Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:26: 7 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./InBi.save/ file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 29 8 909 596 96 Max 41 30 9 911 605 99 Sum 1261 955 283 29123 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 9.1412 a.u. unit-cell volume = 540.1263 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.141205 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Bi 5.00 208.98040 Bi( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 310 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 2) = ( 0.0108696 -0.0062755 0.0088750), wk = 0.0032258 k( 3) = ( 0.0217391 -0.0125511 0.0177499), wk = 0.0032258 k( 4) = ( 0.0326087 -0.0188266 0.0266249), wk = 0.0032258 k( 5) = ( 0.0434783 -0.0251022 0.0354999), wk = 0.0032258 k( 6) = ( 0.0543478 -0.0313777 0.0443748), wk = 0.0032258 k( 7) = ( 0.0652174 -0.0376533 0.0532498), wk = 0.0032258 k( 8) = ( 0.0760870 -0.0439288 0.0621247), wk = 0.0032258 k( 9) = ( 0.0869565 -0.0502044 0.0709997), wk = 0.0032258 k( 10) = ( 0.0978261 -0.0564799 0.0798747), wk = 0.0032258 k( 11) = ( 0.1086957 -0.0627555 0.0887496), wk = 0.0032258 k( 12) = ( 0.1195652 -0.0690310 0.0976246), wk = 0.0032258 k( 13) = ( 0.1304348 -0.0753066 0.1064996), wk = 0.0032258 k( 14) = ( 0.1413043 -0.0815821 0.1153745), wk = 0.0032258 k( 15) = ( 0.1521739 -0.0878576 0.1242495), wk = 0.0032258 k( 16) = ( 0.1630435 -0.0941332 0.1331244), wk = 0.0032258 k( 17) = ( 0.1739130 -0.1004087 0.1419994), wk = 0.0032258 k( 18) = ( 0.1847826 -0.1066843 0.1508744), wk = 0.0032258 k( 19) = ( 0.1956522 -0.1129598 0.1597493), wk = 0.0032258 k( 20) = ( 0.2065217 -0.1192354 0.1686243), wk = 0.0032258 k( 21) = ( 0.2173913 -0.1255109 0.1774993), wk = 0.0032258 k( 22) = ( 0.2282609 -0.1317865 0.1863742), wk = 0.0032258 k( 23) = ( 0.2391304 -0.1380620 0.1952492), wk = 0.0032258 k( 24) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0032258 k( 25) = ( 0.2608696 -0.1506131 0.2129991), wk = 0.0032258 k( 26) = ( 0.2717391 -0.1568887 0.2218741), wk = 0.0032258 k( 27) = ( 0.2826087 -0.1631642 0.2307490), wk = 0.0032258 k( 28) = ( 0.2934783 -0.1694398 0.2396240), wk = 0.0032258 k( 29) = ( 0.3043478 -0.1757153 0.2484990), wk = 0.0032258 k( 30) = ( 0.3152174 -0.1819908 0.2573739), wk = 0.0032258 k( 31) = ( 0.3260870 -0.1882664 0.2662489), wk = 0.0032258 k( 32) = ( 0.3369565 -0.1945419 0.2751238), wk = 0.0032258 k( 33) = ( 0.3478261 -0.2008175 0.2839988), wk = 0.0032258 k( 34) = ( 0.3586956 -0.2070930 0.2928738), wk = 0.0032258 k( 35) = ( 0.3695652 -0.2133686 0.3017487), wk = 0.0032258 k( 36) = ( 0.3804348 -0.2196441 0.3106237), wk = 0.0032258 k( 37) = ( 0.3913044 -0.2259197 0.3194987), wk = 0.0032258 k( 38) = ( 0.4021739 -0.2321952 0.3283736), wk = 0.0032258 k( 39) = ( 0.4130435 -0.2384708 0.3372486), wk = 0.0032258 k( 40) = ( 0.4239130 -0.2447463 0.3461235), wk = 0.0032258 k( 41) = ( 0.4347826 -0.2510219 0.3549985), wk = 0.0032258 k( 42) = ( 0.4456522 -0.2572974 0.3638735), wk = 0.0032258 k( 43) = ( 0.4565217 -0.2635729 0.3727484), wk = 0.0032258 k( 44) = ( 0.4673913 -0.2698485 0.3816234), wk = 0.0032258 k( 45) = ( 0.4782609 -0.2761240 0.3904984), wk = 0.0032258 k( 46) = ( 0.4891304 -0.2823996 0.3993733), wk = 0.0032258 k( 47) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032258 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032258 k( 49) = ( 0.5000000 -0.2761240 0.4171233), wk = 0.0032258 k( 50) = ( 0.5000000 -0.2635729 0.4259982), wk = 0.0032258 k( 51) = ( 0.5000000 -0.2510219 0.4348732), wk = 0.0032258 k( 52) = ( 0.5000000 -0.2384708 0.4437481), wk = 0.0032258 k( 53) = ( 0.5000000 -0.2259197 0.4526231), wk = 0.0032258 k( 54) = ( 0.5000000 -0.2133686 0.4614981), wk = 0.0032258 k( 55) = ( 0.5000000 -0.2008175 0.4703730), wk = 0.0032258 k( 56) = ( 0.5000000 -0.1882664 0.4792480), wk = 0.0032258 k( 57) = ( 0.5000000 -0.1757153 0.4881230), wk = 0.0032258 k( 58) = ( 0.5000000 -0.1631642 0.4969979), wk = 0.0032258 k( 59) = ( 0.5000000 -0.1506131 0.5058729), wk = 0.0032258 k( 60) = ( 0.5000000 -0.1380620 0.5147478), wk = 0.0032258 k( 61) = ( 0.5000000 -0.1255109 0.5236228), wk = 0.0032258 k( 62) = ( 0.5000000 -0.1129598 0.5324978), wk = 0.0032258 k( 63) = ( 0.5000000 -0.1004087 0.5413727), wk = 0.0032258 k( 64) = ( 0.5000000 -0.0878577 0.5502477), wk = 0.0032258 k( 65) = ( 0.5000000 -0.0753066 0.5591227), wk = 0.0032258 k( 66) = ( 0.5000000 -0.0627555 0.5679976), wk = 0.0032258 k( 67) = ( 0.5000000 -0.0502044 0.5768726), wk = 0.0032258 k( 68) = ( 0.5000000 -0.0376533 0.5857475), wk = 0.0032258 k( 69) = ( 0.5000000 -0.0251022 0.5946225), wk = 0.0032258 k( 70) = ( 0.5000000 -0.0125511 0.6034975), wk = 0.0032258 k( 71) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032258 k( 72) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032258 k( 73) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0032258 k( 74) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0032258 k( 75) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0032258 k( 76) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0032258 k( 77) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0032258 k( 78) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0032258 k( 79) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0032258 k( 80) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0032258 k( 81) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0032258 k( 82) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0032258 k( 83) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0032258 k( 84) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0032258 k( 85) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0032258 k( 86) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0032258 k( 87) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0032258 k( 88) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0032258 k( 89) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032258 k( 90) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032258 k( 91) = ( 0.3673469 0.2120879 0.5998750), wk = 0.0032258 k( 92) = ( 0.3596939 0.2076694 0.5873776), wk = 0.0032258 k( 93) = ( 0.3520408 0.2032509 0.5748802), wk = 0.0032258 k( 94) = ( 0.3443878 0.1988324 0.5623828), wk = 0.0032258 k( 95) = ( 0.3367347 0.1944139 0.5498855), wk = 0.0032258 k( 96) = ( 0.3290816 0.1899954 0.5373881), wk = 0.0032258 k( 97) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0032258 k( 98) = ( 0.3137755 0.1811584 0.5123933), wk = 0.0032258 k( 99) = ( 0.3061224 0.1767399 0.4998959), wk = 0.0032258 k( 100) = ( 0.2984694 0.1723214 0.4873985), wk = 0.0032258 k( 101) = ( 0.2908163 0.1679029 0.4749011), wk = 0.0032258 k( 102) = ( 0.2831633 0.1634844 0.4624037), wk = 0.0032258 k( 103) = ( 0.2755102 0.1590659 0.4499063), wk = 0.0032258 k( 104) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0032258 k( 105) = ( 0.2602041 0.1502289 0.4249115), wk = 0.0032258 k( 106) = ( 0.2525510 0.1458104 0.4124141), wk = 0.0032258 k( 107) = ( 0.2448980 0.1413919 0.3999167), wk = 0.0032258 k( 108) = ( 0.2372449 0.1369734 0.3874193), wk = 0.0032258 k( 109) = ( 0.2295918 0.1325549 0.3749219), wk = 0.0032258 k( 110) = ( 0.2219388 0.1281364 0.3624245), wk = 0.0032258 k( 111) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0032258 k( 112) = ( 0.2066327 0.1192994 0.3374297), wk = 0.0032258 k( 113) = ( 0.1989796 0.1148809 0.3249323), wk = 0.0032258 k( 114) = ( 0.1913265 0.1104624 0.3124349), wk = 0.0032258 k( 115) = ( 0.1836735 0.1060439 0.2999375), wk = 0.0032258 k( 116) = ( 0.1760204 0.1016254 0.2874401), wk = 0.0032258 k( 117) = ( 0.1683673 0.0972069 0.2749427), wk = 0.0032258 k( 118) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0032258 k( 119) = ( 0.1530612 0.0883699 0.2499479), wk = 0.0032258 k( 120) = ( 0.1454082 0.0839514 0.2374505), wk = 0.0032258 k( 121) = ( 0.1377551 0.0795329 0.2249531), wk = 0.0032258 k( 122) = ( 0.1301020 0.0751144 0.2124557), wk = 0.0032258 k( 123) = ( 0.1224490 0.0706960 0.1999583), wk = 0.0032258 k( 124) = ( 0.1147959 0.0662775 0.1874610), wk = 0.0032258 k( 125) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0032258 k( 126) = ( 0.0994898 0.0574405 0.1624662), wk = 0.0032258 k( 127) = ( 0.0918367 0.0530220 0.1499688), wk = 0.0032258 k( 128) = ( 0.0841837 0.0486035 0.1374714), wk = 0.0032258 k( 129) = ( 0.0765306 0.0441850 0.1249740), wk = 0.0032258 k( 130) = ( 0.0688775 0.0397665 0.1124766), wk = 0.0032258 k( 131) = ( 0.0612245 0.0353480 0.0999792), wk = 0.0032258 k( 132) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0032258 k( 133) = ( 0.0459184 0.0265110 0.0749844), wk = 0.0032258 k( 134) = ( 0.0382653 0.0220925 0.0624870), wk = 0.0032258 k( 135) = ( 0.0306122 0.0176740 0.0499896), wk = 0.0032258 k( 136) = ( 0.0229592 0.0132555 0.0374922), wk = 0.0032258 k( 137) = ( 0.0153061 0.0088370 0.0249948), wk = 0.0032258 k( 138) = ( 0.0076531 0.0044185 0.0124974), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 141) = ( 0.0125000 0.0072169 0.0051031), wk = 0.0032258 k( 142) = ( 0.0250000 0.0144338 0.0102062), wk = 0.0032258 k( 143) = ( 0.0375000 0.0216506 0.0153093), wk = 0.0032258 k( 144) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0032258 k( 145) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0032258 k( 146) = ( 0.0750000 0.0433013 0.0306186), wk = 0.0032258 k( 147) = ( 0.0875000 0.0505181 0.0357217), wk = 0.0032258 k( 148) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0032258 k( 149) = ( 0.1125000 0.0649519 0.0459279), wk = 0.0032258 k( 150) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0032258 k( 151) = ( 0.1375000 0.0793857 0.0561341), wk = 0.0032258 k( 152) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0032258 k( 153) = ( 0.1625000 0.0938194 0.0663403), wk = 0.0032258 k( 154) = ( 0.1750000 0.1010363 0.0714435), wk = 0.0032258 k( 155) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0032258 k( 156) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0032258 k( 157) = ( 0.2125000 0.1226869 0.0867528), wk = 0.0032258 k( 158) = ( 0.2250000 0.1299038 0.0918559), wk = 0.0032258 k( 159) = ( 0.2375000 0.1371207 0.0969590), wk = 0.0032258 k( 160) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0032258 k( 161) = ( 0.2625000 0.1515544 0.1071652), wk = 0.0032258 k( 162) = ( 0.2750000 0.1587713 0.1122683), wk = 0.0032258 k( 163) = ( 0.2875000 0.1659882 0.1173714), wk = 0.0032258 k( 164) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0032258 k( 165) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0032258 k( 166) = ( 0.3250000 0.1876388 0.1326807), wk = 0.0032258 k( 167) = ( 0.3375000 0.1948557 0.1377838), wk = 0.0032258 k( 168) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0032258 k( 169) = ( 0.3625000 0.2092895 0.1479900), wk = 0.0032258 k( 170) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0032258 k( 171) = ( 0.3875000 0.2237232 0.1581962), wk = 0.0032258 k( 172) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0032258 k( 173) = ( 0.4125000 0.2381570 0.1684024), wk = 0.0032258 k( 174) = ( 0.4250000 0.2453739 0.1735055), wk = 0.0032258 k( 175) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0032258 k( 176) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0032258 k( 177) = ( 0.4625000 0.2670245 0.1888148), wk = 0.0032258 k( 178) = ( 0.4750000 0.2742414 0.1939179), wk = 0.0032258 k( 179) = ( 0.4875000 0.2814583 0.1990210), wk = 0.0032258 k( 180) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032258 k( 181) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032258 k( 182) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0032258 k( 183) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0032258 k( 184) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0032258 k( 185) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0032258 k( 186) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0032258 k( 187) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0032258 k( 188) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0032258 k( 189) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0032258 k( 190) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0032258 k( 191) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0032258 k( 192) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0032258 k( 193) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0032258 k( 194) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0032258 k( 195) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0032258 k( 196) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0032258 k( 197) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0032258 k( 198) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0032258 k( 199) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0032258 k( 200) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0032258 k( 201) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0032258 k( 202) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0032258 k( 203) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0032258 k( 204) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0032258 k( 205) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0032258 k( 206) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0032258 k( 207) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0032258 k( 208) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0032258 k( 209) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0032258 k( 210) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032258 k( 211) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032258 k( 212) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0032258 k( 213) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0032258 k( 214) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0032258 k( 215) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0032258 k( 216) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0032258 k( 217) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0032258 k( 218) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0032258 k( 219) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0032258 k( 220) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0032258 k( 221) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0032258 k( 222) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0032258 k( 223) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0032258 k( 224) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0032258 k( 225) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0032258 k( 226) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0032258 k( 227) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0032258 k( 228) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032258 k( 229) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032258 k( 230) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0032258 k( 231) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0032258 k( 232) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0032258 k( 233) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0032258 k( 234) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0032258 k( 235) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0032258 k( 236) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0032258 k( 237) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0032258 k( 238) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0032258 k( 239) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0032258 k( 240) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0032258 k( 241) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0032258 k( 242) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0032258 k( 243) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0032258 k( 244) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0032258 k( 245) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0032258 k( 246) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0032258 k( 247) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0032258 k( 248) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0032258 k( 249) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0032258 k( 250) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0032258 k( 251) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0032258 k( 252) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0032258 k( 253) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0032258 k( 254) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0032258 k( 255) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0032258 k( 256) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0032258 k( 257) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0032258 k( 258) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0032258 k( 259) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0032258 k( 260) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0032258 k( 261) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0032258 k( 262) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032258 k( 263) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032258 k( 264) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0032258 k( 265) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0032258 k( 266) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0032258 k( 267) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0032258 k( 268) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0032258 k( 269) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0032258 k( 270) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0032258 k( 271) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0032258 k( 272) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0032258 k( 273) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0032258 k( 274) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0032258 k( 275) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0032258 k( 276) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0032258 k( 277) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0032258 k( 278) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0032258 k( 279) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0032258 k( 280) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0032258 k( 281) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0032258 k( 282) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0032258 k( 283) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0032258 k( 284) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0032258 k( 285) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0032258 k( 286) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0032258 k( 287) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0032258 k( 288) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0032258 k( 289) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0032258 k( 290) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0032258 k( 291) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0032258 k( 292) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032258 k( 293) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032258 k( 294) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0032258 k( 295) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0032258 k( 296) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0032258 k( 297) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0032258 k( 298) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0032258 k( 299) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0032258 k( 300) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0032258 k( 301) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0032258 k( 302) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0032258 k( 303) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0032258 k( 304) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0032258 k( 305) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0032258 k( 306) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0032258 k( 307) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0032258 k( 308) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0032258 k( 309) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0032258 k( 310) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032258 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 2) = ( 0.0108696 0.0000000 0.0108696), wk = 0.0032258 k( 3) = ( 0.0217391 -0.0000000 0.0217391), wk = 0.0032258 k( 4) = ( 0.0326087 0.0000000 0.0326087), wk = 0.0032258 k( 5) = ( 0.0434783 -0.0000000 0.0434783), wk = 0.0032258 k( 6) = ( 0.0543478 0.0000000 0.0543478), wk = 0.0032258 k( 7) = ( 0.0652174 0.0000000 0.0652174), wk = 0.0032258 k( 8) = ( 0.0760870 0.0000000 0.0760870), wk = 0.0032258 k( 9) = ( 0.0869565 -0.0000000 0.0869565), wk = 0.0032258 k( 10) = ( 0.0978261 0.0000000 0.0978261), wk = 0.0032258 k( 11) = ( 0.1086957 0.0000000 0.1086957), wk = 0.0032258 k( 12) = ( 0.1195652 -0.0000000 0.1195652), wk = 0.0032258 k( 13) = ( 0.1304348 0.0000000 0.1304348), wk = 0.0032258 k( 14) = ( 0.1413043 0.0000000 0.1413044), wk = 0.0032258 k( 15) = ( 0.1521739 -0.0000000 0.1521739), wk = 0.0032258 k( 16) = ( 0.1630435 -0.0000000 0.1630435), wk = 0.0032258 k( 17) = ( 0.1739130 -0.0000000 0.1739130), wk = 0.0032258 k( 18) = ( 0.1847826 0.0000000 0.1847826), wk = 0.0032258 k( 19) = ( 0.1956522 0.0000000 0.1956522), wk = 0.0032258 k( 20) = ( 0.2065217 0.0000000 0.2065217), wk = 0.0032258 k( 21) = ( 0.2173913 0.0000000 0.2173913), wk = 0.0032258 k( 22) = ( 0.2282609 0.0000000 0.2282609), wk = 0.0032258 k( 23) = ( 0.2391304 0.0000000 0.2391304), wk = 0.0032258 k( 24) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0032258 k( 25) = ( 0.2608696 0.0000000 0.2608696), wk = 0.0032258 k( 26) = ( 0.2717391 0.0000000 0.2717391), wk = 0.0032258 k( 27) = ( 0.2826087 0.0000000 0.2826087), wk = 0.0032258 k( 28) = ( 0.2934783 0.0000000 0.2934783), wk = 0.0032258 k( 29) = ( 0.3043478 0.0000000 0.3043478), wk = 0.0032258 k( 30) = ( 0.3152174 0.0000000 0.3152174), wk = 0.0032258 k( 31) = ( 0.3260870 -0.0000000 0.3260870), wk = 0.0032258 k( 32) = ( 0.3369565 0.0000000 0.3369565), wk = 0.0032258 k( 33) = ( 0.3478261 -0.0000000 0.3478261), wk = 0.0032258 k( 34) = ( 0.3586956 0.0000000 0.3586957), wk = 0.0032258 k( 35) = ( 0.3695652 0.0000000 0.3695652), wk = 0.0032258 k( 36) = ( 0.3804348 0.0000000 0.3804348), wk = 0.0032258 k( 37) = ( 0.3913044 0.0000000 0.3913044), wk = 0.0032258 k( 38) = ( 0.4021739 0.0000000 0.4021739), wk = 0.0032258 k( 39) = ( 0.4130435 0.0000000 0.4130435), wk = 0.0032258 k( 40) = ( 0.4239130 0.0000000 0.4239130), wk = 0.0032258 k( 41) = ( 0.4347826 0.0000000 0.4347826), wk = 0.0032258 k( 42) = ( 0.4456522 -0.0000000 0.4456522), wk = 0.0032258 k( 43) = ( 0.4565217 0.0000000 0.4565217), wk = 0.0032258 k( 44) = ( 0.4673913 0.0000000 0.4673913), wk = 0.0032258 k( 45) = ( 0.4782609 0.0000000 0.4782609), wk = 0.0032258 k( 46) = ( 0.4891304 -0.0000000 0.4891304), wk = 0.0032258 k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032258 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032258 k( 49) = ( 0.5000000 0.0108696 0.5108696), wk = 0.0032258 k( 50) = ( 0.5000000 0.0217391 0.5217391), wk = 0.0032258 k( 51) = ( 0.5000000 0.0326087 0.5326087), wk = 0.0032258 k( 52) = ( 0.5000000 0.0434783 0.5434783), wk = 0.0032258 k( 53) = ( 0.5000000 0.0543478 0.5543478), wk = 0.0032258 k( 54) = ( 0.5000000 0.0652174 0.5652174), wk = 0.0032258 k( 55) = ( 0.5000000 0.0760870 0.5760870), wk = 0.0032258 k( 56) = ( 0.5000000 0.0869565 0.5869565), wk = 0.0032258 k( 57) = ( 0.5000000 0.0978261 0.5978261), wk = 0.0032258 k( 58) = ( 0.5000000 0.1086957 0.6086957), wk = 0.0032258 k( 59) = ( 0.5000000 0.1195652 0.6195652), wk = 0.0032258 k( 60) = ( 0.5000000 0.1304348 0.6304348), wk = 0.0032258 k( 61) = ( 0.5000000 0.1413043 0.6413043), wk = 0.0032258 k( 62) = ( 0.5000000 0.1521739 0.6521739), wk = 0.0032258 k( 63) = ( 0.5000000 0.1630435 0.6630435), wk = 0.0032258 k( 64) = ( 0.5000000 0.1739130 0.6739130), wk = 0.0032258 k( 65) = ( 0.5000000 0.1847826 0.6847826), wk = 0.0032258 k( 66) = ( 0.5000000 0.1956522 0.6956522), wk = 0.0032258 k( 67) = ( 0.5000000 0.2065217 0.7065217), wk = 0.0032258 k( 68) = ( 0.5000000 0.2173913 0.7173913), wk = 0.0032258 k( 69) = ( 0.5000000 0.2282609 0.7282609), wk = 0.0032258 k( 70) = ( 0.5000000 0.2391304 0.7391304), wk = 0.0032258 k( 71) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032258 k( 72) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032258 k( 73) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0032258 k( 74) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0032258 k( 75) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0032258 k( 76) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0032258 k( 77) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0032258 k( 78) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0032258 k( 79) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0032258 k( 80) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0032258 k( 81) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0032258 k( 82) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0032258 k( 83) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0032258 k( 84) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0032258 k( 85) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0032258 k( 86) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0032258 k( 87) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0032258 k( 88) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0032258 k( 89) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032258 k( 90) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032258 k( 91) = ( 0.3673469 0.3673469 0.7346939), wk = 0.0032258 k( 92) = ( 0.3596939 0.3596939 0.7193878), wk = 0.0032258 k( 93) = ( 0.3520408 0.3520408 0.7040816), wk = 0.0032258 k( 94) = ( 0.3443878 0.3443878 0.6887755), wk = 0.0032258 k( 95) = ( 0.3367347 0.3367347 0.6734694), wk = 0.0032258 k( 96) = ( 0.3290816 0.3290816 0.6581633), wk = 0.0032258 k( 97) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0032258 k( 98) = ( 0.3137755 0.3137755 0.6275510), wk = 0.0032258 k( 99) = ( 0.3061224 0.3061224 0.6122449), wk = 0.0032258 k( 100) = ( 0.2984694 0.2984694 0.5969388), wk = 0.0032258 k( 101) = ( 0.2908163 0.2908163 0.5816326), wk = 0.0032258 k( 102) = ( 0.2831633 0.2831633 0.5663265), wk = 0.0032258 k( 103) = ( 0.2755102 0.2755102 0.5510204), wk = 0.0032258 k( 104) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0032258 k( 105) = ( 0.2602041 0.2602041 0.5204082), wk = 0.0032258 k( 106) = ( 0.2525510 0.2525510 0.5051020), wk = 0.0032258 k( 107) = ( 0.2448980 0.2448980 0.4897959), wk = 0.0032258 k( 108) = ( 0.2372449 0.2372449 0.4744898), wk = 0.0032258 k( 109) = ( 0.2295918 0.2295918 0.4591837), wk = 0.0032258 k( 110) = ( 0.2219388 0.2219388 0.4438776), wk = 0.0032258 k( 111) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0032258 k( 112) = ( 0.2066327 0.2066327 0.4132653), wk = 0.0032258 k( 113) = ( 0.1989796 0.1989796 0.3979592), wk = 0.0032258 k( 114) = ( 0.1913265 0.1913265 0.3826531), wk = 0.0032258 k( 115) = ( 0.1836735 0.1836735 0.3673469), wk = 0.0032258 k( 116) = ( 0.1760204 0.1760204 0.3520408), wk = 0.0032258 k( 117) = ( 0.1683673 0.1683674 0.3367347), wk = 0.0032258 k( 118) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0032258 k( 119) = ( 0.1530612 0.1530612 0.3061225), wk = 0.0032258 k( 120) = ( 0.1454082 0.1454082 0.2908163), wk = 0.0032258 k( 121) = ( 0.1377551 0.1377551 0.2755102), wk = 0.0032258 k( 122) = ( 0.1301020 0.1301020 0.2602041), wk = 0.0032258 k( 123) = ( 0.1224490 0.1224490 0.2448980), wk = 0.0032258 k( 124) = ( 0.1147959 0.1147959 0.2295918), wk = 0.0032258 k( 125) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0032258 k( 126) = ( 0.0994898 0.0994898 0.1989796), wk = 0.0032258 k( 127) = ( 0.0918367 0.0918367 0.1836735), wk = 0.0032258 k( 128) = ( 0.0841837 0.0841837 0.1683673), wk = 0.0032258 k( 129) = ( 0.0765306 0.0765306 0.1530612), wk = 0.0032258 k( 130) = ( 0.0688775 0.0688775 0.1377551), wk = 0.0032258 k( 131) = ( 0.0612245 0.0612245 0.1224490), wk = 0.0032258 k( 132) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0032258 k( 133) = ( 0.0459184 0.0459184 0.0918367), wk = 0.0032258 k( 134) = ( 0.0382653 0.0382653 0.0765306), wk = 0.0032258 k( 135) = ( 0.0306122 0.0306122 0.0612245), wk = 0.0032258 k( 136) = ( 0.0229592 0.0229592 0.0459184), wk = 0.0032258 k( 137) = ( 0.0153061 0.0153061 0.0306122), wk = 0.0032258 k( 138) = ( 0.0076531 0.0076531 0.0153061), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 141) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0032258 k( 142) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0032258 k( 143) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0032258 k( 144) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0032258 k( 145) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032258 k( 146) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0032258 k( 147) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0032258 k( 148) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0032258 k( 149) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0032258 k( 150) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032258 k( 151) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0032258 k( 152) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0032258 k( 153) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0032258 k( 154) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0032258 k( 155) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032258 k( 156) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0032258 k( 157) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0032258 k( 158) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0032258 k( 159) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0032258 k( 160) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032258 k( 161) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0032258 k( 162) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0032258 k( 163) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0032258 k( 164) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0032258 k( 165) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032258 k( 166) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0032258 k( 167) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0032258 k( 168) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0032258 k( 169) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0032258 k( 170) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032258 k( 171) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0032258 k( 172) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0032258 k( 173) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0032258 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0032258 k( 175) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032258 k( 176) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0032258 k( 177) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0032258 k( 178) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0032258 k( 179) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0032258 k( 180) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 181) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 182) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0032258 k( 183) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0032258 k( 184) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0032258 k( 185) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0032258 k( 186) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0032258 k( 187) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0032258 k( 188) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0032258 k( 189) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0032258 k( 190) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0032258 k( 191) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0032258 k( 192) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0032258 k( 193) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0032258 k( 194) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0032258 k( 195) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0032258 k( 196) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0032258 k( 197) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0032258 k( 198) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0032258 k( 199) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0032258 k( 200) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0032258 k( 201) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0032258 k( 202) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0032258 k( 203) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0032258 k( 204) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0032258 k( 205) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0032258 k( 206) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0032258 k( 207) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0032258 k( 208) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0032258 k( 209) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0032258 k( 210) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032258 k( 211) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032258 k( 212) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0032258 k( 213) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0032258 k( 214) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0032258 k( 215) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0032258 k( 216) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0032258 k( 217) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0032258 k( 218) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0032258 k( 219) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0032258 k( 220) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0032258 k( 221) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0032258 k( 222) = ( 0.5441177 0.2500000 0.7058824), wk = 0.0032258 k( 223) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0032258 k( 224) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0032258 k( 225) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0032258 k( 226) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0032258 k( 227) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0032258 k( 228) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032258 k( 229) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032258 k( 230) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0032258 k( 231) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0032258 k( 232) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0032258 k( 233) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0032258 k( 234) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0032258 k( 235) = ( 0.5000000 0.2954546 0.7045455), wk = 0.0032258 k( 236) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0032258 k( 237) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0032258 k( 238) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0032258 k( 239) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0032258 k( 240) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0032258 k( 241) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0032258 k( 242) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0032258 k( 243) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0032258 k( 244) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0032258 k( 245) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0032258 k( 246) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0032258 k( 247) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0032258 k( 248) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0032258 k( 249) = ( 0.5000000 0.4015152 0.5984848), wk = 0.0032258 k( 250) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0032258 k( 251) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0032258 k( 252) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0032258 k( 253) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0032258 k( 254) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0032258 k( 255) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0032258 k( 256) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0032258 k( 257) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0032258 k( 258) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0032258 k( 259) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0032258 k( 260) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0032258 k( 261) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0032258 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 263) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032258 k( 264) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0032258 k( 265) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0032258 k( 266) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0032258 k( 267) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0032258 k( 268) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0032258 k( 269) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0032258 k( 270) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0032258 k( 271) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0032258 k( 272) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0032258 k( 273) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0032258 k( 274) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0032258 k( 275) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0032258 k( 276) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0032258 k( 277) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0032258 k( 278) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0032258 k( 279) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0032258 k( 280) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0032258 k( 281) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0032258 k( 282) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0032258 k( 283) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0032258 k( 284) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0032258 k( 285) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0032258 k( 286) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0032258 k( 287) = ( 0.3965517 0.3965517 0.7068966), wk = 0.0032258 k( 288) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0032258 k( 289) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0032258 k( 290) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0032258 k( 291) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0032258 k( 292) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032258 k( 293) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032258 k( 294) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0032258 k( 295) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0032258 k( 296) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0032258 k( 297) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0032258 k( 298) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0032258 k( 299) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0032258 k( 300) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0032258 k( 301) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0032258 k( 302) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0032258 k( 303) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0032258 k( 304) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0032258 k( 305) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0032258 k( 306) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0032258 k( 307) = ( 0.5220588 0.0441177 0.5220588), wk = 0.0032258 k( 308) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0032258 k( 309) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0032258 k( 310) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032258 Dense grid: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 164, 26) NL pseudopotentials 0.06 Mb ( 82, 50) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 911) G-vector shells 0.00 Mb ( 266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 164, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 50, 2, 26) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./InBi.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 5.1 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.5 secs Computing kpt #: 16 total cpu time spent up to now is 5.7 secs Computing kpt #: 17 total cpu time spent up to now is 6.0 secs Computing kpt #: 18 total cpu time spent up to now is 6.2 secs Computing kpt #: 19 total cpu time spent up to now is 6.4 secs Computing kpt #: 20 total cpu time spent up to now is 6.7 secs Computing kpt #: 21 total cpu time spent up to now is 7.0 secs Computing kpt #: 22 total cpu time spent up to now is 7.3 secs Computing kpt #: 23 total cpu time spent up to now is 7.5 secs Computing kpt #: 24 total cpu time spent up to now is 7.8 secs Computing kpt #: 25 total cpu time spent up to now is 8.1 secs Computing kpt #: 26 total cpu time spent up to now is 8.3 secs Computing kpt #: 27 total cpu time spent up to now is 8.6 secs Computing kpt #: 28 total cpu time spent up to now is 8.9 secs Computing kpt #: 29 total cpu time spent up to now is 9.2 secs Computing kpt #: 30 total cpu time spent up to now is 9.5 secs Computing kpt #: 31 total cpu time spent up to now is 9.8 secs Computing kpt #: 32 total cpu time spent up to now is 10.1 secs Computing kpt #: 33 total cpu time spent up to now is 10.4 secs Computing kpt #: 34 total cpu time spent up to now is 10.8 secs Computing kpt #: 35 total cpu time spent up to now is 11.1 secs Computing kpt #: 36 total cpu time spent up to now is 11.4 secs Computing kpt #: 37 total cpu time spent up to now is 11.7 secs Computing kpt #: 38 total cpu time spent up to now is 12.0 secs Computing kpt #: 39 total cpu time spent up to now is 12.2 secs Computing kpt #: 40 total cpu time spent up to now is 12.6 secs Computing kpt #: 41 total cpu time spent up to now is 12.8 secs Computing kpt #: 42 total cpu time spent up to now is 13.1 secs Computing kpt #: 43 total cpu time spent up to now is 13.4 secs Computing kpt #: 44 total cpu time spent up to now is 13.7 secs Computing kpt #: 45 total cpu time spent up to now is 14.0 secs Computing kpt #: 46 total cpu time spent up to now is 14.2 secs Computing kpt #: 47 total cpu time spent up to now is 14.5 secs Computing kpt #: 48 total cpu time spent up to now is 14.7 secs Computing kpt #: 49 total cpu time spent up to now is 15.0 secs Computing kpt #: 50 total cpu time spent up to now is 15.3 secs Computing kpt #: 51 total cpu time spent up to now is 15.6 secs Computing kpt #: 52 total cpu time spent up to now is 15.9 secs Computing kpt #: 53 total cpu time spent up to now is 16.1 secs Computing kpt #: 54 total cpu time spent up to now is 16.4 secs Computing kpt #: 55 total cpu time spent up to now is 16.7 secs Computing kpt #: 56 total cpu time spent up to now is 17.0 secs Computing kpt #: 57 total cpu time spent up to now is 17.3 secs Computing kpt #: 58 total cpu time spent up to now is 17.6 secs Computing kpt #: 59 total cpu time spent up to now is 17.9 secs Computing kpt #: 60 total cpu time spent up to now is 18.1 secs Computing kpt #: 61 total cpu time spent up to now is 18.4 secs Computing kpt #: 62 total cpu time spent up to now is 18.7 secs Computing kpt #: 63 total cpu time spent up to now is 19.0 secs Computing kpt #: 64 total cpu time spent up to now is 19.2 secs Computing kpt #: 65 total cpu time spent up to now is 19.5 secs Computing kpt #: 66 total cpu time spent up to now is 19.8 secs Computing kpt #: 67 total cpu time spent up to now is 20.0 secs Computing kpt #: 68 total cpu time spent up to now is 20.3 secs Computing kpt #: 69 total cpu time spent up to now is 20.5 secs Computing kpt #: 70 total cpu time spent up to now is 20.7 secs Computing kpt #: 71 total cpu time spent up to now is 20.9 secs Computing kpt #: 72 total cpu time spent up to now is 21.2 secs Computing kpt #: 73 total cpu time spent up to now is 21.4 secs Computing kpt #: 74 total cpu time spent up to now is 21.6 secs Computing kpt #: 75 total cpu time spent up to now is 21.9 secs Computing kpt #: 76 total cpu time spent up to now is 22.1 secs Computing kpt #: 77 total cpu time spent up to now is 22.4 secs Computing kpt #: 78 total cpu time spent up to now is 22.7 secs Computing kpt #: 79 total cpu time spent up to now is 22.9 secs Computing kpt #: 80 total cpu time spent up to now is 23.2 secs Computing kpt #: 81 total cpu time spent up to now is 23.5 secs Computing kpt #: 82 total cpu time spent up to now is 23.7 secs Computing kpt #: 83 total cpu time spent up to now is 24.0 secs Computing kpt #: 84 total cpu time spent up to now is 24.3 secs Computing kpt #: 85 total cpu time spent up to now is 24.6 secs Computing kpt #: 86 total cpu time spent up to now is 24.9 secs Computing kpt #: 87 total cpu time spent up to now is 25.2 secs Computing kpt #: 88 total cpu time spent up to now is 25.5 secs Computing kpt #: 89 total cpu time spent up to now is 25.7 secs Computing kpt #: 90 total cpu time spent up to now is 26.0 secs Computing kpt #: 91 total cpu time spent up to now is 26.3 secs Computing kpt #: 92 total cpu time spent up to now is 26.6 secs Computing kpt #: 93 total cpu time spent up to now is 26.9 secs Computing kpt #: 94 total cpu time spent up to now is 27.2 secs Computing kpt #: 95 total cpu time spent up to now is 27.5 secs Computing kpt #: 96 total cpu time spent up to now is 27.8 secs Computing kpt #: 97 total cpu time spent up to now is 28.1 secs Computing kpt #: 98 total cpu time spent up to now is 28.3 secs Computing kpt #: 99 total cpu time spent up to now is 28.6 secs Computing kpt #: 100 total cpu time spent up to now is 28.8 secs Computing kpt #: 101 total cpu time spent up to now is 29.1 secs Computing kpt #: 102 total cpu time spent up to now is 29.4 secs Computing kpt #: 103 total cpu time spent up to now is 29.6 secs Computing kpt #: 104 total cpu time spent up to now is 29.9 secs Computing kpt #: 105 total cpu time spent up to now is 30.1 secs Computing kpt #: 106 total cpu time spent up to now is 30.3 secs Computing kpt #: 107 total cpu time spent up to now is 30.6 secs Computing kpt #: 108 total cpu time spent up to now is 30.8 secs Computing kpt #: 109 total cpu time spent up to now is 31.0 secs Computing kpt #: 110 total cpu time spent up to now is 31.3 secs Computing kpt #: 111 total cpu time spent up to now is 31.5 secs Computing kpt #: 112 total cpu time spent up to now is 31.7 secs Computing kpt #: 113 total cpu time spent up to now is 32.0 secs Computing kpt #: 114 total cpu time spent up to now is 32.2 secs Computing kpt #: 115 total cpu time spent up to now is 32.4 secs Computing kpt #: 116 total cpu time spent up to now is 32.7 secs Computing kpt #: 117 total cpu time spent up to now is 32.9 secs Computing kpt #: 118 total cpu time spent up to now is 33.1 secs Computing kpt #: 119 total cpu time spent up to now is 33.3 secs Computing kpt #: 120 total cpu time spent up to now is 33.6 secs Computing kpt #: 121 total cpu time spent up to now is 34.0 secs Computing kpt #: 122 total cpu time spent up to now is 34.4 secs Computing kpt #: 123 total cpu time spent up to now is 34.7 secs Computing kpt #: 124 total cpu time spent up to now is 34.9 secs Computing kpt #: 125 total cpu time spent up to now is 35.1 secs Computing kpt #: 126 total cpu time spent up to now is 35.4 secs Computing kpt #: 127 total cpu time spent up to now is 35.6 secs Computing kpt #: 128 total cpu time spent up to now is 35.8 secs Computing kpt #: 129 total cpu time spent up to now is 36.0 secs Computing kpt #: 130 total cpu time spent up to now is 36.2 secs Computing kpt #: 131 total cpu time spent up to now is 36.5 secs Computing kpt #: 132 total cpu time spent up to now is 36.7 secs Computing kpt #: 133 total cpu time spent up to now is 36.9 secs Computing kpt #: 134 total cpu time spent up to now is 37.1 secs Computing kpt #: 135 total cpu time spent up to now is 37.4 secs Computing kpt #: 136 total cpu time spent up to now is 37.6 secs Computing kpt #: 137 total cpu time spent up to now is 37.8 secs Computing kpt #: 138 total cpu time spent up to now is 38.0 secs Computing kpt #: 139 total cpu time spent up to now is 38.2 secs Computing kpt #: 140 total cpu time spent up to now is 38.4 secs Computing kpt #: 141 total cpu time spent up to now is 38.7 secs Computing kpt #: 142 total cpu time spent up to now is 38.9 secs Computing kpt #: 143 total cpu time spent up to now is 39.1 secs Computing kpt #: 144 total cpu time spent up to now is 39.3 secs Computing kpt #: 145 total cpu time spent up to now is 39.5 secs Computing kpt #: 146 total cpu time spent up to now is 39.8 secs Computing kpt #: 147 total cpu time spent up to now is 40.0 secs Computing kpt #: 148 total cpu time spent up to now is 40.2 secs Computing kpt #: 149 total cpu time spent up to now is 40.4 secs Computing kpt #: 150 total cpu time spent up to now is 40.7 secs Computing kpt #: 151 total cpu time spent up to now is 40.9 secs Computing kpt #: 152 total cpu time spent up to now is 41.1 secs Computing kpt #: 153 total cpu time spent up to now is 41.3 secs Computing kpt #: 154 total cpu time spent up to now is 41.5 secs Computing kpt #: 155 total cpu time spent up to now is 41.8 secs Computing kpt #: 156 total cpu time spent up to now is 42.0 secs Computing kpt #: 157 total cpu time spent up to now is 42.2 secs Computing kpt #: 158 total cpu time spent up to now is 42.4 secs Computing kpt #: 159 total cpu time spent up to now is 42.7 secs Computing kpt #: 160 total cpu time spent up to now is 43.1 secs Computing kpt #: 161 total cpu time spent up to now is 43.4 secs Computing kpt #: 162 total cpu time spent up to now is 43.8 secs Computing kpt #: 163 total cpu time spent up to now is 44.0 secs Computing kpt #: 164 total cpu time spent up to now is 44.3 secs Computing kpt #: 165 total cpu time spent up to now is 44.6 secs Computing kpt #: 166 total cpu time spent up to now is 44.8 secs Computing kpt #: 167 total cpu time spent up to now is 45.1 secs Computing kpt #: 168 total cpu time spent up to now is 45.4 secs Computing kpt #: 169 total cpu time spent up to now is 45.7 secs Computing kpt #: 170 total cpu time spent up to now is 45.9 secs Computing kpt #: 171 total cpu time spent up to now is 46.2 secs Computing kpt #: 172 total cpu time spent up to now is 46.5 secs Computing kpt #: 173 total cpu time spent up to now is 46.8 secs Computing kpt #: 174 total cpu time spent up to now is 47.1 secs Computing kpt #: 175 total cpu time spent up to now is 47.4 secs Computing kpt #: 176 total cpu time spent up to now is 47.7 secs Computing kpt #: 177 total cpu time spent up to now is 48.0 secs Computing kpt #: 178 total cpu time spent up to now is 48.3 secs Computing kpt #: 179 total cpu time spent up to now is 48.6 secs Computing kpt #: 180 total cpu time spent up to now is 48.9 secs Computing kpt #: 181 total cpu time spent up to now is 49.1 secs Computing kpt #: 182 total cpu time spent up to now is 49.4 secs Computing kpt #: 183 total cpu time spent up to now is 49.7 secs Computing kpt #: 184 total cpu time spent up to now is 50.0 secs Computing kpt #: 185 total cpu time spent up to now is 50.3 secs Computing kpt #: 186 total cpu time spent up to now is 50.6 secs Computing kpt #: 187 total cpu time spent up to now is 50.9 secs Computing kpt #: 188 total cpu time spent up to now is 51.2 secs Computing kpt #: 189 total cpu time spent up to now is 51.5 secs Computing kpt #: 190 total cpu time spent up to now is 51.8 secs Computing kpt #: 191 total cpu time spent up to now is 52.1 secs Computing kpt #: 192 total cpu time spent up to now is 52.3 secs Computing kpt #: 193 total cpu time spent up to now is 52.6 secs Computing kpt #: 194 total cpu time spent up to now is 52.9 secs Computing kpt #: 195 total cpu time spent up to now is 53.2 secs Computing kpt #: 196 total cpu time spent up to now is 53.5 secs Computing kpt #: 197 total cpu time spent up to now is 53.7 secs Computing kpt #: 198 total cpu time spent up to now is 54.0 secs Computing kpt #: 199 total cpu time spent up to now is 54.3 secs Computing kpt #: 200 total cpu time spent up to now is 54.6 secs Computing kpt #: 201 total cpu time spent up to now is 54.8 secs Computing kpt #: 202 total cpu time spent up to now is 55.1 secs Computing kpt #: 203 total cpu time spent up to now is 55.4 secs Computing kpt #: 204 total cpu time spent up to now is 55.7 secs Computing kpt #: 205 total cpu time spent up to now is 55.9 secs Computing kpt #: 206 total cpu time spent up to now is 56.2 secs Computing kpt #: 207 total cpu time spent up to now is 56.5 secs Computing kpt #: 208 total cpu time spent up to now is 56.8 secs Computing kpt #: 209 total cpu time spent up to now is 57.1 secs Computing kpt #: 210 total cpu time spent up to now is 57.3 secs Computing kpt #: 211 total cpu time spent up to now is 57.6 secs Computing kpt #: 212 total cpu time spent up to now is 57.9 secs Computing kpt #: 213 total cpu time spent up to now is 58.2 secs Computing kpt #: 214 total cpu time spent up to now is 58.5 secs Computing kpt #: 215 total cpu time spent up to now is 58.8 secs Computing kpt #: 216 total cpu time spent up to now is 59.0 secs Computing kpt #: 217 total cpu time spent up to now is 59.3 secs Computing kpt #: 218 total cpu time spent up to now is 59.6 secs Computing kpt #: 219 total cpu time spent up to now is 59.9 secs Computing kpt #: 220 total cpu time spent up to now is 60.1 secs Computing kpt #: 221 total cpu time spent up to now is 60.4 secs Computing kpt #: 222 total cpu time spent up to now is 60.7 secs Computing kpt #: 223 total cpu time spent up to now is 61.0 secs Computing kpt #: 224 total cpu time spent up to now is 61.2 secs Computing kpt #: 225 total cpu time spent up to now is 61.5 secs Computing kpt #: 226 total cpu time spent up to now is 61.7 secs Computing kpt #: 227 total cpu time spent up to now is 61.9 secs Computing kpt #: 228 total cpu time spent up to now is 62.2 secs Computing kpt #: 229 total cpu time spent up to now is 62.4 secs Computing kpt #: 230 total cpu time spent up to now is 62.6 secs Computing kpt #: 231 total cpu time spent up to now is 62.9 secs Computing kpt #: 232 total cpu time spent up to now is 63.1 secs Computing kpt #: 233 total cpu time spent up to now is 63.4 secs Computing kpt #: 234 total cpu time spent up to now is 63.6 secs Computing kpt #: 235 total cpu time spent up to now is 63.9 secs Computing kpt #: 236 total cpu time spent up to now is 64.2 secs Computing kpt #: 237 total cpu time spent up to now is 64.5 secs Computing kpt #: 238 total cpu time spent up to now is 64.7 secs Computing kpt #: 239 total cpu time spent up to now is 65.0 secs Computing kpt #: 240 total cpu time spent up to now is 65.3 secs Computing kpt #: 241 total cpu time spent up to now is 65.6 secs Computing kpt #: 242 total cpu time spent up to now is 65.9 secs Computing kpt #: 243 total cpu time spent up to now is 66.2 secs Computing kpt #: 244 total cpu time spent up to now is 66.4 secs Computing kpt #: 245 total cpu time spent up to now is 66.7 secs Computing kpt #: 246 total cpu time spent up to now is 67.0 secs Computing kpt #: 247 total cpu time spent up to now is 67.4 secs Computing kpt #: 248 total cpu time spent up to now is 67.6 secs Computing kpt #: 249 total cpu time spent up to now is 67.9 secs Computing kpt #: 250 total cpu time spent up to now is 68.2 secs Computing kpt #: 251 total cpu time spent up to now is 68.5 secs Computing kpt #: 252 total cpu time spent up to now is 68.8 secs Computing kpt #: 253 total cpu time spent up to now is 69.1 secs Computing kpt #: 254 total cpu time spent up to now is 69.4 secs Computing kpt #: 255 total cpu time spent up to now is 69.7 secs Computing kpt #: 256 total cpu time spent up to now is 70.0 secs Computing kpt #: 257 total cpu time spent up to now is 70.3 secs Computing kpt #: 258 total cpu time spent up to now is 70.6 secs Computing kpt #: 259 total cpu time spent up to now is 70.9 secs Computing kpt #: 260 total cpu time spent up to now is 71.1 secs Computing kpt #: 261 total cpu time spent up to now is 71.4 secs Computing kpt #: 262 total cpu time spent up to now is 71.7 secs Computing kpt #: 263 total cpu time spent up to now is 72.0 secs Computing kpt #: 264 total cpu time spent up to now is 72.3 secs Computing kpt #: 265 total cpu time spent up to now is 72.6 secs Computing kpt #: 266 total cpu time spent up to now is 72.9 secs Computing kpt #: 267 total cpu time spent up to now is 73.2 secs Computing kpt #: 268 total cpu time spent up to now is 73.4 secs Computing kpt #: 269 total cpu time spent up to now is 73.7 secs Computing kpt #: 270 total cpu time spent up to now is 74.0 secs Computing kpt #: 271 total cpu time spent up to now is 74.3 secs Computing kpt #: 272 total cpu time spent up to now is 74.6 secs Computing kpt #: 273 total cpu time spent up to now is 74.9 secs Computing kpt #: 274 total cpu time spent up to now is 75.2 secs Computing kpt #: 275 total cpu time spent up to now is 75.5 secs Computing kpt #: 276 total cpu time spent up to now is 75.8 secs Computing kpt #: 277 total cpu time spent up to now is 76.0 secs Computing kpt #: 278 total cpu time spent up to now is 76.3 secs Computing kpt #: 279 total cpu time spent up to now is 76.6 secs Computing kpt #: 280 total cpu time spent up to now is 76.9 secs Computing kpt #: 281 total cpu time spent up to now is 77.1 secs Computing kpt #: 282 total cpu time spent up to now is 77.4 secs Computing kpt #: 283 total cpu time spent up to now is 77.7 secs Computing kpt #: 284 total cpu time spent up to now is 78.0 secs Computing kpt #: 285 total cpu time spent up to now is 78.2 secs Computing kpt #: 286 total cpu time spent up to now is 78.5 secs Computing kpt #: 287 total cpu time spent up to now is 78.8 secs Computing kpt #: 288 total cpu time spent up to now is 79.1 secs Computing kpt #: 289 total cpu time spent up to now is 79.4 secs Computing kpt #: 290 total cpu time spent up to now is 79.6 secs Computing kpt #: 291 total cpu time spent up to now is 79.9 secs Computing kpt #: 292 total cpu time spent up to now is 80.2 secs Computing kpt #: 293 total cpu time spent up to now is 80.5 secs Computing kpt #: 294 total cpu time spent up to now is 80.8 secs Computing kpt #: 295 total cpu time spent up to now is 81.0 secs Computing kpt #: 296 total cpu time spent up to now is 81.3 secs Computing kpt #: 297 total cpu time spent up to now is 81.6 secs Computing kpt #: 298 total cpu time spent up to now is 81.9 secs Computing kpt #: 299 total cpu time spent up to now is 82.1 secs Computing kpt #: 300 total cpu time spent up to now is 82.4 secs Computing kpt #: 301 total cpu time spent up to now is 82.7 secs Computing kpt #: 302 total cpu time spent up to now is 83.0 secs Computing kpt #: 303 total cpu time spent up to now is 83.2 secs Computing kpt #: 304 total cpu time spent up to now is 83.5 secs Computing kpt #: 305 total cpu time spent up to now is 83.8 secs Computing kpt #: 306 total cpu time spent up to now is 84.1 secs Computing kpt #: 307 total cpu time spent up to now is 84.3 secs Computing kpt #: 308 total cpu time spent up to now is 84.6 secs Computing kpt #: 309 total cpu time spent up to now is 84.9 secs Computing kpt #: 310 total cpu time spent up to now is 85.1 secs ethr = 5.56E-11, avg # of iterations = 23.5 total cpu time spent up to now is 85.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -10.3113 -10.3113 -10.3112 -10.3112 -9.4887 -9.4887 -9.4485 -9.4485 -9.4485 -9.4485 -6.4883 -6.4883 2.7701 2.7701 3.2927 3.2927 5.4076 5.4076 5.4076 5.4076 7.2762 7.2762 7.7837 7.7837 7.7837 7.7837 k = 0.0109-0.0063 0.0089 ( 2421 PWs) bands (ev): -10.3114 -10.3114 -10.3111 -10.3111 -9.4887 -9.4887 -9.4486 -9.4486 -9.4483 -9.4483 -6.4873 -6.4873 2.7546 2.7546 3.3012 3.3012 5.4006 5.4006 5.4111 5.4111 7.2804 7.2804 7.7813 7.7813 7.7891 7.7891 k = 0.0217-0.0126 0.0177 ( 2421 PWs) bands (ev): -10.3115 -10.3115 -10.3110 -10.3110 -9.4887 -9.4887 -9.4487 -9.4487 -9.4482 -9.4482 -6.4842 -6.4842 2.7113 2.7113 3.3236 3.3236 5.3799 5.3799 5.4217 5.4217 7.2918 7.2918 7.7757 7.7757 7.8052 7.8052 k = 0.0326-0.0188 0.0266 ( 2421 PWs) bands (ev): -10.3117 -10.3117 -10.3109 -10.3109 -9.4888 -9.4888 -9.4489 -9.4489 -9.4481 -9.4481 -6.4791 -6.4791 2.6472 2.6472 3.3529 3.3529 5.3466 5.3466 5.4394 5.4394 7.3062 7.3062 7.7708 7.7708 7.8318 7.8318 k = 0.0435-0.0251 0.0355 ( 2417 PWs) bands (ev): -10.3119 -10.3119 -10.3108 -10.3108 -9.4888 -9.4888 -9.4491 -9.4491 -9.4481 -9.4481 -6.4719 -6.4719 2.5688 2.5688 3.3827 3.3827 5.3022 5.3022 5.4644 5.4644 7.3174 7.3174 7.7728 7.7728 7.8686 7.8686 k = 0.0543-0.0314 0.0444 ( 2417 PWs) bands (ev): -10.3122 -10.3122 -10.3107 -10.3107 -9.4889 -9.4889 -9.4493 -9.4493 -9.4480 -9.4480 -6.4627 -6.4627 2.4803 2.4803 3.4089 3.4089 5.2484 5.2484 5.4970 5.4970 7.3179 7.3179 7.7892 7.7892 7.9152 7.9152 k = 0.0652-0.0377 0.0532 ( 2397 PWs) bands (ev): -10.3125 -10.3125 -10.3105 -10.3105 -9.4891 -9.4891 -9.4495 -9.4495 -9.4479 -9.4479 -6.4514 -6.4514 2.3848 2.3848 3.4287 3.4287 5.1870 5.1870 5.5370 5.5370 7.3026 7.3026 7.8247 7.8247 7.9714 7.9714 k = 0.0761-0.0439 0.0621 ( 2389 PWs) bands (ev): -10.3128 -10.3128 -10.3104 -10.3104 -9.4892 -9.4892 -9.4497 -9.4497 -9.4479 -9.4479 -6.4382 -6.4382 2.2843 2.2843 3.4410 3.4410 5.1195 5.1195 5.5841 5.5841 7.2714 7.2714 7.8794 7.8794 8.0367 8.0367 k = 0.0870-0.0502 0.0710 ( 2389 PWs) bands (ev): -10.3132 -10.3132 -10.3102 -10.3102 -9.4894 -9.4894 -9.4500 -9.4500 -9.4478 -9.4478 -6.4231 -6.4231 2.1800 2.1800 3.4451 3.4451 5.0474 5.0474 5.6380 5.6380 7.2276 7.2276 7.9497 7.9497 8.1105 8.1105 k = 0.0978-0.0565 0.0799 ( 2381 PWs) bands (ev): -10.3136 -10.3136 -10.3100 -10.3100 -9.4897 -9.4897 -9.4502 -9.4502 -9.4478 -9.4478 -6.4060 -6.4060 2.0730 2.0730 3.4411 3.4411 4.9719 4.9719 5.6978 5.6978 7.1750 7.1750 8.0316 8.0316 8.1927 8.1927 k = 0.1087-0.0628 0.0887 ( 2389 PWs) bands (ev): -10.3140 -10.3140 -10.3098 -10.3098 -9.4899 -9.4899 -9.4504 -9.4504 -9.4478 -9.4478 -6.3871 -6.3871 1.9639 1.9639 3.4294 3.4294 4.8940 4.8940 5.7625 5.7625 7.1169 7.1169 8.1218 8.1218 8.2827 8.2827 k = 0.1196-0.0690 0.0976 ( 2389 PWs) bands (ev): -10.3145 -10.3145 -10.3096 -10.3096 -9.4903 -9.4903 -9.4506 -9.4506 -9.4477 -9.4477 -6.3664 -6.3664 1.8534 1.8534 3.4107 3.4107 4.8146 4.8146 5.8309 5.8309 7.0555 7.0555 8.2176 8.2176 8.3801 8.3801 k = 0.1304-0.0753 0.1065 ( 2389 PWs) bands (ev): -10.3151 -10.3151 -10.3094 -10.3094 -9.4906 -9.4906 -9.4507 -9.4507 -9.4477 -9.4477 -6.3438 -6.3438 1.7419 1.7419 3.3857 3.3857 4.7343 4.7343 5.9017 5.9017 6.9927 6.9927 8.3175 8.3175 8.4842 8.4842 k = 0.1413-0.0816 0.1154 ( 2385 PWs) bands (ev): -10.3156 -10.3156 -10.3091 -10.3091 -9.4911 -9.4911 -9.4509 -9.4509 -9.4477 -9.4477 -6.3195 -6.3195 1.6299 1.6299 3.3554 3.3554 4.6538 4.6538 5.9733 5.9733 6.9298 6.9298 8.4203 8.4203 8.5943 8.5943 k = 0.1522-0.0879 0.1242 ( 2385 PWs) bands (ev): -10.3162 -10.3162 -10.3088 -10.3088 -9.4916 -9.4916 -9.4510 -9.4510 -9.4476 -9.4476 -6.2936 -6.2936 1.5176 1.5176 3.3206 3.3206 4.5734 4.5734 6.0442 6.0442 6.8680 6.8680 8.5251 8.5251 8.7097 8.7097 k = 0.1630-0.0941 0.1331 ( 2397 PWs) bands (ev): -10.3169 -10.3169 -10.3086 -10.3086 -9.4921 -9.4921 -9.4510 -9.4510 -9.4476 -9.4476 -6.2661 -6.2661 1.4053 1.4053 3.2819 3.2819 4.4936 4.4936 6.1124 6.1124 6.8084 6.8084 8.6316 8.6316 8.8297 8.8297 k = 0.1739-0.1004 0.1420 ( 2397 PWs) bands (ev): -10.3175 -10.3175 -10.3083 -10.3083 -9.4927 -9.4927 -9.4510 -9.4510 -9.4476 -9.4476 -6.2370 -6.2370 1.2933 1.2933 3.2403 3.2403 4.4147 4.4147 6.1758 6.1758 6.7527 6.7527 8.7390 8.7390 8.9534 8.9534 k = 0.1848-0.1067 0.1509 ( 2397 PWs) bands (ev): -10.3182 -10.3182 -10.3080 -10.3080 -9.4933 -9.4933 -9.4510 -9.4510 -9.4476 -9.4476 -6.2064 -6.2064 1.1819 1.1819 3.1964 3.1964 4.3370 4.3370 6.2314 6.2314 6.7025 6.7025 8.8469 8.8469 9.0803 9.0803 k = 0.1957-0.1130 0.1597 ( 2397 PWs) bands (ev): -10.3189 -10.3189 -10.3077 -10.3077 -9.4940 -9.4940 -9.4509 -9.4509 -9.4475 -9.4475 -6.1745 -6.1745 1.0712 1.0712 3.1507 3.1507 4.2607 4.2607 6.2753 6.2753 6.6610 6.6610 8.9548 8.9548 9.2097 9.2097 k = 0.2065-0.1192 0.1686 ( 2409 PWs) bands (ev): -10.3196 -10.3196 -10.3074 -10.3074 -9.4948 -9.4948 -9.4508 -9.4508 -9.4475 -9.4475 -6.1413 -6.1413 0.9614 0.9614 3.1037 3.1037 4.1861 4.1861 6.3028 6.3028 6.6320 6.6320 9.0618 9.0618 9.3414 9.3414 k = 0.2174-0.1255 0.1775 ( 2409 PWs) bands (ev): -10.3204 -10.3204 -10.3071 -10.3071 -9.4956 -9.4956 -9.4506 -9.4506 -9.4475 -9.4475 -6.1069 -6.1069 0.8527 0.8527 3.0561 3.0561 4.1132 4.1132 6.3100 6.3100 6.6185 6.6185 9.1673 9.1673 9.4747 9.4747 k = 0.2283-0.1318 0.1864 ( 2417 PWs) bands (ev): -10.3211 -10.3211 -10.3068 -10.3068 -9.4964 -9.4964 -9.4504 -9.4504 -9.4475 -9.4475 -6.0714 -6.0714 0.7453 0.7453 3.0080 3.0080 4.0423 4.0423 6.2979 6.2979 6.6188 6.6188 9.2705 9.2705 9.6095 9.6095 k = 0.2391-0.1381 0.1952 ( 2413 PWs) bands (ev): -10.3219 -10.3219 -10.3064 -10.3064 -9.4972 -9.4972 -9.4501 -9.4501 -9.4474 -9.4474 -6.0349 -6.0349 0.6395 0.6395 2.9600 2.9600 3.9734 3.9734 6.2723 6.2723 6.6264 6.6264 9.3709 9.3709 9.7454 9.7454 k = 0.2500-0.1443 0.2041 ( 2413 PWs) bands (ev): -10.3226 -10.3226 -10.3061 -10.3061 -9.4981 -9.4981 -9.4498 -9.4498 -9.4474 -9.4474 -5.9976 -5.9976 0.5353 0.5353 2.9124 2.9124 3.9068 3.9068 6.2396 6.2396 6.6349 6.6349 9.4681 9.4681 9.8821 9.8821 k = 0.2609-0.1506 0.2130 ( 2413 PWs) bands (ev): -10.3234 -10.3234 -10.3058 -10.3058 -9.4990 -9.4990 -9.4495 -9.4495 -9.4474 -9.4474 -5.9596 -5.9596 0.4329 0.4329 2.8654 2.8654 3.8424 3.8424 6.2038 6.2038 6.6401 6.6401 9.5622 9.5622 10.0195 10.0195 k = 0.2717-0.1569 0.2219 ( 2417 PWs) bands (ev): -10.3241 -10.3241 -10.3055 -10.3055 -9.4999 -9.4999 -9.4492 -9.4492 -9.4473 -9.4473 -5.9210 -5.9210 0.3326 0.3326 2.8192 2.8192 3.7804 3.7804 6.1673 6.1673 6.6398 6.6398 9.6538 9.6538 10.1571 10.1571 k = 0.2826-0.1632 0.2307 ( 2417 PWs) bands (ev): -10.3248 -10.3248 -10.3052 -10.3052 -9.5008 -9.5008 -9.4488 -9.4488 -9.4473 -9.4473 -5.8820 -5.8820 0.2346 0.2346 2.7742 2.7742 3.7209 3.7209 6.1316 6.1316 6.6332 6.6332 9.7439 9.7439 10.2950 10.2950 k = 0.2935-0.1694 0.2396 ( 2397 PWs) bands (ev): -10.3256 -10.3256 -10.3049 -10.3049 -9.5017 -9.5017 -9.4484 -9.4484 -9.4472 -9.4472 -5.8427 -5.8427 0.1390 0.1390 2.7304 2.7304 3.6639 3.6639 6.0975 6.0975 6.6202 6.6202 9.8337 9.8337 10.4327 10.4327 k = 0.3043-0.1757 0.2485 ( 2397 PWs) bands (ev): -10.3263 -10.3263 -10.3046 -10.3046 -9.5026 -9.5026 -9.4481 -9.4481 -9.4471 -9.4471 -5.8034 -5.8034 0.0460 0.0460 2.6881 2.6881 3.6095 3.6095 6.0653 6.0653 6.6011 6.6011 9.9242 9.9242 10.5701 10.5701 k = 0.3152-0.1820 0.2574 ( 2397 PWs) bands (ev): -10.3270 -10.3270 -10.3043 -10.3043 -9.5034 -9.5034 -9.4478 -9.4478 -9.4469 -9.4469 -5.7642 -5.7642 -0.0441 -0.0441 2.6473 2.6473 3.5577 3.5577 6.0356 6.0356 6.5766 6.5766 10.0160 10.0160 10.7069 10.7069 k = 0.3261-0.1883 0.2662 ( 2397 PWs) bands (ev): -10.3277 -10.3277 -10.3040 -10.3040 -9.5043 -9.5043 -9.4476 -9.4476 -9.4466 -9.4466 -5.7253 -5.7253 -0.1311 -0.1311 2.6084 2.6084 3.5087 3.5087 6.0084 6.0084 6.5474 6.5474 10.1096 10.1096 10.8429 10.8429 k = 0.3370-0.1945 0.2751 ( 2397 PWs) bands (ev): -10.3283 -10.3283 -10.3037 -10.3037 -9.5051 -9.5051 -9.4475 -9.4475 -9.4462 -9.4462 -5.6870 -5.6870 -0.2147 -0.2147 2.5712 2.5712 3.4624 3.4624 5.9839 5.9839 6.5145 6.5145 10.2050 10.2050 10.9776 10.9776 k = 0.3478-0.2008 0.2840 ( 2397 PWs) bands (ev): -10.3290 -10.3290 -10.3034 -10.3034 -9.5059 -9.5059 -9.4475 -9.4475 -9.4458 -9.4458 -5.6494 -5.6494 -0.2948 -0.2948 2.5361 2.5361 3.4190 3.4190 5.9623 5.9623 6.4787 6.4787 10.3019 10.3019 11.1109 11.1109 k = 0.3587-0.2071 0.2929 ( 2397 PWs) bands (ev): -10.3296 -10.3296 -10.3032 -10.3032 -9.5067 -9.5067 -9.4474 -9.4474 -9.4454 -9.4454 -5.6129 -5.6129 -0.3710 -0.3710 2.5030 2.5030 3.3783 3.3783 5.9436 5.9436 6.4406 6.4406 10.3998 10.3998 11.2421 11.2421 k = 0.3696-0.2134 0.3017 ( 2397 PWs) bands (ev): -10.3301 -10.3301 -10.3029 -10.3029 -9.5074 -9.5074 -9.4474 -9.4474 -9.4450 -9.4450 -5.5776 -5.5776 -0.4431 -0.4431 2.4721 2.4721 3.3406 3.3406 5.9279 5.9279 6.4011 6.4011 10.4981 10.4981 11.3708 11.3708 k = 0.3804-0.2196 0.3106 ( 2393 PWs) bands (ev): -10.3307 -10.3307 -10.3027 -10.3027 -9.5081 -9.5081 -9.4473 -9.4473 -9.4446 -9.4446 -5.5437 -5.5437 -0.5108 -0.5108 2.4434 2.4434 3.3057 3.3057 5.9151 5.9151 6.3609 6.3609 10.5960 10.5960 11.4963 11.4963 k = 0.3913-0.2259 0.3195 ( 2401 PWs) bands (ev): -10.3311 -10.3311 -10.3025 -10.3025 -9.5087 -9.5087 -9.4473 -9.4473 -9.4443 -9.4443 -5.5117 -5.5117 -0.5739 -0.5739 2.4169 2.4169 3.2738 3.2738 5.9055 5.9055 6.3204 6.3204 10.6923 10.6923 11.6179 11.6179 k = 0.4022-0.2322 0.3284 ( 2401 PWs) bands (ev): -10.3316 -10.3316 -10.3023 -10.3023 -9.5093 -9.5093 -9.4473 -9.4473 -9.4439 -9.4439 -5.4817 -5.4817 -0.6320 -0.6320 2.3929 2.3929 3.2449 3.2449 5.8988 5.8988 6.2803 6.2803 10.7862 10.7862 11.7347 11.7347 k = 0.4130-0.2385 0.3372 ( 2394 PWs) bands (ev): -10.3320 -10.3320 -10.3021 -10.3021 -9.5098 -9.5098 -9.4472 -9.4472 -9.4436 -9.4436 -5.4539 -5.4539 -0.6850 -0.6850 2.3712 2.3712 3.2190 3.2190 5.8952 5.8952 6.2411 6.2411 10.8763 10.8763 11.8456 11.8456 k = 0.4239-0.2447 0.3461 ( 2394 PWs) bands (ev): -10.3324 -10.3324 -10.3020 -10.3020 -9.5103 -9.5103 -9.4472 -9.4472 -9.4433 -9.4433 -5.4287 -5.4287 -0.7324 -0.7324 2.3520 2.3520 3.1960 3.1960 5.8946 5.8946 6.2030 6.2030 10.9614 10.9614 11.9494 11.9494 k = 0.4348-0.2510 0.3550 ( 2398 PWs) bands (ev): -10.3327 -10.3327 -10.3018 -10.3018 -9.5107 -9.5107 -9.4472 -9.4472 -9.4431 -9.4431 -5.4063 -5.4063 -0.7741 -0.7741 2.3353 2.3353 3.1761 3.1761 5.8969 5.8969 6.1666 6.1666 11.0399 11.0399 12.0445 12.0445 k = 0.4457-0.2573 0.3639 ( 2382 PWs) bands (ev): -10.3330 -10.3330 -10.3017 -10.3017 -9.5110 -9.5110 -9.4472 -9.4472 -9.4428 -9.4428 -5.3868 -5.3868 -0.8099 -0.8099 2.3211 2.3211 3.1592 3.1592 5.9020 5.9020 6.1322 6.1322 11.1103 11.1103 12.1293 12.1293 k = 0.4565-0.2636 0.3727 ( 2390 PWs) bands (ev): -10.3332 -10.3332 -10.3016 -10.3016 -9.5113 -9.5113 -9.4472 -9.4472 -9.4426 -9.4426 -5.3706 -5.3706 -0.8395 -0.8395 2.3094 2.3094 3.1454 3.1454 5.9098 5.9098 6.1002 6.1002 11.1709 11.1709 12.2020 12.2020 k = 0.4674-0.2698 0.3816 ( 2390 PWs) bands (ev): -10.3334 -10.3334 -10.3016 -10.3016 -9.5115 -9.5115 -9.4472 -9.4472 -9.4425 -9.4425 -5.3579 -5.3579 -0.8627 -0.8627 2.3003 2.3003 3.1346 3.1346 5.9198 5.9198 6.0711 6.0711 11.2202 11.2202 12.2610 12.2610 k = 0.4783-0.2761 0.3905 ( 2398 PWs) bands (ev): -10.3335 -10.3335 -10.3015 -10.3015 -9.5117 -9.5117 -9.4472 -9.4472 -9.4424 -9.4424 -5.3487 -5.3487 -0.8794 -0.8794 2.2938 2.2938 3.1269 3.1269 5.9313 5.9313 6.0460 6.0460 11.2566 11.2566 12.3045 12.3045 k = 0.4891-0.2824 0.3994 ( 2398 PWs) bands (ev): -10.3336 -10.3336 -10.3015 -10.3015 -9.5118 -9.5118 -9.4472 -9.4472 -9.4423 -9.4423 -5.3431 -5.3431 -0.8894 -0.8894 2.2899 2.2899 3.1223 3.1223 5.9419 5.9419 6.0272 6.0272 11.2790 11.2790 12.3312 12.3312 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -10.3336 -10.3336 -10.3015 -10.3015 -9.5118 -9.5118 -9.4472 -9.4472 -9.4423 -9.4423 -5.3412 -5.3412 -0.8928 -0.8928 2.2886 2.2886 3.1208 3.1208 5.9467 5.9467 6.0195 6.0195 11.2866 11.2866 12.3402 12.3402 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -10.3336 -10.3336 -10.3015 -10.3015 -9.5118 -9.5118 -9.4472 -9.4472 -9.4423 -9.4423 -5.3412 -5.3412 -0.8928 -0.8928 2.2886 2.2886 3.1208 3.1208 5.9467 5.9467 6.0195 6.0195 11.2866 11.2866 12.3402 12.3402 k = 0.5000-0.2761 0.4171 ( 2410 PWs) bands (ev): -10.3346 -10.3327 -10.3017 -10.3013 -9.5136 -9.5100 -9.4475 -9.4468 -9.4428 -9.4418 -5.3412 -5.3412 -0.9028 -0.8820 2.2546 2.3189 3.1124 3.1234 5.9446 5.9582 5.9975 6.0558 11.2474 11.3117 12.2977 12.3506 k = 0.5000-0.2636 0.4260 ( 2406 PWs) bands (ev): -10.3355 -10.3317 -10.3018 -10.3010 -9.5154 -9.5082 -9.4478 -9.4465 -9.4434 -9.4414 -5.3411 -5.3409 -0.9120 -0.8703 2.2172 2.3453 3.0986 3.1202 5.9463 5.9811 5.9955 6.1039 11.1954 11.3212 12.2260 12.3295 k = 0.5000-0.2510 0.4349 ( 2406 PWs) bands (ev): -10.3365 -10.3308 -10.3020 -10.3008 -9.5171 -9.5064 -9.4482 -9.4462 -9.4440 -9.4410 -5.3408 -5.3406 -0.9203 -0.8579 2.1769 2.3678 3.0798 3.1113 5.9489 6.0158 6.0164 6.1626 11.1315 11.3131 12.1294 12.2798 k = 0.5000-0.2385 0.4437 ( 2402 PWs) bands (ev): -10.3374 -10.3299 -10.3022 -10.3006 -9.5188 -9.5045 -9.4485 -9.4458 -9.4447 -9.4406 -5.3405 -5.3402 -0.9278 -0.8447 2.1340 2.3862 3.0566 3.0970 5.9573 6.0547 6.0619 6.2311 11.0566 11.2853 12.0126 12.2063 k = 0.5000-0.2259 0.4526 ( 2402 PWs) bands (ev): -10.3383 -10.3290 -10.3023 -10.3004 -9.5204 -9.5027 -9.4488 -9.4455 -9.4454 -9.4403 -5.3400 -5.3397 -0.9345 -0.8308 2.0891 2.4007 3.0297 3.0777 5.9746 6.1066 6.1191 6.3089 10.9715 11.2362 11.8800 12.1129 k = 0.5000-0.2134 0.4615 ( 2402 PWs) bands (ev): -10.3392 -10.3282 -10.3024 -10.3001 -9.5220 -9.5008 -9.4491 -9.4461 -9.4452 -9.4399 -5.3395 -5.3391 -0.9404 -0.8164 2.0426 2.4115 2.9999 3.0542 6.0015 6.1704 6.1867 6.3952 10.8768 11.1646 11.7352 12.0020 k = 0.5000-0.2008 0.4704 ( 2394 PWs) bands (ev): -10.3401 -10.3274 -10.3025 -10.2999 -9.5236 -9.4990 -9.4494 -9.4469 -9.4449 -9.4397 -5.3388 -5.3384 -0.9456 -0.8014 1.9951 2.4190 2.9680 3.0271 6.0378 6.2449 6.2640 6.4895 10.7734 11.0712 11.5811 11.8752 k = 0.5000-0.1883 0.4792 ( 2394 PWs) bands (ev): -10.3409 -10.3266 -10.3025 -10.2997 -9.5251 -9.4972 -9.4497 -9.4477 -9.4445 -9.4394 -5.3382 -5.3377 -0.9501 -0.7860 1.9471 2.4235 2.9346 2.9970 6.0830 6.3292 6.3505 6.5912 10.6622 10.9578 11.4203 11.7342 k = 0.5000-0.1757 0.4881 ( 2388 PWs) bands (ev): -10.3417 -10.3259 -10.3026 -10.2995 -9.5265 -9.4953 -9.4500 -9.4486 -9.4442 -9.4392 -5.3374 -5.3369 -0.9539 -0.7703 1.8991 2.4254 2.9005 2.9649 6.1366 6.4224 6.4454 6.6996 10.5440 10.8272 11.2549 11.5811 k = 0.5000-0.1632 0.4970 ( 2384 PWs) bands (ev): -10.3425 -10.3253 -10.3026 -10.2992 -9.5279 -9.4935 -9.4502 -9.4495 -9.4440 -9.4390 -5.3366 -5.3361 -0.9571 -0.7544 1.8516 2.4252 2.8664 2.9313 6.1976 6.5236 6.5483 6.8141 10.4197 10.6827 11.0866 11.4187 k = 0.5000-0.1506 0.5059 ( 2388 PWs) bands (ev): -10.3432 -10.3247 -10.3026 -10.2990 -9.5291 -9.4918 -9.4505 -9.4504 -9.4437 -9.4388 -5.3359 -5.3352 -0.9597 -0.7385 1.8052 2.4234 2.8327 2.8970 6.2651 6.6320 6.6584 6.9342 10.2905 10.5275 10.9172 11.2496 k = 0.5000-0.1381 0.5147 ( 2394 PWs) bands (ev): -10.3439 -10.3241 -10.3026 -10.2989 -9.5304 -9.4900 -9.4514 -9.4507 -9.4434 -9.4387 -5.3351 -5.3344 -0.9619 -0.7228 1.7603 2.4204 2.8001 2.8626 6.3380 6.7469 6.7752 7.0592 10.1572 10.3641 10.7481 11.0761 k = 0.5000-0.1255 0.5236 ( 2394 PWs) bands (ev): -10.3445 -10.3236 -10.3025 -10.2987 -9.5315 -9.4883 -9.4524 -9.4509 -9.4432 -9.4386 -5.3343 -5.3336 -0.9636 -0.7074 1.7174 2.4167 2.7689 2.8288 6.4150 6.8673 6.8983 7.1883 10.0209 10.1950 10.5810 10.9002 k = 0.5000-0.1130 0.5325 ( 2394 PWs) bands (ev): -10.3451 -10.3232 -10.3025 -10.2985 -9.5325 -9.4866 -9.4534 -9.4511 -9.4429 -9.4385 -5.3335 -5.3328 -0.9649 -0.6925 1.6769 2.4127 2.7397 2.7960 6.4949 6.9925 7.0272 7.3209 9.8824 10.0218 10.4176 10.7236 k = 0.5000-0.1004 0.5414 ( 2398 PWs) bands (ev): -10.3456 -10.3228 -10.3024 -10.2984 -9.5334 -9.4850 -9.4544 -9.4513 -9.4427 -9.4384 -5.3328 -5.3320 -0.9659 -0.6784 1.6393 2.4086 2.7126 2.7649 6.5761 7.1215 7.1614 7.4559 9.7426 9.8462 10.2597 10.5480 k = 0.5000-0.0879 0.5502 ( 2390 PWs) bands (ev): -10.3461 -10.3224 -10.3023 -10.2982 -9.5343 -9.4835 -9.4555 -9.4514 -9.4425 -9.4383 -5.3321 -5.3313 -0.9667 -0.6653 1.6050 2.4049 2.6882 2.7359 6.6569 7.2533 7.3004 7.5923 9.6026 9.6693 10.1096 10.3750 k = 0.5000-0.0753 0.5591 ( 2390 PWs) bands (ev): -10.3465 -10.3221 -10.3023 -10.2981 -9.5350 -9.4820 -9.4565 -9.4515 -9.4424 -9.4382 -5.3315 -5.3306 -0.9672 -0.6533 1.5744 2.4016 2.6665 2.7095 6.7351 7.3864 7.4438 7.7283 9.4632 9.4923 9.9699 10.2066 k = 0.5000-0.0628 0.5680 ( 2396 PWs) bands (ev): -10.3468 -10.3219 -10.3022 -10.2980 -9.5356 -9.4806 -9.4574 -9.4517 -9.4422 -9.4382 -5.3309 -5.3301 -0.9675 -0.6428 1.5478 2.3990 2.6478 2.6860 6.8085 7.5190 7.5907 7.8618 9.3162 9.3261 9.8434 10.0455 k = 0.5000-0.0502 0.5769 ( 2388 PWs) bands (ev): -10.3471 -10.3217 -10.3021 -10.2979 -9.5362 -9.4794 -9.4583 -9.4517 -9.4421 -9.4381 -5.3304 -5.3296 -0.9678 -0.6338 1.5256 2.3969 2.6323 2.6661 6.8743 7.6483 7.7403 7.9893 9.1424 9.1936 9.7335 9.8951 k = 0.5000-0.0377 0.5857 ( 2380 PWs) bands (ev): -10.3473 -10.3216 -10.3021 -10.2978 -9.5366 -9.4784 -9.4591 -9.4518 -9.4420 -9.4381 -5.3300 -5.3292 -0.9679 -0.6267 1.5080 2.3955 2.6201 2.6500 6.9299 7.7694 7.8908 8.1055 8.9727 9.0702 9.6433 9.7611 k = 0.5000-0.0251 0.5946 ( 2380 PWs) bands (ev): -10.3475 -10.3215 -10.3020 -10.2978 -9.5368 -9.4776 -9.4597 -9.4519 -9.4419 -9.4381 -5.3297 -5.3289 -0.9680 -0.6214 1.4953 2.3947 2.6113 2.6382 6.9722 7.8743 8.0381 8.2025 8.8114 8.9638 9.5761 9.6516 k = 0.5000-0.0126 0.6035 ( 2384 PWs) bands (ev): -10.3476 -10.3214 -10.3020 -10.2977 -9.5370 -9.4771 -9.4601 -9.4519 -9.4419 -9.4381 -5.3296 -5.3287 -0.9680 -0.6183 1.4876 2.3942 2.6060 2.6309 6.9988 7.9493 8.1686 8.2695 8.6716 8.8878 9.5346 9.5778 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -10.3476 -10.3214 -10.3020 -10.2977 -9.5371 -9.4769 -9.4603 -9.4519 -9.4419 -9.4381 -5.3296 -5.3288 -0.9680 -0.6172 1.4850 2.3940 2.6042 2.6285 7.0079 7.9773 8.2317 8.2952 8.6038 8.8594 9.5205 9.5514 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -10.3476 -10.3214 -10.3020 -10.2977 -9.5371 -9.4769 -9.4603 -9.4519 -9.4419 -9.4381 -5.3296 -5.3288 -0.9680 -0.6172 1.4850 2.3940 2.6042 2.6285 7.0079 7.9773 8.2317 8.2952 8.6038 8.8594 9.5205 9.5514 k = 0.4926 0.0127 0.6124 ( 2390 PWs) bands (ev): -10.3476 -10.3214 -10.3020 -10.2977 -9.5370 -9.4770 -9.4602 -9.4519 -9.4419 -9.4381 -5.3300 -5.3291 -0.9676 -0.6172 1.4857 2.3958 2.5874 2.6494 7.0008 7.9517 8.2017 8.2923 8.6378 8.8756 9.5292 9.5671 k = 0.4853 0.0255 0.6124 ( 2380 PWs) bands (ev): -10.3475 -10.3214 -10.3020 -10.2978 -9.5369 -9.4772 -9.4600 -9.4519 -9.4419 -9.4381 -5.3311 -5.3302 -0.9663 -0.6173 1.4876 2.4001 2.5668 2.6832 6.9781 7.8731 8.1352 8.2949 8.7189 8.9194 9.5540 9.6090 k = 0.4779 0.0382 0.6124 ( 2380 PWs) bands (ev): -10.3474 -10.3214 -10.3021 -10.2978 -9.5367 -9.4776 -9.4598 -9.4519 -9.4419 -9.4381 -5.3328 -5.3319 -0.9645 -0.6177 1.4902 2.4047 2.5528 2.7216 6.9386 7.7546 8.0628 8.3043 8.8207 8.9826 9.5930 9.6706 k = 0.4706 0.0509 0.6124 ( 2394 PWs) bands (ev): -10.3472 -10.3215 -10.3022 -10.2978 -9.5364 -9.4781 -9.4595 -9.4519 -9.4419 -9.4381 -5.3351 -5.3341 -0.9622 -0.6183 1.4929 2.4059 2.5498 2.7637 6.8821 7.6142 7.9973 8.3144 8.9316 9.0590 9.6441 9.7472 k = 0.4632 0.0637 0.6124 ( 2394 PWs) bands (ev): -10.3470 -10.3216 -10.3023 -10.2978 -9.5361 -9.4787 -9.4592 -9.4520 -9.4419 -9.4382 -5.3376 -5.3367 -0.9597 -0.6192 1.4955 2.4010 2.5606 2.8087 6.8105 7.4638 7.9430 8.3220 9.0466 9.1449 9.7051 9.8351 k = 0.4559 0.0764 0.6124 ( 2391 PWs) bands (ev): -10.3468 -10.3216 -10.3024 -10.2978 -9.5357 -9.4794 -9.4588 -9.4520 -9.4419 -9.4382 -5.3404 -5.3394 -0.9570 -0.6204 1.4977 2.3905 2.5842 2.8560 6.7270 7.3101 7.8999 8.3264 9.1632 9.2382 9.7742 9.9314 k = 0.4485 0.0891 0.6124 ( 2381 PWs) bands (ev): -10.3466 -10.3217 -10.3026 -10.2978 -9.5352 -9.4801 -9.4584 -9.4520 -9.4419 -9.4382 -5.3433 -5.3423 -0.9542 -0.6218 1.4993 2.3769 2.6178 2.9047 6.6359 7.1574 7.8666 8.3278 9.2789 9.3373 9.8496 10.0338 k = 0.4412 0.1019 0.6124 ( 2381 PWs) bands (ev): -10.3463 -10.3218 -10.3027 -10.2978 -9.5348 -9.4808 -9.4580 -9.4520 -9.4418 -9.4383 -5.3463 -5.3452 -0.9515 -0.6234 1.5004 2.3624 2.6582 2.9538 6.5414 7.0085 7.8414 8.3270 9.3920 9.4412 9.9299 10.1403 k = 0.4338 0.1146 0.6124 ( 2383 PWs) bands (ev): -10.3460 -10.3219 -10.3029 -10.2979 -9.5343 -9.4815 -9.4576 -9.4520 -9.4418 -9.4383 -5.3493 -5.3481 -0.9490 -0.6252 1.5008 2.3480 2.7034 3.0021 6.4478 6.8654 7.8221 8.3246 9.5011 9.5480 10.0138 10.2491 k = 0.4265 0.1274 0.6124 ( 2379 PWs) bands (ev): -10.3458 -10.3220 -10.3030 -10.2979 -9.5338 -9.4823 -9.4572 -9.4520 -9.4418 -9.4384 -5.3520 -5.3509 -0.9466 -0.6269 1.5008 2.3346 2.7511 3.0484 6.3589 6.7302 7.8075 8.3213 9.6058 9.6546 10.0998 10.3588 k = 0.4191 0.1401 0.6124 ( 2378 PWs) bands (ev): -10.3455 -10.3221 -10.3032 -10.2979 -9.5333 -9.4829 -9.4569 -9.4521 -9.4418 -9.4384 -5.3546 -5.3534 -0.9445 -0.6286 1.5004 2.3226 2.7995 3.0915 6.2779 6.6044 7.7963 8.3175 9.7053 9.7577 10.1867 10.4676 k = 0.4118 0.1528 0.6124 ( 2378 PWs) bands (ev): -10.3453 -10.3222 -10.3033 -10.2979 -9.5329 -9.4836 -9.4566 -9.4521 -9.4417 -9.4384 -5.3569 -5.3557 -0.9427 -0.6302 1.4999 2.3122 2.8464 3.1300 6.2078 6.4900 7.7877 8.3138 9.7976 9.8547 10.2730 10.5735 k = 0.4044 0.1656 0.6124 ( 2374 PWs) bands (ev): -10.3451 -10.3223 -10.3035 -10.2978 -9.5325 -9.4841 -9.4563 -9.4521 -9.4417 -9.4385 -5.3588 -5.3576 -0.9411 -0.6316 1.4992 2.3035 2.8896 3.1627 6.1508 6.3889 7.7813 8.3104 9.8792 9.9429 10.3567 10.6730 k = 0.3971 0.1783 0.6124 ( 2376 PWs) bands (ev): -10.3449 -10.3224 -10.3036 -10.2978 -9.5322 -9.4845 -9.4561 -9.4521 -9.4417 -9.4385 -5.3604 -5.3591 -0.9399 -0.6328 1.4985 2.2966 2.9269 3.1887 6.1089 6.3033 7.7765 8.3075 9.9467 10.0194 10.4353 10.7596 k = 0.3897 0.1910 0.6124 ( 2381 PWs) bands (ev): -10.3448 -10.3224 -10.3036 -10.2978 -9.5320 -9.4848 -9.4560 -9.4521 -9.4416 -9.4385 -5.3616 -5.3603 -0.9390 -0.6337 1.4980 2.2917 2.9557 3.2074 6.0824 6.2359 7.7733 8.3053 9.9968 10.0799 10.5044 10.8217 k = 0.3824 0.2038 0.6124 ( 2379 PWs) bands (ev): -10.3447 -10.3225 -10.3037 -10.2978 -9.5318 -9.4850 -9.4559 -9.4521 -9.4416 -9.4385 -5.3623 -5.3610 -0.9385 -0.6342 1.4976 2.2887 2.9741 3.2186 6.0699 6.1910 7.7714 8.3039 10.0275 10.1193 10.5557 10.8503 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -10.3447 -10.3225 -10.3037 -10.2978 -9.5318 -9.4851 -9.4559 -9.4521 -9.4416 -9.4386 -5.3625 -5.3612 -0.9383 -0.6344 1.4975 2.2877 2.9804 3.2223 6.0668 6.1747 7.7708 8.3035 10.0379 10.1330 10.5756 10.8557 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -10.3447 -10.3225 -10.3037 -10.2978 -9.5318 -9.4851 -9.4559 -9.4521 -9.4416 -9.4386 -5.3625 -5.3612 -0.9383 -0.6344 1.4975 2.2877 2.9804 3.2223 6.0668 6.1747 7.7708 8.3035 10.0379 10.1330 10.5756 10.8557 k = 0.3673 0.2121 0.5999 ( 2378 PWs) bands (ev): -10.3448 -10.3222 -10.3038 -10.2978 -9.5320 -9.4839 -9.4569 -9.4524 -9.4414 -9.4385 -5.3697 -5.3683 -0.9300 -0.6144 1.4673 2.2706 3.0105 3.2520 6.0770 6.1967 7.9231 8.5027 9.9834 10.0155 10.4691 10.7357 k = 0.3597 0.2077 0.5874 ( 2386 PWs) bands (ev): -10.3448 -10.3219 -10.3039 -10.2977 -9.5322 -9.4827 -9.4580 -9.4527 -9.4411 -9.4385 -5.3783 -5.3767 -0.9195 -0.5938 1.4432 2.2575 3.0433 3.2843 6.0864 6.2186 8.0656 8.6998 9.9006 9.9386 10.3642 10.6172 k = 0.3520 0.2033 0.5749 ( 2386 PWs) bands (ev): -10.3447 -10.3216 -10.3040 -10.2978 -9.5322 -9.4816 -9.4591 -9.4529 -9.4409 -9.4385 -5.3884 -5.3866 -0.9068 -0.5726 1.4257 2.2489 3.0784 3.3189 6.0948 6.2402 8.1944 8.8913 9.7888 9.9033 10.2612 10.5007 k = 0.3444 0.1988 0.5624 ( 2382 PWs) bands (ev): -10.3446 -10.3214 -10.3041 -10.2978 -9.5320 -9.4806 -9.4601 -9.4531 -9.4408 -9.4385 -5.4001 -5.3981 -0.8915 -0.5504 1.4147 2.2452 3.1155 3.3558 6.1019 6.2612 8.3061 9.0720 9.6815 9.8757 10.1602 10.3865 k = 0.3367 0.1944 0.5499 ( 2381 PWs) bands (ev): -10.3444 -10.3212 -10.3042 -10.2979 -9.5317 -9.4796 -9.4612 -9.4534 -9.4406 -9.4386 -5.4134 -5.4111 -0.8735 -0.5271 1.4104 2.2467 3.1544 3.3947 6.1074 6.2813 8.3982 9.2325 9.5817 9.8516 10.0615 10.2749 k = 0.3291 0.1900 0.5374 ( 2381 PWs) bands (ev): -10.3440 -10.3210 -10.3043 -10.2981 -9.5313 -9.4788 -9.4622 -9.4536 -9.4405 -9.4386 -5.4284 -5.4259 -0.8524 -0.5024 1.4127 2.2534 3.1947 3.4356 6.1110 6.3002 8.4697 9.3461 9.5073 9.8244 9.9654 10.1664 k = 0.3214 0.1856 0.5249 ( 2381 PWs) bands (ev): -10.3436 -10.3208 -10.3044 -10.2983 -9.5308 -9.4780 -9.4631 -9.4538 -9.4405 -9.4387 -5.4452 -5.4425 -0.8282 -0.4760 1.4217 2.2655 3.2363 3.4783 6.1124 6.3176 8.5216 9.3326 9.5284 9.7879 9.8722 10.0609 k = 0.3138 0.1812 0.5124 ( 2389 PWs) bands (ev): -10.3432 -10.3207 -10.3045 -10.2985 -9.5301 -9.4773 -9.4640 -9.4540 -9.4404 -9.4387 -5.4638 -5.4608 -0.8005 -0.4477 1.4371 2.2828 3.2791 3.5227 6.1114 6.3331 8.5565 9.2520 9.5774 9.7382 9.7821 9.9581 k = 0.3061 0.1767 0.4999 ( 2385 PWs) bands (ev): -10.3426 -10.3205 -10.3046 -10.2988 -9.5293 -9.4767 -9.4648 -9.4542 -9.4404 -9.4388 -5.4841 -5.4809 -0.7693 -0.4171 1.4587 2.3055 3.3228 3.5686 6.1078 6.3463 8.5778 9.1651 9.5932 9.6763 9.6957 9.8574 k = 0.2985 0.1723 0.4874 ( 2383 PWs) bands (ev): -10.3420 -10.3204 -10.3047 -10.2992 -9.5284 -9.4763 -9.4655 -9.4544 -9.4405 -9.4389 -5.5062 -5.5027 -0.7342 -0.3840 1.4863 2.3332 3.3672 3.6159 6.1015 6.3568 8.5888 9.0796 9.5729 9.6055 9.6162 9.7580 k = 0.2908 0.1679 0.4749 ( 2373 PWs) bands (ev): -10.3412 -10.3202 -10.3048 -10.2995 -9.5274 -9.4760 -9.4660 -9.4546 -9.4405 -9.4389 -5.5299 -5.5262 -0.6952 -0.3480 1.5196 2.3661 3.4123 3.6645 6.0924 6.3644 8.5922 8.9969 9.5135 9.5301 9.5557 9.6595 k = 0.2832 0.1635 0.4624 ( 2373 PWs) bands (ev): -10.3405 -10.3201 -10.3049 -10.3000 -9.5263 -9.4760 -9.4664 -9.4547 -9.4406 -9.4390 -5.5554 -5.5515 -0.6521 -0.3090 1.5583 2.4037 3.4577 3.7141 6.0803 6.3687 8.5898 8.9173 9.4352 9.4540 9.5029 9.5617 k = 0.2755 0.1591 0.4499 ( 2385 PWs) bands (ev): -10.3396 -10.3200 -10.3050 -10.3004 -9.5251 -9.4761 -9.4665 -9.4548 -9.4408 -9.4392 -5.5825 -5.5784 -0.6049 -0.2666 1.6020 2.4461 3.5035 3.7648 6.0654 6.3694 8.5826 8.8408 9.3537 9.3801 9.4490 9.4650 k = 0.2679 0.1546 0.4374 ( 2389 PWs) bands (ev): -10.3387 -10.3198 -10.3051 -10.3009 -9.5238 -9.4764 -9.4665 -9.4550 -9.4410 -9.4393 -5.6110 -5.6067 -0.5535 -0.2207 1.6506 2.4929 3.5494 3.8164 6.0478 6.3663 8.5707 8.7672 9.2704 9.3108 9.3701 9.3968 k = 0.2602 0.1502 0.4249 ( 2389 PWs) bands (ev): -10.3377 -10.3197 -10.3052 -10.3014 -9.5224 -9.4769 -9.4663 -9.4551 -9.4412 -9.4394 -5.6409 -5.6365 -0.4978 -0.1712 1.7036 2.5439 3.5953 3.8686 6.0276 6.3592 8.5535 8.6962 9.1858 9.2456 9.2802 9.3493 k = 0.2526 0.1458 0.4124 ( 2391 PWs) bands (ev): -10.3367 -10.3195 -10.3053 -10.3019 -9.5210 -9.4775 -9.4659 -9.4552 -9.4414 -9.4395 -5.6720 -5.6675 -0.4377 -0.1178 1.7606 2.5989 3.6411 3.9215 6.0050 6.3482 8.5299 8.6277 9.1003 9.1710 9.2112 9.3077 k = 0.2449 0.1414 0.3999 ( 2391 PWs) bands (ev): -10.3357 -10.3194 -10.3055 -10.3025 -9.5195 -9.4782 -9.4655 -9.4553 -9.4417 -9.4397 -5.7042 -5.6996 -0.3733 -0.0605 1.8215 2.6575 3.6865 3.9749 5.9803 6.3331 8.4992 8.5613 9.0145 9.0841 9.1678 9.2726 k = 0.2372 0.1370 0.3874 ( 2391 PWs) bands (ev): -10.3346 -10.3192 -10.3056 -10.3030 -9.5180 -9.4789 -9.4650 -9.4553 -9.4420 -9.4399 -5.7373 -5.7327 -0.3047 0.0006 1.8858 2.7195 3.7317 4.0286 5.9538 6.3142 8.4609 8.4969 8.9291 8.9966 9.1389 9.2440 k = 0.2296 0.1326 0.3749 ( 2391 PWs) bands (ev): -10.3334 -10.3191 -10.3057 -10.3036 -9.5164 -9.4797 -9.4645 -9.4553 -9.4424 -9.4400 -5.7713 -5.7667 -0.2318 0.0658 1.9533 2.7846 3.7763 4.0826 5.9258 6.2916 8.4156 8.4345 8.8446 8.9109 9.1218 9.2213 k = 0.2219 0.1281 0.3624 ( 2399 PWs) bands (ev): -10.3323 -10.3189 -10.3059 -10.3041 -9.5147 -9.4804 -9.4639 -9.4554 -9.4427 -9.4402 -5.8059 -5.8014 -0.1547 0.1349 2.0236 2.8522 3.8205 4.1366 5.8966 6.2655 8.3644 8.3740 8.7615 8.8275 9.1146 9.2037 k = 0.2143 0.1237 0.3499 ( 2399 PWs) bands (ev): -10.3311 -10.3187 -10.3060 -10.3047 -9.5131 -9.4812 -9.4633 -9.4553 -9.4431 -9.4404 -5.8410 -5.8365 -0.0735 0.2078 2.0964 2.9220 3.8642 4.1908 5.8667 6.2363 8.3088 8.3154 8.6799 8.7468 9.1149 9.1902 k = 0.2066 0.1193 0.3374 ( 2399 PWs) bands (ev): -10.3299 -10.3185 -10.3061 -10.3053 -9.5115 -9.4819 -9.4627 -9.4553 -9.4434 -9.4406 -5.8763 -5.8720 0.0116 0.2846 2.1713 2.9934 3.9075 4.2448 5.8363 6.2042 8.2503 8.2588 8.6003 8.6690 9.1203 9.1793 k = 0.1990 0.1149 0.3249 ( 2401 PWs) bands (ev): -10.3287 -10.3183 -10.3063 -10.3058 -9.5098 -9.4826 -9.4620 -9.4552 -9.4438 -9.4409 -5.9119 -5.9078 0.1007 0.3651 2.2480 3.0657 3.9505 4.2987 5.8058 6.1698 8.1903 8.2043 8.5229 8.5940 9.1283 9.1694 k = 0.1913 0.1105 0.3124 ( 2397 PWs) bands (ev): -10.3275 -10.3181 -10.3065 -10.3064 -9.5082 -9.4833 -9.4614 -9.4552 -9.4442 -9.4411 -5.9474 -5.9435 0.1935 0.4492 2.3262 3.1383 3.9937 4.3524 5.7755 6.1332 8.1298 8.1521 8.4477 8.5221 9.1367 9.1590 k = 0.1837 0.1060 0.2999 ( 2395 PWs) bands (ev): -10.3262 -10.3178 -10.3069 -10.3066 -9.5065 -9.4839 -9.4607 -9.4550 -9.4446 -9.4413 -5.9828 -5.9790 0.2900 0.5368 2.4055 3.2103 4.0373 4.4058 5.7457 6.0950 8.0698 8.1022 8.3750 8.4531 9.1430 9.1460 k = 0.1760 0.1016 0.2874 ( 2391 PWs) bands (ev): -10.3251 -10.3176 -10.3074 -10.3068 -9.5049 -9.4845 -9.4600 -9.4549 -9.4450 -9.4416 -6.0178 -6.0143 0.3899 0.6276 2.4854 3.2806 4.0820 4.4589 5.7166 6.0554 8.0108 8.0548 8.3047 8.3873 9.1285 9.1450 k = 0.1684 0.0972 0.2749 ( 2391 PWs) bands (ev): -10.3239 -10.3173 -10.3079 -10.3069 -9.5034 -9.4851 -9.4594 -9.4547 -9.4454 -9.4419 -6.0525 -6.0492 0.4930 0.7215 2.5656 3.3479 4.1285 4.5116 5.6885 6.0148 7.9535 8.0101 8.2371 8.3247 9.1047 9.1404 k = 0.1607 0.0928 0.2624 ( 2403 PWs) bands (ev): -10.3228 -10.3171 -10.3083 -10.3071 -9.5019 -9.4856 -9.4587 -9.4545 -9.4458 -9.4422 -6.0865 -6.0835 0.5993 0.8183 2.6455 3.4111 4.1776 4.5640 5.6616 5.9735 7.8981 7.9681 8.1720 8.2652 9.0727 9.1270 k = 0.1531 0.0884 0.2499 ( 2403 PWs) bands (ev): -10.3216 -10.3168 -10.3088 -10.3073 -9.5005 -9.4861 -9.4580 -9.4543 -9.4461 -9.4425 -6.1198 -6.1171 0.7085 0.9177 2.7248 3.4687 4.2302 4.6159 5.6361 5.9318 7.8451 7.9290 8.1096 8.2089 9.0312 9.1029 k = 0.1454 0.0840 0.2375 ( 2409 PWs) bands (ev): -10.3206 -10.3165 -10.3092 -10.3075 -9.4991 -9.4866 -9.4573 -9.4540 -9.4465 -9.4428 -6.1523 -6.1499 0.8203 1.0196 2.8029 3.5194 4.2872 4.6675 5.6120 5.8900 7.7947 7.8928 8.0499 8.1558 8.9794 9.0668 k = 0.1378 0.0795 0.2250 ( 2403 PWs) bands (ev): -10.3195 -10.3162 -10.3096 -10.3077 -9.4978 -9.4870 -9.4566 -9.4537 -9.4468 -9.4431 -6.1838 -6.1816 0.9346 1.1236 2.8791 3.5622 4.3490 4.7186 5.5895 5.8483 7.7471 7.8596 7.9929 8.1060 8.9171 9.0179 k = 0.1301 0.0751 0.2125 ( 2401 PWs) bands (ev): -10.3186 -10.3159 -10.3099 -10.3079 -9.4966 -9.4873 -9.4560 -9.4533 -9.4472 -9.4434 -6.2142 -6.2123 1.0510 1.2295 2.9530 3.5964 4.4159 4.7694 5.5686 5.8070 7.7024 7.8293 7.9387 8.0594 8.8448 8.9561 k = 0.1224 0.0707 0.2000 ( 2401 PWs) bands (ev): -10.3176 -10.3155 -10.3102 -10.3081 -9.4955 -9.4876 -9.4553 -9.4530 -9.4475 -9.4437 -6.2434 -6.2418 1.1693 1.3369 3.0237 3.6219 4.4876 4.8197 5.5493 5.7663 7.6608 7.8015 7.8876 8.0161 8.7639 8.8822 k = 0.1148 0.0663 0.1875 ( 2393 PWs) bands (ev): -10.3168 -10.3152 -10.3105 -10.3083 -9.4945 -9.4879 -9.4546 -9.4526 -9.4477 -9.4441 -6.2714 -6.2699 1.2892 1.4455 3.0907 3.6387 4.5633 4.8697 5.5317 5.7265 7.6222 7.7753 7.8406 7.9761 8.6761 8.7978 k = 0.1071 0.0619 0.1750 ( 2397 PWs) bands (ev): -10.3160 -10.3149 -10.3107 -10.3085 -9.4936 -9.4882 -9.4540 -9.4522 -9.4480 -9.4444 -6.2979 -6.2967 1.4103 1.5549 3.1532 3.6473 4.6421 4.9192 5.5156 5.6878 7.5868 7.7476 7.8006 7.9394 8.5834 8.7048 k = 0.0995 0.0574 0.1625 ( 2409 PWs) bands (ev): -10.3152 -10.3146 -10.3110 -10.3087 -9.4927 -9.4884 -9.4534 -9.4518 -9.4482 -9.4447 -6.3231 -6.3221 1.5322 1.6647 3.2103 3.6481 4.7229 4.9681 5.5010 5.6506 7.5544 7.7136 7.7721 7.9062 8.4883 8.6057 k = 0.0918 0.0530 0.1500 ( 2403 PWs) bands (ev): -10.3145 -10.3142 -10.3111 -10.3089 -9.4920 -9.4885 -9.4528 -9.4514 -9.4484 -9.4451 -6.3466 -6.3458 1.6544 1.7745 3.2613 3.6418 4.8044 5.0165 5.4877 5.6150 7.5248 7.6736 7.7547 7.8765 8.3930 8.5031 k = 0.0842 0.0486 0.1375 ( 2389 PWs) bands (ev): -10.3139 -10.3139 -10.3113 -10.3091 -9.4913 -9.4886 -9.4522 -9.4510 -9.4486 -9.4454 -6.3685 -6.3679 1.7765 1.8838 3.3053 3.6289 4.8854 5.0640 5.4758 5.5813 7.4977 7.6310 7.7444 7.8504 8.3000 8.3995 k = 0.0765 0.0442 0.1250 ( 2391 PWs) bands (ev): -10.3136 -10.3133 -10.3114 -10.3093 -9.4908 -9.4887 -9.4516 -9.4506 -9.4487 -9.4458 -6.3888 -6.3883 1.8979 1.9920 3.3415 3.6100 4.9645 5.1106 5.4650 5.5500 7.4727 7.5876 7.7392 7.8280 8.2114 8.2977 k = 0.0689 0.0398 0.1125 ( 2387 PWs) bands (ev): -10.3133 -10.3129 -10.3115 -10.3095 -9.4903 -9.4888 -9.4511 -9.4502 -9.4488 -9.4461 -6.4073 -6.4069 2.0178 2.0986 3.3692 3.5855 5.0405 5.1558 5.4553 5.5214 7.4491 7.5439 7.7379 7.8095 8.1291 8.2002 k = 0.0612 0.0353 0.1000 ( 2393 PWs) bands (ev): -10.3130 -10.3124 -10.3116 -10.3097 -9.4899 -9.4888 -9.4506 -9.4498 -9.4489 -9.4464 -6.4240 -6.4238 2.1355 2.2028 3.3877 3.5560 5.1121 5.1993 5.4465 5.4957 7.4262 7.5004 7.7400 7.7949 8.0547 8.1095 k = 0.0536 0.0309 0.0875 ( 2393 PWs) bands (ev): -10.3127 -10.3121 -10.3116 -10.3100 -9.4895 -9.4888 -9.4502 -9.4495 -9.4489 -9.4467 -6.4389 -6.4387 2.2499 2.3039 3.3967 3.5220 5.1782 5.2406 5.4385 5.4732 7.4032 7.4575 7.7448 7.7844 7.9893 8.0280 k = 0.0459 0.0265 0.0750 ( 2405 PWs) bands (ev): -10.3124 -10.3118 -10.3116 -10.3102 -9.4893 -9.4888 -9.4498 -9.4492 -9.4490 -9.4470 -6.4519 -6.4518 2.3598 2.4009 3.3962 3.4843 5.2375 5.2792 5.4314 5.4541 7.3797 7.4161 7.7515 7.7777 7.9335 7.9576 k = 0.0383 0.0221 0.0625 ( 2413 PWs) bands (ev): -10.3122 -10.3116 -10.3116 -10.3104 -9.4890 -9.4888 -9.4494 -9.4489 -9.4489 -9.4473 -6.4630 -6.4629 2.4635 2.4926 3.3865 3.4439 5.2890 5.3143 5.4250 5.4385 7.3556 7.3775 7.7593 7.7747 7.8872 7.8995 k = 0.0306 0.0177 0.0500 ( 2417 PWs) bands (ev): -10.3119 -10.3115 -10.3114 -10.3106 -9.4889 -9.4888 -9.4491 -9.4489 -9.4487 -9.4476 -6.4721 -6.4720 2.5588 2.5772 3.3689 3.4022 5.3319 5.3452 5.4195 5.4264 7.3318 7.3432 7.7672 7.7746 7.8500 7.8542 k = 0.0230 0.0133 0.0375 ( 2421 PWs) bands (ev): -10.3117 -10.3115 -10.3113 -10.3107 -9.4888 -9.4887 -9.4489 -9.4488 -9.4486 -9.4478 -6.4792 -6.4792 2.6425 2.6521 3.3458 3.3618 5.3654 5.3710 5.4147 5.4176 7.3100 7.3148 7.7743 7.7766 7.8210 7.8215 k = 0.0153 0.0088 0.0250 ( 2421 PWs) bands (ev): -10.3116 -10.3114 -10.3112 -10.3109 -9.4887 -9.4887 -9.4488 -9.4487 -9.4485 -9.4481 -6.4843 -6.4843 2.7099 2.7133 3.3210 3.3264 5.3892 5.3907 5.4110 5.4117 7.2922 7.2936 7.7796 7.7797 7.7990 7.8011 k = 0.0077 0.0044 0.0125 ( 2421 PWs) bands (ev): -10.3114 -10.3113 -10.3112 -10.3111 -9.4887 -9.4887 -9.4486 -9.4485 -9.4484 -9.4483 -6.4873 -6.4873 2.7545 2.7550 3.3008 3.3016 5.4032 5.4032 5.4086 5.4086 7.2804 7.2806 7.7823 7.7829 7.7870 7.7885 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -10.3113 -10.3113 -10.3112 -10.3112 -9.4887 -9.4887 -9.4485 -9.4485 -9.4485 -9.4485 -6.4883 -6.4883 2.7701 2.7701 3.2927 3.2927 5.4076 5.4076 5.4076 5.4076 7.2762 7.2762 7.7837 7.7837 7.7837 7.7837 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -10.3113 -10.3113 -10.3112 -10.3112 -9.4887 -9.4887 -9.4485 -9.4485 -9.4485 -9.4485 -6.4883 -6.4883 2.7701 2.7701 3.2927 3.2927 5.4076 5.4076 5.4076 5.4076 7.2762 7.2762 7.7837 7.7837 7.7837 7.7837 k = 0.0125 0.0072 0.0051 ( 2421 PWs) bands (ev): -10.3114 -10.3113 -10.3113 -10.3111 -9.4887 -9.4887 -9.4486 -9.4485 -9.4485 -9.4483 -6.4873 -6.4873 2.7547 2.7547 3.3012 3.3012 5.4049 5.4052 5.4066 5.4066 7.2805 7.2805 7.7833 7.7833 7.7860 7.7881 k = 0.0250 0.0144 0.0102 ( 2421 PWs) bands (ev): -10.3116 -10.3113 -10.3113 -10.3109 -9.4887 -9.4887 -9.4488 -9.4486 -9.4486 -9.4480 -6.4843 -6.4843 2.7115 2.7115 3.3238 3.3238 5.3972 5.3978 5.4037 5.4037 7.2933 7.2933 7.7824 7.7824 7.7950 7.7991 k = 0.0375 0.0217 0.0153 ( 2418 PWs) bands (ev): -10.3117 -10.3114 -10.3114 -10.3107 -9.4888 -9.4888 -9.4488 -9.4487 -9.4487 -9.4478 -6.4792 -6.4792 2.6469 2.6469 3.3543 3.3543 5.3847 5.3855 5.3986 5.3986 7.3143 7.3143 7.7816 7.7816 7.8105 7.8166 k = 0.0500 0.0289 0.0204 ( 2418 PWs) bands (ev): -10.3118 -10.3115 -10.3115 -10.3106 -9.4888 -9.4888 -9.4490 -9.4490 -9.4489 -9.4475 -6.4721 -6.4721 2.5669 2.5669 3.3870 3.3870 5.3675 5.3685 5.3914 5.3914 7.3433 7.3433 7.7823 7.7823 7.8320 7.8401 k = 0.0625 0.0361 0.0255 ( 2415 PWs) bands (ev): -10.3120 -10.3117 -10.3117 -10.3104 -9.4889 -9.4889 -9.4492 -9.4492 -9.4489 -9.4472 -6.4630 -6.4630 2.4758 2.4758 3.4184 3.4184 5.3462 5.3474 5.3820 5.3820 7.3796 7.3796 7.7856 7.7856 7.8592 7.8692 k = 0.0750 0.0433 0.0306 ( 2403 PWs) bands (ev): -10.3121 -10.3118 -10.3118 -10.3102 -9.4890 -9.4890 -9.4496 -9.4496 -9.4489 -9.4469 -6.4519 -6.4519 2.3764 2.3764 3.4462 3.4462 5.3211 5.3224 5.3701 5.3701 7.4224 7.4224 7.7933 7.7933 7.8913 7.9033 k = 0.0875 0.0505 0.0357 ( 2391 PWs) bands (ev): -10.3122 -10.3121 -10.3121 -10.3100 -9.4891 -9.4891 -9.4500 -9.4500 -9.4489 -9.4465 -6.4388 -6.4388 2.2705 2.2705 3.4692 3.4692 5.2927 5.2941 5.3558 5.3558 7.4707 7.4707 7.8070 7.8070 7.9279 7.9417 k = 0.1000 0.0577 0.0408 ( 2385 PWs) bands (ev): -10.3123 -10.3123 -10.3123 -10.3098 -9.4893 -9.4893 -9.4504 -9.4504 -9.4488 -9.4462 -6.4239 -6.4239 2.1597 2.1597 3.4871 3.4871 5.2614 5.2629 5.3389 5.3389 7.5226 7.5226 7.8288 7.8288 7.9681 7.9837 k = 0.1125 0.0650 0.0459 ( 2391 PWs) bands (ev): -10.3126 -10.3126 -10.3124 -10.3096 -9.4895 -9.4895 -9.4509 -9.4509 -9.4487 -9.4458 -6.4072 -6.4072 2.0450 2.0450 3.4996 3.4996 5.2277 5.2293 5.3194 5.3194 7.5761 7.5761 7.8609 7.8609 8.0113 8.0286 k = 0.1250 0.0722 0.0510 ( 2385 PWs) bands (ev): -10.3129 -10.3129 -10.3124 -10.3095 -9.4897 -9.4897 -9.4514 -9.4514 -9.4486 -9.4454 -6.3887 -6.3887 1.9273 1.9273 3.5071 3.5071 5.1921 5.1937 5.2975 5.2975 7.6285 7.6285 7.9058 7.9058 8.0567 8.0756 k = 0.1375 0.0794 0.0561 ( 2391 PWs) bands (ev): -10.3132 -10.3132 -10.3125 -10.3093 -9.4899 -9.4899 -9.4520 -9.4520 -9.4484 -9.4450 -6.3685 -6.3685 1.8073 1.8073 3.5097 3.5097 5.1551 5.1566 5.2731 5.2731 7.6779 7.6779 7.9648 7.9648 8.1036 8.1240 k = 0.1500 0.0866 0.0612 ( 2391 PWs) bands (ev): -10.3136 -10.3136 -10.3125 -10.3091 -9.4901 -9.4901 -9.4525 -9.4525 -9.4482 -9.4446 -6.3466 -6.3466 1.6856 1.6856 3.5079 3.5079 5.1169 5.1184 5.2466 5.2466 7.7237 7.7237 8.0380 8.0380 8.1512 8.1731 k = 0.1625 0.0938 0.0663 ( 2397 PWs) bands (ev): -10.3139 -10.3139 -10.3126 -10.3090 -9.4904 -9.4904 -9.4532 -9.4532 -9.4480 -9.4441 -6.3231 -6.3231 1.5629 1.5629 3.5022 3.5022 5.0780 5.0794 5.2182 5.2182 7.7665 7.7665 8.1241 8.1241 8.1988 8.2220 k = 0.1750 0.1010 0.0714 ( 2391 PWs) bands (ev): -10.3143 -10.3143 -10.3126 -10.3088 -9.4906 -9.4906 -9.4538 -9.4538 -9.4478 -9.4437 -6.2982 -6.2982 1.4397 1.4397 3.4931 3.4931 5.0386 5.0400 5.1881 5.1881 7.8072 7.8072 8.2210 8.2210 8.2457 8.2701 k = 0.1875 0.1083 0.0765 ( 2409 PWs) bands (ev): -10.3148 -10.3148 -10.3126 -10.3087 -9.4909 -9.4909 -9.4544 -9.4544 -9.4475 -9.4433 -6.2719 -6.2719 1.3165 1.3165 3.4811 3.4811 4.9992 5.0005 5.1568 5.1568 7.8465 7.8465 8.2913 8.3167 8.3271 8.3271 k = 0.2000 0.1155 0.0816 ( 2409 PWs) bands (ev): -10.3152 -10.3152 -10.3126 -10.3086 -9.4912 -9.4912 -9.4551 -9.4551 -9.4472 -9.4429 -6.2442 -6.2442 1.1937 1.1937 3.4666 3.4666 4.9598 4.9611 5.1245 5.1245 7.8848 7.8848 8.3350 8.3612 8.4410 8.4410 k = 0.2125 0.1227 0.0868 ( 2409 PWs) bands (ev): -10.3156 -10.3156 -10.3125 -10.3085 -9.4915 -9.4915 -9.4557 -9.4557 -9.4469 -9.4425 -6.2154 -6.2154 1.0718 1.0718 3.4502 3.4502 4.9209 4.9221 5.0915 5.0915 7.9221 7.9221 8.3763 8.4031 8.5617 8.5617 k = 0.2250 0.1299 0.0919 ( 2406 PWs) bands (ev): -10.3161 -10.3161 -10.3125 -10.3083 -9.4918 -9.4918 -9.4564 -9.4564 -9.4465 -9.4420 -6.1856 -6.1856 0.9512 0.9512 3.4322 3.4322 4.8826 4.8837 5.0582 5.0582 7.9582 7.9582 8.4147 8.4419 8.6883 8.6883 k = 0.2375 0.1371 0.0970 ( 2412 PWs) bands (ev): -10.3165 -10.3165 -10.3124 -10.3083 -9.4922 -9.4922 -9.4570 -9.4570 -9.4462 -9.4416 -6.1548 -6.1548 0.8323 0.8323 3.4131 3.4131 4.8451 4.8460 5.0250 5.0250 7.9929 7.9929 8.4499 8.4773 8.8203 8.8203 k = 0.2500 0.1443 0.1021 ( 2406 PWs) bands (ev): -10.3170 -10.3170 -10.3124 -10.3082 -9.4925 -9.4925 -9.4576 -9.4576 -9.4458 -9.4412 -6.1232 -6.1232 0.7154 0.7154 3.3931 3.3931 4.8085 4.8094 4.9919 4.9919 8.0259 8.0259 8.4816 8.5089 8.9571 8.9571 k = 0.2625 0.1516 0.1072 ( 2400 PWs) bands (ev): -10.3174 -10.3174 -10.3123 -10.3081 -9.4929 -9.4929 -9.4582 -9.4582 -9.4454 -9.4408 -6.0911 -6.0911 0.6010 0.6010 3.3726 3.3726 4.7730 4.7738 4.9594 4.9594 8.0569 8.0569 8.5097 8.5367 9.0981 9.0981 k = 0.2750 0.1588 0.1123 ( 2403 PWs) bands (ev): -10.3179 -10.3179 -10.3122 -10.3081 -9.4932 -9.4932 -9.4588 -9.4588 -9.4450 -9.4405 -6.0585 -6.0585 0.4894 0.4894 3.3518 3.3518 4.7388 4.7394 4.9276 4.9276 8.0856 8.0856 8.5341 8.5605 9.2427 9.2427 k = 0.2875 0.1660 0.1174 ( 2403 PWs) bands (ev): -10.3184 -10.3184 -10.3121 -10.3080 -9.4936 -9.4936 -9.4594 -9.4594 -9.4446 -9.4401 -6.0257 -6.0257 0.3810 0.3810 3.3311 3.3311 4.7058 4.7065 4.8968 4.8968 8.1118 8.1118 8.5549 8.5806 9.3905 9.3905 k = 0.3000 0.1732 0.1225 ( 2406 PWs) bands (ev): -10.3188 -10.3188 -10.3120 -10.3080 -9.4940 -9.4940 -9.4599 -9.4599 -9.4441 -9.4398 -5.9929 -5.9929 0.2762 0.2762 3.3106 3.3106 4.6744 4.6749 4.8670 4.8670 8.1356 8.1356 8.5723 8.5970 9.5407 9.5407 k = 0.3125 0.1804 0.1276 ( 2403 PWs) bands (ev): -10.3192 -10.3192 -10.3119 -10.3080 -9.4943 -9.4943 -9.4605 -9.4605 -9.4437 -9.4395 -5.9602 -5.9602 0.1752 0.1752 3.2906 3.2906 4.6445 4.6449 4.8385 4.8385 8.1568 8.1568 8.5865 8.6100 9.6925 9.6925 k = 0.3250 0.1876 0.1327 ( 2412 PWs) bands (ev): -10.3197 -10.3197 -10.3117 -10.3080 -9.4947 -9.4947 -9.4609 -9.4609 -9.4433 -9.4392 -5.9280 -5.9280 0.0785 0.0785 3.2712 3.2712 4.6162 4.6166 4.8113 4.8113 8.1755 8.1755 8.5976 8.6199 9.8445 9.8445 k = 0.3375 0.1949 0.1378 ( 2412 PWs) bands (ev): -10.3201 -10.3201 -10.3116 -10.3080 -9.4950 -9.4950 -9.4614 -9.4614 -9.4428 -9.4390 -5.8963 -5.8963 -0.0136 -0.0136 3.2526 3.2526 4.5895 4.5899 4.7857 4.7857 8.1917 8.1917 8.6062 8.6271 9.9948 9.9948 k = 0.3500 0.2021 0.1429 ( 2412 PWs) bands (ev): -10.3205 -10.3205 -10.3114 -10.3080 -9.4953 -9.4953 -9.4618 -9.4618 -9.4424 -9.4387 -5.8656 -5.8656 -0.1008 -0.1008 3.2348 3.2348 4.5647 4.5650 4.7617 4.7617 8.2056 8.2056 8.6124 8.6319 10.1402 10.1402 k = 0.3625 0.2093 0.1480 ( 2403 PWs) bands (ev): -10.3208 -10.3208 -10.3113 -10.3081 -9.4957 -9.4957 -9.4622 -9.4622 -9.4420 -9.4385 -5.8359 -5.8359 -0.1826 -0.1826 3.2181 3.2181 4.5416 4.5419 4.7393 4.7393 8.2175 8.2175 8.6167 8.6347 10.2752 10.2752 k = 0.3750 0.2165 0.1531 ( 2406 PWs) bands (ev): -10.3212 -10.3212 -10.3111 -10.3081 -9.4960 -9.4960 -9.4626 -9.4626 -9.4416 -9.4384 -5.8077 -5.8077 -0.2587 -0.2587 3.2026 3.2026 4.5204 4.5206 4.7187 4.7187 8.2273 8.2273 8.6195 8.6358 10.3912 10.3912 k = 0.3875 0.2237 0.1582 ( 2406 PWs) bands (ev): -10.3215 -10.3215 -10.3109 -10.3082 -9.4963 -9.4963 -9.4629 -9.4629 -9.4412 -9.4382 -5.7811 -5.7811 -0.3289 -0.3289 3.1883 3.1883 4.5012 4.5013 4.6999 4.6999 8.2355 8.2355 8.6209 8.6357 10.4780 10.4780 k = 0.4000 0.2309 0.1633 ( 2407 PWs) bands (ev): -10.3218 -10.3218 -10.3108 -10.3083 -9.4965 -9.4965 -9.4632 -9.4632 -9.4408 -9.4381 -5.7564 -5.7564 -0.3927 -0.3927 3.1752 3.1752 4.4838 4.4839 4.6830 4.6830 8.2421 8.2421 8.6215 8.6345 10.5318 10.5318 k = 0.4125 0.2382 0.1684 ( 2401 PWs) bands (ev): -10.3221 -10.3221 -10.3106 -10.3084 -9.4968 -9.4968 -9.4634 -9.4634 -9.4404 -9.4381 -5.7339 -5.7339 -0.4499 -0.4499 3.1636 3.1636 4.4684 4.4685 4.6679 4.6679 8.2474 8.2474 8.6213 8.6328 10.5591 10.5591 k = 0.4250 0.2454 0.1735 ( 2401 PWs) bands (ev): -10.3223 -10.3223 -10.3104 -10.3085 -9.4970 -9.4970 -9.4636 -9.4636 -9.4401 -9.4380 -5.7138 -5.7138 -0.5002 -0.5002 3.1534 3.1534 4.4550 4.4551 4.6548 4.6548 8.2515 8.2515 8.6208 8.6306 10.5704 10.5704 k = 0.4375 0.2526 0.1786 ( 2401 PWs) bands (ev): -10.3225 -10.3225 -10.3102 -10.3086 -9.4971 -9.4971 -9.4638 -9.4638 -9.4398 -9.4380 -5.6964 -5.6964 -0.5432 -0.5432 3.1447 3.1447 4.4437 4.4437 4.6437 4.6437 8.2548 8.2548 8.6201 8.6283 10.5732 10.5732 k = 0.4500 0.2598 0.1837 ( 2392 PWs) bands (ev): -10.3227 -10.3227 -10.3101 -10.3088 -9.4973 -9.4973 -9.4640 -9.4640 -9.4395 -9.4381 -5.6818 -5.6818 -0.5787 -0.5787 3.1375 3.1375 4.4344 4.4344 4.6346 4.6346 8.2572 8.2572 8.6194 8.6259 10.5722 10.5722 k = 0.4625 0.2670 0.1888 ( 2392 PWs) bands (ev): -10.3228 -10.3228 -10.3099 -10.3089 -9.4974 -9.4974 -9.4641 -9.4641 -9.4392 -9.4381 -5.6703 -5.6703 -0.6066 -0.6066 3.1319 3.1319 4.4271 4.4271 4.6274 4.6274 8.2589 8.2589 8.6189 8.6238 10.5697 10.5697 k = 0.4750 0.2742 0.1939 ( 2386 PWs) bands (ev): -10.3229 -10.3229 -10.3097 -10.3091 -9.4975 -9.4975 -9.4642 -9.4642 -9.4389 -9.4382 -5.6619 -5.6619 -0.6266 -0.6266 3.1279 3.1279 4.4219 4.4219 4.6224 4.6224 8.2601 8.2601 8.6187 8.6219 10.5672 10.5672 k = 0.4875 0.2815 0.1990 ( 2392 PWs) bands (ev): -10.3230 -10.3230 -10.3095 -10.3092 -9.4975 -9.4975 -9.4642 -9.4642 -9.4387 -9.4383 -5.6569 -5.6569 -0.6387 -0.6387 3.1255 3.1255 4.4188 4.4188 4.6193 4.6193 8.2607 8.2607 8.6188 8.6205 10.5654 10.5654 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -10.3230 -10.3230 -10.3094 -10.3094 -9.4976 -9.4976 -9.4642 -9.4642 -9.4385 -9.4385 -5.6552 -5.6552 -0.6427 -0.6427 3.1246 3.1246 4.4177 4.4177 4.6183 4.6183 8.2610 8.2610 8.6194 8.6194 10.5648 10.5648 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -10.3230 -10.3230 -10.3094 -10.3094 -9.4976 -9.4976 -9.4642 -9.4642 -9.4385 -9.4385 -5.6552 -5.6552 -0.6427 -0.6427 3.1246 3.1246 4.4177 4.4177 4.6183 4.6183 8.2610 8.2610 8.6194 8.6194 10.5648 10.5648 k = 0.5043 0.2762 0.2112 ( 2392 PWs) bands (ev): -10.3239 -10.3221 -10.3093 -10.3093 -9.4994 -9.4957 -9.4647 -9.4637 -9.4385 -9.4385 -5.6548 -5.6544 -0.6509 -0.6343 3.0719 3.1663 4.3708 4.3844 4.6265 4.6993 8.2581 8.2646 8.6188 8.6189 10.5558 10.5866 k = 0.5086 0.2638 0.2182 ( 2387 PWs) bands (ev): -10.3250 -10.3213 -10.3092 -10.3092 -9.5013 -9.4940 -9.4652 -9.4632 -9.4385 -9.4385 -5.6530 -5.6523 -0.6588 -0.6256 3.0091 3.1961 4.2738 4.3256 4.6945 4.8138 8.2554 8.2687 8.6176 8.6185 10.5584 10.6208 k = 0.5129 0.2513 0.2252 ( 2397 PWs) bands (ev): -10.3261 -10.3206 -10.3091 -10.3090 -9.5031 -9.4922 -9.4656 -9.4627 -9.4386 -9.4385 -5.6501 -5.6490 -0.6664 -0.6166 2.9376 3.2134 4.1687 4.2641 4.7811 4.9375 8.2517 8.2717 8.6180 8.6207 10.5702 10.6659 k = 0.5172 0.2389 0.2323 ( 2399 PWs) bands (ev): -10.3272 -10.3201 -10.3089 -10.3087 -9.5050 -9.4905 -9.4660 -9.4622 -9.4386 -9.4386 -5.6458 -5.6445 -0.6739 -0.6074 2.8587 3.2178 4.0661 4.2044 4.8760 5.0643 8.2453 8.2715 8.6233 8.6286 10.5874 10.7189 k = 0.5216 0.2265 0.2393 ( 2403 PWs) bands (ev): -10.3283 -10.3196 -10.3087 -10.3082 -9.5069 -9.4889 -9.4664 -9.4616 -9.4386 -9.4386 -5.6404 -5.6387 -0.6813 -0.5980 2.7740 3.2091 3.9695 4.1473 4.9759 5.1919 8.2351 8.2660 8.6371 8.6452 10.6051 10.7754 k = 0.5259 0.2140 0.2464 ( 2396 PWs) bands (ev): -10.3294 -10.3193 -10.3085 -10.3077 -9.5087 -9.4873 -9.4667 -9.4611 -9.4387 -9.4386 -5.6337 -5.6318 -0.6887 -0.5884 2.6849 3.1872 3.8809 4.0927 5.0789 5.3187 8.2213 8.2542 8.6620 8.6722 10.6180 10.8293 k = 0.5302 0.2016 0.2534 ( 2398 PWs) bands (ev): -10.3306 -10.3191 -10.3082 -10.3071 -9.5106 -9.4859 -9.4670 -9.4605 -9.4388 -9.4387 -5.6259 -5.6237 -0.6961 -0.5789 2.5929 3.1527 3.8011 4.0401 5.1832 5.4432 8.2054 8.2371 8.6988 8.7100 10.6208 10.8730 k = 0.5345 0.1891 0.2604 ( 2402 PWs) bands (ev): -10.3317 -10.3190 -10.3079 -10.3064 -9.5124 -9.4845 -9.4672 -9.4600 -9.4388 -9.4387 -5.6171 -5.6146 -0.7036 -0.5694 2.4993 3.1067 3.7305 3.9891 5.2874 5.5640 8.1899 8.2166 8.7468 8.7580 10.6098 10.8973 k = 0.5388 0.1767 0.2675 ( 2398 PWs) bands (ev): -10.3328 -10.3190 -10.3077 -10.3057 -9.5141 -9.4833 -9.4673 -9.4594 -9.4389 -9.4387 -5.6071 -5.6045 -0.7114 -0.5601 2.4051 3.0512 3.6683 3.9395 5.3899 5.6797 8.1774 8.1954 8.8047 8.8153 10.5832 10.8945 k = 0.5431 0.1642 0.2745 ( 2396 PWs) bands (ev): -10.3339 -10.3190 -10.3074 -10.3050 -9.5158 -9.4822 -9.4674 -9.4589 -9.4390 -9.4388 -5.5963 -5.5934 -0.7196 -0.5512 2.3116 2.9886 3.6130 3.8911 5.4892 5.7886 8.1709 8.1759 8.8712 8.8807 10.5415 10.8610 k = 0.5474 0.1518 0.2816 ( 2394 PWs) bands (ev): -10.3350 -10.3191 -10.3071 -10.3043 -9.5175 -9.4812 -9.4673 -9.4583 -9.4391 -9.4388 -5.5845 -5.5815 -0.7281 -0.5428 2.2196 2.9216 3.5631 3.8436 5.5839 5.8891 8.1601 8.1729 8.9451 8.9532 10.4868 10.7993 k = 0.5517 0.1394 0.2886 ( 2392 PWs) bands (ev): -10.3360 -10.3192 -10.3068 -10.3035 -9.5191 -9.4804 -9.4672 -9.4578 -9.4392 -9.4388 -5.5719 -5.5688 -0.7372 -0.5352 2.1300 2.8526 3.5172 3.7971 5.6726 5.9795 8.1495 8.1858 9.0253 9.0318 10.4223 10.7151 k = 0.5560 0.1269 0.2956 ( 2394 PWs) bands (ev): -10.3370 -10.3194 -10.3065 -10.3029 -9.5206 -9.4798 -9.4669 -9.4573 -9.4393 -9.4389 -5.5586 -5.5555 -0.7470 -0.5285 2.0437 2.7835 3.4741 3.7515 5.7541 6.0585 8.1453 8.2114 9.1106 9.1154 10.3513 10.6151 k = 0.5603 0.1145 0.3027 ( 2390 PWs) bands (ev): -10.3380 -10.3195 -10.3063 -10.3022 -9.5221 -9.4794 -9.4665 -9.4568 -9.4395 -9.4389 -5.5447 -5.5415 -0.7574 -0.5231 1.9615 2.7161 3.4330 3.7068 5.8271 6.1251 8.1479 8.2510 9.1999 9.2029 10.2773 10.5049 k = 0.5647 0.1020 0.3097 ( 2386 PWs) bands (ev): -10.3389 -10.3197 -10.3060 -10.3016 -9.5234 -9.4791 -9.4659 -9.4563 -9.4396 -9.4389 -5.5303 -5.5271 -0.7685 -0.5190 1.8839 2.6515 3.3934 3.6631 5.8909 6.1787 8.1571 8.3048 9.2918 9.2929 10.2043 10.3894 k = 0.5690 0.0896 0.3167 ( 2388 PWs) bands (ev): -10.3397 -10.3199 -10.3058 -10.3010 -9.5247 -9.4790 -9.4653 -9.4559 -9.4397 -9.4389 -5.5155 -5.5124 -0.7803 -0.5166 1.8117 2.5906 3.3550 3.6205 5.9452 6.2197 8.1719 8.3723 9.3835 9.3844 10.1364 10.2731 k = 0.5733 0.0771 0.3238 ( 2390 PWs) bands (ev): -10.3405 -10.3201 -10.3055 -10.3004 -9.5259 -9.4791 -9.4646 -9.4554 -9.4399 -9.4389 -5.5006 -5.4975 -0.7929 -0.5160 1.7454 2.5343 3.3177 3.5791 5.9898 6.2488 8.1902 8.4517 9.4715 9.4747 10.0791 10.1614 k = 0.5776 0.0647 0.3308 ( 2388 PWs) bands (ev): -10.3412 -10.3203 -10.3053 -10.3000 -9.5270 -9.4793 -9.4639 -9.4550 -9.4400 -9.4389 -5.4855 -5.4826 -0.8061 -0.5173 1.6855 2.4829 3.2815 3.5390 6.0251 6.2674 8.2092 8.5402 9.5503 9.5578 10.0402 10.0629 k = 0.5819 0.0523 0.3379 ( 2384 PWs) bands (ev): -10.3419 -10.3205 -10.3051 -10.2995 -9.5280 -9.4795 -9.4631 -9.4546 -9.4402 -9.4388 -5.4705 -5.4677 -0.8199 -0.5208 1.6324 2.4369 3.2463 3.5005 6.0518 6.2771 8.2251 8.6332 9.6052 9.6262 9.9952 10.0296 k = 0.5862 0.0398 0.3449 ( 2391 PWs) bands (ev): -10.3425 -10.3207 -10.3049 -10.2991 -9.5289 -9.4799 -9.4623 -9.4543 -9.4403 -9.4388 -5.4557 -5.4531 -0.8341 -0.5264 1.5865 2.3966 3.2123 3.4635 6.0709 6.2794 8.2341 8.7237 9.6162 9.6741 9.9832 10.0560 k = 0.5905 0.0274 0.3519 ( 2386 PWs) bands (ev): -10.3430 -10.3209 -10.3047 -10.2988 -9.5296 -9.4803 -9.4615 -9.4540 -9.4405 -9.4388 -5.4413 -5.4389 -0.8485 -0.5341 1.5481 2.3620 3.1796 3.4282 6.0834 6.2759 8.2323 8.8004 9.5924 9.7058 10.0262 10.1168 k = 0.5948 0.0149 0.3590 ( 2383 PWs) bands (ev): -10.3435 -10.3211 -10.3045 -10.2985 -9.5303 -9.4808 -9.4608 -9.4536 -9.4406 -9.4387 -5.4275 -5.4252 -0.8630 -0.5438 1.5171 2.3334 3.1483 3.3948 6.0904 6.2682 8.2168 8.8469 9.5749 9.7334 10.0967 10.2001 k = 0.5991 0.0025 0.3660 ( 2383 PWs) bands (ev): -10.3439 -10.3213 -10.3043 -10.2983 -9.5309 -9.4813 -9.4600 -9.4534 -9.4407 -9.4387 -5.4145 -5.4124 -0.8772 -0.5551 1.4937 2.3105 3.1185 3.3633 6.0931 6.2573 8.1864 8.8479 9.5946 9.7662 10.1757 10.2953 k = 0.6034-0.0100 0.3731 ( 2379 PWs) bands (ev): -10.3442 -10.3215 -10.3042 -10.2981 -9.5313 -9.4818 -9.4592 -9.4531 -9.4409 -9.4386 -5.4024 -5.4004 -0.8909 -0.5678 1.4776 2.2935 3.0904 3.3340 6.0925 6.2445 8.1416 8.8033 9.6567 9.8070 10.2543 10.3959 k = 0.6078-0.0224 0.3801 ( 2383 PWs) bands (ev): -10.3444 -10.3217 -10.3040 -10.2980 -9.5316 -9.4824 -9.4585 -9.4529 -9.4410 -9.4386 -5.3915 -5.3897 -0.9036 -0.5814 1.4687 2.2821 3.0641 3.3068 6.0894 6.2304 8.0840 8.7263 9.7482 9.8545 10.3285 10.4978 k = 0.6121-0.0348 0.3871 ( 2384 PWs) bands (ev): -10.3446 -10.3219 -10.3039 -10.2979 -9.5318 -9.4831 -9.4578 -9.4527 -9.4412 -9.4386 -5.3818 -5.3802 -0.9151 -0.5954 1.4666 2.2761 3.0398 3.2820 6.0847 6.2159 8.0159 8.6308 9.8531 9.9052 10.3963 10.5981 k = 0.6164-0.0473 0.3942 ( 2386 PWs) bands (ev): -10.3447 -10.3221 -10.3038 -10.2978 -9.5319 -9.4837 -9.4571 -9.4525 -9.4413 -9.4386 -5.3737 -5.3722 -0.9250 -0.6093 1.4710 2.2752 3.0177 3.2596 6.0790 6.2015 7.9395 8.5255 9.9550 9.9589 10.4581 10.6936 k = 0.6207-0.0597 0.4012 ( 2378 PWs) bands (ev): -10.3447 -10.3223 -10.3037 -10.2978 -9.5319 -9.4844 -9.4565 -9.4523 -9.4415 -9.4385 -5.3671 -5.3658 -0.9328 -0.6225 1.4814 2.2792 2.9978 3.2396 6.0729 6.1876 7.8572 8.4155 10.0002 10.0550 10.5166 10.7807 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -10.3447 -10.3225 -10.3037 -10.2978 -9.5318 -9.4851 -9.4559 -9.4521 -9.4416 -9.4386 -5.3625 -5.3612 -0.9383 -0.6344 1.4975 2.2877 2.9804 3.2223 6.0668 6.1747 7.7708 8.3035 10.0379 10.1330 10.5756 10.8557 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -10.3447 -10.3225 -10.3037 -10.2978 -9.5318 -9.4851 -9.4559 -9.4521 -9.4416 -9.4386 -5.3625 -5.3612 -0.9383 -0.6344 1.4975 2.2877 2.9804 3.2223 6.0668 6.1747 7.7708 8.3035 10.0379 10.1330 10.5756 10.8557 k = 0.6176-0.0679 0.4203 ( 2379 PWs) bands (ev): -10.3447 -10.3225 -10.3037 -10.2978 -9.5318 -9.4850 -9.4559 -9.4521 -9.4416 -9.4385 -5.3623 -5.3610 -0.9385 -0.6342 1.4976 2.2887 2.9741 3.2186 6.0699 6.1910 7.7714 8.3039 10.0275 10.1193 10.5557 10.8503 k = 0.6103-0.0637 0.4323 ( 2381 PWs) bands (ev): -10.3448 -10.3224 -10.3036 -10.2978 -9.5320 -9.4848 -9.4560 -9.4521 -9.4416 -9.4385 -5.3616 -5.3603 -0.9390 -0.6337 1.4980 2.2917 2.9557 3.2074 6.0824 6.2359 7.7733 8.3053 9.9968 10.0799 10.5044 10.8217 k = 0.6029-0.0594 0.4443 ( 2376 PWs) bands (ev): -10.3449 -10.3224 -10.3036 -10.2978 -9.5322 -9.4845 -9.4561 -9.4521 -9.4417 -9.4385 -5.3604 -5.3591 -0.9399 -0.6328 1.4985 2.2966 2.9269 3.1887 6.1089 6.3033 7.7765 8.3075 9.9467 10.0194 10.4353 10.7596 k = 0.5956-0.0552 0.4563 ( 2374 PWs) bands (ev): -10.3451 -10.3223 -10.3035 -10.2978 -9.5325 -9.4841 -9.4563 -9.4521 -9.4417 -9.4385 -5.3588 -5.3576 -0.9411 -0.6316 1.4992 2.3035 2.8896 3.1627 6.1508 6.3889 7.7813 8.3104 9.8792 9.9429 10.3567 10.6730 k = 0.5882-0.0509 0.4683 ( 2378 PWs) bands (ev): -10.3453 -10.3222 -10.3033 -10.2979 -9.5329 -9.4836 -9.4566 -9.4521 -9.4417 -9.4384 -5.3569 -5.3557 -0.9427 -0.6302 1.4999 2.3122 2.8464 3.1300 6.2078 6.4900 7.7877 8.3138 9.7976 9.8547 10.2730 10.5735 k = 0.5809-0.0467 0.4803 ( 2378 PWs) bands (ev): -10.3455 -10.3221 -10.3032 -10.2979 -9.5333 -9.4829 -9.4569 -9.4521 -9.4418 -9.4384 -5.3546 -5.3534 -0.9445 -0.6286 1.5004 2.3226 2.7995 3.0915 6.2779 6.6044 7.7963 8.3175 9.7053 9.7577 10.1867 10.4676 k = 0.5735-0.0425 0.4923 ( 2379 PWs) bands (ev): -10.3458 -10.3220 -10.3030 -10.2979 -9.5338 -9.4823 -9.4572 -9.4520 -9.4418 -9.4384 -5.3520 -5.3509 -0.9466 -0.6269 1.5008 2.3346 2.7511 3.0484 6.3589 6.7302 7.8075 8.3213 9.6058 9.6546 10.0998 10.3588 k = 0.5662-0.0382 0.5043 ( 2383 PWs) bands (ev): -10.3460 -10.3219 -10.3029 -10.2979 -9.5343 -9.4815 -9.4576 -9.4520 -9.4418 -9.4383 -5.3493 -5.3481 -0.9490 -0.6252 1.5008 2.3480 2.7034 3.0021 6.4478 6.8654 7.8221 8.3246 9.5011 9.5480 10.0138 10.2491 k = 0.5588-0.0340 0.5163 ( 2381 PWs) bands (ev): -10.3463 -10.3218 -10.3027 -10.2978 -9.5348 -9.4808 -9.4580 -9.4520 -9.4418 -9.4383 -5.3463 -5.3452 -0.9515 -0.6234 1.5004 2.3624 2.6582 2.9538 6.5414 7.0085 7.8414 8.3270 9.3920 9.4412 9.9299 10.1403 k = 0.5515-0.0297 0.5283 ( 2381 PWs) bands (ev): -10.3466 -10.3217 -10.3026 -10.2978 -9.5352 -9.4801 -9.4584 -9.4520 -9.4419 -9.4382 -5.3433 -5.3423 -0.9542 -0.6218 1.4993 2.3769 2.6178 2.9047 6.6359 7.1574 7.8666 8.3278 9.2789 9.3373 9.8496 10.0338 k = 0.5441-0.0255 0.5403 ( 2391 PWs) bands (ev): -10.3468 -10.3216 -10.3024 -10.2978 -9.5357 -9.4794 -9.4588 -9.4520 -9.4419 -9.4382 -5.3404 -5.3394 -0.9570 -0.6204 1.4977 2.3905 2.5842 2.8560 6.7270 7.3101 7.8999 8.3264 9.1632 9.2382 9.7742 9.9314 k = 0.5368-0.0212 0.5523 ( 2394 PWs) bands (ev): -10.3470 -10.3216 -10.3023 -10.2978 -9.5361 -9.4787 -9.4592 -9.4520 -9.4419 -9.4382 -5.3376 -5.3367 -0.9597 -0.6192 1.4955 2.4010 2.5606 2.8087 6.8105 7.4638 7.9430 8.3220 9.0466 9.1449 9.7051 9.8351 k = 0.5294-0.0170 0.5643 ( 2394 PWs) bands (ev): -10.3472 -10.3215 -10.3022 -10.2978 -9.5364 -9.4781 -9.4595 -9.4519 -9.4419 -9.4381 -5.3351 -5.3341 -0.9622 -0.6183 1.4929 2.4059 2.5498 2.7637 6.8821 7.6142 7.9973 8.3144 8.9316 9.0590 9.6441 9.7472 k = 0.5221-0.0127 0.5764 ( 2380 PWs) bands (ev): -10.3474 -10.3214 -10.3021 -10.2978 -9.5367 -9.4776 -9.4598 -9.4519 -9.4419 -9.4381 -5.3328 -5.3319 -0.9645 -0.6177 1.4902 2.4047 2.5528 2.7216 6.9386 7.7546 8.0628 8.3043 8.8207 8.9826 9.5930 9.6706 k = 0.5147-0.0085 0.5884 ( 2380 PWs) bands (ev): -10.3475 -10.3214 -10.3020 -10.2978 -9.5369 -9.4772 -9.4600 -9.4519 -9.4419 -9.4381 -5.3311 -5.3302 -0.9663 -0.6173 1.4876 2.4001 2.5668 2.6832 6.9781 7.8731 8.1352 8.2949 8.7189 8.9194 9.5540 9.6090 k = 0.5074-0.0042 0.6004 ( 2390 PWs) bands (ev): -10.3476 -10.3214 -10.3020 -10.2977 -9.5370 -9.4770 -9.4602 -9.4519 -9.4419 -9.4381 -5.3300 -5.3291 -0.9676 -0.6172 1.4857 2.3958 2.5874 2.6494 7.0008 7.9517 8.2017 8.2923 8.6378 8.8756 9.5292 9.5671 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -10.3476 -10.3214 -10.3020 -10.2977 -9.5371 -9.4769 -9.4603 -9.4519 -9.4419 -9.4381 -5.3296 -5.3288 -0.9680 -0.6172 1.4850 2.3940 2.6042 2.6285 7.0079 7.9773 8.2317 8.2952 8.6038 8.8594 9.5205 9.5514 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -10.3476 -10.3214 -10.3020 -10.2977 -9.5371 -9.4769 -9.4603 -9.4519 -9.4419 -9.4381 -5.3296 -5.3288 -0.9680 -0.6172 1.4850 2.3940 2.6042 2.6285 7.0079 7.9773 8.2317 8.2952 8.6038 8.8594 9.5205 9.5514 k = 0.5000 0.0087 0.6000 ( 2390 PWs) bands (ev): -10.3476 -10.3214 -10.3020 -10.2977 -9.5370 -9.4769 -9.4603 -9.4519 -9.4419 -9.4381 -5.3304 -5.3295 -0.9670 -0.6161 1.4843 2.3978 2.5756 2.6614 7.0025 7.9575 8.2314 8.3072 8.6033 8.8662 9.5267 9.5606 k = 0.5000 0.0175 0.5876 ( 2384 PWs) bands (ev): -10.3475 -10.3214 -10.3020 -10.2977 -9.5369 -9.4769 -9.4604 -9.4520 -9.4418 -9.4381 -5.3329 -5.3320 -0.9639 -0.6130 1.4823 2.4083 2.5428 2.7074 6.9864 7.9065 8.2293 8.3336 8.6037 8.8871 9.5456 9.5867 k = 0.5000 0.0262 0.5753 ( 2382 PWs) bands (ev): -10.3474 -10.3213 -10.3021 -10.2978 -9.5367 -9.4769 -9.4605 -9.4520 -9.4418 -9.4381 -5.3371 -5.3361 -0.9588 -0.6080 1.4796 2.4230 2.5176 2.7571 6.9606 7.8380 8.2236 8.3582 8.6102 8.9232 9.5770 9.6269 k = 0.5000 0.0350 0.5629 ( 2384 PWs) bands (ev): -10.3472 -10.3213 -10.3022 -10.2978 -9.5364 -9.4769 -9.4607 -9.4521 -9.4417 -9.4381 -5.3429 -5.3418 -0.9518 -0.6012 1.4768 2.4335 2.5082 2.8097 6.9260 7.7603 8.2128 8.3701 8.6288 8.9749 9.6194 9.6785 k = 0.5000 0.0437 0.5505 ( 2388 PWs) bands (ev): -10.3470 -10.3212 -10.3024 -10.2978 -9.5361 -9.4769 -9.4609 -9.4522 -9.4416 -9.4382 -5.3502 -5.3490 -0.9431 -0.5930 1.4750 2.4299 2.5243 2.8647 6.8839 7.6775 8.1962 8.3666 8.6619 9.0411 9.6709 9.7388 k = 0.5000 0.0525 0.5381 ( 2394 PWs) bands (ev): -10.3467 -10.3212 -10.3026 -10.2979 -9.5356 -9.4769 -9.4612 -9.4524 -9.4415 -9.4382 -5.3590 -5.3576 -0.9329 -0.5837 1.4751 2.4194 2.5582 2.9217 6.8355 7.5915 8.1743 8.3517 8.7072 9.1192 9.7291 9.8054 k = 0.5000 0.0612 0.5258 ( 2394 PWs) bands (ev): -10.3464 -10.3211 -10.3028 -10.2980 -9.5351 -9.4768 -9.4615 -9.4525 -9.4414 -9.4383 -5.3690 -5.3675 -0.9213 -0.5737 1.4780 2.4102 2.6013 2.9804 6.7818 7.5035 8.1485 8.3301 8.7611 9.2068 9.7916 9.8757 k = 0.5000 0.0700 0.5134 ( 2396 PWs) bands (ev): -10.3460 -10.3210 -10.3030 -10.2981 -9.5345 -9.4768 -9.4619 -9.4527 -9.4413 -9.4383 -5.3803 -5.3786 -0.9085 -0.5633 1.4848 2.4051 2.6500 3.0403 6.7237 7.4140 8.1204 8.3055 8.8204 9.3015 9.8558 9.9471 k = 0.5000 0.0787 0.5010 ( 2394 PWs) bands (ev): -10.3455 -10.3209 -10.3032 -10.2983 -9.5338 -9.4768 -9.4623 -9.4529 -9.4412 -9.4384 -5.3926 -5.3907 -0.8950 -0.5530 1.4961 2.4051 2.7029 3.1013 6.6619 7.3233 8.0916 8.2804 8.8824 9.4014 9.9186 10.0165 k = 0.5000 0.0875 0.4887 ( 2390 PWs) bands (ev): -10.3450 -10.3208 -10.3034 -10.2984 -9.5331 -9.4768 -9.4628 -9.4532 -9.4410 -9.4385 -5.4058 -5.4037 -0.8808 -0.5433 1.5129 2.4110 2.7589 3.1628 6.5968 7.2313 8.0635 8.2562 8.9446 9.5049 9.9761 10.0801 k = 0.5000 0.0962 0.4763 ( 2384 PWs) bands (ev): -10.3445 -10.3207 -10.3037 -10.2987 -9.5322 -9.4768 -9.4632 -9.4534 -9.4408 -9.4385 -5.4198 -5.4175 -0.8662 -0.5345 1.5355 2.4228 2.8173 3.2245 6.5289 7.1381 8.0371 8.2341 9.0043 9.6102 10.0234 10.1340 k = 0.5000 0.1050 0.4639 ( 2388 PWs) bands (ev): -10.3439 -10.3205 -10.3040 -10.2989 -9.5313 -9.4768 -9.4637 -9.4537 -9.4407 -9.4386 -5.4344 -5.4320 -0.8515 -0.5269 1.5646 2.4409 2.8774 3.2862 6.4583 7.0436 8.0134 8.2147 9.0583 9.7146 10.0549 10.1748 k = 0.5000 0.1137 0.4515 ( 2392 PWs) bands (ev): -10.3432 -10.3204 -10.3042 -10.2993 -9.5303 -9.4769 -9.4643 -9.4541 -9.4405 -9.4386 -5.4495 -5.4469 -0.8369 -0.5208 1.6004 2.4653 2.9388 3.3475 6.3851 6.9475 7.9933 8.1987 9.1026 9.8114 10.0680 10.2021 k = 0.5000 0.1225 0.4392 ( 2392 PWs) bands (ev): -10.3425 -10.3203 -10.3045 -10.2996 -9.5292 -9.4770 -9.4648 -9.4544 -9.4404 -9.4387 -5.4649 -5.4622 -0.8225 -0.5165 1.6431 2.4960 3.0010 3.4082 6.3093 6.8495 7.9773 8.1864 9.1331 9.8768 10.0803 10.2196 k = 0.5000 0.1312 0.4268 ( 2394 PWs) bands (ev): -10.3418 -10.3201 -10.3048 -10.3000 -9.5280 -9.4771 -9.4653 -9.4548 -9.4402 -9.4387 -5.4805 -5.4776 -0.8086 -0.5139 1.6927 2.5329 3.0635 3.4678 6.2309 6.7495 7.9659 8.1780 9.1456 9.8677 10.1355 10.2343 k = 0.5000 0.1400 0.4144 ( 2392 PWs) bands (ev): -10.3410 -10.3200 -10.3051 -10.3005 -9.5268 -9.4773 -9.4658 -9.4553 -9.4400 -9.4388 -5.4961 -5.4931 -0.7952 -0.5132 1.7492 2.5757 3.1262 3.5263 6.1498 6.6471 7.9595 8.1737 9.1376 9.7974 10.2190 10.2611 k = 0.5000 0.1487 0.4021 ( 2392 PWs) bands (ev): -10.3401 -10.3198 -10.3054 -10.3010 -9.5255 -9.4776 -9.4663 -9.4557 -9.4399 -9.4388 -5.5115 -5.5084 -0.7825 -0.5142 1.8121 2.6242 3.1886 3.5834 6.0659 6.5421 7.9584 8.1736 9.1092 9.6989 10.2659 10.3445 k = 0.5000 0.1575 0.3897 ( 2396 PWs) bands (ev): -10.3392 -10.3196 -10.3057 -10.3016 -9.5241 -9.4780 -9.4667 -9.4562 -9.4397 -9.4388 -5.5268 -5.5236 -0.7705 -0.5169 1.8814 2.6779 3.2507 3.6389 5.9791 6.4343 7.9628 8.1776 9.0635 9.5874 10.3043 10.4490 k = 0.5000 0.1662 0.3773 ( 2396 PWs) bands (ev): -10.3383 -10.3195 -10.3060 -10.3022 -9.5226 -9.4785 -9.4670 -9.4567 -9.4396 -9.4388 -5.5416 -5.5384 -0.7592 -0.5212 1.9563 2.7361 3.3125 3.6930 5.8892 6.3235 7.9726 8.1854 9.0054 9.4707 10.3504 10.5529 k = 0.5000 0.1750 0.3649 ( 2396 PWs) bands (ev): -10.3373 -10.3193 -10.3063 -10.3028 -9.5211 -9.4791 -9.4673 -9.4572 -9.4394 -9.4388 -5.5558 -5.5527 -0.7487 -0.5268 2.0365 2.7978 3.3740 3.7454 5.7964 6.2096 7.9878 8.1968 8.9404 9.3538 10.4023 10.6515 k = 0.5000 0.1837 0.3526 ( 2396 PWs) bands (ev): -10.3363 -10.3192 -10.3067 -10.3035 -9.5195 -9.4799 -9.4674 -9.4577 -9.4393 -9.4388 -5.5695 -5.5664 -0.7388 -0.5336 2.1211 2.8619 3.4357 3.7965 5.7007 6.0926 8.0080 8.2111 8.8733 9.2399 10.4563 10.7408 k = 0.5000 0.1925 0.3402 ( 2398 PWs) bands (ev): -10.3352 -10.3191 -10.3070 -10.3042 -9.5178 -9.4808 -9.4675 -9.4582 -9.4392 -9.4388 -5.5824 -5.5795 -0.7295 -0.5413 2.2097 2.9269 3.4981 3.8464 5.6023 5.9725 8.0328 8.2275 8.8080 9.1314 10.5082 10.8159 k = 0.5000 0.2012 0.3278 ( 2396 PWs) bands (ev): -10.3341 -10.3190 -10.3073 -10.3049 -9.5161 -9.4818 -9.4675 -9.4588 -9.4391 -9.4388 -5.5945 -5.5917 -0.7207 -0.5498 2.3012 2.9907 3.5624 3.8955 5.5013 5.8495 8.0616 8.2449 8.7478 9.0302 10.5541 10.8712 k = 0.5000 0.2099 0.3155 ( 2396 PWs) bands (ev): -10.3330 -10.3190 -10.3076 -10.3057 -9.5144 -9.4830 -9.4674 -9.4593 -9.4390 -9.4387 -5.6057 -5.6031 -0.7125 -0.5588 2.3948 3.0510 3.6298 3.9442 5.3984 5.7239 8.0933 8.2614 8.6957 8.9377 10.5902 10.9010 k = 0.5000 0.2187 0.3031 ( 2398 PWs) bands (ev): -10.3319 -10.3190 -10.3079 -10.3064 -9.5126 -9.4843 -9.4672 -9.4599 -9.4389 -9.4387 -5.6159 -5.6135 -0.7045 -0.5682 2.4894 3.1053 3.7019 3.9930 5.2941 5.5961 8.1267 8.2753 8.6541 8.8551 10.6137 10.9025 k = 0.5000 0.2274 0.2907 ( 2398 PWs) bands (ev): -10.3307 -10.3191 -10.3082 -10.3070 -9.5108 -9.4857 -9.4670 -9.4605 -9.4388 -9.4387 -5.6251 -5.6228 -0.6968 -0.5779 2.5840 3.1509 3.7801 4.0426 5.1890 5.4665 8.1599 8.2844 8.6247 8.7837 10.6233 10.8780 k = 0.5000 0.2362 0.2784 ( 2396 PWs) bands (ev): -10.3295 -10.3193 -10.3084 -10.3076 -9.5089 -9.4872 -9.4667 -9.4610 -9.4387 -9.4386 -5.6331 -5.6311 -0.6893 -0.5876 2.6772 3.1858 3.8655 4.0938 5.0843 5.3356 8.1910 8.2876 8.6081 8.7246 10.6199 10.8342 k = 0.5000 0.2449 0.2660 ( 2400 PWs) bands (ev): -10.3284 -10.3196 -10.3087 -10.3082 -9.5070 -9.4888 -9.4664 -9.4616 -9.4386 -9.4386 -5.6399 -5.6383 -0.6819 -0.5973 2.7677 3.2083 3.9584 4.1471 4.9809 5.2042 8.2174 8.2856 8.6026 8.6789 10.6067 10.7796 k = 0.5000 0.2537 0.2536 ( 2400 PWs) bands (ev): -10.3272 -10.3200 -10.3089 -10.3086 -9.5051 -9.4904 -9.4660 -9.4621 -9.4386 -9.4386 -5.6456 -5.6442 -0.6744 -0.6069 2.8539 3.2178 4.0581 4.2032 4.8804 5.0731 8.2370 8.2804 8.6045 8.6473 10.5886 10.7222 k = 0.5000 0.2624 0.2412 ( 2396 PWs) bands (ev): -10.3261 -10.3206 -10.3091 -10.3090 -9.5032 -9.4921 -9.4656 -9.4627 -9.4386 -9.4385 -5.6499 -5.6489 -0.6668 -0.6162 2.9342 3.2139 4.1632 4.2625 4.7845 4.9435 8.2491 8.2745 8.6098 8.6289 10.5709 10.6681 k = 0.5000 0.2712 0.2289 ( 2388 PWs) bands (ev): -10.3250 -10.3213 -10.3092 -10.3092 -9.5013 -9.4939 -9.4652 -9.4632 -9.4385 -9.4385 -5.6530 -5.6522 -0.6590 -0.6254 3.0071 3.1968 4.2704 4.3241 4.6967 4.8175 8.2550 8.2692 8.6151 8.6210 10.5586 10.6220 k = 0.5000 0.2799 0.2165 ( 2392 PWs) bands (ev): -10.3240 -10.3221 -10.3093 -10.3093 -9.4994 -9.4957 -9.4647 -9.4637 -9.4385 -9.4385 -5.6548 -5.6544 -0.6510 -0.6342 3.0710 3.1668 4.3695 4.3837 4.6272 4.7009 8.2580 8.2647 8.6185 8.6192 10.5557 10.5870 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -10.3230 -10.3230 -10.3094 -10.3094 -9.4976 -9.4976 -9.4642 -9.4642 -9.4385 -9.4385 -5.6552 -5.6552 -0.6427 -0.6427 3.1246 3.1246 4.4177 4.4177 4.6183 4.6183 8.2610 8.2610 8.6194 8.6194 10.5648 10.5648 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -10.3230 -10.3230 -10.3094 -10.3094 -9.4976 -9.4976 -9.4642 -9.4642 -9.4385 -9.4385 -5.6552 -5.6552 -0.6427 -0.6427 3.1246 3.1246 4.4177 4.4177 4.6183 4.6183 8.2610 8.2610 8.6194 8.6194 10.5648 10.5648 k = 0.4957 0.2862 0.2182 ( 2392 PWs) bands (ev): -10.3239 -10.3221 -10.3093 -10.3093 -9.4994 -9.4957 -9.4647 -9.4637 -9.4385 -9.4385 -5.6548 -5.6544 -0.6509 -0.6343 3.0719 3.1663 4.3708 4.3844 4.6265 4.6993 8.2581 8.2646 8.6188 8.6189 10.5558 10.5866 k = 0.4914 0.2837 0.2323 ( 2387 PWs) bands (ev): -10.3250 -10.3213 -10.3092 -10.3092 -9.5013 -9.4940 -9.4652 -9.4632 -9.4385 -9.4385 -5.6530 -5.6523 -0.6588 -0.6256 3.0091 3.1961 4.2738 4.3256 4.6945 4.8138 8.2554 8.2687 8.6176 8.6185 10.5584 10.6208 k = 0.4871 0.2812 0.2464 ( 2397 PWs) bands (ev): -10.3261 -10.3206 -10.3091 -10.3090 -9.5031 -9.4922 -9.4656 -9.4627 -9.4386 -9.4385 -5.6501 -5.6490 -0.6664 -0.6166 2.9376 3.2134 4.1687 4.2641 4.7811 4.9375 8.2517 8.2717 8.6180 8.6207 10.5702 10.6659 k = 0.4828 0.2787 0.2604 ( 2399 PWs) bands (ev): -10.3272 -10.3201 -10.3089 -10.3087 -9.5050 -9.4905 -9.4660 -9.4622 -9.4386 -9.4386 -5.6458 -5.6445 -0.6739 -0.6074 2.8587 3.2178 4.0661 4.2044 4.8760 5.0643 8.2453 8.2715 8.6233 8.6286 10.5874 10.7189 k = 0.4784 0.2762 0.2745 ( 2403 PWs) bands (ev): -10.3283 -10.3196 -10.3087 -10.3082 -9.5069 -9.4889 -9.4664 -9.4616 -9.4386 -9.4386 -5.6404 -5.6387 -0.6813 -0.5980 2.7740 3.2091 3.9695 4.1473 4.9759 5.1919 8.2351 8.2660 8.6371 8.6452 10.6051 10.7754 k = 0.4741 0.2737 0.2886 ( 2396 PWs) bands (ev): -10.3294 -10.3193 -10.3085 -10.3077 -9.5087 -9.4873 -9.4667 -9.4611 -9.4387 -9.4386 -5.6337 -5.6318 -0.6887 -0.5884 2.6849 3.1872 3.8809 4.0927 5.0789 5.3187 8.2213 8.2542 8.6620 8.6722 10.6180 10.8293 k = 0.4698 0.2713 0.3027 ( 2398 PWs) bands (ev): -10.3306 -10.3191 -10.3082 -10.3071 -9.5106 -9.4859 -9.4670 -9.4605 -9.4388 -9.4387 -5.6259 -5.6237 -0.6961 -0.5789 2.5929 3.1527 3.8011 4.0401 5.1832 5.4432 8.2054 8.2371 8.6988 8.7100 10.6208 10.8730 k = 0.4655 0.2688 0.3167 ( 2402 PWs) bands (ev): -10.3317 -10.3190 -10.3079 -10.3064 -9.5124 -9.4845 -9.4672 -9.4600 -9.4388 -9.4387 -5.6171 -5.6146 -0.7036 -0.5694 2.4993 3.1067 3.7305 3.9891 5.2874 5.5640 8.1899 8.2166 8.7468 8.7580 10.6098 10.8973 k = 0.4612 0.2663 0.3308 ( 2398 PWs) bands (ev): -10.3328 -10.3190 -10.3077 -10.3057 -9.5141 -9.4833 -9.4673 -9.4594 -9.4389 -9.4387 -5.6071 -5.6045 -0.7114 -0.5601 2.4051 3.0512 3.6683 3.9395 5.3899 5.6797 8.1774 8.1954 8.8047 8.8153 10.5832 10.8945 k = 0.4569 0.2638 0.3449 ( 2396 PWs) bands (ev): -10.3339 -10.3190 -10.3074 -10.3050 -9.5158 -9.4822 -9.4674 -9.4589 -9.4390 -9.4388 -5.5963 -5.5934 -0.7196 -0.5512 2.3116 2.9886 3.6130 3.8911 5.4892 5.7886 8.1709 8.1759 8.8712 8.8807 10.5415 10.8610 k = 0.4526 0.2613 0.3590 ( 2394 PWs) bands (ev): -10.3350 -10.3191 -10.3071 -10.3043 -9.5175 -9.4812 -9.4673 -9.4583 -9.4391 -9.4388 -5.5845 -5.5815 -0.7281 -0.5428 2.2196 2.9216 3.5631 3.8436 5.5839 5.8891 8.1601 8.1729 8.9451 8.9532 10.4868 10.7993 k = 0.4483 0.2588 0.3731 ( 2392 PWs) bands (ev): -10.3360 -10.3192 -10.3068 -10.3035 -9.5191 -9.4804 -9.4672 -9.4578 -9.4392 -9.4388 -5.5719 -5.5688 -0.7372 -0.5352 2.1300 2.8526 3.5172 3.7971 5.6726 5.9795 8.1495 8.1858 9.0253 9.0318 10.4223 10.7151 k = 0.4440 0.2563 0.3871 ( 2394 PWs) bands (ev): -10.3370 -10.3194 -10.3065 -10.3029 -9.5206 -9.4798 -9.4669 -9.4573 -9.4393 -9.4389 -5.5586 -5.5555 -0.7470 -0.5285 2.0437 2.7835 3.4741 3.7515 5.7541 6.0585 8.1453 8.2114 9.1106 9.1154 10.3513 10.6151 k = 0.4397 0.2538 0.4012 ( 2390 PWs) bands (ev): -10.3380 -10.3195 -10.3063 -10.3022 -9.5221 -9.4794 -9.4665 -9.4568 -9.4395 -9.4389 -5.5447 -5.5415 -0.7574 -0.5231 1.9615 2.7161 3.4330 3.7068 5.8271 6.1251 8.1479 8.2510 9.1999 9.2029 10.2773 10.5049 k = 0.4353 0.2513 0.4153 ( 2386 PWs) bands (ev): -10.3389 -10.3197 -10.3060 -10.3016 -9.5234 -9.4791 -9.4659 -9.4563 -9.4396 -9.4389 -5.5303 -5.5271 -0.7685 -0.5190 1.8839 2.6515 3.3934 3.6631 5.8909 6.1787 8.1571 8.3048 9.2918 9.2929 10.2043 10.3894 k = 0.4310 0.2489 0.4294 ( 2388 PWs) bands (ev): -10.3397 -10.3199 -10.3058 -10.3010 -9.5247 -9.4790 -9.4653 -9.4559 -9.4397 -9.4389 -5.5155 -5.5124 -0.7803 -0.5166 1.8117 2.5906 3.3550 3.6205 5.9452 6.2197 8.1719 8.3723 9.3835 9.3844 10.1364 10.2731 k = 0.4267 0.2464 0.4434 ( 2390 PWs) bands (ev): -10.3405 -10.3201 -10.3055 -10.3004 -9.5259 -9.4791 -9.4646 -9.4554 -9.4399 -9.4389 -5.5006 -5.4975 -0.7929 -0.5160 1.7454 2.5343 3.3177 3.5791 5.9898 6.2488 8.1902 8.4517 9.4715 9.4747 10.0791 10.1614 k = 0.4224 0.2439 0.4575 ( 2388 PWs) bands (ev): -10.3412 -10.3203 -10.3053 -10.3000 -9.5270 -9.4793 -9.4639 -9.4550 -9.4400 -9.4389 -5.4855 -5.4826 -0.8061 -0.5173 1.6855 2.4829 3.2815 3.5390 6.0251 6.2674 8.2092 8.5402 9.5503 9.5578 10.0402 10.0629 k = 0.4181 0.2414 0.4716 ( 2384 PWs) bands (ev): -10.3419 -10.3205 -10.3051 -10.2995 -9.5280 -9.4795 -9.4631 -9.4546 -9.4402 -9.4388 -5.4705 -5.4677 -0.8199 -0.5208 1.6324 2.4369 3.2463 3.5005 6.0518 6.2771 8.2251 8.6332 9.6052 9.6262 9.9952 10.0296 k = 0.4138 0.2389 0.4857 ( 2391 PWs) bands (ev): -10.3425 -10.3207 -10.3049 -10.2991 -9.5289 -9.4799 -9.4623 -9.4543 -9.4403 -9.4388 -5.4557 -5.4531 -0.8341 -0.5264 1.5865 2.3966 3.2123 3.4635 6.0709 6.2794 8.2341 8.7237 9.6162 9.6741 9.9832 10.0560 k = 0.4095 0.2364 0.4998 ( 2386 PWs) bands (ev): -10.3430 -10.3209 -10.3047 -10.2988 -9.5296 -9.4803 -9.4615 -9.4540 -9.4405 -9.4388 -5.4413 -5.4389 -0.8485 -0.5341 1.5481 2.3620 3.1796 3.4282 6.0834 6.2759 8.2323 8.8004 9.5924 9.7058 10.0262 10.1168 k = 0.4052 0.2339 0.5138 ( 2383 PWs) bands (ev): -10.3435 -10.3211 -10.3045 -10.2985 -9.5303 -9.4808 -9.4608 -9.4536 -9.4406 -9.4387 -5.4275 -5.4252 -0.8630 -0.5438 1.5171 2.3334 3.1483 3.3948 6.0904 6.2682 8.2168 8.8469 9.5749 9.7334 10.0967 10.2001 k = 0.4009 0.2314 0.5279 ( 2383 PWs) bands (ev): -10.3439 -10.3213 -10.3043 -10.2983 -9.5309 -9.4813 -9.4600 -9.4534 -9.4407 -9.4387 -5.4145 -5.4124 -0.8772 -0.5551 1.4937 2.3105 3.1185 3.3633 6.0931 6.2573 8.1864 8.8479 9.5946 9.7662 10.1757 10.2953 k = 0.3966 0.2289 0.5420 ( 2379 PWs) bands (ev): -10.3442 -10.3215 -10.3042 -10.2981 -9.5313 -9.4818 -9.4592 -9.4531 -9.4409 -9.4386 -5.4024 -5.4004 -0.8909 -0.5678 1.4776 2.2935 3.0904 3.3340 6.0925 6.2445 8.1416 8.8033 9.6567 9.8070 10.2543 10.3959 k = 0.3922 0.2265 0.5561 ( 2383 PWs) bands (ev): -10.3444 -10.3217 -10.3040 -10.2980 -9.5316 -9.4824 -9.4585 -9.4529 -9.4410 -9.4386 -5.3915 -5.3897 -0.9036 -0.5814 1.4687 2.2821 3.0641 3.3068 6.0894 6.2304 8.0840 8.7263 9.7482 9.8545 10.3285 10.4978 k = 0.3879 0.2240 0.5701 ( 2384 PWs) bands (ev): -10.3446 -10.3219 -10.3039 -10.2979 -9.5318 -9.4831 -9.4578 -9.4527 -9.4412 -9.4386 -5.3818 -5.3802 -0.9151 -0.5954 1.4666 2.2761 3.0398 3.2820 6.0847 6.2159 8.0159 8.6308 9.8531 9.9052 10.3963 10.5981 k = 0.3836 0.2215 0.5842 ( 2386 PWs) bands (ev): -10.3447 -10.3221 -10.3038 -10.2978 -9.5319 -9.4837 -9.4571 -9.4525 -9.4413 -9.4386 -5.3737 -5.3722 -0.9250 -0.6093 1.4710 2.2752 3.0177 3.2596 6.0790 6.2015 7.9395 8.5255 9.9550 9.9589 10.4581 10.6936 k = 0.3793 0.2190 0.5983 ( 2378 PWs) bands (ev): -10.3447 -10.3223 -10.3037 -10.2978 -9.5319 -9.4844 -9.4565 -9.4523 -9.4415 -9.4385 -5.3671 -5.3658 -0.9328 -0.6225 1.4814 2.2792 2.9978 3.2396 6.0729 6.1876 7.8572 8.4155 10.0002 10.0550 10.5166 10.7807 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -10.3447 -10.3225 -10.3037 -10.2978 -9.5318 -9.4851 -9.4559 -9.4521 -9.4416 -9.4386 -5.3625 -5.3612 -0.9383 -0.6344 1.4975 2.2877 2.9804 3.2223 6.0668 6.1747 7.7708 8.3035 10.0379 10.1330 10.5756 10.8557 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -10.3447 -10.3225 -10.3037 -10.2978 -9.5318 -9.4851 -9.4559 -9.4521 -9.4416 -9.4386 -5.3625 -5.3612 -0.9383 -0.6344 1.4975 2.2877 2.9804 3.2223 6.0668 6.1747 7.7708 8.3035 10.0379 10.1330 10.5756 10.8557 k = 0.6176-0.0849 0.4082 ( 2382 PWs) bands (ev): -10.3445 -10.3228 -10.3036 -10.2979 -9.5314 -9.4863 -9.4549 -9.4519 -9.4419 -9.4386 -5.3568 -5.3556 -0.9445 -0.6531 1.5320 2.3073 2.9546 3.1963 6.0565 6.1538 7.6183 8.1122 10.0986 10.2474 10.6794 10.9720 k = 0.6103-0.0976 0.4082 ( 2388 PWs) bands (ev): -10.3442 -10.3232 -10.3035 -10.2981 -9.5309 -9.4876 -9.4539 -9.4516 -9.4422 -9.4386 -5.3521 -5.3511 -0.9491 -0.6715 1.5714 2.3291 2.9323 3.1730 6.0460 6.1332 7.4626 7.9228 10.1665 10.3626 10.7844 11.0890 k = 0.6029-0.1104 0.4082 ( 2386 PWs) bands (ev): -10.3439 -10.3236 -10.3034 -10.2983 -9.5303 -9.4890 -9.4529 -9.4514 -9.4425 -9.4387 -5.3484 -5.3475 -0.9523 -0.6896 1.6153 2.3519 2.9144 3.1524 6.0355 6.1131 7.3060 7.7363 10.2405 10.4776 10.8908 11.2062 k = 0.5956-0.1231 0.4082 ( 2386 PWs) bands (ev): -10.3435 -10.3241 -10.3033 -10.2985 -9.5295 -9.4904 -9.4519 -9.4511 -9.4428 -9.4388 -5.3455 -5.3447 -0.9542 -0.7073 1.6629 2.3744 2.9017 3.1348 6.0252 6.0937 7.1505 7.5539 10.3193 10.5914 10.9987 11.3231 k = 0.5882-0.1358 0.4082 ( 2390 PWs) bands (ev): -10.3430 -10.3246 -10.3032 -10.2987 -9.5287 -9.4918 -9.4510 -9.4508 -9.4431 -9.4389 -5.3434 -5.3426 -0.9549 -0.7247 1.7138 2.3951 2.8952 3.1203 6.0153 6.0750 6.9979 7.3764 10.4020 10.7024 11.1084 11.4392 k = 0.5809-0.1486 0.4082 ( 2390 PWs) bands (ev): -10.3424 -10.3251 -10.3031 -10.2989 -9.5277 -9.4933 -9.4505 -9.4501 -9.4434 -9.4390 -5.3418 -5.3412 -0.9546 -0.7417 1.7671 2.4121 2.8959 3.1089 6.0060 6.0572 6.8500 7.2049 10.4875 10.8092 11.2201 11.5540 k = 0.5735-0.1613 0.4082 ( 2390 PWs) bands (ev): -10.3418 -10.3257 -10.3030 -10.2991 -9.5267 -9.4949 -9.4502 -9.4492 -9.4437 -9.4392 -5.3408 -5.3402 -0.9532 -0.7583 1.8219 2.4243 2.9043 3.1008 5.9974 6.0403 6.7082 7.0403 10.5749 10.9100 11.3342 11.6666 k = 0.5662-0.1741 0.4082 ( 2406 PWs) bands (ev): -10.3412 -10.3263 -10.3028 -10.2994 -9.5255 -9.4965 -9.4500 -9.4484 -9.4441 -9.4394 -5.3403 -5.3398 -0.9509 -0.7745 1.8775 2.4307 2.9201 3.0960 5.9897 6.0245 6.5743 6.8835 10.6629 11.0030 11.4508 11.7764 k = 0.5588-0.1868 0.4082 ( 2410 PWs) bands (ev): -10.3405 -10.3270 -10.3027 -10.2996 -9.5242 -9.4981 -9.4497 -9.4476 -9.4444 -9.4396 -5.3401 -5.3396 -0.9476 -0.7901 1.9329 2.4313 2.9423 3.0943 5.9831 6.0098 6.4497 6.7356 10.7507 11.0864 11.5696 11.8822 k = 0.5515-0.1995 0.4082 ( 2404 PWs) bands (ev): -10.3397 -10.3277 -10.3026 -10.2999 -9.5229 -9.4998 -9.4494 -9.4468 -9.4447 -9.4398 -5.3400 -5.3396 -0.9436 -0.8052 1.9873 2.4265 2.9692 3.0956 5.9777 5.9962 6.3360 6.5978 10.8370 11.1589 11.6899 11.9827 k = 0.5441-0.2123 0.4082 ( 2406 PWs) bands (ev): -10.3389 -10.3285 -10.3025 -10.3001 -9.5215 -9.5015 -9.4491 -9.4461 -9.4450 -9.4401 -5.3402 -5.3398 -0.9387 -0.8198 2.0399 2.4170 2.9985 3.0993 5.9739 5.9838 6.2349 6.4713 10.9206 11.2191 11.8103 12.0765 k = 0.5368-0.2250 0.4082 ( 2406 PWs) bands (ev): -10.3381 -10.3293 -10.3023 -10.3004 -9.5200 -9.5032 -9.4488 -9.4458 -9.4450 -9.4403 -5.3404 -5.3401 -0.9330 -0.8337 2.0899 2.4036 3.0280 3.1049 5.9719 5.9726 6.1479 6.3574 11.0003 11.2661 11.9285 12.1616 k = 0.5294-0.2377 0.4082 ( 2406 PWs) bands (ev): -10.3372 -10.3301 -10.3022 -10.3006 -9.5185 -9.5049 -9.4484 -9.4459 -9.4445 -9.4407 -5.3407 -5.3404 -0.9265 -0.8469 2.1368 2.3867 3.0557 3.1114 5.9627 5.9722 6.0763 6.2578 11.0745 11.2991 12.0415 12.2352 k = 0.5221-0.2505 0.4082 ( 2402 PWs) bands (ev): -10.3363 -10.3309 -10.3020 -10.3008 -9.5168 -9.5066 -9.4481 -9.4462 -9.4439 -9.4410 -5.3409 -5.3407 -0.9193 -0.8595 2.1802 2.3667 3.0798 3.1176 5.9543 5.9754 6.0210 6.1736 11.1418 11.3176 12.1449 12.2942 k = 0.5147-0.2632 0.4082 ( 2402 PWs) bands (ev): -10.3354 -10.3318 -10.3018 -10.3011 -9.5152 -9.5084 -9.4478 -9.4465 -9.4433 -9.4414 -5.3411 -5.3410 -0.9112 -0.8714 2.2200 2.3437 3.0990 3.1221 5.9479 5.9796 5.9852 6.1059 11.2006 11.3215 12.2332 12.3344 k = 0.5074-0.2759 0.4082 ( 2406 PWs) bands (ev): -10.3345 -10.3327 -10.3017 -10.3013 -9.5135 -9.5101 -9.4475 -9.4469 -9.4428 -9.4418 -5.3412 -5.3412 -0.9024 -0.8825 2.2561 2.3177 3.1128 3.1236 5.9446 5.9578 5.9968 6.0550 11.2494 11.3110 12.3001 12.3511 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -10.3336 -10.3336 -10.3015 -10.3015 -9.5118 -9.5118 -9.4472 -9.4472 -9.4423 -9.4423 -5.3412 -5.3412 -0.8928 -0.8928 2.2886 2.2886 3.1208 3.1208 5.9467 5.9467 6.0195 6.0195 11.2866 11.2866 12.3402 12.3402 Writing output data file InBi.save init_run : 0.21s CPU 0.52s WALL ( 1 calls) electrons : 81.97s CPU 83.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 81.97s CPU 83.06s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 310 calls) cegterg : 76.84s CPU 77.64s WALL ( 522 calls) Called by sum_band: Called by *egterg: h_psi : 57.24s CPU 60.90s WALL ( 8105 calls) s_psi : 1.50s CPU 1.66s WALL ( 8105 calls) g_psi : 0.07s CPU 0.11s WALL ( 7273 calls) cdiaghg : 13.74s CPU 13.61s WALL ( 7583 calls) cegterg:over : 2.25s CPU 2.30s WALL ( 7273 calls) cegterg:upda : 0.86s CPU 0.96s WALL ( 7273 calls) cegterg:last : 0.52s CPU 0.69s WALL ( 1452 calls) Called by h_psi: h_psi:vloc : 55.01s CPU 58.20s WALL ( 8105 calls) h_psi:vnl : 2.21s CPU 2.63s WALL ( 8105 calls) add_vuspsi : 0.93s CPU 1.24s WALL ( 8105 calls) General routines calbec : 1.28s CPU 1.37s WALL ( 8105 calls) fft : 0.02s CPU 0.05s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 53.18s CPU 55.86s WALL ( 461904 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.01s CPU 0.05s WALL ( 620 calls) Parallel routines fft_scatter : 38.37s CPU 36.08s WALL ( 461927 calls) PWSCF : 1m31.90s CPU 1m35.77s WALL This run was terminated on: 14:27:43 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=