11.0210 11.7999 11.8003 14.3007 14.3012 15.8437 15.8450 17.2241 17.2246 17.6641 17.6650 k = 0.1917-0.0097 0.1824 ( 1619 PWs) bands (ev): -9.9530 -9.9529 -5.0608 -5.0607 -3.7483 -3.7479 -0.8992 -0.8985 1.0029 1.0036 1.4435 1.4449 2.9198 2.9224 4.0730 4.0762 4.3532 4.3566 5.3939 5.3944 5.9317 5.9323 6.3903 6.3935 7.1878 7.1890 9.3591 9.3597 11.1207 11.1209 11.8445 11.8449 14.2285 14.2290 15.7461 15.7474 17.1529 17.1533 17.5672 17.5682 k = 0.1833-0.0093 0.1744 ( 1621 PWs) bands (ev): -9.9842 -9.9841 -5.0156 -5.0154 -3.7135 -3.7131 -0.9189 -0.9183 0.9964 0.9973 1.4015 1.4027 2.9783 2.9810 4.0542 4.0573 4.3252 4.3284 5.4234 5.4240 5.9245 5.9253 6.3991 6.4019 7.1637 7.1649 9.4864 9.4870 11.2183 11.2185 11.8907 11.8911 14.1578 14.1583 15.6490 15.6502 17.0809 17.0812 17.4684 17.4693 k = 0.1750-0.0088 0.1665 ( 1626 PWs) bands (ev): -10.0143 -10.0143 -4.9705 -4.9704 -3.6784 -3.6779 -0.9386 -0.9380 0.9755 0.9766 1.3707 1.3717 3.0347 3.0376 4.0324 4.0353 4.3035 4.3064 5.4532 5.4539 5.9119 5.9128 6.4180 6.4205 7.1412 7.1423 9.6148 9.6154 11.3125 11.3127 11.9394 11.9399 14.0889 14.0894 15.5524 15.5536 17.0079 17.0082 17.3680 17.3689 k = 0.1667-0.0084 0.1586 ( 1628 PWs) bands (ev): -10.0434 -10.0434 -4.9258 -4.9257 -3.6431 -3.6426 -0.9578 -0.9572 0.9381 0.9393 1.3541 1.3550 3.0864 3.0894 4.0085 4.0113 4.2892 4.2919 5.4831 5.4838 5.8958 5.8969 6.4448 6.4470 7.1203 7.1214 9.7439 9.7444 11.4018 11.4020 11.9915 11.9920 14.0220 14.0225 15.4563 15.4575 16.9340 16.9343 17.2667 17.2677 k = 0.1583-0.0080 0.1506 ( 1626 PWs) bands (ev): -10.0713 -10.0713 -4.8816 -4.8815 -3.6077 -3.6072 -0.9761 -0.9755 0.8850 0.8864 1.3515 1.3521 3.1304 3.1336 3.9843 3.9868 4.2832 4.2856 5.5126 5.5134 5.8784 5.8796 6.4775 6.4794 7.1009 7.1020 9.8732 9.8737 11.4848 11.4851 12.0480 12.0486 13.9572 13.9577 15.3608 15.3620 16.8590 16.8592 17.1656 17.1667 k = 0.1500-0.0076 0.1427 ( 1624 PWs) bands (ev): -10.0980 -10.0980 -4.8381 -4.8380 -3.5725 -3.5720 -0.9929 -0.9923 0.8198 0.8212 1.3600 1.3605 3.1635 3.1669 3.9618 3.9640 4.2858 4.2879 5.5411 5.5419 5.8613 5.8627 6.5141 6.5158 7.0831 7.0841 10.0023 10.0028 11.5603 11.5607 12.1097 12.1102 13.8947 13.8953 15.2659 15.2670 16.7826 16.7828 17.0656 17.0668 k = 0.1417-0.0072 0.1348 ( 1623 PWs) bands (ev): -10.1235 -10.1235 -4.7955 -4.7954 -3.5376 -3.5372 -1.0078 -1.0073 0.7459 0.7472 1.3766 1.3770 3.1831 3.1866 3.9430 3.9451 4.2971 4.2989 5.5681 5.5690 5.8461 5.8474 6.5533 6.5549 7.0669 7.0679 10.1307 10.1312 11.6275 11.6280 12.1768 12.1775 13.8347 13.8352 15.1717 15.1727 16.7047 16.7050 16.9681 16.9694 k = 0.1333-0.0067 0.1269 ( 1624 PWs) bands (ev): -10.1478 -10.1478 -4.7538 -4.7537 -3.5032 -3.5028 -1.0206 -1.0201 0.6661 0.6674 1.3992 1.3996 3.1875 3.1910 3.9294 3.9312 4.3171 4.3186 5.5928 5.5937 5.8337 5.8350 6.5940 6.5955 7.0523 7.0533 10.2580 10.2584 11.6862 11.6867 12.2493 12.2500 13.7773 13.7778 15.0782 15.0792 16.6254 16.6257 16.8742 16.8757 k = 0.1250-0.0063 0.1189 ( 1622 PWs) bands (ev): -10.1707 -10.1707 -4.7134 -4.7133 -3.4696 -3.4691 -1.0308 -1.0303 0.5825 0.5838 1.4262 1.4266 3.1764 3.1798 3.9208 3.9223 4.3455 4.3468 5.6143 5.6153 5.8253 5.8265 6.6351 6.6366 7.0395 7.0406 10.3835 10.3839 11.7368 11.7374 12.3261 12.3268 13.7227 13.7232 14.9856 14.9866 16.5448 16.5453 16.7850 16.7866 k = 0.1167-0.0059 0.1110 ( 1624 PWs) bands (ev): -10.1923 -10.1923 -4.6744 -4.6743 -3.4368 -3.4364 -1.0380 -1.0375 0.4965 0.4977 1.4569 1.4573 3.1512 3.1544 3.9164 3.9177 4.3816 4.3827 5.6316 5.6327 5.8218 5.8230 6.6759 6.6774 7.0286 7.0298 10.5067 10.5072 11.7802 11.7808 12.4060 12.4067 13.6709 13.6714 14.8942 14.8951 16.4637 16.4642 16.7011 16.7029 k = 0.1083-0.0055 0.1031 ( 1624 PWs) bands (ev): -10.2126 -10.2126 -4.6369 -4.6368 -3.4053 -3.4048 -1.0419 -1.0415 0.4091 0.4102 1.4906 1.4910 3.1140 3.1170 3.9149 3.9160 4.4240 4.4250 5.6440 5.6452 5.8238 5.8248 6.7155 6.7170 7.0201 7.0212 10.6271 10.6275 11.8174 11.8181 12.4873 12.4881 13.6222 13.6227 14.8042 14.8051 16.3831 16.3837 16.6228 16.6245 k = 0.1000-0.0050 0.0951 ( 1620 PWs) bands (ev): -10.2314 -10.2314 -4.6012 -4.6011 -3.3750 -3.3746 -1.0423 -1.0419 0.3212 0.3222 1.5269 1.5274 3.0676 3.0703 3.9150 3.9158 4.4710 4.4718 5.6516 5.6527 5.8311 5.8320 6.7527 6.7543 7.0143 7.0155 10.7439 10.7443 11.8495 11.8502 12.5687 12.5695 13.5766 13.5771 14.7163 14.7170 16.3043 16.3048 16.5498 16.5516 k = 0.0917-0.0046 0.0872 ( 1623 PWs) bands (ev): -10.2488 -10.2488 -4.5674 -4.5673 -3.3464 -3.3460 -1.0389 -1.0385 0.2334 0.2344 1.5656 1.5660 3.0142 3.0167 3.9157 3.9164 4.5208 4.5215 5.6550 5.6562 5.8426 5.8434 6.7864 6.7881 7.0120 7.0133 10.8565 10.8569 11.8772 11.8780 12.6485 12.6493 13.5343 13.5348 14.6308 14.6315 16.2284 16.2289 16.4820 16.4837 k = 0.0833-0.0042 0.0793 ( 1627 PWs) bands (ev): -10.2648 -10.2648 -4.5358 -4.5357 -3.3195 -3.3192 -1.0314 -1.0310 0.1464 0.1473 1.6063 1.6068 2.9559 2.9583 3.9166 3.9172 4.5716 4.5722 5.6556 5.6567 5.8568 5.8575 6.8153 6.8169 7.0142 7.0155 10.9638 10.9643 11.9013 11.9021 12.7256 12.7265 13.4954 13.4959 14.5485 14.5491 16.1565 16.1570 16.4192 16.4208 k = 0.0750-0.0038 0.0714 ( 1633 PWs) bands (ev): -10.2794 -10.2794 -4.5065 -4.5065 -3.2947 -3.2943 -1.0198 -1.0194 0.0608 0.0616 1.6488 1.6493 2.8946 2.8967 3.9174 3.9179 4.6218 4.6223 5.6544 5.6554 5.8724 5.8729 6.8380 6.8396 7.0216 7.0229 11.0652 11.0657 11.9224 11.9232 12.7987 12.7996 13.4601 13.4605 14.4701 14.4707 16.0896 16.0901 16.3613 16.3628 k = 0.0667-0.0034 0.0634 ( 1637 PWs) bands (ev): -10.2924 -10.2924 -4.4798 -4.4797 -3.2720 -3.2717 -1.0039 -1.0035 -0.0230 -0.0222 1.6928 1.6934 2.8315 2.8335 3.9181 3.9185 4.6699 4.6703 5.6523 5.6532 5.8881 5.8886 6.8541 6.8555 7.0342 7.0354 11.1597 11.1601 11.9410 11.9418 12.8667 12.8676 13.4284 13.4289 14.3966 14.3971 16.0283 16.0288 16.3084 16.3098 k = 0.0583-0.0029 0.0555 ( 1638 PWs) bands (ev): -10.3040 -10.3040 -4.4557 -4.4556 -3.2516 -3.2514 -0.9838 -0.9834 -0.1041 -0.1034 1.7379 1.7385 2.7681 2.7699 3.9186 3.9190 4.7148 4.7152 5.6498 5.6507 5.9033 5.9036 6.8643 6.8655 7.0510 7.0519 11.2461 11.2466 11.9574 11.9583 12.9285 12.9295 13.4007 13.4011 14.3289 14.3292 15.9732 15.9736 16.2607 16.2620 k = 0.0500-0.0025 0.0476 ( 1638 PWs) bands (ev): -10.3140 -10.3140 -4.4344 -4.4344 -3.2337 -3.2335 -0.9597 -0.9593 -0.1821 -0.1814 1.7836 1.7842 2.7055 2.7071 3.9190 3.9193 4.7556 4.7558 5.6473 5.6481 5.9172 5.9176 6.8701 6.8711 7.0697 7.0705 11.3236 11.3240 11.9719 11.9727 12.9832 12.9841 13.3770 13.3775 14.2678 14.2681 15.9247 15.9250 16.2185 16.2196 k = 0.0417-0.0021 0.0396 ( 1636 PWs) bands (ev): -10.3225 -10.3225 -4.4162 -4.4161 -3.2184 -3.2182 -0.9320 -0.9317 -0.2560 -0.2554 1.8289 1.8296 2.6451 2.6466 3.9192 3.9195 4.7913 4.7915 5.6450 5.6457 5.9296 5.9299 6.8730 6.8738 7.0885 7.0891 11.3910 11.3914 11.9846 11.9854 13.0298 13.0307 13.3576 13.3581 14.2144 14.2147 15.8830 15.8833 16.1821 16.1830 k = 0.0333-0.0017 0.0317 ( 1633 PWs) bands (ev): -10.3295 -10.3295 -4.4010 -4.4010 -3.2058 -3.2056 -0.9017 -0.9014 -0.3245 -0.3240 1.8727 1.8733 2.5887 2.5899 3.9194 3.9196 4.8214 4.8216 5.6431 5.6436 5.9401 5.9403 6.8743 6.8750 7.1056 7.1060 11.4474 11.4478 11.9955 11.9962 13.0676 13.0685 13.3427 13.3431 14.1695 14.1697 15.8484 15.8487 16.1517 16.1525 k = 0.0250-0.0013 0.0238 ( 1631 PWs) bands (ev): -10.3349 -10.3349 -4.3892 -4.3891 -3.1959 -3.1958 -0.8704 -0.8701 -0.3858 -0.3854 1.9128 1.9134 2.5383 2.5394 3.9195 3.9196 4.8453 4.8454 5.6415 5.6419 5.9485 5.9487 6.8748 6.8752 7.1200 7.1203 11.4921 11.4924 12.0046 12.0051 13.0963 13.0971 13.3322 13.3326 14.1338 14.1339 15.8212 15.8214 16.1278 16.1284 k = 0.0167-0.0008 0.0159 ( 1629 PWs) bands (ev): -10.3388 -10.3388 -4.3806 -4.3806 -3.1888 -3.1887 -0.8410 -0.8408 -0.4367 -0.4364 1.9465 1.9469 2.4974 2.4982 3.9196 3.9197 4.8627 4.8627 5.6403 5.6406 5.9546 5.9547 6.8748 6.8751 7.1308 7.1310 11.5244 11.5246 12.0114 12.0118 13.1159 13.1165 13.3258 13.3261 14.1078 14.1080 15.8016 15.8018 16.1105 16.1109 k = 0.0083-0.0004 0.0079 ( 1629 PWs) bands (ev): -10.3411 -10.3411 -4.3754 -4.3754 -3.1845 -3.1845 -0.8187 -0.8185 -0.4720 -0.4718 1.9695 1.9698 2.4701 2.4705 3.9196 3.9197 4.8732 4.8732 5.6396 5.6398 5.9583 5.9584 6.8747 6.8749 7.1374 7.1375 11.5439 11.5440 12.0157 12.0159 13.1273 13.1276 13.3225 13.3227 14.0921 14.0922 15.7898 15.7899 16.1001 16.1003 k = 0.0000 0.0000 0.0000 ( 1629 PWs) bands (ev): -10.3419 -10.3419 -4.3737 -4.3737 -3.1831 -3.1831 -0.8100 -0.8100 -0.4849 -0.4849 1.9779 1.9779 2.4605 2.4605 3.9196 3.9196 4.8767 4.8767 5.6395 5.6395 5.9596 5.9596 6.8748 6.8748 7.1397 7.1397 11.5505 11.5505 12.0173 12.0173 13.1310 13.1310 13.3216 13.3216 14.0869 14.0869 15.7859 15.7859 16.0967 16.0967 k = 0.0000 0.0000 0.0000 ( 1629 PWs) bands (ev): -10.3419 -10.3419 -4.3737 -4.3737 -3.1831 -3.1831 -0.8100 -0.8100 -0.4849 -0.4849 1.9779 1.9779 2.4605 2.4605 3.9196 3.9196 4.8767 4.8767 5.6395 5.6395 5.9596 5.9596 6.8748 6.8748 7.1397 7.1397 11.5505 11.5505 12.0173 12.0173 13.1310 13.1310 13.3216 13.3216 14.0869 14.0869 15.7859 15.7859 16.0967 16.0967 k = 0.0000 0.0083 0.0079 ( 1629 PWs) bands (ev): -10.3411 -10.3411 -4.3779 -4.3779 -3.1789 -3.1789 -0.8223 -0.8222 -0.4750 -0.4747 1.9799 1.9799 2.4639 2.4640 3.9174 3.9175 4.8764 4.8765 5.6391 5.6391 5.9578 5.9578 6.8730 6.8730 7.1396 7.1396 11.5436 11.5438 12.0135 12.0138 13.1290 13.1292 13.3229 13.3232 14.0922 14.0924 15.7899 15.7900 16.0994 16.0995 k = 0.0000 0.0167 0.0159 ( 1629 PWs) bands (ev): -10.3387 -10.3387 -4.3904 -4.3904 -3.1666 -3.1665 -0.8554 -0.8551 -0.4487 -0.4483 1.9857 1.9858 2.4741 2.4743 3.9107 3.9109 4.8755 4.8756 5.6380 5.6381 5.9525 5.9525 6.8677 6.8679 7.1393 7.1394 11.5232 11.5235 12.0027 12.0033 13.1227 13.1232 13.3272 13.3279 14.1083 14.1088 15.8018 15.8021 16.1075 16.1077 k = 0.0000 0.0250 0.0238 ( 1631 PWs) bands (ev): -10.3348 -10.3348 -4.4107 -4.4106 -3.1466 -3.1465 -0.9021 -0.9018 -0.4131 -0.4126 1.9956 1.9958 2.4910 2.4913 3.8996 3.9000 4.8739 4.8741 5.6364 5.6365 5.9437 5.9437 6.8593 6.8595 7.1388 7.1389 11.4895 11.4899 11.9851 11.9860 13.1116 13.1122 13.3355 13.3365 14.1350 14.1356 15.8215 15.8219 16.1211 16.1214 k = 0.0000 0.0334 0.0317 ( 1633 PWs) bands (ev): -10.3293 -10.3293 -4.4379 -4.4378 -3.1198 -3.1197 -0.9572 -0.9569 -0.3734 -0.3729 2.0096 2.0098 2.5144 2.5147 3.8841 3.8846 4.8717 4.8718 5.6342 5.6344 5.9315 5.9315 6.8478 6.8481 7.1381 7.1383 11.4429 11.4434 11.9612 11.9622 13.0951 13.0958 13.3485 13.3498 14.1718 14.1726 15.8485 15.8490 16.1402 16.1406 k = 0.0000 0.0417 0.0396 ( 1636 PWs) bands (ev): -10.3222 -10.3221 -4.4711 -4.4710 -3.0872 -3.0871 -1.0174 -1.0171 -0.3327 -0.3320 2.0277 2.0279 2.5437 2.5441 3.8641 3.8647 4.8687 4.8689 5.6316 5.6319 5.9160 5.9161 6.8339 6.8342 7.1374 7.1376 11.3838 11.3844 11.9311 11.9323 13.0729 13.0737 13.3669 13.3684 14.2183 14.2193 15.8822 15.8828 16.1647 16.1652 k = 0.0000 0.0501 0.0476 ( 1638 PWs) bands (ev): -10.3135 -10.3135 -4.5094 -4.5094 -3.0497 -3.0496 -1.0809 -1.0806 -0.2925 -0.2918 2.0501 2.0503 2.5787 2.5792 3.8397 3.8404 4.8648 4.8651 5.6287 5.6290 5.8974 5.8976 6.8178 6.8182 7.1366 7.1368 11.3132 11.3137 11.8953 11.8966 13.0454 13.0462 13.3906 13.3922 14.2740 14.2751 15.9219 15.9227 16.1946 16.1951 k = 0.0000 0.0584 0.0555 ( 1638 PWs) bands (ev): -10.3033 -10.3033 -4.5519 -4.5519 -3.0083 -3.0081 -1.1466 -1.1463 -0.2537 -0.2530 2.0767 2.0769 2.6189 2.6195 3.8109 3.8117 4.8601 4.8604 5.6256 5.6259 5.8761 5.8762 6.8003 6.8007 7.1357 7.1360 11.2318 11.2324 11.8539 11.8553 13.0131 13.0140 13.4194 13.4212 14.3383 14.3395 15.9671 15.9680 16.2298 16.2304 k = 0.0000 0.0668 0.0634 ( 1637 PWs) bands (ev): -10.2915 -10.2915 -4.5979 -4.5978 -2.9640 -2.9638 -1.2135 -1.2132 -0.2170 -0.2162 2.1074 2.1078 2.6638 2.6645 3.7776 3.7786 4.8544 4.8547 5.6224 5.6228 5.8523 5.8524 6.7817 6.7822 7.1350 7.1353 11.1408 11.1414 11.8069 11.8083 12.9769 12.9777 13.4530 13.4548 14.4106 14.4119 16.0172 16.0181 16.2702 16.2709 k = 0.0000 0.0751 0.0714 ( 1633 PWs) bands (ev): -10.2782 -10.2782 -4.6465 -4.6464 -2.9174 -2.9172 -1.2810 -1.2808 -0.1824 -0.1816 2.1423 2.1426 2.7129 2.7137 3.7401 3.7412 4.8476 4.8479 5.6189 5.6194 5.8265 5.8266 6.7628 6.7634 7.1345 7.1348 11.0413 11.0418 11.7543 11.7557 12.9375 12.9383 13.4909 13.4927 14.4903 14.4916 16.0715 16.0725 16.3157 16.3165 k = 0.0000 0.0834 0.0793 ( 1627 PWs) bands (ev): -10.2634 -10.2634 -4.6972 -4.6972 -2.8696 -2.8694 -1.3487 -1.3484 -0.1501 -0.1493 2.1810 2.1814 2.7657 2.7665 3.6983 3.6995 4.8398 4.8401 5.6151 5.6156 5.7994 5.7995 6.7441 6.7447 7.1341 7.1345 10.9342 10.9347 11.6962 11.6976 12.8957 12.8965 13.5328 13.5346 14.5768 14.5781 16.1296 16.1307 16.3661 16.3668 k = 0.0000 0.0918 0.0872 ( 1623 PWs) bands (ev): -10.2471 -10.2471 -4.7496 -4.7495 -2.8211 -2.8209 -1.4159 -1.4156 -0.1200 -0.1192 2.2234 2.2238 2.8215 2.8225 3.6525 3.6539 4.8309 4.8313 5.6102 5.6109 5.7720 5.7722 6.7261 6.7268 7.1341 7.1345 10.8208 10.8212 11.6326 11.6339 12.8521 12.8528 13.5784 13.5800 14.6693 14.6706 16.1912 16.1924 16.4210 16.4218 k = 0.0000 0.1001 0.0951 ( 1620 PWs) bands (ev): -10.2293 -10.2293 -4.8031 -4.8030 -2.7728 -2.7725 -1.4820 -1.4818 -0.0920 -0.0912 2.2691 2.2695 2.8797 2.8808 3.6030 3.6046 4.8211 4.8215 5.6032 5.6040 5.7458 5.7462 6.7095 6.7102 7.1345 7.1349 10.7018 10.7022 11.5634 11.5648 12.8072 12.8079 13.6273 13.6289 14.7671 14.7684 16.2560 16.2572 16.4800 16.4808 k = 0.0000 0.1085 0.1031 ( 1624 PWs) bands (ev): -10.2101 -10.2101 -4.8575 -4.8574 -2.7254 -2.7251 -1.5466 -1.5465 -0.0661 -0.0652 2.3176 2.3180 2.9394 2.9406 3.5505 3.5522 4.8104 4.8108 5.5921 5.5930 5.7231 5.7237 6.6948 6.6956 7.1354 7.1358 10.5781 10.5786 11.4889 11.4902 12.7616 12.7622 13.6794 13.6809 14.8696 14.8709 16.3237 16.3249 16.5428 16.5436 k = 0.0000 0.1168 0.1110 ( 1624 PWs) bands (ev): -10.1895 -10.1895 -4.9124 -4.9123 -2.6798 -2.6795 -1.6089 -1.6087 -0.0419 -0.0411 2.3686 2.3691 2.9993 3.0007 3.4959 3.4979 4.7991 4.7995 5.5749 5.5760 5.7061 5.7068 6.6827 6.6835 7.1369 7.1372 10.4507 10.4511 11.4093 11.4106 12.7155 12.7161 13.7346 13.7360 14.9760 14.9773 16.3942 16.3955 16.6089 16.6098 k = 0.0000 0.1252 0.1189 ( 1622 PWs) bands (ev): -10.1674 -10.1674 -4.9675 -4.9674 -2.6371 -2.6367 -1.6679 -1.6678 -0.0194 -0.0185 2.4215 2.4221 3.0571 3.0588 3.4414 3.4438 4.7875 4.7879 5.5510 5.5521 5.6957 5.6965 6.6737 6.6746 7.1390 7.1394 10.3201 10.3205 11.3249 11.3261 12.6693 12.6699 13.7927 13.7940 15.0858 15.0870 16.4675 16.4688 16.6778 16.6787 k = 0.0000 0.1335 0.1269 ( 1624 PWs) bands (ev): -10.1440 -10.1440 -5.0227 -5.0226 -2.5985 -2.5981 -1.7227 -1.7225 0.0018 0.0027 2.4759 2.4765 3.1077 3.1097 3.3921 3.3949 4.7759 4.7763 5.5214 5.5225 5.6907 5.6915 6.6686 6.6695 7.1418 7.1422 10.1870 10.1874 11.2358 11.2369 12.6231 12.6236 13.8536 13.8548 15.1980 15.1992 16.5433 16.5447 16.7490 16.7500 k = 0.0000 0.1418 0.1348 ( 1623 PWs) bands (ev): -10.1193 -10.1193 -5.0777 -5.0776 -2.5656 -2.5652 -1.7716 -1.7714 0.0218 0.0228 2.5311 2.5317 3.1380 3.1403 3.3610 3.3641 4.7648 4.7652 5.4881 5.4891 5.6890 5.6899 6.6680 6.6689 7.1455 7.1459 10.0520 10.0524 11.1425 11.1436 12.5770 12.5775 13.9171 13.9183 15.3122 15.3133 16.6216 16.6230 16.8222 16.8232 k = 0.0000 0.1502 0.1427 ( 1624 PWs) bands (ev): -10.0933 -10.0933 -5.1325 -5.1324 -2.5403 -2.5399 -1.8131 -1.8129 0.0409 0.0419 2.5863 2.5871 3.1298 3.1315 3.3672 3.3699 4.7547 4.7550 5.4525 5.4535 5.6890 5.6899 6.6726 6.6735 7.1499 7.1503 9.9157 9.9161 11.0454 11.0464 12.5311 12.5316 13.9834 13.9845 15.4275 15.4286 16.7021 16.7036 16.8969 16.8980 k = 0.0000 0.1585 0.1506 ( 1626 PWs) bands (ev): -10.0660 -10.0660 -5.1868 -5.1867 -2.5245 -2.5241 -1.8454 -1.8451 0.0593 0.0603 2.6408 2.6418 3.0873 3.0882 3.4061 3.4081 4.7462 4.7464 5.4157 5.4167 5.6894 5.6902 6.6830 6.6840 7.1552 7.1557 9.7786 9.7789 10.9447 10.9458 12.4855 12.4859 14.0522 14.0532 15.5433 15.5444 16.7847 16.7863 16.9727 16.9738 k = 0.0000 0.1669 0.1586 ( 1628 PWs) bands (ev): -10.0375 -10.0374 -5.2404 -5.2403 -2.5200 -2.5196 -1.8669 -1.8665 0.0771 0.0781 2.6931 2.6943 3.0293 3.0302 3.4587 3.4603 4.7399 4.7401 5.3784 5.3793 5.6891 5.6899 6.6999 6.7008 7.1615 7.1619 9.6410 9.6414 10.8410 10.8421 12.4400 12.4404 14.1234 14.1244 15.6591 15.6602 16.8690 16.8707 17.0494 17.0507 k = 0.0000 0.1752 0.1665 ( 1626 PWs) bands (ev): -10.0078 -10.0077 -5.2934 -5.2933 -2.5274 -2.5270 -1.8771 -1.8766 0.0946 0.0956 2.7401 2.7419 2.9683 2.9697 3.5151 3.5166 4.7366 4.7367 5.3412 5.3421 5.6875 5.6883 6.7236 6.7245 7.1686 7.1690 9.5036 9.5040 10.7347 10.7357 12.3946 12.3951 14.1971 14.1980 15.7742 15.7753 16.9546 16.9565 17.1268 17.1282 k = 0.0000 0.1836 0.1744 ( 1621 PWs) bands (ev): -9.9769 -9.9769 -5.3456 -5.3455 -2.5464 -2.5460 -1.8767 -1.8761 0.1120 0.1131 2.7712 2.7741 2.9182 2.9206 3.5711 3.5725 4.7371 4.7371 5.3045 5.3054 5.6842 5.6850 6.7545 6.7554 7.1766 7.1771 9.3668 9.3672 10.6262 10.6272 12.3494 12.3498 14.2731 14.2740 15.8880 15.8891 17.0409 17.0430 17.2049 17.2065 k = 0.0000 0.1919 0.1824 ( 1619 PWs) bands (ev): -9.9450 -9.9450 -5.3968 -5.3967 -2.5753 -2.5748 -1.8675 -1.8669 0.1294 0.1305 2.7594 2.7623 2.9090 2.9115 3.6242 3.6257 4.7418 4.7420 5.2690 5.2698 5.6790 5.6798 6.7928 6.7936 7.1855 7.1860 9.2309 9.2314 10.5158 10.5167 12.3043 12.3047 14.3514 14.3522 15.9998 16.0009 17.1273 17.1296 17.2838 17.2855 k = 0.0000 0.2003 0.1903 ( 1618 PWs) bands (ev): -9.9121 -9.9121 -5.4471 -5.4470 -2.6119 -2.6115 -1.8520 -1.8514 0.1471 0.1483 2.7080 2.7101 2.9382 2.9398 3.6731 3.6745 4.7514 4.7517 5.2350 5.2358 5.6718 5.6727 6.8382 6.8389 7.1951 7.1957 9.0966 9.0971 10.4039 10.4048 12.2592 12.2596 14.4317 14.4324 16.1092 16.1104 17.2129 17.2155 17.3636 17.3656 k = 0.0000 0.2086 0.1982 ( 1618 PWs) bands (ev): -9.8783 -9.8782 -5.4963 -5.4962 -2.6543 -2.6539 -1.8326 -1.8320 0.1653 0.1665 2.6446 2.6463 2.9773 2.9784 3.7164 3.7179 4.7658 4.7663 5.2036 5.2043 5.6630 5.6638 6.8904 6.8911 7.2055 7.2061 8.9643 8.9648 10.2908 10.2917 12.2141 12.2144 14.5141 14.5148 16.2155 16.2167 17.2968 17.2995 17.4448 17.4469 k = 0.0000 0.2169 0.2061 ( 1616 PWs) bands (ev): -9.8435 -9.8435 -5.5443 -5.5442 -2.7005 -2.7001 -1.8114 -1.8107 0.1841 0.1854 2.5793 2.5808 3.0168 3.0178 3.7533 3.7549 4.7845 4.7852 5.1757 5.1763 5.6529 5.6538 6.9489 6.9495 7.2167 7.2173 8.8347 8.8352 10.1771 10.1780 12.1689 12.1693 14.5984 14.5991 16.3183 16.3195 17.3780 17.3809 17.5275 17.5298 k = 0.0000 0.2253 0.2141 ( 1615 PWs) bands (ev): -9.8079 -9.8079 -5.5911 -5.5910 -2.7494 -2.7490 -1.7900 -1.7892 0.2039 0.2052 2.5151 2.5165 3.0541 3.0551 3.7835 3.7852 4.8056 4.8064 5.1533 5.1538 5.6421 5.6431 7.0127 7.0133 7.2286 7.2293 8.7084 8.7090 10.0630 10.0638 12.1237 12.1240 14.6846 14.6852 16.4168 16.4181 17.4560 17.4589 17.6118 17.6141 k = 0.0000 0.2336 0.2220 ( 1614 PWs) bands (ev): -9.7715 -9.7715 -5.6366 -5.6365 -2.7998 -2.7994 -1.7698 -1.7690 0.2248 0.2262 2.4534 2.4548 3.0882 3.0892 3.8070 3.8088 4.8256 4.8267 5.1390 5.1395 5.6318 5.6328 7.0800 7.0805 7.2419 7.2426 8.5865 8.5872 9.9489 9.9497 12.0784 12.0787 14.7724 14.7731 16.5105 16.5119 17.5304 17.5331 17.6970 17.6992 k = 0.0000 0.2420 0.2299 ( 1613 PWs) bands (ev): -9.7345 -9.7345 -5.6808 -5.6807 -2.8510 -2.8506 -1.7519 -1.7511 0.2472 0.2486 2.3952 2.3966 3.1184 3.1195 3.8243 3.8262 4.8401 4.8414 5.1357 5.1364 5.6232 5.6243 7.1467 7.1471 7.2592 7.2600 8.4702 8.4710 9.8351 9.8360 12.0330 12.0333 14.8619 14.8625 16.5988 16.6002 17.6013 17.6038 17.7821 17.7843 k = 0.0000 0.2503 0.2379 ( 1619 PWs) bands (ev): -9.6968 -9.6968 -5.7235 -5.7234 -2.9025 -2.9021 -1.7371 -1.7363 0.2712 0.2727 2.3411 2.3425 3.1442 3.1455 3.8361 3.8382 4.8450 4.8464 5.1451 5.1460 5.6181 5.6194 7.2002 7.2007 7.2910 7.2917 8.3613 8.3621 9.7222 9.7230 11.9875 11.9878 14.9527 14.9533 16.6809 16.6823 17.6689 17.6712 17.8661 17.8681 k = 0.0000 0.2587 0.2458 ( 1622 PWs) bands (ev): -9.6587 -9.6587 -5.7649 -5.7648 -2.9538 -2.9535 -1.7261 -1.7254 0.2971 0.2986 2.2916 2.2930 3.1655 3.1668 3.8435 3.8458 4.8395 4.8411 5.1647 5.1658 5.6194 5.6207 7.2260 7.2268 7.3488 7.3494 8.2622 8.2631 9.6104 9.6112 11.9420 11.9422 15.0449 15.0455 16.7562 16.7577 17.7336 17.7356 17.9478 17.9496 k = 0.0000 0.2670 0.2537 ( 1621 PWs) bands (ev): -9.6201 -9.6201 -5.8047 -5.8046 -3.0047 -3.0044 -1.7195 -1.7188 0.3252 0.3268 2.2470 2.2484 3.1818 3.1832 3.8475 3.8499 4.8257 4.8274 5.1884 5.1895 5.6303 5.6317 7.2327 7.2336 7.4202 7.4206 8.1764 8.1775 9.5004 9.5011 11.8963 11.8966 15.1382 15.1388 16.8241 16.8257 17.7957 17.7974 18.0263 18.0280 k = 0.0000 0.2754 0.2616 ( 1620 PWs) bands (ev): -9.5813 -9.5812 -5.8429 -5.8429 -3.0550 -3.0547 -1.7177 -1.7169 0.3558 0.3573 2.2076 2.2091 3.1929 3.1945 3.8491 3.8516 4.8065 4.8082 5.2089 5.2100 5.6541 5.6554 7.2278 7.2289 7.4918 7.4921 8.1094 8.1106 9.3926 9.3934 11.8507 11.8509 15.2326 15.2332 16.8839 16.8855 17.8554 17.8568 18.1015 18.1031 k = 0.0000 0.2837 0.2696 ( 1616 PWs) bands (ev): -9.5422 -9.5421 -5.8796 -5.8795 -3.1044 -3.1041 -1.7207 -1.7200 0.3889 0.3905 2.1737 2.1751 3.1988 3.2005 3.8492 3.8519 4.7841 4.7858 5.2215 5.2224 5.6924 5.6937 7.2118 7.2131 7.5556 7.5558 8.0679 8.0691 9.2878 9.2886 11.8051 11.8053 15.3277 15.3283 16.9349 16.9365 17.9129 17.9141 18.1733 18.1749 k = 0.0000 0.2920 0.2775 ( 1616 PWs) bands (ev): -9.5030 -9.5029 -5.9147 -5.9146 -3.1528 -3.1525 -1.7289 -1.7281 0.4247 0.4263 2.1451 2.1466 3.1992 3.2011 3.8486 3.8513 4.7598 4.7616 5.2246 5.2252 5.7445 5.7457 7.1838 7.1851 7.6053 7.6055 8.0586 8.0597 9.1870 9.1877 11.7595 11.7597 15.4235 15.4241 16.9766 16.9782 17.9684 17.9693 18.2423 18.2438 k = 0.0000 0.3004 0.2854 ( 1616 PWs) bands (ev): -9.4638 -9.4637 -5.9481 -5.9480 -3.2001 -3.1998 -1.7420 -1.7413 0.4634 0.4650 2.1220 2.1234 3.1944 3.1963 3.8478 3.8506 4.7346 4.7364 5.2191 5.2195 5.8074 5.8086 7.1436 7.1449 7.6387 7.6391 8.0826 8.0834 9.0915 9.0921 11.7141 11.7143 15.5198 15.5204 17.0086 17.0102 18.0216 18.0223 18.3090 18.3104 k = 0.0000 0.3087 0.2934 ( 1615 PWs) bands (ev): -9.4247 -9.4246 -5.9798 -5.9797 -3.2462 -3.2459 -1.7600 -1.7593 0.5050 0.5066 2.1042 2.1057 3.1843 3.1862 3.8474 3.8502 4.7087 4.7106 5.2069 5.2072 5.8774 5.8787 7.0927 7.0941 7.6606 7.6611 8.1319 8.1324 9.0034 9.0039 11.6688 11.6691 15.6162 15.6169 17.0306 17.0322 18.0726 18.0731 18.3738 18.3752 k = 0.0000 0.3171 0.3013 ( 1619 PWs) bands (ev): -9.3858 -9.3858 -6.0099 -6.0098 -3.2910 -3.2907 -1.7825 -1.7818 0.5494 0.5510 2.0916 2.0930 3.1691 3.1711 3.8475 3.8503 4.6826 4.6844 5.1900 5.1903 5.9512 5.9526 7.0345 7.0358 7.6776 7.6783 8.1936 8.1939 8.9262 8.9266 11.6239 11.6241 15.7126 15.7133 17.0425 17.0442 18.1211 18.1214 18.4372 18.4386 k = 0.0000 0.3254 0.3092 ( 1623 PWs) bands (ev): -9.3474 -9.3474 -6.0382 -6.0381 -3.3344 -3.3342 -1.8093 -1.8086 0.5967 0.5983 2.0838 2.0852 3.1492 3.1513 3.8483 3.8511 4.6563 4.6581 5.1699 5.1703 6.0257 6.0272 6.9725 6.9738 7.6943 7.6951 8.2541 8.2546 8.8660 8.8662 11.5793 11.5795 15.8086 15.8093 17.0447 17.0464 18.1667 18.1670 18.4995 18.5008 k = 0.0000 0.3338 0.3171 ( 1623 PWs) bands (ev): -9.3094 -9.3094 -6.0647 -6.0646 -3.3764 -3.3762 -1.8397 -1.8391 0.6467 0.6483 2.0807 2.0821 3.1250 3.1270 3.8498 3.8526 4.6297 4.6316 5.1477 5.1482 6.0977 6.0994 6.9106 6.9120 7.7124 7.7133 8.2996 8.3006 8.8322 8.8325 11.5352 11.5354 15.9040 15.9047 17.0376 17.0394 18.2091 18.2094 18.5610 18.5623 k = 0.0000 0.3421 0.3251 ( 1624 PWs) bands (ev): -9.2721 -9.2721 -6.0896 -6.0895 -3.4170 -3.4167 -1.8733 -1.8727 0.6993 0.7008 2.0819 2.0832 3.0968 3.0988 3.8520 3.8548 4.6029 4.6049 5.1240 5.1247 6.1641 6.1659 6.8527 6.8541 7.7322 7.7331 8.3179 8.3194 8.8347 8.8354 11.4917 11.4918 15.9982 15.9989 17.0221 17.0239 18.2477 18.2482 18.6218 18.6232 k = 0.0000 0.3504 0.3330 ( 1628 PWs) bands (ev): -9.2356 -9.2356 -6.1126 -6.1126 -3.4560 -3.4558 -1.9095 -1.9090 0.7542 0.7557 2.0869 2.0882 3.0649 3.0669 3.8549 3.8576 4.5758 4.5778 5.0996 5.1004 6.2209 6.2229 6.8026 6.8042 7.7535 7.7545 8.3071 8.3089 8.8746 8.8755 11.4489 11.4490 16.0904 16.0911 16.9994 17.0013 18.2823 18.2829 18.6820 18.6834 k = 0.0000 0.3588 0.3409 ( 1629 PWs) bands (ev): -9.2000 -9.2000 -6.1340 -6.1339 -3.4935 -3.4932 -1.9478 -1.9472 0.8113 0.8128 2.0955 2.0968 3.0298 3.0319 3.8582 3.8609 4.5482 4.5503 5.0749 5.0757 6.2636 6.2658 6.7648 6.7667 7.7758 7.7769 8.2771 8.2790 8.9418 8.9427 11.4069 11.4071 16.1798 16.1806 16.9713 16.9732 18.3122 18.3130 18.7415 18.7429 k = 0.0000 0.3671 0.3489 ( 1628 PWs) bands (ev): -9.1655 -9.1655 -6.1537 -6.1536 -3.5293 -3.5291 -1.9875 -1.9870 0.8704 0.8718 2.1072 2.1084 2.9919 2.9939 3.8619 3.8646 4.5201 4.5222 5.0502 5.0511 6.2880 6.2903 6.7429 6.7450 7.7986 7.7998 8.2393 8.2414 9.0245 9.0253 11.3659 11.3661 16.2647 16.2656 16.9401 16.9421 18.3373 18.3382 18.8001 18.8015 k = 0.0000 0.3755 0.3568 ( 1627 PWs) bands (ev): -9.1322 -9.1321 -6.1716 -6.1716 -3.5634 -3.5632 -2.0280 -2.0275 0.9312 0.9326 2.1215 2.1226 2.9516 2.9536 3.8660 3.8686 4.4914 4.4935 5.0259 5.0268 6.2930 6.2953 6.7374 6.7397 7.8214 7.8227 8.2018 8.2039 9.1150 9.1157 11.3261 11.3263 16.3424 16.3434 16.9096 16.9117 18.3572 18.3581 18.8576 18.8590 k = 0.0000 0.3838 0.3647 ( 1626 PWs) bands (ev): -9.1002 -9.1002 -6.1880 -6.1879 -3.5958 -3.5956 -2.0687 -2.0683 0.9935 0.9948 2.1379 2.1390 2.9091 2.9111 3.8702 3.8727 4.4620 4.4641 5.0022 5.0032 6.2819 6.2841 6.7441 6.7464 7.8437 7.8452 8.1695 8.1717 9.2086 9.2093 11.2876 11.2877 16.4080 16.4091 16.8854 16.8877 18.3716 18.3725 18.9135 18.9150 k = 0.0000 0.3922 0.3726 ( 1624 PWs) bands (ev): -9.0697 -9.0697 -6.2027 -6.2026 -3.6265 -3.6263 -2.1092 -2.1088 1.0569 1.0582 2.1559 2.1569 2.8649 2.8669 3.8746 3.8771 4.4320 4.4341 4.9794 4.9804 6.2608 6.2628 6.7561 6.7584 7.8650 7.8666 8.1453 8.1475 9.3025 9.3031 11.2505 11.2507 16.4542 16.4553 16.8762 16.8786 18.3804 18.3814 18.9673 18.9687 k = 0.0000 0.4005 0.3806 ( 1623 PWs) bands (ev): -9.0409 -9.0408 -6.2159 -6.2158 -3.6552 -3.6551 -2.1488 -2.1484 1.1213 1.1226 2.1749 2.1758 2.8194 2.8214 3.8790 3.8815 4.4014 4.4036 4.9576 4.9587 6.2351 6.2369 6.7675 6.7697 7.8850 7.8867 8.1309 8.1330 9.3948 9.3954 11.2151 11.2153 16.4734 16.4745 16.8904 16.8927 18.3836 18.3847 19.0182 19.0196 k = 0.0000 0.4089 0.3885 ( 1624 PWs) bands (ev): -9.0138 -9.0138 -6.2276 -6.2275 -3.6821 -3.6820 -2.1871 -2.1868 1.1863 1.1875 2.1942 2.1951 2.7730 2.7750 3.8835 3.8859 4.3704 4.3726 4.9372 4.9382 6.2086 6.2102 6.7746 6.7767 7.9036 7.9053 8.1264 8.1284 9.4841 9.4847 11.1815 11.1817 16.4657 16.4664 16.9290 16.9310 18.3813 18.3824 19.0652 19.0666 k = 0.0000 0.4172 0.3964 ( 1626 PWs) bands (ev): -8.9886 -8.9886 -6.2378 -6.2378 -3.7070 -3.7069 -2.2236 -2.2233 1.2516 1.2528 2.2130 2.2138 2.7263 2.7284 3.8879 3.8903 4.3394 4.3416 4.9181 4.9191 6.1835 6.1849 6.7756 6.7777 7.9210 7.9227 8.1308 8.1326 9.5694 9.5698 11.1500 11.1501 16.4386 16.4391 16.9849 16.9866 18.3737 18.3748 19.1071 19.1085 k = 0.0000 0.4255 0.4044 ( 1625 PWs) bands (ev): -8.9654 -8.9654 -6.2468 -6.2467 -3.7299 -3.7297 -2.2579 -2.2577 1.3169 1.3180 2.2305 2.2312 2.6801 2.6822 3.8923 3.8946 4.3086 4.3108 4.9007 4.9016 6.1610 6.1623 6.7705 6.7724 7.9377 7.9393 8.1424 8.1440 9.6495 9.6500 11.1206 11.1208 16.4013 16.4016 17.0500 17.0515 18.3612 18.3623 19.1426 19.1439 k = 0.0000 0.4339 0.4123 ( 1623 PWs) bands (ev): -8.9444 -8.9443 -6.2545 -6.2544 -3.7506 -3.7505 -2.2896 -2.2894 1.3817 1.3828 2.2452 2.2459 2.6354 2.6376 3.8966 3.8988 4.2786 4.2807 4.8849 4.8858 6.1417 6.1429 6.7600 6.7617 7.9539 7.9553 8.1589 8.1603 9.7238 9.7242 11.0937 11.0938 16.3596 16.3598 17.1187 17.1201 18.3443 18.3454 19.1699 19.1711 k = 0.0000 0.4422 0.4202 ( 1621 PWs) bands (ev): -8.9255 -8.9255 -6.2610 -6.2610 -3.7691 -3.7690 -2.3184 -2.3182 1.4454 1.4465 2.2557 2.2564 2.5938 2.5960 3.9007 3.9028 4.2498 4.2518 4.8709 4.8716 6.1258 6.1269 6.7455 6.7471 7.9694 7.9706 8.1785 8.1796 9.7913 9.7917 11.0693 11.0694 16.3175 16.3176 17.1875 17.1888 18.3237 18.3247 19.1879 19.1890 k = 0.0000 0.4506 0.4281 ( 1619 PWs) bands (ev): -8.9090 -8.9090 -6.2664 -6.2664 -3.7854 -3.7853 -2.3439 -2.3438 1.5075 1.5085 2.2600 2.2608 2.5574 2.5595 3.9047 3.9067 4.2229 4.2248 4.8586 4.8593 6.1133 6.1142 6.7286 6.7300 7.9839 7.9849 8.1990 8.2000 9.8515 9.8517 11.0478 11.0478 16.2775 16.2776 17.2541 17.2552 18.3002 18.3012 19.1963 19.1972 k = 0.0000 0.4589 0.4361 ( 1620 PWs) bands (ev): -8.8949 -8.8949 -6.2709 -6.2708 -3.7993 -3.7992 -2.3660 -2.3658 1.5670 1.5679 2.2563 2.2571 2.5282 2.5303 3.9084 3.9102 4.1985 4.2002 4.8482 4.8488 6.1038 6.1046 6.7111 6.7123 7.9970 7.9979 8.2191 8.2198 9.9036 9.9038 11.0291 11.0292 16.2412 16.2413 17.3162 17.3172 18.2750 18.2759 19.1964 19.1971 k = 0.0000 0.4673 0.4440 ( 1619 PWs) bands (ev): -8.8832 -8.8832 -6.2744 -6.2744 -3.8107 -3.8107 -2.3843 -2.3842 1.6225 1.6233 2.2440 2.2447 2.5079 2.5096 3.9118 3.9134 4.1773 4.1788 4.8397 4.8402 6.0970 6.0977 6.6944 6.6953 8.0083 8.0090 8.2373 8.2379 9.9470 9.9472 11.0136 11.0137 16.2100 16.2101 17.3722 17.3730 18.2497 18.2505 19.1909 19.1914 k = 0.0000 0.4756 0.4519 ( 1623 PWs) bands (ev): -8.8741 -8.8741 -6.2770 -6.2770 -3.8197 -3.8197 -2.3988 -2.3987 1.6720 1.6726 2.2252 2.2258 2.4957 2.4971 3.9148 3.9161 4.1599 4.1612 4.8331 4.8335 6.0924 6.0929 6.6798 6.6806 8.0174 8.0179 8.2526 8.2530 9.9814 9.9815 11.0014 11.0015 16.1848 16.1849 17.4197 17.4204 18.2262 18.2268 19.1829 19.1833 k = 0.0000 0.4839 0.4599 ( 1619 PWs) bands (ev): -8.8676 -8.8676 -6.2789 -6.2789 -3.8262 -3.8262 -2.4092 -2.4091 1.7124 1.7129 2.2047 2.2050 2.4896 2.4905 3.9172 3.9182 4.1471 4.1480 4.8284 4.8286 6.0896 6.0899 6.6687 6.6692 8.0242 8.0245 8.2642 8.2645 10.0062 10.0063 10.9926 10.9926 16.1664 16.1664 17.4564 17.4569 18.2068 18.2073 19.1753 19.1755 k = 0.0000 0.4923 0.4678 ( 1620 PWs) bands (ev): -8.8636 -8.8636 -6.2800 -6.2800 -3.8301 -3.8301 -2.4154 -2.4154 1.7396 1.7399 2.1885 2.1887 2.4871 2.4876 3.9189 3.9194 4.1392 4.1397 4.8256 4.8257 6.0881 6.0883 6.6616 6.6619 8.0283 8.0284 8.2714 8.2715 10.0212 10.0213 10.9872 10.9873 16.1551 16.1551 17.4798 17.4800 18.1939 18.1941 19.1699 19.1700 k = 0.0000 0.5006 0.4757 ( 1618 PWs) bands (ev): -8.8623 -8.8623 -6.2803 -6.2803 -3.8314 -3.8314 -2.4175 -2.4175 1.7494 1.7494 2.1824 2.1824 2.4867 2.4867 3.9196 3.9196 4.1367 4.1367 4.8247 4.8247 6.0877 6.0877 6.6593 6.6593 8.0297 8.0297 8.2739 8.2739 10.0263 10.0263 10.9855 10.9855 16.1513 16.1513 17.4879 17.4879 18.1894 18.1894 19.1681 19.1681 k = 0.5000 0.4754 0.4516 ( 1618 PWs) bands (ev): -8.4814 -8.4814 -5.5589 -5.5589 -3.0316 -3.0316 -2.2292 -2.2292 -1.0148 -1.0148 -0.9151 -0.9151 0.4081 0.4081 1.8523 1.8523 6.6742 6.6742 7.3898 7.3898 7.7326 7.7326 8.5382 8.5382 8.7776 8.7776 10.2034 10.2034 11.0553 11.0553 12.6391 12.6391 14.3485 14.3485 16.6109 16.6109 17.6622 17.6622 18.5766 18.5766 k = 0.4930 0.4687 0.4452 ( 1618 PWs) bands (ev): -8.4824 -8.4824 -5.5588 -5.5588 -3.0348 -3.0347 -2.2291 -2.2291 -1.0134 -1.0131 -0.9107 -0.9103 0.4102 0.4102 1.8554 1.8554 6.6734 6.6734 7.3864 7.3865 7.7309 7.7309 8.5360 8.5361 8.7741 8.7742 10.2001 10.2002 11.0542 11.0543 12.6380 12.6381 14.3518 14.3518 16.6130 16.6133 17.6646 17.6648 18.5768 18.5768 k = 0.4859 0.4620 0.4389 ( 1620 PWs) bands (ev): -8.4854 -8.4854 -5.5584 -5.5584 -3.0442 -3.0442 -2.2289 -2.2289 -1.0089 -1.0084 -0.8971 -0.8965 0.4166 0.4167 1.8646 1.8646 6.6711 6.6711 7.3760 7.3761 7.7257 7.7258 8.5294 8.5295 8.7637 8.7639 10.1902 10.1903 11.0509 11.0511 12.6347 12.6348 14.3615 14.3616 16.6193 16.6198 17.6718 17.6722 18.5773 18.5774 k = 0.4789 0.4553 0.4325 ( 1620 PWs) bands (ev): -8.4904 -8.4904 -5.5578 -5.5577 -3.0596 -3.0595 -2.2287 -2.2286 -1.0012 -1.0005 -0.8748 -0.8739 0.4272 0.4273 1.8799 1.8800 6.6672 6.6673 7.3585 7.3587 7.7175 7.7176 8.5184 8.5185 8.7469 8.7472 10.1738 10.1740 11.0456 11.0458 12.6294 12.6295 14.3775 14.3776 16.6298 16.6306 17.6837 17.6844 18.5782 18.5783 k = 0.4718 0.4486 0.4261 ( 1622 PWs) bands (ev): -8.4974 -8.4974 -5.5569 -5.5569 -3.0802 -3.0801 -2.2284 -2.2283 -0.9903 -0.9895 -0.8442 -0.8432 0.4421 0.4422 1.9014 1.9015 6.6617 6.6618 7.3337 7.3340 7.7066 7.7067 8.5028 8.5030 8.7238 8.7242 10.1508 10.1510 11.0385 11.0388 12.6219 12.6221 14.3995 14.3996 16.6445 16.6455 17.7003 17.7012 18.5793 18.5794 k = 0.4648 0.4419 0.4198 ( 1622 PWs) bands (ev): -8.5064 -8.5064 -5.5557 -5.5557 -3.1055 -3.1054 -2.2282 -2.2281 -0.9762 -0.9754 -0.8060 -0.8049 0.4611 0.4612 1.9291 1.9292 6.6545 6.6546 7.3015 7.3019 7.6934 7.6935 8.4825 8.4829 8.6949 8.6954 10.1213 10.1215 11.0298 11.0302 12.6126 12.6128 14.4270 14.4272 16.6631 16.6643 17.7212 17.7224 18.5803 18.5805 k = 0.4577 0.4352 0.4134 ( 1622 PWs) bands (ev): -8.5173 -8.5173 -5.5542 -5.5542 -3.1347 -3.1346 -2.2282 -2.2281 -0.9589 -0.9582 -0.7608 -0.7596 0.4842 0.4844 1.9629 1.9631 6.6455 6.6456 7.2617 7.2622 7.6783 7.6785 8.4573 8.4578 8.6609 8.6616 10.0853 10.0856 11.0199 11.0203 12.6014 12.6016 14.4595 14.4597 16.6854 16.6869 17.7462 17.7476 18.5812 18.5813 k = 0.4507 0.4285 0.4071 ( 1612 PWs) bands (ev): -8.5302 -8.5302 -5.5525 -5.5524 -3.1670 -3.1669 -2.2283 -2.2282 -0.9386 -0.9379 -0.7094 -0.7082 0.5113 0.5115 2.0029 2.0031 6.6347 6.6348 7.2146 7.2151 7.6616 7.6618 8.4268 8.4275 8.6227 8.6236 10.0429 10.0432 11.0090 11.0095 12.5886 12.5888 14.4964 14.4966 16.7113 16.7130 17.7749 17.7765 18.5817 18.5818 k = 0.4437 0.4218 0.4007 ( 1608 PWs) bands (ev): -8.5450 -8.5450 -5.5503 -5.5503 -3.2017 -3.2015 -2.2286 -2.2286 -0.9153 -0.9146 -0.6525 -0.6513 0.5424 0.5426 2.0491 2.0493 6.6217 6.6219 7.1604 7.1610 7.6434 7.6437 8.3906 8.3916 8.5812 8.5823 9.9942 9.9946 10.9976 10.9981 12.5743 12.5746 14.5370 14.5372 16.7404 16.7423 17.8068 17.8085 18.5814 18.5816 k = 0.4366 0.4151 0.3943 ( 1608 PWs) bands (ev): -8.5617 -8.5617 -5.5479 -5.5479 -3.2381 -3.2379 -2.2291 -2.2291 -0.8891 -0.8884 -0.5908 -0.5896 0.5772 0.5775 2.1014 2.1016 6.6064 6.6066 7.0996 7.1003 7.6236 7.6240 8.3483 8.3495 8.5375 8.5388 9.9395 9.9399 10.9858 10.9864 12.5587 12.5590 14.5805 14.5808 16.7724 16.7745 17.8414 17.8433 18.5801 18.5803 k = 0.4296 0.4084 0.3880 ( 1610 PWs) bands (ev): -8.5802 -8.5802 -5.5450 -5.5450 -3.2756 -3.2753 -2.2297 -2.2297 -0.8601 -0.8594 -0.5250 -0.5237 0.6158 0.6161 2.1598 2.1601 6.5881 6.5883 7.0333 7.0340 7.6022 7.6026 8.2997 8.3011 8.4924 8.4939 9.8790 9.8793 10.9741 10.9747 12.5420 12.5423 14.6262 14.6265 16.8071 16.8093 17.8781 17.8802 18.5774 18.5776 k = 0.4225 0.4017 0.3816 ( 1608 PWs) bands (ev): -8.6006 -8.6006 -5.5418 -5.5417 -3.3135 -3.3132 -2.2303 -2.2303 -0.8283 -0.8276 -0.4556 -0.4544 0.6580 0.6583 2.2244 2.2247 6.5662 6.5664 6.9625 6.9633 7.5788 7.5793 8.2450 8.2465 8.4468 8.4484 9.8129 9.8133 10.9626 10.9632 12.5244 12.5247 14.6733 14.6736 16.8443 16.8466 17.9163 17.9185 18.5731 18.5733 k = 0.4155 0.3950 0.3753 ( 1607 PWs) bands (ev): -8.6227 -8.6227 -5.5381 -5.5380 -3.3514 -3.3511 -2.2309 -2.2308 -0.7939 -0.7932 -0.3832 -0.3820 0.7036 0.7039 2.2950 2.2953 6.5395 6.5397 6.8892 6.8900 7.5530 7.5536 8.1847 8.1865 8.4007 8.4025 9.7417 9.7421 10.9516 10.9522 12.5061 12.5065 14.7210 14.7213 16.8835 16.8859 17.9554 17.9576 18.5668 18.5670 k = 0.4085 0.3884 0.3689 ( 1606 PWs) bands (ev): -8.6465 -8.6465 -5.5339 -5.5339 -3.3889 -3.3886 -2.2312 -2.2312 -0.7570 -0.7563 -0.3083 -0.3071 0.7526 0.7529 2.3715 2.3719 6.5060 6.5062 6.8157 6.8165 7.5243 7.5250 8.1201 8.1219 8.3543 8.3561 9.6657 9.6661 10.9414 10.9420 12.4874 12.4877 14.7685 14.7688 16.9245 16.9270 17.9944 17.9967 18.5582 18.5585 k = 0.4014 0.3817 0.3625 ( 1606 PWs) bands (ev): -8.6721 -8.6720 -5.5292 -5.5292 -3.4256 -3.4253 -2.2313 -2.2313 -0.7176 -0.7170 -0.2312 -0.2300 0.8047 0.8051 2.4539 2.4543 6.4628 6.4630 6.7453 6.7461 7.4920 7.4928 8.0524 8.0543 8.3072 8.3090 9.5854 9.5858 10.9319 10.9325 12.4684 12.4688 14.8149 14.8152 16.9669 16.9694 18.0329 18.0352 18.5471 18.5474 k = 0.3944 0.3750 0.3562 ( 1605 PWs) bands (ev): -8.6992 -8.6991 -5.5240 -5.5239 -3.4612 -3.4608 -2.2310 -2.2309 -0.6759 -0.6753 -0.1524 -0.1513 0.8600 0.8603 2.5421 2.5425 6.4069 6.4070 6.6819 6.6826 7.4554 7.4562 7.9831 7.9850 8.2594 8.2612 9.5013 9.5016 10.9235 10.9242 12.4494 12.4498 14.8597 14.8600 17.0104 17.0129 18.0701 18.0724 18.5333 18.5336 k = 0.3873 0.3683 0.3498 ( 1605 PWs) bands (ev): -8.7278 -8.7278 -5.5181 -5.5181 -3.4954 -3.4951 -2.2302 -2.2301 -0.6320 -0.6314 -0.0722 -0.0711 0.9181 0.9185 2.6359 2.6363 6.3364 6.3366 6.6274 6.6280 7.4135 7.4144 7.9138 7.9158 8.2105 8.2124 9.4138 9.4141 10.9163 10.9169 12.4305 12.4310 14.9022 14.9025 17.0544 17.0569 18.1053 18.1076 18.5167 18.5171 k = 0.3803 0.3616 0.3434 ( 1601 PWs) bands (ev): -8.7579 -8.7579 -5.5117 -5.5116 -3.5281 -3.5277 -2.2289 -2.2288 -0.5859 -0.5854 0.0091 0.0102 0.9790 0.9794 2.7350 2.7355 6.2528 6.2532 6.5809 6.5814 7.3655 7.3664 7.8461 7.8481 8.1606 8.1625 9.3234 9.3237 10.9103 10.9109 12.4121 12.4125 14.9417 14.9420 17.0986 17.1010 18.1379 18.1402 18.4975 18.4980 k = 0.3732 0.3549 0.3371 ( 1601 PWs) bands (ev): -8.7895 -8.7894 -5.5046 -5.5045 -3.5590 -3.5586 -2.2269 -2.2267 -0.5379 -0.5374 0.0915 0.0925 1.0426 1.0430 2.8394 2.8399 6.1590 6.1595 6.5400 6.5403 7.3106 7.3115 7.7813 7.7833 8.1095 8.1114 9.2306 9.2309 10.9057 10.9063 12.3942 12.3947 14.9777 14.9780 17.1423 17.1446 18.1674 18.1696 18.4759 18.4766 k = 0.3662 0.3482 0.3307 ( 1601 PWs) bands (ev): -8.8223 -8.8223 -5.4968 -5.4967 -3.5880 -3.5876 -2.2241 -2.2239 -0.4881 -0.4875 0.1745 0.1756 1.1086 1.1090 2.9487 2.9492 6.0580 6.0585 6.5019 6.5021 7.2487 7.2495 7.7203 7.7222 8.0574 8.0592 9.1361 9.1363 10.9025 10.9031 12.3771 12.3776 15.0098 15.0101 17.1848 17.1871 18.1933 18.1954 18.4524 18.4533 k = 0.3592 0.3415 0.3244 ( 1598 PWs) bands (ev): -8.8564 -8.8564 -5.4882 -5.4882 -3.6150 -3.6146 -2.2205 -2.2203 -0.4365 -0.4359 0.2583 0.2592 1.1771 1.1775 3.0626 3.0632 5.9519 5.9526 6.4647 6.4648 7.1801 7.1808 7.6633 7.6652 8.0042 8.0060 9.0402 9.0405 10.9009 10.9014 12.3610 12.3614 15.0377 15.0379 17.2256 17.2276 18.2148 18.2169 18.4278 18.4290 k = 0.3521 0.3348 0.3180 ( 1602 PWs) bands (ev): -8.8917 -8.8916 -5.4789 -5.4789 -3.6399 -3.6395 -2.2160 -2.2159 -0.3833 -0.3828 0.3424 0.3434 1.2477 1.2481 3.1808 3.1814 5.8424 5.8432 6.4269 6.4270 7.1058 7.1064 7.6100 7.6117 7.9501 7.9519 8.9436 8.9439 10.9007 10.9013 12.3459 12.3463 15.0610 15.0612 17.2635 17.2654 18.2310 18.2330 18.4033 18.4049 k = 0.3451 0.3281 0.3116 ( 1602 PWs) bands (ev): -8.9280 -8.9280 -5.4688 -5.4688 -3.6626 -3.6622 -2.2106 -2.2104 -0.3288 -0.3282 0.4270 0.4279 1.3203 1.3208 3.3028 3.3034 5.7307 5.7315 6.3873 6.3874 7.0274 7.0280 7.5595 7.5611 7.8953 7.8972 8.8469 8.8472 10.9023 10.9028 12.3321 12.3325 15.0797 15.0799 17.2979 17.2996 18.2404 18.2425 18.3808 18.3830 k = 0.3380 0.3214 0.3053 ( 1602 PWs) bands (ev): -8.9653 -8.9653 -5.4579 -5.4578 -3.6832 -3.6828 -2.2042 -2.2040 -0.2730 -0.2724 0.5118 0.5126 1.3949 1.3954 3.4281 3.4288 5.6176 5.6186 6.3451 6.3452 6.9467 6.9473 7.5108 7.5123 7.8402 7.8421 8.7504 8.7507 10.9054 10.9059 12.3196 12.3200 15.0936 15.0938 17.3276 17.3291 18.2409 18.2433 18.3631 18.3659 k = 0.3310 0.3147 0.2989 ( 1608 PWs) bands (ev): -9.0035 -9.0035 -5.4461 -5.4460 -3.7015 -3.7011 -2.1967 -2.1964 -0.2161 -0.2155 0.5968 0.5976 1.4713 1.4718 3.5561 3.5569 5.5041 5.5052 6.2991 6.2994 6.8657 6.8663 7.4628 7.4642 7.7851 7.7869 8.6548 8.6551 10.9103 10.9107 12.3086 12.3091 15.1028 15.1029 17.3517 17.3529 18.2314 18.2339 18.3520 18.3551 k = 0.3239 0.3080 0.2926 ( 1604 PWs) bands (ev): -9.0425 -9.0425 -5.4334 -5.4334 -3.7175 -3.7171 -2.1881 -2.1878 -0.1584 -0.1578 0.6818 0.6826 1.5494 1.5499 3.6859 3.6869 5.3912 5.3923 6.2485 6.2489 6.7864 6.7871 7.4146 7.4159 7.7305 7.7323 8.5605 8.5609 10.9169 10.9173 12.2993 12.2997 15.1072 15.1073 17.3691 17.3701 18.2136 18.2162 18.3465 18.3496 k = 0.3169 0.3013 0.2862 ( 1604 PWs) bands (ev): -9.0822 -9.0821 -5.4198 -5.4198 -3.7314 -3.7310 -2.1783 -2.1781 -0.1000 -0.0994 0.7669 0.7676 1.6290 1.6296 3.8165 3.8176 5.2797 5.2810 6.1924 6.1930 6.7105 6.7114 7.3652 7.3664 7.6769 7.6787 8.4681 8.4685 10.9251 10.9256 12.2916 12.2921 15.1070 15.1070 17.3790 17.3797 18.1910 18.1935 18.3434 18.3465 k = 0.3099 0.2946 0.2798 ( 1601 PWs) bands (ev): -9.1225 -9.1224 -5.4053 -5.4052 -3.7430 -3.7425 -2.1674 -2.1671 -0.0412 -0.0406 0.8519 0.8526 1.7100 1.7106 3.9462 3.9474 5.1711 5.1726 6.1303 6.1311 6.6397 6.6407 7.3141 7.3152 7.6250 7.6267 8.3779 8.3784 10.9352 10.9356 12.2858 12.2862 15.1022 15.1023 17.3805 17.3810 18.1663 18.1687 18.3403 18.3432 k = 0.3028 0.2879 0.2735 ( 1599 PWs) bands (ev): -9.1632 -9.1632 -5.3898 -5.3898 -3.7523 -3.7519 -2.1552 -2.1550 0.0177 0.0183 0.9366 0.9373 1.7922 1.7928 4.0722 4.0736 5.0676 5.0692 6.0623 6.0634 6.5747 6.5759 7.2608 7.2619 7.5752 7.5767 8.2904 8.2909 10.9468 10.9472 12.2817 12.2821 15.0931 15.0932 17.3732 17.3735 18.1410 18.1433 18.3356 18.3384 k = 0.2958 0.2812 0.2671 ( 1601 PWs) bands (ev): -9.2044 -9.2044 -5.3734 -5.3733 -3.7596 -3.7591 -2.1419 -2.1416 0.0765 0.0771 1.0210 1.0216 1.8755 1.8761 4.1898 4.1915 4.9731 4.9750 5.9893 5.9906 6.5158 6.5172 7.2054 7.2065 7.5280 7.5294 8.2057 8.2062 10.9602 10.9606 12.2796 12.2800 15.0799 15.0799 17.3570 17.3572 18.1156 18.1180 18.3284 18.3312 k = 0.2887 0.2745 0.2608 ( 1609 PWs) bands (ev): -9.2459 -9.2459 -5.3560 -5.3559 -3.7647 -3.7642 -2.1273 -2.1270 0.1347 0.1354 1.1049 1.1055 1.9596 1.9603 4.2894 4.2916 4.8959 4.8982 5.9129 5.9144 6.4626 6.4642 7.1483 7.1494 7.4835 7.4847 8.1242 8.1248 10.9753 10.9756 12.2794 12.2798 15.0626 15.0627 17.3318 17.3321 18.0902 18.0926 18.3182 18.3209 k = 0.2817 0.2678 0.2544 ( 1614 PWs) bands (ev): -9.2877 -9.2876 -5.3375 -5.3375 -3.7676 -3.7672 -2.1114 -2.1112 0.1922 0.1929 1.1883 1.1888 2.0445 2.0452 4.3537 4.3562 4.8515 4.8542 5.8357 5.8375 6.4145 6.4163 7.0907 7.0919 7.4420 7.4430 8.0460 8.0466 10.9919 10.9923 12.2812 12.2816 15.0417 15.0418 17.2985 17.2989 18.0645 18.0669 18.3048 18.3075 k = 0.2746 0.2611 0.2480 ( 1613 PWs) bands (ev): -9.3295 -9.3295 -5.3181 -5.3181 -3.7686 -3.7682 -2.0943 -2.0940 0.2485 0.2492 1.2708 1.2713 2.1299 2.1306 4.3636 4.3661 4.8563 4.8589 5.7614 5.7635 6.3705 6.3725 7.0340 7.0353 7.4034 7.4043 7.9712 7.9718 11.0102 11.0106 12.2849 12.2853 15.0173 15.0175 17.2577 17.2582 18.0379 18.0403 18.2879 18.2906 k = 0.2676 0.2544 0.2417 ( 1609 PWs) bands (ev): -9.3714 -9.3713 -5.2978 -5.2977 -3.7676 -3.7671 -2.0759 -2.0756 0.3031 0.3039 1.3523 1.3528 2.2156 2.2164 4.3234 4.3256 4.9004 4.9028 5.6949 5.6973 6.3297 6.3319 6.9803 6.9818 7.3677 7.3685 7.8998 7.9004 11.0301 11.0304 12.2907 12.2911 14.9896 14.9898 17.2100 17.2107 18.0098 18.0123 18.2675 18.2702 k = 0.2606 0.2477 0.2353 ( 1607 PWs) bands (ev): -9.4132 -9.4132 -5.2764 -5.2763 -3.7646 -3.7642 -2.0562 -2.0559 0.3557 0.3565 1.4327 1.4331 2.3014 2.3022 4.2558 4.2577 4.9532 4.9555 5.6435 5.6464 6.2912 6.2937 6.9324 6.9339 7.3352 7.3358 7.8319 7.8325 11.0514 11.0517 12.2985 12.2989 14.9589 14.9591 17.1562 17.1570 17.9797 17.9821 18.2435 18.2462 k = 0.2535 0.2410 0.2290 ( 1610 PWs) bands (ev): -9.4548 -9.4548 -5.2541 -5.2540 -3.7598 -3.7594 -2.0352 -2.0349 0.4057 0.4065 1.5115 1.5120 2.3869 2.3877 4.1769 4.1787 4.9881 4.9905 5.6158 5.6190 6.2542 6.2569 6.8934 6.8950 7.3061 7.3066 7.7674 7.7680 11.0742 11.0745 12.3082 12.3086 14.9252 14.9254 17.0969 17.0977 17.9469 17.9494 18.2160 18.2187 k = 0.2465 0.2343 0.2226 ( 1610 PWs) bands (ev): -9.4963 -9.4962 -5.2308 -5.2307 -3.7532 -3.7528 -2.0130 -2.0127 0.4525 0.4535 1.5886 1.5890 2.4719 2.4728 4.0948 4.0966 4.9911 4.9935 5.6160 5.6194 6.2180 6.2209 6.8669 6.8686 7.2812 7.2817 7.7063 7.7069 11.0984 11.0987 12.3200 12.3203 14.8888 14.8890 17.0326 17.0335 17.9111 17.9137 18.1851 18.1878 k = 0.2394 0.2277 0.2162 ( 1604 PWs) bands (ev): -9.5374 -9.5373 -5.2065 -5.2065 -3.7449 -3.7444 -1.9894 -1.9891 0.4958 0.4968 1.6637 1.6641 2.5560 2.5569 4.0136 4.0153 4.9623 4.9646 5.6375 5.6409 6.1819 6.1850 6.8559 6.8577 7.2621 7.2626 7.6488 7.6494 11.1239 11.1242 12.3336 12.3340 14.8499 14.8502 16.9638 16.9648 17.8721 17.8747 18.1512 18.1540 k = 0.2324 0.2210 0.2099 ( 1602 PWs) bands (ev): -9.5781 -9.5781 -5.1814 -5.1813 -3.7349 -3.7345 -1.9647 -1.9644 0.5348 0.5358 1.7364 1.7367 2.6386 2.6396 3.9353 3.9371 4.9111 4.9133 5.6662 5.6694 6.1457 6.1489 6.8616 6.8633 7.2513 7.2520 7.5951 7.5957 11.1507 11.1509 12.3491 12.3495 14.8087 14.8090 16.8907 16.8918 17.8296 17.8322 18.1145 18.1173 k = 0.2254 0.2143 0.2035 ( 1602 PWs) bands (ev): -9.6183 -9.6183 -5.1553 -5.1553 -3.7234 -3.7229 -1.9387 -1.9384 0.5690 0.5701 1.8063 1.8066 2.7193 2.7203 3.8615 3.8633 4.8472 4.8494 5.6898 5.6929 6.1100 6.1132 6.8806 6.8823 7.2533 7.2543 7.5463 7.5468 11.1786 11.1788 12.3664 12.3668 14.7653 14.7656 16.8136 16.8147 17.7833 17.7859 18.0754 18.0781 k = 0.2183 0.2076 0.1972 ( 1604 PWs) bands (ev): -9.6580 -9.6580 -5.1285 -5.1284 -3.7104 -3.7099 -1.9115 -1.9112 0.5978 0.5990 1.8731 1.8734 2.7973 2.7983 3.7933 3.7952 4.7775 4.7796 5.7016 5.7045 6.0757 6.0788 6.9047 6.9064 7.2732 7.2747 7.5049 7.5055 11.2076 11.2078 12.3856 12.3859 14.7198 14.7201 16.7327 16.7339 17.7334 17.7360 18.0343 18.0369 k = 0.2113 0.2009 0.1908 ( 1605 PWs) bands (ev): -9.6971 -9.6971 -5.1008 -5.1007 -3.6960 -3.6955 -1.8831 -1.8828 0.6208 0.6219 1.9362 1.9365 2.8716 2.8726 3.7320 3.7339 4.7062 4.7084 5.6998 5.7026 6.0440 6.0469 6.9236 6.9253 7.3082 7.3100 7.4816 7.4822 11.2375 11.2378 12.4064 12.4067 14.6724 14.6728 16.6482 16.6494 17.6798 17.6823 17.9914 17.9939 k = 0.2042 0.1942 0.1844 ( 1611 PWs) bands (ev): -9.7355 -9.7354 -5.0723 -5.0723 -3.6802 -3.6798 -1.8536 -1.8533 0.6373 0.6386 1.9953 1.9955 2.9410 2.9420 3.6785 3.6805 4.6363 4.6384 5.6858 5.6884 6.0159 6.0185 6.9319 6.9336 7.3274 7.3291 7.5085 7.5092 11.2684 11.2686 12.4288 12.4292 14.6232 14.6236 16.5601 16.5613 17.6227 17.6251 17.9470 17.9495 k = 0.1972 0.1875 0.1781 ( 1618 PWs) bands (ev): -9.7731 -9.7731 -5.0432 -5.0431 -3.6633 -3.6629 -1.8229 -1.8227 0.6471 0.6484 2.0498 2.0500 3.0036 3.0047 3.6341 3.6361 4.5698 4.5720 5.6624 5.6648 5.9916 5.9939 6.9309 6.9325 7.3115 7.3127 7.5999 7.6006 11.3000 11.3003 12.4527 12.4531 14.5724 14.5728 16.4685 16.4698 17.5623 17.5646 17.9017 17.9040 k = 0.1901 0.1808 0.1717 ( 1622 PWs) bands (ev): -9.8099 -9.8099 -5.0134 -5.0133 -3.6453 -3.6448 -1.7912 -1.7909 0.6499 0.6512 2.0993 2.0995 3.0574 3.0585 3.6002 3.6023 4.5085 4.5107 5.6332 5.6355 5.9707 5.9727 6.9238 6.9253 7.2816 7.2826 7.7274 7.7282 11.3324 11.3327 12.4782 12.4785 14.5201 14.5205 16.3736 16.3749 17.4988 17.5011 17.8554 17.8576 k = 0.1831 0.1741 0.1654 ( 1618 PWs) bands (ev): -9.8458 -9.8458 -4.9830 -4.9829 -3.6262 -3.6257 -1.7584 -1.7582 0.6457 0.6470 2.1432 2.1435 3.0999 3.1010 3.5785 3.5805 4.4541 4.4563 5.6014 5.6036 5.9528 5.9546 6.9135 6.9149 7.2490 7.2499 7.8743 7.8751 11.3654 11.3656 12.5049 12.5053 14.4664 14.4669 16.2756 16.2768 17.4328 17.4349 17.8086 17.8106 k = 0.1761 0.1674 0.1590 ( 1618 PWs) bands (ev): -9.8808 -9.8808 -4.9521 -4.9521 -3.6062 -3.6058 -1.7247 -1.7244 0.6343 0.6356 2.1811 2.1814 3.1286 3.1298 3.5696 3.5717 4.4080 4.4103 5.5695 5.5716 5.9375 5.9391 6.9018 6.9032 7.2169 7.2177 8.0335 8.0342 11.3988 11.3991 12.5329 12.5333 14.4115 14.4120 16.1745 16.1758 17.3646 17.3665 17.7611 17.7629 k = 0.1690 0.1607 0.1526 ( 1618 PWs) bands (ev): -9.9148 -9.9148 -4.9208 -4.9208 -3.5854 -3.5849 -1.6899 -1.6896 0.6160 0.6173 2.2126 2.2129 3.1429 3.1443 3.5730 3.5750 4.3719 4.3741 5.5394 5.5415 5.9244 5.9258 6.8898 6.8911 7.1864 7.1872 8.2009 8.2016 11.4325 11.4328 12.5621 12.5625 14.3554 14.3559 16.0707 16.0720 17.2945 17.2963 17.7129 17.7145 k = 0.1620 0.1540 0.1463 ( 1614 PWs) bands (ev): -9.9478 -9.9478 -4.8892 -4.8891 -3.5638 -3.5634 -1.6543 -1.6540 0.5912 0.5925 2.2374 2.2377 3.1442 3.1458 3.5855 3.5875 4.3468 4.3490 5.5127 5.5147 5.9134 5.9147 6.8782 6.8795 7.1581 7.1589 8.3742 8.3748 11.4665 11.4668 12.5922 12.5926 14.2983 14.2989 15.9644 15.9657 17.2230 17.2247 17.6640 17.6654 k = 0.1549 0.1473 0.1399 ( 1615 PWs) bands (ev): -9.9797 -9.9797 -4.8573 -4.8572 -3.5418 -3.5413 -1.6178 -1.6175 0.5602 0.5615 2.2553 2.2556 3.1350 3.1367 3.6034 3.6053 4.3336 4.3358 5.4902 5.4921 5.9044 5.9056 6.8675 6.8688 7.1323 7.1330 8.5518 8.5523 11.5006 11.5009 12.6232 12.6236 14.2404 14.2410 15.8560 15.8573 17.1505 17.1520 17.6139 17.6150 k = 0.1479 0.1406 0.1336 ( 1619 PWs) bands (ev): -10.0105 -10.0105 -4.8252 -4.8252 -3.5192 -3.5188 -1.5805 -1.5803 0.5236 0.5249 2.2662 2.2666 3.1178 3.1197 3.6231 3.6251 4.3325 4.3345 5.4724 5.4743 5.8973 5.8984 6.8580 6.8593 7.1092 7.1099 8.7320 8.7326 11.5347 11.5350 12.6549 12.6553 14.1817 14.1824 15.7459 15.7472 17.0774 17.0788 17.5614 17.5622 k = 0.1408 0.1339 0.1272 ( 1618 PWs) bands (ev): -10.0401 -10.0401 -4.7932 -4.7931 -3.4963 -3.4959 -1.5425 -1.5423 0.4821 0.4834 2.2705 2.2709 3.0946 3.0966 3.6429 3.6448 4.3428 4.3447 5.4597 5.4615 5.8921 5.8930 6.8499 6.8511 7.0890 7.0897 8.9142 8.9147 11.5686 11.5690 12.6872 12.6876 14.1226 14.1233 15.6347 15.6360 17.0041 17.0053 17.5041 17.5047 k = 0.1338 0.1272 0.1208 ( 1620 PWs) bands (ev): -10.0685 -10.0685 -4.7612 -4.7611 -3.4733 -3.4729 -1.5038 -1.5036 0.4363 0.4375 2.2686 2.2690 3.0664 3.0684 3.6620 3.6637 4.3630 4.3647 5.4519 5.4536 5.8886 5.8895 6.8431 6.8444 7.0719 7.0726 9.0972 9.0977 11.6022 11.6026 12.7198 12.7203 14.0632 14.0640 15.5228 15.5241 16.9307 16.9318 17.4368 17.4375 k = 0.1268 0.1205 0.1145 ( 1620 PWs) bands (ev): -10.0957 -10.0957 -4.7295 -4.7294 -3.4501 -3.4497 -1.4646 -1.4644 0.3869 0.3881 2.2611 2.2615 3.0341 3.0361 3.6804 3.6821 4.3912 4.3927 5.4489 5.4505 5.8869 5.8877 6.8378 6.8390 7.0579 7.0586 9.2805 9.2809 11.6353 11.6358 12.7528 12.7533 14.0038 14.0045 15.4108 15.4121 16.8576 16.8586 17.3527 17.3536 k = 0.1197 0.1138 0.1081 ( 1616 PWs) bands (ev): -10.1215 -10.1215 -4.6981 -4.6980 -3.4270 -3.4267 -1.4248 -1.4246 0.3345 0.3356 2.2488 2.2492 2.9982 3.0003 3.6988 3.7004 4.4253 4.4267 5.4503 5.4519 5.8868 5.8876 6.8338 6.8351 7.0473 7.0479 9.4632 9.4636 11.6679 11.6684 12.7858 12.7864 13.9445 13.9453 15.2994 15.3005 16.7849 16.7857 17.2512 17.2522 k = 0.1127 0.1071 0.1018 ( 1614 PWs) bands (ev): -10.1461 -10.1461 -4.6672 -4.6671 -3.4042 -3.4038 -1.3845 -1.3843 0.2797 0.2808 2.2324 2.2329 2.9594 2.9614 3.7173 3.7188 4.4635 4.4646 5.4556 5.4571 5.8883 5.8890 6.8312 6.8324 7.0399 7.0406 9.6447 9.6450 11.6998 11.7003 12.8187 12.8193 13.8857 13.8865 15.1890 15.1901 16.7126 16.7133 17.1397 17.1406 k = 0.1056 0.1004 0.0954 ( 1614 PWs) bands (ev): -10.1693 -10.1693 -4.6370 -4.6369 -3.3817 -3.3813 -1.3439 -1.3437 0.2232 0.2242 2.2130 2.2135 2.9183 2.9203 3.7361 3.7375 4.5038 4.5048 5.4642 5.4656 5.8911 5.8917 6.8299 6.8310 7.0359 7.0366 9.8242 9.8245 11.7308 11.7313 12.8513 12.8519 13.8277 13.8286 15.0803 15.0814 16.6408 16.6414 17.0250 17.0259 k = 0.0986 0.0937 0.0890 ( 1615 PWs) bands (ev): -10.1912 -10.1911 -4.6075 -4.6075 -3.3597 -3.3593 -1.3029 -1.3027 0.1654 0.1664 2.1913 2.1918 2.8756 2.8775 3.7551 3.7564 4.5451 4.5460 5.4755 5.4768 5.8950 5.8956 6.8296 6.8307 7.0351 7.0358 10.0010 10.0014 11.7608 11.7613 12.8833 12.8840 13.7708 13.7717 14.9741 14.9751 16.5692 16.5698 16.9113 16.9120 k = 0.0915 0.0870 0.0827 ( 1617 PWs) bands (ev): -10.2116 -10.2116 -4.5791 -4.5790 -3.3383 -3.3380 -1.2617 -1.2615 0.1069 0.1079 2.1683 2.1688 2.8319 2.8338 3.7742 3.7754 4.5862 4.5869 5.4889 5.4901 5.8999 5.9004 6.8304 6.8315 7.0374 7.0380 10.1744 10.1747 11.7896 11.7902 12.9146 12.9153 13.7154 13.7164 14.8707 14.8717 16.4977 16.4982 16.8010 16.8017 k = 0.0845 0.0803 0.0763 ( 1619 PWs) bands (ev): -10.2306 -10.2306 -4.5518 -4.5518 -3.3178 -3.3174 -1.2203 -1.2201 0.0482 0.0491 2.1447 2.1452 2.7881 2.7898 3.7931 3.7942 4.6261 4.6267 5.5039 5.5049 5.9056 5.9060 6.8323 6.8332 7.0423 7.0428 10.3434 10.3437 11.8172 11.8179 12.9448 12.9456 13.6619 13.6629 14.7710 14.7719 16.4260 16.4264 16.6962 16.6968 k = 0.0775 0.0737 0.0700 ( 1623 PWs) bands (ev): -10.2482 -10.2482 -4.5259 -4.5258 -3.2982 -3.2979 -1.1788 -1.1786 -0.0103 -0.0095 2.1211 2.1216 2.7446 2.7462 3.8114 3.8124 4.6642 4.6647 5.5198 5.5207 5.9117 5.9121 6.8349 6.8358 7.0496 7.0500 10.5070 10.5073 11.8435 11.8442 12.9738 12.9746 13.6107 13.6118 14.6754 14.6763 16.3536 16.3540 16.5985 16.5991 k = 0.0704 0.0670 0.0636 ( 1631 PWs) bands (ev): -10.2643 -10.2643 -4.5014 -4.5014 -3.2797 -3.2794 -1.1373 -1.1371 -0.0683 -0.0675 2.0982 2.0987 2.7022 2.7037 3.8288 3.8297 4.6999 4.7003 5.5361 5.5370 5.9182 5.9185 6.8384 6.8392 7.0586 7.0590 10.6641 10.6644 11.8683 11.8690 13.0012 13.0020 13.5624 13.5634 14.5847 14.5855 16.2803 16.2807 16.5093 16.5098 k = 0.0634 0.0603 0.0572 ( 1631 PWs) bands (ev): -10.2789 -10.2789 -4.4786 -4.4786 -3.2625 -3.2622 -1.0959 -1.0957 -0.1254 -0.1246 2.0765 2.0770 2.6616 2.6630 3.8452 3.8460 4.7328 4.7332 5.5525 5.5533 5.9247 5.9249 6.8425 6.8432 7.0690 7.0694 10.8136 10.8139 11.8916 11.8924 13.0267 13.0275 13.5173 13.5183 14.4994 14.5001 16.2065 16.2069 16.4295 16.4300 k = 0.0563 0.0536 0.0509 ( 1640 PWs) bands (ev): -10.2921 -10.2921 -4.4577 -4.4576 -3.2467 -3.2464 -1.0548 -1.0545 -0.1811 -0.1804 2.0564 2.0569 2.6232 2.6245 3.8602 3.8609 4.7627 4.7630 5.5683 5.5690 5.9310 5.9312 6.8471 6.8477 7.0802 7.0805 10.9540 10.9543 11.9134 11.9142 13.0500 13.0509 13.4759 13.4770 14.4201 14.4207 16.1332 16.1336 16.3591 16.3596 k = 0.0493 0.0469 0.0445 ( 1642 PWs) bands (ev): -10.3037 -10.3037 -4.4388 -4.4387 -3.2324 -3.2321 -1.0140 -1.0137 -0.2351 -0.2345 2.0383 2.0388 2.5878 2.5889 3.8738 3.8744 4.7893 4.7895 5.5833 5.5840 5.9370 5.9372 6.8520 6.8525 7.0915 7.0918 11.0836 11.0840 11.9336 11.9345 13.0707 13.0716 13.4388 13.4398 14.3474 14.3480 16.0624 16.0628 16.2978 16.2982 k = 0.0423 0.0402 0.0382 ( 1642 PWs) bands (ev): -10.3138 -10.3138 -4.4220 -4.4219 -3.2197 -3.2195 -0.9740 -0.9737 -0.2870 -0.2864 2.0224 2.0228 2.5558 2.5568 3.8857 3.8862 4.8124 4.8126 5.5971 5.5977 5.9426 5.9427 6.8570 6.8574 7.1026 7.1029 11.2009 11.2013 11.9523 11.9532 13.0885 13.0894 13.4064 13.4074 14.2822 14.2827 15.9960 15.9964 16.2449 16.2453 k = 0.0352 0.0335 0.0318 ( 1636 PWs) bands (ev): -10.3224 -10.3224 -4.4075 -4.4075 -3.2087 -3.2086 -0.9351 -0.9348 -0.3361 -0.3355 2.0088 2.0091 2.5277 2.5286 3.8960 3.8964 4.8321 4.8323 5.6094 5.6099 5.9476 5.9477 6.8617 6.8621 7.1130 7.1131 11.3038 11.3043 11.9694 11.9703 13.1031 13.1040 13.3791 13.3800 14.2251 14.2255 15.9360 15.9364 16.2001 16.2005 k = 0.0282 0.0268 0.0254 ( 1631 PWs) bands (ev): -10.3294 -10.3294 -4.3955 -4.3955 -3.1996 -3.1995 -0.8983 -0.8980 -0.3815 -0.3810 1.9976 1.9979 2.5041 2.5047 3.9044 3.9048 4.8482 4.8483 5.6199 5.6202 5.9518 5.9519 6.8660 6.8663 7.1220 7.1222 11.3907 11.3911 11.9846 11.9855 13.1144 13.1152 13.3573 13.3581 14.1768 14.1771 15.8843 15.8845 16.1633 16.1636 k = 0.0211 0.0201 0.0191 ( 1629 PWs) bands (ev): -10.3349 -10.3349 -4.3860 -4.3860 -3.1925 -3.1924 -0.8647 -0.8644 -0.4217 -0.4213 1.9890 1.9892 2.4852 2.4857 3.9110 3.9113 4.8607 4.8608 5.6283 5.6285 5.9551 5.9552 6.8697 6.8699 7.1295 7.1296 11.4598 11.4602 11.9977 11.9985 13.1224 13.1230 13.3410 13.3416 14.1382 14.1384 15.8422 15.8425 16.1343 16.1346 k = 0.0141 0.0134 0.0127 ( 1629 PWs) bands (ev): -10.3388 -10.3388 -4.3792 -4.3792 -3.1873 -3.1872 -0.8365 -0.8363 -0.4547 -0.4544 1.9828 1.9830 2.4715 2.4718 3.9158 3.9160 4.8696 4.8696 5.6344 5.6346 5.9576 5.9576 6.8724 6.8726 7.1351 7.1352 11.5099 11.5102 12.0081 12.0086 13.1274 13.1279 13.3299 13.3303 14.1099 14.1101 15.8112 15.8114 16.1135 16.1136 k = 0.0070 0.0067 0.0064 ( 1629 PWs) bands (ev): -10.3411 -10.3411 -4.3751 -4.3751 -3.1842 -3.1841 -0.8171 -0.8170 -0.4769 -0.4768 1.9791 1.9792 2.4632 2.4634 3.9187 3.9187 4.8749 4.8750 5.6382 5.6383 5.9591 5.9591 6.8742 6.8742 7.1385 7.1386 11.5403 11.5404 12.0148 12.0151 13.1301 13.1304 13.3236 13.3238 14.0927 14.0928 15.7923 15.7923 16.1009 16.1010 k = 0.0000 0.0000 0.0000 ( 1629 PWs) bands (ev): -10.3419 -10.3419 -4.3737 -4.3737 -3.1831 -3.1831 -0.8100 -0.8100 -0.4849 -0.4849 1.9779 1.9779 2.4605 2.4605 3.9196 3.9196 4.8767 4.8767 5.6395 5.6395 5.9596 5.9596 6.8748 6.8748 7.1397 7.1397 11.5505 11.5505 12.0173 12.0173 13.1310 13.1310 13.3216 13.3216 14.0869 14.0869 15.7859 15.7859 16.0967 16.0967 Writing output data file BC2N.save init_run : 0.99s CPU 9.95s WALL ( 1 calls) electrons : 356.28s CPU 362.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) potinit : 0.20s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 356.17s CPU 362.43s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.75s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.02s CPU 0.38s WALL ( 1 calls) newd : 0.14s CPU 0.37s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.25s WALL ( 389 calls) cegterg : 331.40s CPU 334.34s WALL ( 828 calls) Called by sum_band: Called by *egterg: h_psi : 131.03s CPU 138.28s WALL ( 14771 calls) s_psi : 7.87s CPU 8.89s WALL ( 14771 calls) g_psi : 0.12s CPU 0.21s WALL ( 13554 calls) cdiaghg : 145.41s CPU 143.37s WALL ( 13943 calls) cegterg:over : 27.25s CPU 24.02s WALL ( 13554 calls) cegterg:upda : 1.24s CPU 3.32s WALL ( 13554 calls) cegterg:last : 1.70s CPU 2.39s WALL ( 1995 calls) Called by h_psi: h_psi:vloc : 103.58s CPU 110.71s WALL ( 14771 calls) h_psi:vnl : 27.39s CPU 27.29s WALL ( 14771 calls) add_vuspsi : 4.07s CPU 7.09s WALL ( 14771 calls) General routines calbec : 23.29s CPU 20.08s WALL ( 14771 calls) fft : 0.11s CPU 1.58s WALL ( 19 calls) ffts : 0.04s CPU 0.10s WALL ( 4 calls) fftw : 100.08s CPU 106.58s WALL ( 998324 calls) interpolate : 0.08s CPU 0.16s WALL ( 4 calls) davcio : 0.02s CPU 1.00s WALL ( 778 calls) Parallel routines fft_scatter : 76.37s CPU 80.36s WALL ( 998347 calls) PWSCF : 6m36.36s CPU 7m56.66s WALL This run was terminated on: 9:18:17 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=