Program PWSCF v.5.1.1 starts on 19Jul2015 at 14: 4: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Sb2Te3.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 62 33 9 1427 546 88 Max 63 34 10 1430 556 90 Sum 2989 1591 473 68537 26451 4285 bravais-lattice index = 14 lattice parameter (alat) = 19.7417 a.u. unit-cell volume = 1078.8018 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.741732 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.916703 celldm(5)= 0.916703 celldm(6)= 0.916703 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.916703 0.399570 0.000000 ) a(3) = ( 0.916703 0.191103 0.350908 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.294221 -1.362953 ) b(2) = ( 0.000000 2.502689 -1.362953 ) b(3) = ( 0.000000 0.000000 2.849753 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 276 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 2) = ( 0.0116279 -0.0266770 -0.0158483), wk = 0.0036232 k( 3) = ( 0.0232558 -0.0533540 -0.0316966), wk = 0.0036232 k( 4) = ( 0.0348837 -0.0800310 -0.0475449), wk = 0.0036232 k( 5) = ( 0.0465116 -0.1067080 -0.0633932), wk = 0.0036232 k( 6) = ( 0.0581395 -0.1333849 -0.0792415), wk = 0.0036232 k( 7) = ( 0.0697674 -0.1600619 -0.0950898), wk = 0.0036232 k( 8) = ( 0.0813954 -0.1867389 -0.1109381), wk = 0.0036232 k( 9) = ( 0.0930233 -0.2134159 -0.1267864), wk = 0.0036232 k( 10) = ( 0.1046512 -0.2400929 -0.1426346), wk = 0.0036232 k( 11) = ( 0.1162791 -0.2667699 -0.1584829), wk = 0.0036232 k( 12) = ( 0.1279070 -0.2934469 -0.1743312), wk = 0.0036232 k( 13) = ( 0.1395349 -0.3201239 -0.1901795), wk = 0.0036232 k( 14) = ( 0.1511628 -0.3468009 -0.2060278), wk = 0.0036232 k( 15) = ( 0.1627907 -0.3734779 -0.2218761), wk = 0.0036232 k( 16) = ( 0.1744186 -0.4001549 -0.2377244), wk = 0.0036232 k( 17) = ( 0.1860465 -0.4268319 -0.2535727), wk = 0.0036232 k( 18) = ( 0.1976744 -0.4535089 -0.2694210), wk = 0.0036232 k( 19) = ( 0.2093023 -0.4801859 -0.2852693), wk = 0.0036232 k( 20) = ( 0.2209302 -0.5068628 -0.3011176), wk = 0.0036232 k( 21) = ( 0.2325581 -0.5335398 -0.3169659), wk = 0.0036232 k( 22) = ( 0.2441860 -0.5602168 -0.3328142), wk = 0.0036232 k( 23) = ( 0.2558140 -0.5868938 -0.3486625), wk = 0.0036232 k( 24) = ( 0.2674419 -0.6135708 -0.3645108), wk = 0.0036232 k( 25) = ( 0.2790698 -0.6402478 -0.3803591), wk = 0.0036232 k( 26) = ( 0.2906977 -0.6669248 -0.3962073), wk = 0.0036232 k( 27) = ( 0.3023256 -0.6936018 -0.4120556), wk = 0.0036232 k( 28) = ( 0.3139535 -0.7202788 -0.4279039), wk = 0.0036232 k( 29) = ( 0.3255814 -0.7469558 -0.4437522), wk = 0.0036232 k( 30) = ( 0.3372093 -0.7736328 -0.4596005), wk = 0.0036232 k( 31) = ( 0.3488372 -0.8003098 -0.4754488), wk = 0.0036232 k( 32) = ( 0.3604651 -0.8269868 -0.4912971), wk = 0.0036232 k( 33) = ( 0.3720930 -0.8536637 -0.5071454), wk = 0.0036232 k( 34) = ( 0.3837209 -0.8803407 -0.5229937), wk = 0.0036232 k( 35) = ( 0.3953488 -0.9070177 -0.5388420), wk = 0.0036232 k( 36) = ( 0.4069767 -0.9336947 -0.5546903), wk = 0.0036232 k( 37) = ( 0.4186047 -0.9603717 -0.5705386), wk = 0.0036232 k( 38) = ( 0.4302326 -0.9870487 -0.5863869), wk = 0.0036232 k( 39) = ( 0.4418605 -1.0137257 -0.6022352), wk = 0.0036232 k( 40) = ( 0.4534884 -1.0404027 -0.6180835), wk = 0.0036232 k( 41) = ( 0.4651163 -1.0670797 -0.6339318), wk = 0.0036232 k( 42) = ( 0.4767442 -1.0937567 -0.6497801), wk = 0.0036232 k( 43) = ( 0.4883721 -1.1204336 -0.6656283), wk = 0.0036232 k( 44) = ( 0.5000000 -1.1471106 -0.6814766), wk = 0.0036232 k( 45) = ( 0.5000000 -1.1471106 -0.6814766), wk = 0.0036232 k( 46) = ( 0.5000000 -1.1307536 -0.7090100), wk = 0.0036232 k( 47) = ( 0.5000000 -1.1143966 -0.7365433), wk = 0.0036232 k( 48) = ( 0.5000000 -1.0980395 -0.7640766), wk = 0.0036232 k( 49) = ( 0.5000000 -1.0816825 -0.7916100), wk = 0.0036232 k( 50) = ( 0.5000000 -1.0653255 -0.8191433), wk = 0.0036232 k( 51) = ( 0.5000000 -1.0489685 -0.8466766), wk = 0.0036232 k( 52) = ( 0.5000000 -1.0326115 -0.8742099), wk = 0.0036232 k( 53) = ( 0.5000000 -1.0162544 -0.9017433), wk = 0.0036232 k( 54) = ( 0.5000000 -0.9998974 -0.9292766), wk = 0.0036232 k( 55) = ( 0.5000000 -0.9835404 -0.9568099), wk = 0.0036232 k( 56) = ( 0.5000000 -0.9671833 -0.9843433), wk = 0.0036232 k( 57) = ( 0.5000000 -0.9508263 -1.0118766), wk = 0.0036232 k( 58) = ( 0.5000000 -0.9344693 -1.0394100), wk = 0.0036232 k( 59) = ( 0.5000000 -0.9181122 -1.0669433), wk = 0.0036232 k( 60) = ( 0.5000000 -0.9017552 -1.0944766), wk = 0.0036232 k( 61) = ( 0.5000000 -0.8853982 -1.1220099), wk = 0.0036232 k( 62) = ( 0.5000000 -0.8690412 -1.1495432), wk = 0.0036232 k( 63) = ( 0.5000000 -0.8526841 -1.1770766), wk = 0.0036232 k( 64) = ( 0.5000000 -0.8363271 -1.2046099), wk = 0.0036232 k( 65) = ( 0.5000000 -0.8199701 -1.2321432), wk = 0.0036232 k( 66) = ( 0.5000000 -0.8036131 -1.2596766), wk = 0.0036232 k( 67) = ( 0.5000000 -0.7872560 -1.2872099), wk = 0.0036232 k( 68) = ( 0.5000000 -0.7708990 -1.3147433), wk = 0.0036232 k( 69) = ( 0.5000000 -0.7545420 -1.3422766), wk = 0.0036232 k( 70) = ( 0.5000000 -0.7381849 -1.3698099), wk = 0.0036232 k( 71) = ( 0.5000000 -0.7218279 -1.3973432), wk = 0.0036232 k( 72) = ( 0.5000000 -0.7054709 -1.4248766), wk = 0.0036232 k( 73) = ( 0.8235339 -0.6380246 -1.3010300), wk = 0.0036232 k( 74) = ( 0.8167936 -0.6225609 -1.2726351), wk = 0.0036232 k( 75) = ( 0.8100533 -0.6070971 -1.2442403), wk = 0.0036232 k( 76) = ( 0.8033130 -0.5916334 -1.2158454), wk = 0.0036232 k( 77) = ( 0.7965727 -0.5761697 -1.1874505), wk = 0.0036232 k( 78) = ( 0.7898324 -0.5607060 -1.1590557), wk = 0.0036232 k( 79) = ( 0.7830921 -0.5452423 -1.1306608), wk = 0.0036232 k( 80) = ( 0.7763519 -0.5297786 -1.1022660), wk = 0.0036232 k( 81) = ( 0.7696116 -0.5143148 -1.0738711), wk = 0.0036232 k( 82) = ( 0.7628713 -0.4988511 -1.0454762), wk = 0.0036232 k( 83) = ( 0.7561310 -0.4833874 -1.0170814), wk = 0.0036232 k( 84) = ( 0.7493907 -0.4679237 -0.9886865), wk = 0.0036232 k( 85) = ( 0.7426504 -0.4524600 -0.9602916), wk = 0.0036232 k( 86) = ( 0.7359101 -0.4369963 -0.9318968), wk = 0.0036232 k( 87) = ( 0.7291698 -0.4215326 -0.9035020), wk = 0.0036232 k( 88) = ( 0.7224295 -0.4060688 -0.8751071), wk = 0.0036232 k( 89) = ( 0.7156893 -0.3906051 -0.8467122), wk = 0.0036232 k( 90) = ( 0.7089490 -0.3751414 -0.8183174), wk = 0.0036232 k( 91) = ( 0.7022087 -0.3596777 -0.7899225), wk = 0.0036232 k( 92) = ( 0.6954684 -0.3442140 -0.7615276), wk = 0.0036232 k( 93) = ( 0.6887281 -0.3287503 -0.7331328), wk = 0.0036232 k( 94) = ( 0.6819878 -0.3132865 -0.7047379), wk = 0.0036232 k( 95) = ( 0.6752475 -0.2978228 -0.6763431), wk = 0.0036232 k( 96) = ( 0.6685072 -0.2823591 -0.6479482), wk = 0.0036232 k( 97) = ( 0.6617669 -0.2668954 -0.6195533), wk = 0.0036232 k( 98) = ( 0.6550267 -0.2514317 -0.5911585), wk = 0.0036232 k( 99) = ( 0.6482864 -0.2359680 -0.5627636), wk = 0.0036232 k( 100) = ( 0.6415461 -0.2205042 -0.5343687), wk = 0.0036232 k( 101) = ( 0.6348058 -0.2050405 -0.5059739), wk = 0.0036232 k( 102) = ( 0.6280655 -0.1895768 -0.4775791), wk = 0.0036232 k( 103) = ( 0.6213252 -0.1741131 -0.4491842), wk = 0.0036232 k( 104) = ( 0.6145849 -0.1586494 -0.4207893), wk = 0.0036232 k( 105) = ( 0.6078446 -0.1431857 -0.3923945), wk = 0.0036232 k( 106) = ( 0.6011043 -0.1277220 -0.3639996), wk = 0.0036232 k( 107) = ( 0.5943641 -0.1122582 -0.3356047), wk = 0.0036232 k( 108) = ( 0.5876238 -0.0967945 -0.3072099), wk = 0.0036232 k( 109) = ( 0.5808835 -0.0813308 -0.2788150), wk = 0.0036232 k( 110) = ( 0.5741432 -0.0658671 -0.2504202), wk = 0.0036232 k( 111) = ( 0.5674029 -0.0504034 -0.2220253), wk = 0.0036232 k( 112) = ( 0.5606626 -0.0349397 -0.1936304), wk = 0.0036232 k( 113) = ( 0.5539223 -0.0194759 -0.1652356), wk = 0.0036232 k( 114) = ( 0.5471820 -0.0040122 -0.1368407), wk = 0.0036232 k( 115) = ( 0.5404417 0.0114515 -0.1084459), wk = 0.0036232 k( 116) = ( 0.5337015 0.0269152 -0.0800510), wk = 0.0036232 k( 117) = ( 0.5269612 0.0423789 -0.0516562), wk = 0.0036232 k( 118) = ( 0.5202209 0.0578426 -0.0232613), wk = 0.0036232 k( 119) = ( 0.5134806 0.0733063 0.0051336), wk = 0.0036232 k( 120) = ( 0.5067403 0.0887700 0.0335284), wk = 0.0036232 k( 121) = ( 0.5000000 0.1042338 0.0619233), wk = 0.0036232 k( 122) = ( 0.5000000 0.1042338 0.0619233), wk = 0.0036232 k( 123) = ( 0.4687500 0.0977192 0.0580531), wk = 0.0036232 k( 124) = ( 0.4375000 0.0912045 0.0541829), wk = 0.0036232 k( 125) = ( 0.4062500 0.0846899 0.0503127), wk = 0.0036232 k( 126) = ( 0.3750000 0.0781753 0.0464425), wk = 0.0036232 k( 127) = ( 0.3437500 0.0716607 0.0425723), wk = 0.0036232 k( 128) = ( 0.3125000 0.0651461 0.0387021), wk = 0.0036232 k( 129) = ( 0.2812500 0.0586315 0.0348319), wk = 0.0036232 k( 130) = ( 0.2500000 0.0521169 0.0309616), wk = 0.0036232 k( 131) = ( 0.2187500 0.0456023 0.0270914), wk = 0.0036232 k( 132) = ( 0.1875000 0.0390877 0.0232212), wk = 0.0036232 k( 133) = ( 0.1562500 0.0325731 0.0193510), wk = 0.0036232 k( 134) = ( 0.1250000 0.0260584 0.0154808), wk = 0.0036232 k( 135) = ( 0.0937500 0.0195438 0.0116106), wk = 0.0036232 k( 136) = ( 0.0625000 0.0130292 0.0077404), wk = 0.0036232 k( 137) = ( 0.0312500 0.0065146 0.0038702), wk = 0.0036232 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 140) = ( 0.0067647 -0.0155196 -0.0284975), wk = 0.0036232 k( 141) = ( 0.0135293 -0.0310393 -0.0569951), wk = 0.0036232 k( 142) = ( 0.0202940 -0.0465589 -0.0854926), wk = 0.0036232 k( 143) = ( 0.0270586 -0.0620785 -0.1139901), wk = 0.0036232 k( 144) = ( 0.0338233 -0.0775982 -0.1424877), wk = 0.0036232 k( 145) = ( 0.0405880 -0.0931178 -0.1709852), wk = 0.0036232 k( 146) = ( 0.0473526 -0.1086374 -0.1994827), wk = 0.0036232 k( 147) = ( 0.0541173 -0.1241570 -0.2279803), wk = 0.0036232 k( 148) = ( 0.0608819 -0.1396767 -0.2564778), wk = 0.0036232 k( 149) = ( 0.0676466 -0.1551963 -0.2849753), wk = 0.0036232 k( 150) = ( 0.0744113 -0.1707159 -0.3134728), wk = 0.0036232 k( 151) = ( 0.0811759 -0.1862355 -0.3419704), wk = 0.0036232 k( 152) = ( 0.0879406 -0.2017552 -0.3704679), wk = 0.0036232 k( 153) = ( 0.0947053 -0.2172748 -0.3989655), wk = 0.0036232 k( 154) = ( 0.1014699 -0.2327945 -0.4274630), wk = 0.0036232 k( 155) = ( 0.1082346 -0.2483141 -0.4559605), wk = 0.0036232 k( 156) = ( 0.1149992 -0.2638337 -0.4844580), wk = 0.0036232 k( 157) = ( 0.1217639 -0.2793533 -0.5129556), wk = 0.0036232 k( 158) = ( 0.1285286 -0.2948730 -0.5414531), wk = 0.0036232 k( 159) = ( 0.1352932 -0.3103926 -0.5699506), wk = 0.0036232 k( 160) = ( 0.1420579 -0.3259122 -0.5984481), wk = 0.0036232 k( 161) = ( 0.1488225 -0.3414319 -0.6269457), wk = 0.0036232 k( 162) = ( 0.1555872 -0.3569515 -0.6554432), wk = 0.0036232 k( 163) = ( 0.1623519 -0.3724711 -0.6839408), wk = 0.0036232 k( 164) = ( 0.1691165 -0.3879907 -0.7124383), wk = 0.0036232 k( 165) = ( 0.1758812 -0.4035104 -0.7409358), wk = 0.0036232 k( 166) = ( 0.1826458 -0.4190300 -0.7694333), wk = 0.0036232 k( 167) = ( 0.1894105 -0.4345496 -0.7979309), wk = 0.0036232 k( 168) = ( 0.1961752 -0.4500693 -0.8264284), wk = 0.0036232 k( 169) = ( 0.2029398 -0.4655889 -0.8549259), wk = 0.0036232 k( 170) = ( 0.2097045 -0.4811085 -0.8834235), wk = 0.0036232 k( 171) = ( 0.2164692 -0.4966282 -0.9119210), wk = 0.0036232 k( 172) = ( 0.2232338 -0.5121478 -0.9404185), wk = 0.0036232 k( 173) = ( 0.2299985 -0.5276674 -0.9689161), wk = 0.0036232 k( 174) = ( 0.2367631 -0.5431870 -0.9974136), wk = 0.0036232 k( 175) = ( 0.2435278 -0.5587067 -1.0259111), wk = 0.0036232 k( 176) = ( 0.2502925 -0.5742263 -1.0544087), wk = 0.0036232 k( 177) = ( 0.2570571 -0.5897459 -1.0829062), wk = 0.0036232 k( 178) = ( 0.2638218 -0.6052655 -1.1114037), wk = 0.0036232 k( 179) = ( 0.2705864 -0.6207852 -1.1399013), wk = 0.0036232 k( 180) = ( 0.2773511 -0.6363048 -1.1683988), wk = 0.0036232 k( 181) = ( 0.2841158 -0.6518244 -1.1968963), wk = 0.0036232 k( 182) = ( 0.2908804 -0.6673441 -1.2253939), wk = 0.0036232 k( 183) = ( 0.2976451 -0.6828637 -1.2538914), wk = 0.0036232 k( 184) = ( 0.3044097 -0.6983833 -1.2823889), wk = 0.0036232 k( 185) = ( 0.3111744 -0.7139030 -1.3108864), wk = 0.0036232 k( 186) = ( 0.3179391 -0.7294226 -1.3393840), wk = 0.0036232 k( 187) = ( 0.3247037 -0.7449422 -1.3678815), wk = 0.0036232 k( 188) = ( 0.3314684 -0.7604619 -1.3963791), wk = 0.0036232 k( 189) = ( 0.3382331 -0.7759815 -1.4248766), wk = 0.0036232 k( 190) = ( 0.6617669 -0.6717477 -1.3629533), wk = 0.0036232 k( 191) = ( 0.6550267 -0.6394151 -1.3629533), wk = 0.0036232 k( 192) = ( 0.6482864 -0.6070826 -1.3629533), wk = 0.0036232 k( 193) = ( 0.6415461 -0.5747500 -1.3629533), wk = 0.0036232 k( 194) = ( 0.6348058 -0.5424175 -1.3629533), wk = 0.0036232 k( 195) = ( 0.6280655 -0.5100849 -1.3629533), wk = 0.0036232 k( 196) = ( 0.6213252 -0.4777524 -1.3629533), wk = 0.0036232 k( 197) = ( 0.6145849 -0.4454198 -1.3629533), wk = 0.0036232 k( 198) = ( 0.6078446 -0.4130872 -1.3629533), wk = 0.0036232 k( 199) = ( 0.6011043 -0.3807547 -1.3629533), wk = 0.0036232 k( 200) = ( 0.5943641 -0.3484221 -1.3629533), wk = 0.0036232 k( 201) = ( 0.5876238 -0.3160895 -1.3629533), wk = 0.0036232 k( 202) = ( 0.5808835 -0.2837570 -1.3629533), wk = 0.0036232 k( 203) = ( 0.5741432 -0.2514244 -1.3629533), wk = 0.0036232 k( 204) = ( 0.5674029 -0.2190918 -1.3629533), wk = 0.0036232 k( 205) = ( 0.5606626 -0.1867593 -1.3629533), wk = 0.0036232 k( 206) = ( 0.5539223 -0.1544267 -1.3629533), wk = 0.0036232 k( 207) = ( 0.5471820 -0.1220941 -1.3629533), wk = 0.0036232 k( 208) = ( 0.5404417 -0.0897616 -1.3629533), wk = 0.0036232 k( 209) = ( 0.5337015 -0.0574291 -1.3629533), wk = 0.0036232 k( 210) = ( 0.5269612 -0.0250965 -1.3629533), wk = 0.0036232 k( 211) = ( 0.5202209 0.0072361 -1.3629533), wk = 0.0036232 k( 212) = ( 0.5134806 0.0395686 -1.3629533), wk = 0.0036232 k( 213) = ( 0.5067403 0.0719012 -1.3629533), wk = 0.0036232 k( 214) = ( 0.5000000 0.1042338 -1.3629533), wk = 0.0036232 k( 215) = ( 0.5000000 0.1042338 -1.3629533), wk = 0.0036232 k( 216) = ( 0.5269612 0.1098543 -1.3526327), wk = 0.0036232 k( 217) = ( 0.5539223 0.1154748 -1.3423122), wk = 0.0036232 k( 218) = ( 0.5808835 0.1210953 -1.3319916), wk = 0.0036232 k( 219) = ( 0.6078446 0.1267159 -1.3216711), wk = 0.0036232 k( 220) = ( 0.6348058 0.1323364 -1.3113505), wk = 0.0036232 k( 221) = ( 0.6617669 0.1379569 -1.3010300), wk = 0.0036232 k( 222) = ( 0.6617669 0.1379569 -1.3010300), wk = 0.0036232 k( 223) = ( 0.6579154 0.1371540 -1.2685787), wk = 0.0036232 k( 224) = ( 0.6540638 0.1363511 -1.2361274), wk = 0.0036232 k( 225) = ( 0.6502122 0.1355481 -1.2036762), wk = 0.0036232 k( 226) = ( 0.6463606 0.1347452 -1.1712249), wk = 0.0036232 k( 227) = ( 0.6425090 0.1339423 -1.1387736), wk = 0.0036232 k( 228) = ( 0.6386574 0.1331393 -1.1063224), wk = 0.0036232 k( 229) = ( 0.6348058 0.1323364 -1.0738711), wk = 0.0036232 k( 230) = ( 0.6309542 0.1315335 -1.0414198), wk = 0.0036232 k( 231) = ( 0.6271026 0.1307305 -1.0089686), wk = 0.0036232 k( 232) = ( 0.6232510 0.1299276 -0.9765173), wk = 0.0036232 k( 233) = ( 0.6193994 0.1291247 -0.9440660), wk = 0.0036232 k( 234) = ( 0.6155478 0.1283217 -0.9116148), wk = 0.0036232 k( 235) = ( 0.6116962 0.1275188 -0.8791635), wk = 0.0036232 k( 236) = ( 0.6078446 0.1267159 -0.8467122), wk = 0.0036232 k( 237) = ( 0.6039930 0.1259129 -0.8142609), wk = 0.0036232 k( 238) = ( 0.6001414 0.1251100 -0.7818097), wk = 0.0036232 k( 239) = ( 0.5962899 0.1243071 -0.7493584), wk = 0.0036232 k( 240) = ( 0.5924383 0.1235041 -0.7169071), wk = 0.0036232 k( 241) = ( 0.5885867 0.1227012 -0.6844559), wk = 0.0036232 k( 242) = ( 0.5847351 0.1218983 -0.6520046), wk = 0.0036232 k( 243) = ( 0.5808835 0.1210953 -0.6195533), wk = 0.0036232 k( 244) = ( 0.5770319 0.1202924 -0.5871021), wk = 0.0036232 k( 245) = ( 0.5731803 0.1194895 -0.5546508), wk = 0.0036232 k( 246) = ( 0.5693287 0.1186865 -0.5221995), wk = 0.0036232 k( 247) = ( 0.5654771 0.1178836 -0.4897483), wk = 0.0036232 k( 248) = ( 0.5616255 0.1170807 -0.4572970), wk = 0.0036232 k( 249) = ( 0.5577739 0.1162777 -0.4248457), wk = 0.0036232 k( 250) = ( 0.5539223 0.1154748 -0.3923945), wk = 0.0036232 k( 251) = ( 0.5500707 0.1146719 -0.3599432), wk = 0.0036232 k( 252) = ( 0.5462191 0.1138690 -0.3274919), wk = 0.0036232 k( 253) = ( 0.5423675 0.1130660 -0.2950407), wk = 0.0036232 k( 254) = ( 0.5385159 0.1122631 -0.2625894), wk = 0.0036232 k( 255) = ( 0.5346643 0.1114602 -0.2301381), wk = 0.0036232 k( 256) = ( 0.5308128 0.1106572 -0.1976868), wk = 0.0036232 k( 257) = ( 0.5269612 0.1098543 -0.1652356), wk = 0.0036232 k( 258) = ( 0.5231096 0.1090514 -0.1327843), wk = 0.0036232 k( 259) = ( 0.5192580 0.1082484 -0.1003330), wk = 0.0036232 k( 260) = ( 0.5154064 0.1074455 -0.0678818), wk = 0.0036232 k( 261) = ( 0.5115548 0.1066426 -0.0354305), wk = 0.0036232 k( 262) = ( 0.5077032 0.1058396 -0.0029793), wk = 0.0036232 k( 263) = ( 0.5038516 0.1050367 0.0294720), wk = 0.0036232 k( 264) = ( 0.5000000 0.1042338 0.0619233), wk = 0.0036232 k( 265) = ( 0.5000000 -1.1471106 -0.6814766), wk = 0.0036232 k( 266) = ( 0.5294122 -1.1376348 -0.6758472), wk = 0.0036232 k( 267) = ( 0.5588243 -1.1281590 -0.6702178), wk = 0.0036232 k( 268) = ( 0.5882365 -1.1186832 -0.6645885), wk = 0.0036232 k( 269) = ( 0.6176487 -1.1092075 -0.6589591), wk = 0.0036232 k( 270) = ( 0.6470609 -1.0997317 -0.6533297), wk = 0.0036232 k( 271) = ( 0.6764730 -1.0902559 -0.6477003), wk = 0.0036232 k( 272) = ( 0.7058852 -1.0807801 -0.6420709), wk = 0.0036232 k( 273) = ( 0.7352974 -1.0713043 -0.6364415), wk = 0.0036232 k( 274) = ( 0.7647095 -1.0618285 -0.6308121), wk = 0.0036232 k( 275) = ( 0.7941217 -1.0523527 -0.6251827), wk = 0.0036232 k( 276) = ( 0.8235339 -1.0428769 -0.6195533), wk = 0.0036232 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 2) = ( 0.0116279 0.0000000 0.0000000), wk = 0.0036232 k( 3) = ( 0.0232558 0.0000000 0.0000000), wk = 0.0036232 k( 4) = ( 0.0348837 0.0000000 0.0000000), wk = 0.0036232 k( 5) = ( 0.0465116 0.0000000 0.0000000), wk = 0.0036232 k( 6) = ( 0.0581395 0.0000000 0.0000000), wk = 0.0036232 k( 7) = ( 0.0697674 0.0000000 0.0000000), wk = 0.0036232 k( 8) = ( 0.0813954 0.0000000 0.0000000), wk = 0.0036232 k( 9) = ( 0.0930233 0.0000000 0.0000000), wk = 0.0036232 k( 10) = ( 0.1046512 0.0000000 0.0000000), wk = 0.0036232 k( 11) = ( 0.1162791 0.0000000 0.0000000), wk = 0.0036232 k( 12) = ( 0.1279070 0.0000000 0.0000000), wk = 0.0036232 k( 13) = ( 0.1395349 0.0000000 0.0000000), wk = 0.0036232 k( 14) = ( 0.1511628 -0.0000000 0.0000000), wk = 0.0036232 k( 15) = ( 0.1627907 0.0000000 0.0000000), wk = 0.0036232 k( 16) = ( 0.1744186 0.0000000 0.0000000), wk = 0.0036232 k( 17) = ( 0.1860465 0.0000000 0.0000000), wk = 0.0036232 k( 18) = ( 0.1976744 0.0000000 0.0000000), wk = 0.0036232 k( 19) = ( 0.2093023 0.0000000 0.0000000), wk = 0.0036232 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0036232 k( 21) = ( 0.2325581 0.0000000 0.0000000), wk = 0.0036232 k( 22) = ( 0.2441860 0.0000000 0.0000000), wk = 0.0036232 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0036232 k( 24) = ( 0.2674419 0.0000000 0.0000000), wk = 0.0036232 k( 25) = ( 0.2790698 0.0000000 0.0000000), wk = 0.0036232 k( 26) = ( 0.2906977 0.0000000 0.0000000), wk = 0.0036232 k( 27) = ( 0.3023256 -0.0000000 0.0000000), wk = 0.0036232 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0036232 k( 29) = ( 0.3255814 0.0000000 0.0000000), wk = 0.0036232 k( 30) = ( 0.3372093 0.0000000 0.0000000), wk = 0.0036232 k( 31) = ( 0.3488372 -0.0000000 0.0000000), wk = 0.0036232 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0036232 k( 33) = ( 0.3720930 0.0000000 0.0000000), wk = 0.0036232 k( 34) = ( 0.3837209 0.0000000 0.0000000), wk = 0.0036232 k( 35) = ( 0.3953488 0.0000000 0.0000000), wk = 0.0036232 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0036232 k( 37) = ( 0.4186047 -0.0000000 0.0000000), wk = 0.0036232 k( 38) = ( 0.4302326 0.0000000 0.0000000), wk = 0.0036232 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0036232 k( 40) = ( 0.4534884 -0.0000000 0.0000000), wk = 0.0036232 k( 41) = ( 0.4651163 0.0000000 0.0000000), wk = 0.0036232 k( 42) = ( 0.4767442 0.0000000 0.0000000), wk = 0.0036232 k( 43) = ( 0.4883721 0.0000000 0.0000000), wk = 0.0036232 k( 44) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036232 k( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036232 k( 46) = ( 0.5000000 0.0065358 -0.0065358), wk = 0.0036232 k( 47) = ( 0.5000000 0.0130716 -0.0130716), wk = 0.0036232 k( 48) = ( 0.5000000 0.0196073 -0.0196073), wk = 0.0036232 k( 49) = ( 0.5000000 0.0261431 -0.0261431), wk = 0.0036232 k( 50) = ( 0.5000000 0.0326789 -0.0326789), wk = 0.0036232 k( 51) = ( 0.5000000 0.0392147 -0.0392147), wk = 0.0036232 k( 52) = ( 0.5000000 0.0457505 -0.0457505), wk = 0.0036232 k( 53) = ( 0.5000000 0.0522863 -0.0522863), wk = 0.0036232 k( 54) = ( 0.5000000 0.0588220 -0.0588220), wk = 0.0036232 k( 55) = ( 0.5000000 0.0653578 -0.0653578), wk = 0.0036232 k( 56) = ( 0.5000000 0.0718936 -0.0718936), wk = 0.0036232 k( 57) = ( 0.5000000 0.0784294 -0.0784294), wk = 0.0036232 k( 58) = ( 0.5000000 0.0849652 -0.0849652), wk = 0.0036232 k( 59) = ( 0.5000000 0.0915010 -0.0915009), wk = 0.0036232 k( 60) = ( 0.5000000 0.0980367 -0.0980367), wk = 0.0036232 k( 61) = ( 0.5000000 0.1045725 -0.1045725), wk = 0.0036232 k( 62) = ( 0.5000000 0.1111083 -0.1111083), wk = 0.0036232 k( 63) = ( 0.5000000 0.1176441 -0.1176441), wk = 0.0036232 k( 64) = ( 0.5000000 0.1241799 -0.1241799), wk = 0.0036232 k( 65) = ( 0.5000000 0.1307156 -0.1307156), wk = 0.0036232 k( 66) = ( 0.5000000 0.1372514 -0.1372514), wk = 0.0036232 k( 67) = ( 0.5000000 0.1437872 -0.1437872), wk = 0.0036232 k( 68) = ( 0.5000000 0.1503230 -0.1503230), wk = 0.0036232 k( 69) = ( 0.5000000 0.1568588 -0.1568588), wk = 0.0036232 k( 70) = ( 0.5000000 0.1633945 -0.1633945), wk = 0.0036232 k( 71) = ( 0.5000000 0.1699303 -0.1699303), wk = 0.0036232 k( 72) = ( 0.5000000 0.1764661 -0.1764661), wk = 0.0036232 k( 73) = ( 0.8235339 0.5000000 0.1764661), wk = 0.0036232 k( 74) = ( 0.8167936 0.5000000 0.1832064), wk = 0.0036232 k( 75) = ( 0.8100533 0.5000000 0.1899467), wk = 0.0036232 k( 76) = ( 0.8033130 0.5000000 0.1966870), wk = 0.0036232 k( 77) = ( 0.7965727 0.5000000 0.2034273), wk = 0.0036232 k( 78) = ( 0.7898324 0.5000000 0.2101676), wk = 0.0036232 k( 79) = ( 0.7830921 0.5000000 0.2169079), wk = 0.0036232 k( 80) = ( 0.7763519 0.5000000 0.2236481), wk = 0.0036232 k( 81) = ( 0.7696116 0.5000000 0.2303884), wk = 0.0036232 k( 82) = ( 0.7628713 0.5000000 0.2371287), wk = 0.0036232 k( 83) = ( 0.7561310 0.5000000 0.2438690), wk = 0.0036232 k( 84) = ( 0.7493907 0.5000000 0.2506093), wk = 0.0036232 k( 85) = ( 0.7426504 0.5000000 0.2573496), wk = 0.0036232 k( 86) = ( 0.7359101 0.5000000 0.2640899), wk = 0.0036232 k( 87) = ( 0.7291698 0.5000000 0.2708302), wk = 0.0036232 k( 88) = ( 0.7224295 0.5000000 0.2775705), wk = 0.0036232 k( 89) = ( 0.7156893 0.5000000 0.2843107), wk = 0.0036232 k( 90) = ( 0.7089490 0.5000000 0.2910510), wk = 0.0036232 k( 91) = ( 0.7022087 0.5000000 0.2977913), wk = 0.0036232 k( 92) = ( 0.6954684 0.5000000 0.3045316), wk = 0.0036232 k( 93) = ( 0.6887281 0.5000000 0.3112719), wk = 0.0036232 k( 94) = ( 0.6819878 0.5000000 0.3180122), wk = 0.0036232 k( 95) = ( 0.6752475 0.5000000 0.3247525), wk = 0.0036232 k( 96) = ( 0.6685072 0.5000000 0.3314928), wk = 0.0036232 k( 97) = ( 0.6617669 0.5000000 0.3382331), wk = 0.0036232 k( 98) = ( 0.6550267 0.5000000 0.3449734), wk = 0.0036232 k( 99) = ( 0.6482864 0.5000000 0.3517136), wk = 0.0036232 k( 100) = ( 0.6415461 0.5000000 0.3584539), wk = 0.0036232 k( 101) = ( 0.6348058 0.5000000 0.3651942), wk = 0.0036232 k( 102) = ( 0.6280655 0.5000000 0.3719345), wk = 0.0036232 k( 103) = ( 0.6213252 0.5000000 0.3786748), wk = 0.0036232 k( 104) = ( 0.6145849 0.5000000 0.3854151), wk = 0.0036232 k( 105) = ( 0.6078446 0.5000000 0.3921554), wk = 0.0036232 k( 106) = ( 0.6011043 0.5000000 0.3988957), wk = 0.0036232 k( 107) = ( 0.5943641 0.5000000 0.4056360), wk = 0.0036232 k( 108) = ( 0.5876238 0.5000000 0.4123762), wk = 0.0036232 k( 109) = ( 0.5808835 0.5000000 0.4191165), wk = 0.0036232 k( 110) = ( 0.5741432 0.5000000 0.4258568), wk = 0.0036232 k( 111) = ( 0.5674029 0.5000000 0.4325971), wk = 0.0036232 k( 112) = ( 0.5606626 0.5000000 0.4393374), wk = 0.0036232 k( 113) = ( 0.5539223 0.5000000 0.4460777), wk = 0.0036232 k( 114) = ( 0.5471820 0.5000000 0.4528180), wk = 0.0036232 k( 115) = ( 0.5404417 0.5000000 0.4595583), wk = 0.0036232 k( 116) = ( 0.5337015 0.5000000 0.4662985), wk = 0.0036232 k( 117) = ( 0.5269612 0.5000000 0.4730388), wk = 0.0036232 k( 118) = ( 0.5202209 0.5000000 0.4797791), wk = 0.0036232 k( 119) = ( 0.5134806 0.5000000 0.4865194), wk = 0.0036232 k( 120) = ( 0.5067403 0.5000000 0.4932597), wk = 0.0036232 k( 121) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 122) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 123) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0036232 k( 124) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0036232 k( 125) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0036232 k( 126) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0036232 k( 127) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0036232 k( 128) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0036232 k( 129) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0036232 k( 130) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0036232 k( 131) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0036232 k( 132) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0036232 k( 133) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0036232 k( 134) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0036232 k( 135) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0036232 k( 136) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0036232 k( 137) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0036232 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 140) = ( 0.0067647 0.0000000 -0.0067647), wk = 0.0036232 k( 141) = ( 0.0135293 0.0000000 -0.0135293), wk = 0.0036232 k( 142) = ( 0.0202940 0.0000000 -0.0202940), wk = 0.0036232 k( 143) = ( 0.0270586 0.0000000 -0.0270586), wk = 0.0036232 k( 144) = ( 0.0338233 -0.0000000 -0.0338233), wk = 0.0036232 k( 145) = ( 0.0405880 0.0000000 -0.0405880), wk = 0.0036232 k( 146) = ( 0.0473526 0.0000000 -0.0473526), wk = 0.0036232 k( 147) = ( 0.0541173 0.0000000 -0.0541173), wk = 0.0036232 k( 148) = ( 0.0608819 0.0000000 -0.0608819), wk = 0.0036232 k( 149) = ( 0.0676466 0.0000000 -0.0676466), wk = 0.0036232 k( 150) = ( 0.0744113 0.0000000 -0.0744113), wk = 0.0036232 k( 151) = ( 0.0811759 -0.0000000 -0.0811759), wk = 0.0036232 k( 152) = ( 0.0879406 0.0000000 -0.0879406), wk = 0.0036232 k( 153) = ( 0.0947053 0.0000000 -0.0947053), wk = 0.0036232 k( 154) = ( 0.1014699 0.0000000 -0.1014699), wk = 0.0036232 k( 155) = ( 0.1082346 0.0000000 -0.1082346), wk = 0.0036232 k( 156) = ( 0.1149992 0.0000000 -0.1149992), wk = 0.0036232 k( 157) = ( 0.1217639 0.0000000 -0.1217639), wk = 0.0036232 k( 158) = ( 0.1285286 -0.0000000 -0.1285286), wk = 0.0036232 k( 159) = ( 0.1352932 0.0000000 -0.1352932), wk = 0.0036232 k( 160) = ( 0.1420579 0.0000000 -0.1420579), wk = 0.0036232 k( 161) = ( 0.1488225 0.0000000 -0.1488225), wk = 0.0036232 k( 162) = ( 0.1555872 0.0000000 -0.1555872), wk = 0.0036232 k( 163) = ( 0.1623519 0.0000000 -0.1623519), wk = 0.0036232 k( 164) = ( 0.1691165 0.0000000 -0.1691165), wk = 0.0036232 k( 165) = ( 0.1758812 0.0000000 -0.1758812), wk = 0.0036232 k( 166) = ( 0.1826458 0.0000000 -0.1826458), wk = 0.0036232 k( 167) = ( 0.1894105 0.0000000 -0.1894105), wk = 0.0036232 k( 168) = ( 0.1961752 0.0000000 -0.1961752), wk = 0.0036232 k( 169) = ( 0.2029398 0.0000000 -0.2029398), wk = 0.0036232 k( 170) = ( 0.2097045 0.0000000 -0.2097045), wk = 0.0036232 k( 171) = ( 0.2164692 0.0000000 -0.2164692), wk = 0.0036232 k( 172) = ( 0.2232338 0.0000000 -0.2232338), wk = 0.0036232 k( 173) = ( 0.2299985 0.0000000 -0.2299985), wk = 0.0036232 k( 174) = ( 0.2367631 0.0000000 -0.2367631), wk = 0.0036232 k( 175) = ( 0.2435278 0.0000000 -0.2435278), wk = 0.0036232 k( 176) = ( 0.2502925 0.0000000 -0.2502925), wk = 0.0036232 k( 177) = ( 0.2570571 -0.0000000 -0.2570571), wk = 0.0036232 k( 178) = ( 0.2638218 0.0000000 -0.2638218), wk = 0.0036232 k( 179) = ( 0.2705864 0.0000000 -0.2705864), wk = 0.0036232 k( 180) = ( 0.2773511 0.0000000 -0.2773511), wk = 0.0036232 k( 181) = ( 0.2841158 0.0000000 -0.2841158), wk = 0.0036232 k( 182) = ( 0.2908804 -0.0000000 -0.2908804), wk = 0.0036232 k( 183) = ( 0.2976451 0.0000000 -0.2976451), wk = 0.0036232 k( 184) = ( 0.3044097 0.0000000 -0.3044097), wk = 0.0036232 k( 185) = ( 0.3111744 0.0000000 -0.3111744), wk = 0.0036232 k( 186) = ( 0.3179391 0.0000000 -0.3179391), wk = 0.0036232 k( 187) = ( 0.3247037 0.0000000 -0.3247037), wk = 0.0036232 k( 188) = ( 0.3314684 0.0000000 -0.3314684), wk = 0.0036232 k( 189) = ( 0.3382331 0.0000000 -0.3382331), wk = 0.0036232 k( 190) = ( 0.6617669 0.3382331 0.0000000), wk = 0.0036232 k( 191) = ( 0.6550267 0.3449734 0.0000000), wk = 0.0036232 k( 192) = ( 0.6482864 0.3517136 0.0000000), wk = 0.0036232 k( 193) = ( 0.6415461 0.3584539 0.0000000), wk = 0.0036232 k( 194) = ( 0.6348058 0.3651942 0.0000000), wk = 0.0036232 k( 195) = ( 0.6280655 0.3719345 0.0000000), wk = 0.0036232 k( 196) = ( 0.6213252 0.3786748 0.0000000), wk = 0.0036232 k( 197) = ( 0.6145849 0.3854151 0.0000000), wk = 0.0036232 k( 198) = ( 0.6078446 0.3921554 -0.0000000), wk = 0.0036232 k( 199) = ( 0.6011043 0.3988957 0.0000000), wk = 0.0036232 k( 200) = ( 0.5943641 0.4056360 0.0000000), wk = 0.0036232 k( 201) = ( 0.5876238 0.4123762 0.0000000), wk = 0.0036232 k( 202) = ( 0.5808835 0.4191165 0.0000000), wk = 0.0036232 k( 203) = ( 0.5741432 0.4258568 0.0000000), wk = 0.0036232 k( 204) = ( 0.5674029 0.4325971 0.0000000), wk = 0.0036232 k( 205) = ( 0.5606626 0.4393374 0.0000000), wk = 0.0036232 k( 206) = ( 0.5539223 0.4460777 0.0000000), wk = 0.0036232 k( 207) = ( 0.5471820 0.4528180 -0.0000000), wk = 0.0036232 k( 208) = ( 0.5404417 0.4595583 0.0000000), wk = 0.0036232 k( 209) = ( 0.5337015 0.4662986 0.0000000), wk = 0.0036232 k( 210) = ( 0.5269612 0.4730388 0.0000000), wk = 0.0036232 k( 211) = ( 0.5202209 0.4797791 0.0000000), wk = 0.0036232 k( 212) = ( 0.5134806 0.4865194 0.0000000), wk = 0.0036232 k( 213) = ( 0.5067403 0.4932597 0.0000000), wk = 0.0036232 k( 214) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036232 k( 215) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036232 k( 216) = ( 0.5269612 0.5269612 0.0294110), wk = 0.0036232 k( 217) = ( 0.5539223 0.5539223 0.0588220), wk = 0.0036232 k( 218) = ( 0.5808835 0.5808835 0.0882331), wk = 0.0036232 k( 219) = ( 0.6078446 0.6078446 0.1176441), wk = 0.0036232 k( 220) = ( 0.6348058 0.6348058 0.1470551), wk = 0.0036232 k( 221) = ( 0.6617669 0.6617669 0.1764661), wk = 0.0036232 k( 222) = ( 0.6617669 0.6617669 0.1764661), wk = 0.0036232 k( 223) = ( 0.6579154 0.6579154 0.1841693), wk = 0.0036232 k( 224) = ( 0.6540638 0.6540638 0.1918725), wk = 0.0036232 k( 225) = ( 0.6502122 0.6502122 0.1995757), wk = 0.0036232 k( 226) = ( 0.6463606 0.6463606 0.2072789), wk = 0.0036232 k( 227) = ( 0.6425090 0.6425090 0.2149821), wk = 0.0036232 k( 228) = ( 0.6386574 0.6386574 0.2226852), wk = 0.0036232 k( 229) = ( 0.6348058 0.6348058 0.2303884), wk = 0.0036232 k( 230) = ( 0.6309542 0.6309542 0.2380916), wk = 0.0036232 k( 231) = ( 0.6271026 0.6271026 0.2457948), wk = 0.0036232 k( 232) = ( 0.6232510 0.6232510 0.2534980), wk = 0.0036232 k( 233) = ( 0.6193994 0.6193994 0.2612012), wk = 0.0036232 k( 234) = ( 0.6155478 0.6155478 0.2689044), wk = 0.0036232 k( 235) = ( 0.6116962 0.6116962 0.2766076), wk = 0.0036232 k( 236) = ( 0.6078446 0.6078446 0.2843107), wk = 0.0036232 k( 237) = ( 0.6039930 0.6039930 0.2920139), wk = 0.0036232 k( 238) = ( 0.6001414 0.6001414 0.2997171), wk = 0.0036232 k( 239) = ( 0.5962899 0.5962899 0.3074203), wk = 0.0036232 k( 240) = ( 0.5924383 0.5924383 0.3151235), wk = 0.0036232 k( 241) = ( 0.5885867 0.5885867 0.3228267), wk = 0.0036232 k( 242) = ( 0.5847351 0.5847351 0.3305299), wk = 0.0036232 k( 243) = ( 0.5808835 0.5808835 0.3382331), wk = 0.0036232 k( 244) = ( 0.5770319 0.5770319 0.3459363), wk = 0.0036232 k( 245) = ( 0.5731803 0.5731803 0.3536394), wk = 0.0036232 k( 246) = ( 0.5693287 0.5693287 0.3613426), wk = 0.0036232 k( 247) = ( 0.5654771 0.5654771 0.3690458), wk = 0.0036232 k( 248) = ( 0.5616255 0.5616255 0.3767490), wk = 0.0036232 k( 249) = ( 0.5577739 0.5577739 0.3844522), wk = 0.0036232 k( 250) = ( 0.5539223 0.5539223 0.3921554), wk = 0.0036232 k( 251) = ( 0.5500707 0.5500707 0.3998586), wk = 0.0036232 k( 252) = ( 0.5462191 0.5462191 0.4075618), wk = 0.0036232 k( 253) = ( 0.5423675 0.5423675 0.4152649), wk = 0.0036232 k( 254) = ( 0.5385159 0.5385159 0.4229681), wk = 0.0036232 k( 255) = ( 0.5346643 0.5346643 0.4306713), wk = 0.0036232 k( 256) = ( 0.5308128 0.5308128 0.4383745), wk = 0.0036232 k( 257) = ( 0.5269612 0.5269612 0.4460777), wk = 0.0036232 k( 258) = ( 0.5231096 0.5231096 0.4537809), wk = 0.0036232 k( 259) = ( 0.5192580 0.5192580 0.4614841), wk = 0.0036232 k( 260) = ( 0.5154064 0.5154064 0.4691873), wk = 0.0036232 k( 261) = ( 0.5115548 0.5115548 0.4768904), wk = 0.0036232 k( 262) = ( 0.5077032 0.5077032 0.4845936), wk = 0.0036232 k( 263) = ( 0.5038516 0.5038516 0.4922968), wk = 0.0036232 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 265) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036232 k( 266) = ( 0.5294122 0.0307485 0.0307485), wk = 0.0036232 k( 267) = ( 0.5588243 0.0614969 0.0614969), wk = 0.0036232 k( 268) = ( 0.5882365 0.0922454 0.0922454), wk = 0.0036232 k( 269) = ( 0.6176487 0.1229938 0.1229938), wk = 0.0036232 k( 270) = ( 0.6470609 0.1537423 0.1537423), wk = 0.0036232 k( 271) = ( 0.6764730 0.1844908 0.1844908), wk = 0.0036232 k( 272) = ( 0.7058852 0.2152392 0.2152392), wk = 0.0036232 k( 273) = ( 0.7352974 0.2459877 0.2459877), wk = 0.0036232 k( 274) = ( 0.7647095 0.2767361 0.2767361), wk = 0.0036232 k( 275) = ( 0.7941217 0.3074846 0.3074846), wk = 0.0036232 k( 276) = ( 0.8235339 0.3382331 0.3382331), wk = 0.0036232 Dense grid: 68537 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 26451 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 144, 36) NL pseudopotentials 0.19 Mb ( 72, 170) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.01 Mb ( 1428) G-vector shells 0.01 Mb ( 1230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 144, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.19 Mb ( 170, 2, 36) The potential is recalculated from file : ./Sb2Te3.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 45.5 secs Computing kpt #: 2 total cpu time spent up to now is 48.0 secs Computing kpt #: 3 total cpu time spent up to now is 50.4 secs Computing kpt #: 4 total cpu time spent up to now is 53.1 secs Computing kpt #: 5 total cpu time spent up to now is 55.4 secs Computing kpt #: 6 total cpu time spent up to now is 57.7 secs Computing kpt #: 7 total cpu time spent up to now is 60.0 secs Computing kpt #: 8 total cpu time spent up to now is 62.4 secs Computing kpt #: 9 total cpu time spent up to now is 64.9 secs Computing kpt #: 10 total cpu time spent up to now is 67.4 secs Computing kpt #: 11 total cpu time spent up to now is 70.0 secs Computing kpt #: 12 total cpu time spent up to now is 72.5 secs Computing kpt #: 13 total cpu time spent up to now is 74.9 secs Computing kpt #: 14 total cpu time spent up to now is 77.3 secs Computing kpt #: 15 total cpu time spent up to now is 79.7 secs Computing kpt #: 16 total cpu time spent up to now is 82.0 secs Computing kpt #: 17 total cpu time spent up to now is 84.3 secs Computing kpt #: 18 total cpu time spent up to now is 86.5 secs Computing kpt #: 19 total cpu time spent up to now is 88.6 secs Computing kpt #: 20 total cpu time spent up to now is 90.7 secs Computing kpt #: 21 total cpu time spent up to now is 92.8 secs Computing kpt #: 22 total cpu time spent up to now is 95.0 secs Computing kpt #: 23 total cpu time spent up to now is 97.0 secs Computing kpt #: 24 total cpu time spent up to now is 99.1 secs Computing kpt #: 25 total cpu time spent up to now is 101.3 secs Computing kpt #: 26 total cpu time spent up to now is 103.5 secs Computing kpt #: 27 total cpu time spent up to now is 105.7 secs Computing kpt #: 28 total cpu time spent up to now is 108.1 secs Computing kpt #: 29 total cpu time spent up to now is 110.5 secs Computing kpt #: 30 total cpu time spent up to now is 113.0 secs Computing kpt #: 31 total cpu time spent up to now is 115.4 secs Computing kpt #: 32 total cpu time spent up to now is 117.6 secs Computing kpt #: 33 total cpu time spent up to now is 120.1 secs Computing kpt #: 34 total cpu time spent up to now is 122.3 secs Computing kpt #: 35 total cpu time spent up to now is 124.5 secs Computing kpt #: 36 total cpu time spent up to now is 126.8 secs Computing kpt #: 37 total cpu time spent up to now is 129.1 secs Computing kpt #: 38 total cpu time spent up to now is 131.2 secs Computing kpt #: 39 total cpu time spent up to now is 133.5 secs Computing kpt #: 40 total cpu time spent up to now is 135.8 secs Computing kpt #: 41 total cpu time spent up to now is 138.0 secs Computing kpt #: 42 total cpu time spent up to now is 140.3 secs Computing kpt #: 43 total cpu time spent up to now is 142.5 secs Computing kpt #: 44 total cpu time spent up to now is 144.8 secs Computing kpt #: 45 total cpu time spent up to now is 147.0 secs Computing kpt #: 46 total cpu time spent up to now is 149.2 secs Computing kpt #: 47 total cpu time spent up to now is 151.5 secs Computing kpt #: 48 total cpu time spent up to now is 153.7 secs Computing kpt #: 49 total cpu time spent up to now is 156.1 secs Computing kpt #: 50 total cpu time spent up to now is 158.4 secs Computing kpt #: 51 total cpu time spent up to now is 160.7 secs Computing kpt #: 52 total cpu time spent up to now is 163.1 secs Computing kpt #: 53 total cpu time spent up to now is 165.3 secs Computing kpt #: 54 total cpu time spent up to now is 167.7 secs Computing kpt #: 55 total cpu time spent up to now is 169.9 secs Computing kpt #: 56 total cpu time spent up to now is 172.2 secs Computing kpt #: 57 total cpu time spent up to now is 174.5 secs Computing kpt #: 58 total cpu time spent up to now is 176.8 secs Computing kpt #: 59 total cpu time spent up to now is 179.0 secs Computing kpt #: 60 total cpu time spent up to now is 181.3 secs Computing kpt #: 61 total cpu time spent up to now is 183.5 secs Computing kpt #: 62 total cpu time spent up to now is 185.9 secs Computing kpt #: 63 total cpu time spent up to now is 188.2 secs Computing kpt #: 64 total cpu time spent up to now is 190.5 secs Computing kpt #: 65 total cpu time spent up to now is 192.7 secs Computing kpt #: 66 total cpu time spent up to now is 194.9 secs Computing kpt #: 67 total cpu time spent up to now is 197.1 secs Computing kpt #: 68 total cpu time spent up to now is 199.1 secs Computing kpt #: 69 total cpu time spent up to now is 201.2 secs Computing kpt #: 70 total cpu time spent up to now is 203.3 secs Computing kpt #: 71 total cpu time spent up to now is 205.3 secs Computing kpt #: 72 total cpu time spent up to now is 207.2 secs Computing kpt #: 73 total cpu time spent up to now is 209.2 secs Computing kpt #: 74 total cpu time spent up to now is 211.1 secs Computing kpt #: 75 total cpu time spent up to now is 213.1 secs Computing kpt #: 76 total cpu time spent up to now is 215.1 secs Computing kpt #: 77 total cpu time spent up to now is 217.1 secs Computing kpt #: 78 total cpu time spent up to now is 219.0 secs Computing kpt #: 79 total cpu time spent up to now is 221.0 secs Computing kpt #: 80 total cpu time spent up to now is 222.9 secs Computing kpt #: 81 total cpu time spent up to now is 224.8 secs Computing kpt #: 82 total cpu time spent up to now is 226.7 secs Computing kpt #: 83 total cpu time spent up to now is 228.7 secs Computing kpt #: 84 total cpu time spent up to now is 230.6 secs Computing kpt #: 85 total cpu time spent up to now is 232.6 secs Computing kpt #: 86 total cpu time spent up to now is 234.6 secs Computing kpt #: 87 total cpu time spent up to now is 236.5 secs Computing kpt #: 88 total cpu time spent up to now is 238.5 secs Computing kpt #: 89 total cpu time spent up to now is 240.4 secs Computing kpt #: 90 total cpu time spent up to now is 242.4 secs Computing kpt #: 91 total cpu time spent up to now is 244.4 secs Computing kpt #: 92 total cpu time spent up to now is 246.5 secs Computing kpt #: 93 total cpu time spent up to now is 248.6 secs Computing kpt #: 94 total cpu time spent up to now is 250.7 secs Computing kpt #: 95 total cpu time spent up to now is 253.1 secs Computing kpt #: 96 total cpu time spent up to now is 255.2 secs Computing kpt #: 97 total cpu time spent up to now is 257.2 secs Computing kpt #: 98 total cpu time spent up to now is 259.3 secs Computing kpt #: 99 total cpu time spent up to now is 261.3 secs Computing kpt #: 100 total cpu time spent up to now is 263.4 secs Computing kpt #: 101 total cpu time spent up to now is 265.5 secs Computing kpt #: 102 total cpu time spent up to now is 267.7 secs Computing kpt #: 103 total cpu time spent up to now is 269.9 secs Computing kpt #: 104 total cpu time spent up to now is 272.0 secs Computing kpt #: 105 total cpu time spent up to now is 274.1 secs Computing kpt #: 106 total cpu time spent up to now is 276.3 secs Computing kpt #: 107 total cpu time spent up to now is 278.4 secs Computing kpt #: 108 total cpu time spent up to now is 280.4 secs Computing kpt #: 109 total cpu time spent up to now is 282.5 secs Computing kpt #: 110 total cpu time spent up to now is 284.7 secs Computing kpt #: 111 total cpu time spent up to now is 287.0 secs Computing kpt #: 112 total cpu time spent up to now is 289.3 secs Computing kpt #: 113 total cpu time spent up to now is 291.5 secs Computing kpt #: 114 total cpu time spent up to now is 293.9 secs Computing kpt #: 115 total cpu time spent up to now is 296.2 secs Computing kpt #: 116 total cpu time spent up to now is 298.7 secs Computing kpt #: 117 total cpu time spent up to now is 301.2 secs Computing kpt #: 118 total cpu time spent up to now is 303.6 secs Computing kpt #: 119 total cpu time spent up to now is 306.1 secs Computing kpt #: 120 total cpu time spent up to now is 308.5 secs Computing kpt #: 121 total cpu time spent up to now is 310.7 secs Computing kpt #: 122 total cpu time spent up to now is 313.0 secs Computing kpt #: 123 total cpu time spent up to now is 315.2 secs Computing kpt #: 124 total cpu time spent up to now is 317.5 secs Computing kpt #: 125 total cpu time spent up to now is 319.8 secs Computing kpt #: 126 total cpu time spent up to now is 322.1 secs Computing kpt #: 127 total cpu time spent up to now is 324.4 secs Computing kpt #: 128 total cpu time spent up to now is 326.7 secs Computing kpt #: 129 total cpu time spent up to now is 328.9 secs Computing kpt #: 130 total cpu time spent up to now is 331.2 secs Computing kpt #: 131 total cpu time spent up to now is 333.5 secs Computing kpt #: 132 total cpu time spent up to now is 335.8 secs Computing kpt #: 133 total cpu time spent up to now is 338.1 secs Computing kpt #: 134 total cpu time spent up to now is 340.4 secs Computing kpt #: 135 total cpu time spent up to now is 342.7 secs Computing kpt #: 136 total cpu time spent up to now is 345.0 secs Computing kpt #: 137 total cpu time spent up to now is 347.3 secs Computing kpt #: 138 total cpu time spent up to now is 349.5 secs Computing kpt #: 139 total cpu time spent up to now is 351.7 secs Computing kpt #: 140 total cpu time spent up to now is 354.0 secs Computing kpt #: 141 total cpu time spent up to now is 356.3 secs Computing kpt #: 142 total cpu time spent up to now is 358.7 secs Computing kpt #: 143 total cpu time spent up to now is 360.9 secs Computing kpt #: 144 total cpu time spent up to now is 363.3 secs Computing kpt #: 145 total cpu time spent up to now is 365.5 secs Computing kpt #: 146 total cpu time spent up to now is 367.9 secs Computing kpt #: 147 total cpu time spent up to now is 370.2 secs Computing kpt #: 148 total cpu time spent up to now is 372.6 secs Computing kpt #: 149 total cpu time spent up to now is 375.1 secs Computing kpt #: 150 total cpu time spent up to now is 377.5 secs Computing kpt #: 151 total cpu time spent up to now is 379.9 secs Computing kpt #: 152 total cpu time spent up to now is 382.2 secs Computing kpt #: 153 total cpu time spent up to now is 384.5 secs Computing kpt #: 154 total cpu time spent up to now is 386.8 secs Computing kpt #: 155 total cpu time spent up to now is 388.9 secs Computing kpt #: 156 total cpu time spent up to now is 391.0 secs Computing kpt #: 157 total cpu time spent up to now is 393.0 secs Computing kpt #: 158 total cpu time spent up to now is 395.0 secs Computing kpt #: 159 total cpu time spent up to now is 397.0 secs Computing kpt #: 160 total cpu time spent up to now is 399.1 secs Computing kpt #: 161 total cpu time spent up to now is 401.1 secs Computing kpt #: 162 total cpu time spent up to now is 403.1 secs Computing kpt #: 163 total cpu time spent up to now is 405.1 secs Computing kpt #: 164 total cpu time spent up to now is 407.1 secs Computing kpt #: 165 total cpu time spent up to now is 409.1 secs Computing kpt #: 166 total cpu time spent up to now is 411.2 secs Computing kpt #: 167 total cpu time spent up to now is 413.2 secs Computing kpt #: 168 total cpu time spent up to now is 415.3 secs Computing kpt #: 169 total cpu time spent up to now is 417.4 secs Computing kpt #: 170 total cpu time spent up to now is 419.5 secs Computing kpt #: 171 total cpu time spent up to now is 421.9 secs Computing kpt #: 172 total cpu time spent up to now is 424.4 secs Computing kpt #: 173 total cpu time spent up to now is 426.8 secs Computing kpt #: 174 total cpu time spent up to now is 429.2 secs Computing kpt #: 175 total cpu time spent up to now is 432.2 secs Computing kpt #: 176 total cpu time spent up to now is 435.1 secs Computing kpt #: 177 total cpu time spent up to now is 438.5 secs Computing kpt #: 178 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 442.5 secs Computing kpt #: 179 total cpu time spent up to now is 444.8 secs Computing kpt #: 180 total cpu time spent up to now is 447.1 secs Computing kpt #: 181 total cpu time spent up to now is 449.4 secs Computing kpt #: 182 total cpu time spent up to now is 451.8 secs Computing kpt #: 183 total cpu time spent up to now is 454.0 secs Computing kpt #: 184 total cpu time spent up to now is 456.2 secs Computing kpt #: 185 total cpu time spent up to now is 458.4 secs Computing kpt #: 186 total cpu time spent up to now is 460.8 secs Computing kpt #: 187 total cpu time spent up to now is 463.2 secs Computing kpt #: 188 total cpu time spent up to now is 465.5 secs Computing kpt #: 189 total cpu time spent up to now is 467.9 secs Computing kpt #: 190 total cpu time spent up to now is 470.2 secs Computing kpt #: 191 total cpu time spent up to now is 472.5 secs Computing kpt #: 192 total cpu time spent up to now is 475.0 secs Computing kpt #: 193 total cpu time spent up to now is 477.9 secs Computing kpt #: 194 total cpu time spent up to now is 481.2 secs Computing kpt #: 195 total cpu time spent up to now is 484.4 secs Computing kpt #: 196 total cpu time spent up to now is 487.4 secs Computing kpt #: 197 total cpu time spent up to now is 490.0 secs Computing kpt #: 198 total cpu time spent up to now is 492.5 secs Computing kpt #: 199 total cpu time spent up to now is 494.9 secs Computing kpt #: 200 total cpu time spent up to now is 497.2 secs Computing kpt #: 201 total cpu time spent up to now is 499.5 secs Computing kpt #: 202 total cpu time spent up to now is 501.8 secs Computing kpt #: 203 total cpu time spent up to now is 503.9 secs Computing kpt #: 204 total cpu time spent up to now is 505.9 secs Computing kpt #: 205 total cpu time spent up to now is 508.0 secs Computing kpt #: 206 total cpu time spent up to now is 510.2 secs Computing kpt #: 207 total cpu time spent up to now is 512.3 secs Computing kpt #: 208 total cpu time spent up to now is 514.5 secs Computing kpt #: 209 total cpu time spent up to now is 516.7 secs Computing kpt #: 210 total cpu time spent up to now is 518.9 secs Computing kpt #: 211 total cpu time spent up to now is 521.1 secs Computing kpt #: 212 total cpu time spent up to now is 523.3 secs Computing kpt #: 213 total cpu time spent up to now is 525.4 secs Computing kpt #: 214 total cpu time spent up to now is 527.6 secs Computing kpt #: 215 total cpu time spent up to now is 529.7 secs Computing kpt #: 216 total cpu time spent up to now is 531.9 secs Computing kpt #: 217 total cpu time spent up to now is 534.1 secs Computing kpt #: 218 total cpu time spent up to now is 536.3 secs Computing kpt #: 219 total cpu time spent up to now is 538.6 secs Computing kpt #: 220 total cpu time spent up to now is 540.9 secs Computing kpt #: 221 total cpu time spent up to now is 543.2 secs Computing kpt #: 222 total cpu time spent up to now is 545.4 secs Computing kpt #: 223 total cpu time spent up to now is 547.7 secs Computing kpt #: 224 total cpu time spent up to now is 550.1 secs Computing kpt #: 225 total cpu time spent up to now is 552.4 secs Computing kpt #: 226 total cpu time spent up to now is 554.6 secs Computing kpt #: 227 total cpu time spent up to now is 556.9 secs Computing kpt #: 228 total cpu time spent up to now is 559.3 secs Computing kpt #: 229 total cpu time spent up to now is 561.7 secs Computing kpt #: 230 total cpu time spent up to now is 564.1 secs Computing kpt #: 231 total cpu time spent up to now is 566.5 secs Computing kpt #: 232 total cpu time spent up to now is 568.7 secs Computing kpt #: 233 total cpu time spent up to now is 571.1 secs Computing kpt #: 234 total cpu time spent up to now is 573.4 secs Computing kpt #: 235 total cpu time spent up to now is 575.8 secs Computing kpt #: 236 total cpu time spent up to now is 578.0 secs Computing kpt #: 237 total cpu time spent up to now is 580.4 secs Computing kpt #: 238 total cpu time spent up to now is 582.8 secs Computing kpt #: 239 total cpu time spent up to now is 584.9 secs Computing kpt #: 240 total cpu time spent up to now is 587.1 secs Computing kpt #: 241 total cpu time spent up to now is 589.5 secs Computing kpt #: 242 total cpu time spent up to now is 591.7 secs Computing kpt #: 243 total cpu time spent up to now is 593.9 secs Computing kpt #: 244 total cpu time spent up to now is 596.0 secs Computing kpt #: 245 total cpu time spent up to now is 598.2 secs Computing kpt #: 246 total cpu time spent up to now is 600.5 secs Computing kpt #: 247 total cpu time spent up to now is 602.7 secs Computing kpt #: 248 total cpu time spent up to now is 604.9 secs Computing kpt #: 249 total cpu time spent up to now is 607.1 secs Computing kpt #: 250 total cpu time spent up to now is 609.4 secs Computing kpt #: 251 total cpu time spent up to now is 611.7 secs Computing kpt #: 252 total cpu time spent up to now is 614.1 secs Computing kpt #: 253 total cpu time spent up to now is 616.4 secs Computing kpt #: 254 total cpu time spent up to now is 618.8 secs Computing kpt #: 255 total cpu time spent up to now is 621.0 secs Computing kpt #: 256 total cpu time spent up to now is 623.3 secs Computing kpt #: 257 total cpu time spent up to now is 625.7 secs Computing kpt #: 258 total cpu time spent up to now is 628.0 secs Computing kpt #: 259 total cpu time spent up to now is 630.5 secs Computing kpt #: 260 total cpu time spent up to now is 632.9 secs Computing kpt #: 261 total cpu time spent up to now is 635.4 secs Computing kpt #: 262 total cpu time spent up to now is 637.8 secs Computing kpt #: 263 total cpu time spent up to now is 640.2 secs Computing kpt #: 264 total cpu time spent up to now is 642.5 secs Computing kpt #: 265 total cpu time spent up to now is 644.8 secs Computing kpt #: 266 total cpu time spent up to now is 647.0 secs Computing kpt #: 267 total cpu time spent up to now is 649.2 secs Computing kpt #: 268 total cpu time spent up to now is 651.7 secs Computing kpt #: 269 total cpu time spent up to now is 653.9 secs Computing kpt #: 270 total cpu time spent up to now is 656.1 secs Computing kpt #: 271 total cpu time spent up to now is 658.4 secs Computing kpt #: 272 total cpu time spent up to now is 660.8 secs Computing kpt #: 273 total cpu time spent up to now is 663.0 secs Computing kpt #: 274 total cpu time spent up to now is 665.3 secs Computing kpt #: 275 total cpu time spent up to now is 667.5 secs Computing kpt #: 276 total cpu time spent up to now is 669.8 secs ethr = 3.57E-11, avg # of iterations = 36.8 total cpu time spent up to now is 669.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3293 PWs) bands (ev): -6.8137 -6.8137 -6.0524 -6.0524 -5.2243 -5.2243 -1.8332 -1.8332 -0.9780 -0.9780 3.8693 3.8693 3.8721 3.8721 4.5276 4.5276 4.5798 4.5798 4.7339 4.7339 4.7504 4.7504 4.9714 4.9714 5.5953 5.5953 6.3434 6.3434 6.6549 6.6549 6.8921 6.8921 7.1184 7.1184 7.7503 7.7503 k = 0.0116-0.0267-0.0158 ( 3304 PWs) bands (ev): -6.8124 -6.8124 -6.0513 -6.0513 -5.2234 -5.2234 -1.8337 -1.8337 -0.9789 -0.9789 3.8448 3.8448 3.8737 3.8737 4.5132 4.5132 4.5687 4.5687 4.7560 4.7560 4.7582 4.7582 4.9733 4.9733 5.5759 5.5759 6.3430 6.3430 6.6551 6.6551 6.9082 6.9082 7.1302 7.1302 7.7535 7.7535 k = 0.0233-0.0534-0.0317 ( 3312 PWs) bands (ev): -6.8087 -6.8087 -6.0481 -6.0481 -5.2207 -5.2207 -1.8353 -1.8353 -0.9816 -0.9816 3.7992 3.7992 3.8530 3.8530 4.4776 4.4776 4.5471 4.5471 4.7682 4.7682 4.8096 4.8096 4.9833 4.9833 5.5248 5.5248 6.3306 6.3306 6.6676 6.6676 6.9518 6.9518 7.1631 7.1631 7.7631 7.7631 k = 0.0349-0.0800-0.0475 ( 3304 PWs) bands (ev): -6.8024 -6.8024 -6.0427 -6.0427 -5.2162 -5.2162 -1.8380 -1.8380 -0.9862 -0.9862 3.7375 3.7375 3.8112 3.8112 4.4280 4.4280 4.5297 4.5297 4.7622 4.7622 4.8729 4.8729 5.0109 5.0109 5.4570 5.4570 6.2921 6.2921 6.7050 6.7050 7.0158 7.0158 7.2116 7.2116 7.7790 7.7790 k = 0.0465-0.1067-0.0634 ( 3299 PWs) bands (ev): -6.7936 -6.7936 -6.0352 -6.0352 -5.2100 -5.2100 -1.8419 -1.8419 -0.9926 -0.9926 3.6635 3.6635 3.7531 3.7531 4.3693 4.3693 4.5163 4.5163 4.7342 4.7342 4.9302 4.9302 5.0611 5.0611 5.3888 5.3888 6.2300 6.2300 6.7612 6.7612 7.0958 7.0958 7.2695 7.2695 7.8015 7.8015 k = 0.0581-0.1334-0.0792 ( 3296 PWs) bands (ev): -6.7823 -6.7823 -6.0255 -6.0255 -5.2020 -5.2020 -1.8470 -1.8470 -1.0010 -1.0010 3.5805 3.5805 3.6833 3.6833 4.3047 4.3047 4.4987 4.4987 4.6901 4.6901 4.9724 4.9724 5.1265 5.1265 5.3367 5.3367 6.1536 6.1536 6.8254 6.8254 7.1868 7.1868 7.3318 7.3318 7.8310 7.8310 k = 0.0698-0.1601-0.0951 ( 3293 PWs) bands (ev): -6.7684 -6.7684 -6.0138 -6.0138 -5.1923 -5.1923 -1.8534 -1.8534 -1.0115 -1.0115 3.4915 3.4915 3.6054 3.6054 4.2358 4.2358 4.4658 4.4658 4.6401 4.6401 4.9970 4.9970 5.1866 5.1866 5.3223 5.3223 6.0698 6.0698 6.8916 6.8916 7.2815 7.2815 7.3951 7.3951 7.8686 7.8686 k = 0.0814-0.1867-0.1109 ( 3299 PWs) bands (ev): -6.7521 -6.7521 -5.9999 -5.9999 -5.1809 -5.1809 -1.8613 -1.8613 -1.0241 -1.0241 3.3990 3.3990 3.5215 3.5215 4.1626 4.1626 4.4098 4.4098 4.5932 4.5932 5.0051 5.0051 5.2203 5.2203 5.3635 5.3635 5.9834 5.9834 6.9569 6.9569 7.3710 7.3710 7.4580 7.4580 7.9152 7.9152 k = 0.0930-0.2134-0.1268 ( 3301 PWs) bands (ev): -6.7334 -6.7334 -5.9840 -5.9840 -5.1678 -5.1678 -1.8708 -1.8708 -1.0389 -1.0389 3.3050 3.3050 3.4331 3.4331 4.0841 4.0841 4.3340 4.3340 4.5494 4.5494 5.0034 5.0034 5.2426 5.2426 5.4334 5.4334 5.8989 5.8989 7.0196 7.0196 7.4442 7.4442 7.5235 7.5235 7.9704 7.9704 k = 0.1047-0.2401-0.1426 ( 3303 PWs) bands (ev): -6.7121 -6.7121 -5.9661 -5.9661 -5.1530 -5.1530 -1.8821 -1.8821 -1.0560 -1.0560 3.2111 3.2111 3.3413 3.3413 3.9990 3.9990 4.2490 4.2490 4.5037 4.5037 5.0002 5.0002 5.2653 5.2653 5.5015 5.5015 5.8242 5.8242 7.0773 7.0773 7.4952 7.4952 7.5934 7.5934 8.0302 8.0302 k = 0.1163-0.2668-0.1585 ( 3302 PWs) bands (ev): -6.6884 -6.6884 -5.9461 -5.9461 -5.1367 -5.1367 -1.8953 -1.8953 -1.0756 -1.0756 3.1184 3.1184 3.2467 3.2467 3.9062 3.9062 4.1636 4.1636 4.4534 4.4534 4.9991 4.9991 5.2858 5.2858 5.5426 5.5426 5.7793 5.7793 7.1271 7.1271 7.5299 7.5299 7.6622 7.6622 8.0861 8.0861 k = 0.1279-0.2934-0.1743 ( 3310 PWs) bands (ev): -6.6622 -6.6622 -5.9242 -5.9242 -5.1188 -5.1188 -1.9107 -1.9107 -1.0977 -1.0977 3.0276 3.0276 3.1502 3.1502 3.8061 3.8061 4.0826 4.0826 4.3985 4.3985 5.0004 5.0004 5.2984 5.2984 5.5318 5.5318 5.7903 5.7903 7.1654 7.1654 7.5559 7.5559 7.7257 7.7257 8.1296 8.1296 k = 0.1395-0.3201-0.1902 ( 3314 PWs) bands (ev): -6.6337 -6.6337 -5.9003 -5.9003 -5.0994 -5.0994 -1.9285 -1.9285 -1.1224 -1.1224 2.9394 2.9394 3.0524 3.0524 3.7005 3.7005 4.0074 4.0074 4.3398 4.3398 5.0024 5.0024 5.2932 5.2932 5.4945 5.4945 5.8392 5.8392 7.1897 7.1897 7.5785 7.5785 7.7826 7.7826 8.1581 8.1581 k = 0.1512-0.3468-0.2060 ( 3311 PWs) bands (ev): -6.6027 -6.6027 -5.8746 -5.8746 -5.0785 -5.0785 -1.9488 -1.9488 -1.1498 -1.1498 2.8536 2.8536 2.9543 2.9543 3.5923 3.5923 3.9375 3.9375 4.2786 4.2786 5.0027 5.0027 5.2597 5.2597 5.4695 5.4695 5.8966 5.8966 7.1994 7.1994 7.5995 7.5995 7.8328 7.8328 8.1776 8.1776 k = 0.1628-0.3735-0.2219 ( 3307 PWs) bands (ev): -6.5693 -6.5693 -5.8471 -5.8471 -5.0563 -5.0563 -1.9719 -1.9719 -1.1800 -1.1800 2.7691 2.7691 2.8579 2.8579 3.4841 3.4841 3.8720 3.8720 4.2159 4.2159 4.9973 4.9973 5.2041 5.2041 5.4635 5.4635 5.9506 5.9506 7.1971 7.1971 7.6182 7.6182 7.8761 7.8761 8.1963 8.1963 k = 0.1744-0.4002-0.2377 ( 3311 PWs) bands (ev): -6.5336 -6.5336 -5.8178 -5.8178 -5.0328 -5.0328 -1.9981 -1.9981 -1.2129 -1.2129 2.6832 2.6832 2.7666 2.7666 3.3780 3.3780 3.8102 3.8102 4.1523 4.1523 4.9785 4.9785 5.1467 5.1467 5.4665 5.4665 5.9962 5.9962 7.1873 7.1873 7.6331 7.6331 7.9115 7.9115 8.2206 8.2206 k = 0.1860-0.4268-0.2536 ( 3308 PWs) bands (ev): -6.4955 -6.4955 -5.7869 -5.7869 -5.0080 -5.0080 -2.0274 -2.0274 -1.2487 -1.2487 2.5919 2.5919 2.6849 2.6849 3.2758 3.2758 3.7512 3.7512 4.0886 4.0886 4.9352 4.9352 5.1058 5.1058 5.4711 5.4711 6.0309 6.0309 7.1745 7.1745 7.6432 7.6432 7.9369 7.9369 8.2546 8.2546 k = 0.1977-0.4535-0.2694 ( 3307 PWs) bands (ev): -6.4551 -6.4551 -5.7544 -5.7544 -4.9822 -4.9822 -2.0600 -2.0600 -1.2871 -1.2871 2.4941 2.4941 2.6145 2.6145 3.1786 3.1786 3.6949 3.6949 4.0253 4.0253 4.8681 4.8681 5.0843 5.0843 5.4740 5.4740 6.0534 6.0534 7.1625 7.1625 7.6494 7.6494 7.9515 7.9515 8.2997 8.2997 k = 0.2093-0.4802-0.2853 ( 3295 PWs) bands (ev): -6.4125 -6.4125 -5.7203 -5.7203 -4.9554 -4.9554 -2.0961 -2.0961 -1.3284 -1.3284 2.3921 2.3921 2.5538 2.5538 3.0872 3.0872 3.6410 3.6410 3.9626 3.9626 4.7885 4.7885 5.0718 5.0718 5.4735 5.4735 6.0636 6.0636 7.1533 7.1533 7.6534 7.6534 7.9560 7.9560 8.3544 8.3544 k = 0.2209-0.5069-0.3011 ( 3289 PWs) bands (ev): -6.3676 -6.3676 -5.6849 -5.6849 -4.9276 -4.9276 -2.1358 -2.1358 -1.3723 -1.3723 2.2880 2.2880 2.5010 2.5010 3.0024 3.0024 3.5893 3.5893 3.9009 3.9009 4.7040 4.7040 5.0614 5.0614 5.4685 5.4685 6.0627 6.0627 7.1471 7.1471 7.6571 7.6571 7.9532 7.9532 8.4156 8.4156 k = 0.2326-0.5335-0.3170 ( 3287 PWs) bands (ev): -6.3205 -6.3205 -5.6482 -5.6482 -4.8991 -4.8991 -2.1790 -2.1790 -1.4188 -1.4188 2.1832 2.1832 2.4552 2.4552 2.9244 2.9244 3.5396 3.5396 3.8405 3.8405 4.6177 4.6177 5.0495 5.0495 5.4586 5.4586 6.0533 6.0533 7.1429 7.1429 7.6621 7.6621 7.9460 7.9460 8.4801 8.4801 k = 0.2442-0.5602-0.3328 ( 3282 PWs) bands (ev): -6.2713 -6.2713 -5.6103 -5.6103 -4.8700 -4.8700 -2.2256 -2.2256 -1.4678 -1.4678 2.0788 2.0788 2.4158 2.4158 2.8537 2.8537 3.4921 3.4921 3.7815 3.7815 4.5313 4.5313 5.0343 5.0343 5.4435 5.4435 6.0382 6.0382 7.1386 7.1386 7.6691 7.6691 7.9378 7.9378 8.5449 8.5449 k = 0.2558-0.5869-0.3487 ( 3291 PWs) bands (ev): -6.2200 -6.2200 -5.5714 -5.5714 -4.8405 -4.8405 -2.2755 -2.2755 -1.5192 -1.5192 1.9754 1.9754 2.3823 2.3823 2.7903 2.7903 3.4465 3.4465 3.7241 3.7241 4.4456 4.4456 5.0143 5.0143 5.4237 5.4237 6.0205 6.0205 7.1323 7.1323 7.6772 7.6772 7.9323 7.9323 8.6077 8.6077 k = 0.2674-0.6136-0.3645 ( 3293 PWs) bands (ev): -6.1666 -6.1666 -5.5317 -5.5317 -4.8108 -4.8108 -2.3285 -2.3285 -1.5730 -1.5730 1.8737 1.8737 2.3545 2.3545 2.7344 2.7344 3.4030 3.4030 3.6685 3.6685 4.3609 4.3609 4.9882 4.9882 5.4000 5.4000 6.0027 6.0027 7.1227 7.1227 7.6838 7.6838 7.9337 7.9337 8.6666 8.6666 k = 0.2791-0.6402-0.3804 ( 3290 PWs) bands (ev): -6.1113 -6.1113 -5.4913 -5.4913 -4.7811 -4.7811 -2.3841 -2.3841 -1.6288 -1.6288 1.7741 1.7741 2.3320 2.3320 2.6861 2.6861 3.3615 3.3615 3.6147 3.6147 4.2777 4.2777 4.9548 4.9548 5.3742 5.3742 5.9866 5.9866 7.1093 7.1093 7.6857 7.6857 7.9461 7.9461 8.7197 8.7197 k = 0.2907-0.6669-0.3962 ( 3294 PWs) bands (ev): -6.0541 -6.0541 -5.4504 -5.4504 -4.7517 -4.7517 -2.4421 -2.4421 -1.6867 -1.6867 1.6771 1.6771 2.3144 2.3144 2.6454 2.6454 3.3219 3.3219 3.5629 3.5629 4.1961 4.1961 4.9132 4.9132 5.3480 5.3480 5.9730 5.9730 7.0921 7.0921 7.6806 7.6806 7.9714 7.9714 8.7657 8.7657 k = 0.3023-0.6936-0.4121 ( 3296 PWs) bands (ev): -5.9950 -5.9950 -5.4092 -5.4092 -4.7228 -4.7228 -2.5017 -2.5017 -1.7465 -1.7465 1.5832 1.5832 2.3015 2.3015 2.6121 2.6121 3.2843 3.2843 3.5132 3.5132 4.1164 4.1164 4.8631 4.8631 5.3231 5.3231 5.9622 5.9622 7.0718 7.0718 7.6690 7.6690 8.0090 8.0090 8.8037 8.8037 k = 0.3140-0.7203-0.4279 ( 3300 PWs) bands (ev): -5.9342 -5.9342 -5.3679 -5.3679 -4.6950 -4.6950 -2.5625 -2.5625 -1.8079 -1.8079 1.4927 1.4927 2.2929 2.2929 2.5861 2.5861 3.2487 3.2487 3.4656 3.4656 4.0389 4.0389 4.8051 4.8051 5.3004 5.3004 5.9542 5.9542 7.0489 7.0489 7.6527 7.6527 8.0562 8.0562 8.8336 8.8336 k = 0.3256-0.7470-0.4438 ( 3300 PWs) bands (ev): -5.8718 -5.8718 -5.3269 -5.3269 -4.6684 -4.6684 -2.6237 -2.6237 -1.8707 -1.8707 1.4059 1.4059 2.2884 2.2884 2.5671 2.5671 3.2149 3.2149 3.4203 3.4203 3.9637 3.9637 4.7402 4.7402 5.2803 5.2803 5.9486 5.9486 7.0242 7.0242 7.6334 7.6334 8.1108 8.1108 8.8560 8.8560 k = 0.3372-0.7736-0.4596 ( 3299 PWs) bands (ev): -5.8079 -5.8079 -5.2863 -5.2863 -4.6438 -4.6438 -2.6845 -2.6845 -1.9347 -1.9347 1.3230 1.3230 2.2878 2.2878 2.5548 2.5548 3.1829 3.1829 3.3772 3.3772 3.8911 3.8911 4.6699 4.6699 5.2629 5.2629 5.9451 5.9451 6.9985 6.9985 7.6128 7.6128 8.1705 8.1705 8.8722 8.8722 k = 0.3488-0.8003-0.4754 ( 3307 PWs) bands (ev): -5.7426 -5.7426 -5.2464 -5.2464 -4.6216 -4.6216 -2.7440 -2.7440 -1.9995 -1.9995 1.2445 1.2445 2.2909 2.2909 2.5487 2.5487 3.1527 3.1527 3.3364 3.3364 3.8214 3.8214 4.5958 4.5958 5.2478 5.2478 5.9432 5.9432 6.9723 6.9723 7.5917 7.5917 8.2341 8.2341 8.8837 8.8837 k = 0.3605-0.8270-0.4913 ( 3308 PWs) bands (ev): -5.6761 -5.6761 -5.2076 -5.2076 -4.6025 -4.6025 -2.8013 -2.8013 -2.0647 -2.0647 1.1706 1.1706 2.2975 2.2975 2.5481 2.5481 3.1240 3.1240 3.2980 3.2980 3.7549 3.7549 4.5195 4.5195 5.2347 5.2347 5.9426 5.9426 6.9462 6.9462 7.5708 7.5708 8.3003 8.3003 8.8919 8.8919 k = 0.3721-0.8537-0.5071 ( 3308 PWs) bands (ev): -5.6086 -5.6086 -5.1701 -5.1701 -4.5872 -4.5872 -2.8553 -2.8553 -2.1301 -2.1301 1.1014 1.1014 2.3075 2.3075 2.5522 2.5522 3.0969 3.0969 3.2620 3.2620 3.6921 3.6921 4.4422 4.4422 5.2232 5.2232 5.9431 5.9431 6.9206 6.9206 7.5508 7.5508 8.3683 8.3683 8.8984 8.8984 k = 0.3837-0.8803-0.5230 ( 3306 PWs) bands (ev): -5.5404 -5.5404 -5.1343 -5.1343 -4.5764 -4.5764 -2.9052 -2.9052 -2.1950 -2.1950 1.0373 1.0373 2.3209 2.3209 2.5603 2.5603 3.0711 3.0711 3.2284 3.2284 3.6334 3.6334 4.3652 4.3652 5.2133 5.2133 5.9443 5.9443 6.8960 6.8960 7.5317 7.5317 8.4374 8.4374 8.9041 8.9041 k = 0.3953-0.9070-0.5388 ( 3306 PWs) bands (ev): -5.4716 -5.4716 -5.1004 -5.1004 -4.5710 -4.5710 -2.9498 -2.9498 -2.2589 -2.2589 0.9786 0.9786 2.3374 2.3374 2.5713 2.5713 3.0466 3.0466 3.1970 3.1970 3.5795 3.5795 4.2897 4.2897 5.2045 5.2045 5.9461 5.9461 6.8726 6.8726 7.5140 7.5140 8.5068 8.5068 8.9099 8.9099 k = 0.4070-0.9337-0.5547 ( 3304 PWs) bands (ev): -5.4027 -5.4027 -5.0687 -5.0687 -4.5717 -4.5717 -2.9882 -2.9882 -2.3212 -2.3212 0.9253 0.9253 2.3568 2.3568 2.5842 2.5842 3.0232 3.0232 3.1680 3.1680 3.5310 3.5310 4.2168 4.2168 5.1969 5.1969 5.9482 5.9482 6.8508 6.8508 7.4978 7.4978 8.5757 8.5757 8.9164 8.9164 k = 0.4186-0.9604-0.5705 ( 3309 PWs) bands (ev): -5.3340 -5.3340 -5.0395 -5.0395 -4.5791 -4.5791 -3.0200 -3.0200 -2.3811 -2.3811 0.8778 0.8778 2.3788 2.3788 2.5977 2.5977 3.0011 3.0011 3.1412 3.1412 3.4886 3.4886 4.1475 4.1475 5.1903 5.1903 5.9505 5.9505 6.8309 6.8309 7.4833 7.4833 8.6434 8.6434 8.9240 8.9240 k = 0.4302-0.9870-0.5864 ( 3310 PWs) bands (ev): -5.2663 -5.2663 -5.0128 -5.0128 -4.5935 -4.5935 -3.0446 -3.0446 -2.4376 -2.4376 0.8361 0.8361 2.4030 2.4030 2.6105 2.6105 2.9804 2.9804 3.1165 3.1165 3.4528 3.4528 4.0831 4.0831 5.1847 5.1847 5.9529 5.9529 6.8131 6.8131 7.4705 7.4705 8.7087 8.7087 8.9325 8.9325 k = 0.4419-1.0137-0.6022 ( 3312 PWs) bands (ev): -5.2005 -5.2005 -4.9885 -4.9885 -4.6151 -4.6151 -3.0623 -3.0623 -2.4896 -2.4896 0.8006 0.8006 2.4289 2.4289 2.6209 2.6209 2.9619 2.9619 3.0941 3.0941 3.4239 3.4239 4.0248 4.0248 5.1799 5.1799 5.9552 5.9552 6.7976 6.7976 7.4595 7.4595 8.7703 8.7703 8.9418 8.9418 k = 0.4535-1.0404-0.6181 ( 3302 PWs) bands (ev): -5.1382 -5.1382 -4.9660 -4.9660 -4.6435 -4.6435 -3.0736 -3.0736 -2.5359 -2.5359 0.7713 0.7713 2.4557 2.4557 2.6275 2.6275 2.9462 2.9462 3.0742 3.0742 3.4019 3.4019 3.9738 3.9738 5.1761 5.1761 5.9572 5.9572 6.7847 6.7847 7.4505 7.4505 8.8265 8.8265 8.9515 8.9515 k = 0.4651-1.0671-0.6339 ( 3301 PWs) bands (ev): -5.0823 -5.0823 -4.9436 -4.9436 -4.6776 -4.6776 -3.0797 -3.0797 -2.5748 -2.5748 0.7483 0.7483 2.4822 2.4822 2.6291 2.6291 2.9340 2.9340 3.0574 3.0574 3.3863 3.3863 3.9318 3.9318 5.1731 5.1731 5.9589 5.9589 6.7745 6.7745 7.4434 7.4434 8.8751 8.8751 8.9604 8.9604 k = 0.4767-1.0938-0.6498 ( 3301 PWs) bands (ev): -5.0381 -5.0381 -4.9184 -4.9184 -4.7156 -4.7156 -3.0822 -3.0822 -2.6045 -2.6045 0.7318 0.7318 2.5066 2.5066 2.6257 2.6257 2.9258 2.9258 3.0443 3.0443 3.3763 3.3763 3.9003 3.9003 5.1710 5.1710 5.9602 5.9602 6.7671 6.7671 7.4384 7.4384 8.9134 8.9134 8.9675 8.9675 k = 0.4884-1.1204-0.6656 ( 3301 PWs) bands (ev): -5.0112 -5.0112 -4.8896 -4.8896 -4.7523 -4.7523 -3.0828 -3.0828 -2.6233 -2.6233 0.7219 0.7219 2.5256 2.5256 2.6196 2.6196 2.9214 2.9214 3.0359 3.0359 3.3708 3.3708 3.8807 3.8807 5.1697 5.1697 5.9610 5.9610 6.7626 6.7626 7.4353 7.4353 8.9389 8.9389 8.9714 8.9714 k = 0.5000-1.1471-0.6815 ( 3314 PWs) bands (ev): -5.0026 -5.0026 -4.8729 -4.8729 -4.7713 -4.7713 -3.0828 -3.0828 -2.6297 -2.6297 0.7186 0.7186 2.5333 2.5333 2.6162 2.6162 2.9200 2.9200 3.0330 3.0330 3.3691 3.3691 3.8740 3.8740 5.1693 5.1693 5.9612 5.9612 6.7611 6.7611 7.4343 7.4343 8.9483 8.9483 8.9722 8.9722 k = 0.5000-1.1471-0.6815 ( 3314 PWs) bands (ev): -5.0026 -5.0026 -4.8729 -4.8729 -4.7713 -4.7713 -3.0828 -3.0828 -2.6297 -2.6297 0.7186 0.7186 2.5333 2.5333 2.6162 2.6162 2.9200 2.9200 3.0330 3.0330 3.3691 3.3691 3.8740 3.8740 5.1693 5.1693 5.9612 5.9612 6.7611 6.7611 7.4343 7.4343 8.9483 8.9483 8.9722 8.9722 k = 0.5000-1.1308-0.7090 ( 3306 PWs) bands (ev): -5.0018 -5.0018 -4.8721 -4.8721 -4.7705 -4.7705 -3.0832 -3.0832 -2.6311 -2.6311 0.7197 0.7197 2.5243 2.5243 2.6156 2.6156 2.8718 2.8718 3.0821 3.0821 3.3763 3.3763 3.8755 3.8755 5.1548 5.1548 5.9460 5.9460 6.7851 6.7851 7.4422 7.4422 8.9465 8.9465 8.9795 8.9795 k = 0.5000-1.1144-0.7365 ( 3302 PWs) bands (ev): -4.9994 -4.9994 -4.8698 -4.8698 -4.7680 -4.7680 -3.0843 -3.0843 -2.6350 -2.6350 0.7228 0.7228 2.4988 2.4988 2.6110 2.6110 2.7964 2.7964 3.1619 3.1619 3.3974 3.3974 3.8800 3.8800 5.1132 5.1132 5.9044 5.9044 6.8520 6.8520 7.4654 7.4654 8.9438 8.9438 8.9983 8.9983 k = 0.5000-1.0980-0.7641 ( 3298 PWs) bands (ev): -4.9953 -4.9953 -4.8658 -4.8658 -4.7640 -4.7640 -3.0861 -3.0861 -2.6416 -2.6416 0.7280 0.7280 2.4599 2.4599 2.5926 2.5926 2.7322 2.7322 3.2416 3.2416 3.4313 3.4313 3.8874 3.8874 5.0489 5.0489 5.8442 5.8442 6.9513 6.9513 7.5028 7.5028 8.9418 8.9418 9.0256 9.0256 k = 0.5000-1.0817-0.7916 ( 3302 PWs) bands (ev): -4.9897 -4.9897 -4.8604 -4.8604 -4.7583 -4.7583 -3.0886 -3.0886 -2.6509 -2.6509 0.7353 0.7353 2.4109 2.4109 2.5446 2.5446 2.6989 2.6989 3.3143 3.3143 3.4770 3.4770 3.8977 3.8977 4.9680 4.9680 5.7724 5.7724 7.0730 7.0730 7.5530 7.5530 8.9402 8.9402 9.0596 9.0596 k = 0.5000-1.0653-0.8191 ( 3306 PWs) bands (ev): -4.9825 -4.9825 -4.8535 -4.8535 -4.7511 -4.7511 -3.0919 -3.0919 -2.6627 -2.6627 0.7446 0.7446 2.3548 2.3548 2.4732 2.4732 2.6916 2.6916 3.3765 3.3765 3.5322 3.5322 3.9108 3.9108 4.8769 4.8769 5.6932 5.6932 7.2098 7.2098 7.6141 7.6141 8.9384 8.9384 9.0977 9.0977 k = 0.5000-1.0490-0.8467 ( 3304 PWs) bands (ev): -4.9737 -4.9737 -4.8451 -4.8451 -4.7423 -4.7423 -3.0960 -3.0960 -2.6773 -2.6773 0.7559 0.7559 2.2939 2.2939 2.3942 2.3942 2.6958 2.6958 3.4283 3.4283 3.5912 3.5912 3.9272 3.9272 4.7821 4.7821 5.6098 5.6098 7.3568 7.3568 7.6844 7.6844 8.9361 8.9361 9.1361 9.1361 k = 0.5000-1.0326-0.8742 ( 3312 PWs) bands (ev): -4.9635 -4.9635 -4.8353 -4.8353 -4.7320 -4.7320 -3.1009 -3.1009 -2.6944 -2.6944 0.7691 0.7691 2.2304 2.2304 2.3142 2.3142 2.7052 2.7052 3.4715 3.4715 3.6455 3.6455 3.9477 3.9477 4.6898 4.6898 5.5245 5.5245 7.5104 7.5104 7.7623 7.7623 8.9328 8.9328 9.1702 9.1702 k = 0.5000-1.0163-0.9017 ( 3310 PWs) bands (ev): -4.9519 -4.9519 -4.8243 -4.8243 -4.7203 -4.7203 -3.1067 -3.1067 -2.7142 -2.7142 0.7842 0.7842 2.1657 2.1657 2.2358 2.2358 2.7178 2.7178 3.5069 3.5069 3.6863 3.6863 3.9733 3.9733 4.6072 4.6072 5.4395 5.4395 7.6672 7.6672 7.8464 7.8464 8.9281 8.9281 9.1949 9.1949 k = 0.5000-0.9999-0.9293 ( 3308 PWs) bands (ev): -4.9389 -4.9389 -4.8120 -4.8120 -4.7071 -4.7071 -3.1132 -3.1132 -2.7365 -2.7365 0.8012 0.8012 2.1012 2.1012 2.1604 2.1604 2.7328 2.7328 3.5332 3.5332 3.7081 3.7081 4.0022 4.0022 4.5424 4.5424 5.3573 5.3573 7.8232 7.8232 7.9363 7.9363 8.9217 8.9217 9.2063 9.2063 k = 0.5000-0.9835-0.9568 ( 3310 PWs) bands (ev): -4.9246 -4.9246 -4.7987 -4.7987 -4.6927 -4.6927 -3.1206 -3.1206 -2.7612 -2.7612 0.8199 0.8199 2.0376 2.0376 2.0890 2.0890 2.7497 2.7497 3.5447 3.5447 3.7137 3.7137 4.0276 4.0276 4.5042 4.5042 5.2802 5.2802 7.9673 7.9673 8.0378 8.0378 8.9136 8.9136 9.2038 9.2038 k = 0.5000-0.9672-0.9843 ( 3314 PWs) bands (ev): -4.9092 -4.9092 -4.7845 -4.7845 -4.6770 -4.6770 -3.1289 -3.1289 -2.7883 -2.7883 0.8402 0.8402 1.9754 1.9754 2.0228 2.0228 2.7682 2.7682 3.5315 3.5315 3.7146 3.7146 4.0407 4.0407 4.4990 4.4990 5.2107 5.2107 8.0767 8.0767 8.1665 8.1665 8.9049 8.9049 9.1918 9.1918 k = 0.5000-0.9508-1.0119 ( 3308 PWs) bands (ev): -4.8926 -4.8926 -4.7695 -4.7695 -4.6603 -4.6603 -3.1379 -3.1379 -2.8177 -2.8177 0.8619 0.8619 1.9151 1.9151 1.9623 1.9623 2.7878 2.7878 3.4876 3.4876 3.7210 3.7210 4.0376 4.0376 4.5255 4.5255 5.1513 5.1513 8.1585 8.1585 8.3044 8.3044 8.8990 8.8990 9.1778 9.1778 k = 0.5000-0.9345-1.0394 ( 3306 PWs) bands (ev): -4.8750 -4.8750 -4.7539 -4.7539 -4.6426 -4.6426 -3.1477 -3.1477 -2.8491 -2.8491 0.8850 0.8850 1.8575 1.8575 1.9081 1.9081 2.8079 2.8079 3.4193 3.4193 3.7310 3.7310 4.0217 4.0217 4.5757 4.5757 5.1037 5.1037 8.2206 8.2206 8.4271 8.4271 8.9040 8.9040 9.1702 9.1702 k = 0.5000-0.9181-1.0669 ( 3302 PWs) bands (ev): -4.8565 -4.8565 -4.7379 -4.7379 -4.6242 -4.6242 -3.1582 -3.1582 -2.8822 -2.8822 0.9092 0.9092 1.8036 1.8036 1.8599 1.8599 2.8273 2.8273 3.3371 3.3371 3.7364 3.7364 4.0004 4.0004 4.6406 4.6406 5.0690 5.0690 8.2576 8.2576 8.5179 8.5179 8.9290 8.9290 9.1795 9.1795 k = 0.5000-0.9018-1.0945 ( 3308 PWs) bands (ev): -4.8373 -4.8373 -4.7218 -4.7218 -4.6053 -4.6053 -3.1692 -3.1692 -2.9168 -2.9168 0.9342 0.9342 1.7545 1.7545 1.8177 1.8177 2.8437 2.8437 3.2500 3.2500 3.7278 3.7278 3.9835 3.9835 4.7139 4.7139 5.0473 5.0473 8.2634 8.2634 8.5696 8.5696 8.9677 8.9677 9.2206 9.2206 k = 0.5000-0.8854-1.1220 ( 3306 PWs) bands (ev): -4.8175 -4.8175 -4.7058 -4.7058 -4.5861 -4.5861 -3.1805 -3.1805 -2.9524 -2.9524 0.9598 0.9598 1.7111 1.7111 1.7813 1.7813 2.8516 2.8516 3.1676 3.1676 3.6975 3.6975 3.9797 3.9797 4.7916 4.7916 5.0378 5.0378 8.2381 8.2381 8.5886 8.5886 8.9959 8.9959 9.3050 9.3050 k = 0.5000-0.8690-1.1495 ( 3308 PWs) bands (ev): -4.7971 -4.7971 -4.6904 -4.6904 -4.5670 -4.5670 -3.1920 -3.1920 -2.9886 -2.9886 0.9855 0.9855 1.6743 1.6743 1.7508 1.7508 2.8400 2.8400 3.1035 3.1035 3.6458 3.6458 3.9908 3.9908 4.8715 4.8715 5.0389 5.0389 8.1880 8.1880 8.5821 8.5821 9.0054 9.0054 9.4199 9.4199 k = 0.5000-0.8527-1.1771 ( 3310 PWs) bands (ev): -4.7765 -4.7765 -4.6758 -4.6758 -4.5484 -4.5484 -3.2034 -3.2034 -3.0248 -3.0248 1.0111 1.0111 1.6447 1.6447 1.7260 1.7260 2.7960 2.7960 3.0720 3.0720 3.5788 3.5788 4.0128 4.0128 4.9517 4.9517 5.0494 5.0494 8.1212 8.1212 8.5530 8.5530 9.0020 9.0020 9.5139 9.5139 k = 0.5000-0.8363-1.2046 ( 3312 PWs) bands (ev): -4.7557 -4.7557 -4.6625 -4.6625 -4.5308 -4.5308 -3.2144 -3.2144 -3.0603 -3.0603 1.0361 1.0361 1.6230 1.6230 1.7069 1.7069 2.7237 2.7237 3.0693 3.0693 3.5035 3.5035 4.0416 4.0416 5.0283 5.0283 5.0702 5.0702 8.0441 8.0441 8.5042 8.5042 8.9915 8.9915 9.5478 9.5478 k = 0.5000-0.8200-1.2321 ( 3310 PWs) bands (ev): -4.7351 -4.7351 -4.6508 -4.6508 -4.5147 -4.5147 -3.2245 -3.2245 -3.0943 -3.0943 1.0602 1.0602 1.6097 1.6097 1.6934 1.6934 2.6378 2.6378 3.0791 3.0791 3.4263 3.4263 4.0747 4.0747 5.0775 5.0775 5.1230 5.1230 7.9612 7.9612 8.4394 8.4394 8.9775 8.9775 9.5737 9.5737 k = 0.5000-0.8036-1.2597 ( 3302 PWs) bands (ev): -4.7148 -4.7148 -4.6413 -4.6413 -4.5007 -4.5007 -3.2333 -3.2333 -3.1258 -3.1258 1.0832 1.0832 1.6050 1.6050 1.6853 1.6853 2.5475 2.5475 3.0866 3.0866 3.3562 3.3562 4.1109 4.1109 5.1063 5.1063 5.1989 5.1989 7.8753 7.8753 8.3630 8.3630 8.9617 8.9617 9.5944 9.5944 k = 0.5000-0.7873-1.2872 ( 3304 PWs) bands (ev): -4.6952 -4.6952 -4.6344 -4.6344 -4.4893 -4.4893 -3.2405 -3.2405 -3.1540 -3.1540 1.1051 1.1051 1.6091 1.6091 1.6826 1.6826 2.4573 2.4573 3.0743 3.0743 3.3088 3.3088 4.1492 4.1492 5.1350 5.1350 5.2758 5.2758 7.7888 7.7888 8.2789 8.2789 8.9448 8.9448 9.6085 9.6085 k = 0.5000-0.7709-1.3147 ( 3306 PWs) bands (ev): -4.6769 -4.6769 -4.6306 -4.6306 -4.4812 -4.4812 -3.2456 -3.2456 -3.1777 -3.1777 1.1262 1.1262 1.6213 1.6213 1.6849 1.6849 2.3696 2.3696 3.0282 3.0282 3.2979 3.2979 4.1893 4.1893 5.1645 5.1645 5.3513 5.3513 7.7035 7.7035 8.1902 8.1902 8.9268 8.9268 9.6158 9.6158 k = 0.5000-0.7545-1.3423 ( 3298 PWs) bands (ev): -4.6607 -4.6607 -4.6300 -4.6300 -4.4767 -4.4767 -3.2480 -3.2480 -3.1959 -3.1959 1.1470 1.1470 1.6410 1.6410 1.6920 1.6920 2.2859 2.2859 2.9568 2.9568 3.3152 3.3152 4.2308 4.2308 5.1944 5.1944 5.4243 5.4243 7.6208 7.6208 8.0995 8.0995 8.9077 8.9077 9.6168 9.6168 k = 0.5000-0.7382-1.3698 ( 3300 PWs) bands (ev): -4.6486 -4.6486 -4.6320 -4.6320 -4.4755 -4.4755 -3.2475 -3.2475 -3.2077 -3.2077 1.1682 1.1682 1.6666 1.6666 1.7039 1.7039 2.2074 2.2074 2.8744 2.8744 3.3466 3.3466 4.2734 4.2734 5.2237 5.2237 5.4943 5.4943 7.5421 7.5421 8.0089 8.0089 8.8872 8.8872 9.6123 9.6123 k = 0.5000-0.7218-1.3973 ( 3302 PWs) bands (ev): -4.6477 -4.6477 -4.6315 -4.6315 -4.4770 -4.4770 -3.2436 -3.2436 -3.2123 -3.2123 1.1906 1.1906 1.6945 1.6945 1.7221 1.7221 2.1359 2.1359 2.7887 2.7887 3.3852 3.3852 4.3169 4.3169 5.2515 5.2515 5.5604 5.5604 7.4688 7.4688 7.9200 7.9200 8.8652 8.8652 9.6031 9.6031 k = 0.5000-0.7055-1.4249 ( 3304 PWs) bands (ev): -4.6586 -4.6586 -4.6305 -4.6305 -4.4793 -4.4793 -3.2358 -3.2358 -3.2093 -3.2093 1.2147 1.2147 1.7171 1.7171 1.7511 1.7511 2.0734 2.0734 2.7030 2.7030 3.4280 3.4280 4.3613 4.3613 5.2769 5.2769 5.6219 5.6219 7.4023 7.4023 7.8344 7.8344 8.8417 8.8417 9.5897 9.5897 k = 0.8235-0.6380-1.3010 ( 3304 PWs) bands (ev): -4.6586 -4.6586 -4.6305 -4.6305 -4.4793 -4.4793 -3.2358 -3.2358 -3.2093 -3.2093 1.2147 1.2147 1.7171 1.7171 1.7511 1.7511 2.0734 2.0734 2.7030 2.7030 3.4280 3.4280 4.3613 4.3613 5.2769 5.2769 5.6219 5.6219 7.4023 7.4023 7.8344 7.8344 8.8417 8.8417 9.5897 9.5897 k = 0.8168-0.6226-1.2726 ( 3298 PWs) bands (ev): -4.6763 -4.6763 -4.6375 -4.6375 -4.4800 -4.4800 -3.2233 -3.2233 -3.1984 -3.1984 1.2421 1.2421 1.7311 1.7311 1.7913 1.7913 2.0226 2.0226 2.6170 2.6170 3.4751 3.4751 4.4076 4.4076 5.2997 5.2997 5.6793 5.6793 7.3424 7.3424 7.7510 7.7510 8.8157 8.8157 9.5719 9.5719 k = 0.8101-0.6071-1.2442 ( 3302 PWs) bands (ev): -4.6992 -4.6992 -4.6556 -4.6556 -4.4772 -4.4772 -3.2061 -3.2061 -3.1796 -3.1796 1.2722 1.2722 1.7338 1.7338 1.8362 1.8362 1.9917 1.9917 2.5350 2.5350 3.5243 3.5243 4.4543 4.4543 5.3179 5.3179 5.7295 5.7295 7.2929 7.2929 7.6739 7.6739 8.7879 8.7879 9.5504 9.5504 k = 0.8033-0.5916-1.2158 ( 3296 PWs) bands (ev): -4.7272 -4.7272 -4.6847 -4.6847 -4.4711 -4.4711 -3.1846 -3.1846 -3.1530 -3.1530 1.3054 1.3054 1.7218 1.7218 1.8827 1.8827 1.9862 1.9862 2.4591 2.4591 3.5752 3.5752 4.5013 4.5013 5.3304 5.3304 5.7712 5.7712 7.2552 7.2552 7.6045 7.6045 8.7583 8.7583 9.5255 9.5255 k = 0.7966-0.5762-1.1875 ( 3304 PWs) bands (ev): -4.7598 -4.7598 -4.7230 -4.7230 -4.4628 -4.4628 -3.1593 -3.1593 -3.1189 -3.1189 1.3416 1.3416 1.6975 1.6975 1.9275 1.9275 2.0042 2.0042 2.3921 2.3921 3.6274 3.6274 4.5482 4.5482 5.3365 5.3365 5.8032 5.8032 7.2306 7.2306 7.5443 7.5443 8.7270 8.7270 9.4976 9.4976 k = 0.7898-0.5607-1.1591 ( 3306 PWs) bands (ev): -4.7966 -4.7966 -4.7685 -4.7685 -4.4537 -4.4537 -3.1306 -3.1306 -3.0777 -3.0777 1.3803 1.3803 1.6679 1.6679 1.9663 1.9663 2.0389 2.0389 2.3389 2.3389 3.6806 3.6806 4.5950 4.5950 5.3355 5.3355 5.8248 5.8248 7.2198 7.2198 7.4943 7.4943 8.6941 8.6941 9.4666 9.4666 k = 0.7831-0.5452-1.1307 ( 3306 PWs) bands (ev): -4.8375 -4.8375 -4.8197 -4.8197 -4.4447 -4.4447 -3.0989 -3.0989 -3.0301 -3.0301 1.4209 1.4209 1.6388 1.6388 1.9924 1.9924 2.0837 2.0837 2.3076 2.3076 3.7346 3.7346 4.6414 4.6414 5.3268 5.3268 5.8355 5.8355 7.2229 7.2229 7.4559 7.4559 8.6595 8.6595 9.4331 9.4331 k = 0.7764-0.5298-1.1023 ( 3304 PWs) bands (ev): -4.8825 -4.8825 -4.8745 -4.8745 -4.4364 -4.4364 -3.0646 -3.0646 -2.9768 -2.9768 1.4615 1.4615 1.6141 1.6141 1.9989 1.9989 2.1350 2.1350 2.3069 2.3069 3.7892 3.7892 4.6869 4.6869 5.3106 5.3106 5.8355 5.8355 7.2392 7.2392 7.4297 7.4297 8.6236 8.6236 9.3970 9.3970 k = 0.7696-0.5143-1.0739 ( 3306 PWs) bands (ev): -4.9364 -4.9364 -4.9269 -4.9269 -4.4293 -4.4293 -3.0282 -3.0282 -2.9184 -2.9184 1.4983 1.4983 1.5981 1.5981 1.9873 1.9873 2.1915 2.1915 2.3361 2.3361 3.8440 3.8440 4.7313 4.7313 5.2873 5.2873 5.8255 5.8255 7.2671 7.2671 7.4166 7.4166 8.5865 8.5865 9.3587 9.3587 k = 0.7629-0.4989-1.0455 ( 3308 PWs) bands (ev): -4.9976 -4.9976 -4.9771 -4.9771 -4.4236 -4.4236 -2.9900 -2.9900 -2.8555 -2.8555 1.5222 1.5222 1.5980 1.5980 1.9695 1.9695 2.2529 2.2529 2.3855 2.3855 3.8989 3.8989 4.7741 4.7741 5.2579 5.2579 5.8067 5.8067 7.3045 7.3045 7.4170 7.4170 8.5484 8.5484 9.3184 9.3184 k = 0.7561-0.4834-1.0171 ( 3316 PWs) bands (ev): -5.0612 -5.0612 -5.0290 -5.0290 -4.4196 -4.4196 -2.9506 -2.9506 -2.7885 -2.7885 1.5288 1.5288 1.6152 1.6152 1.9577 1.9577 2.3184 2.3184 2.4465 2.4465 3.9536 3.9536 4.8143 4.8143 5.2239 5.2239 5.7805 5.7805 7.3479 7.3479 7.4319 7.4319 8.5096 8.5096 9.2764 9.2764 k = 0.7494-0.4679-0.9887 ( 3312 PWs) bands (ev): -5.1262 -5.1262 -5.0824 -5.0824 -4.4174 -4.4174 -2.9105 -2.9105 -2.7180 -2.7180 1.5293 1.5293 1.6342 1.6342 1.9610 1.9610 2.3877 2.3877 2.5145 2.5145 4.0079 4.0079 4.8508 4.8508 5.1875 5.1875 5.7485 5.7485 7.3930 7.3930 7.4628 7.4628 8.4706 8.4706 9.2329 9.2329 k = 0.7427-0.4525-0.9603 ( 3312 PWs) bands (ev): -5.1922 -5.1922 -5.1371 -5.1371 -4.4169 -4.4169 -2.8701 -2.8701 -2.6442 -2.6442 1.5311 1.5311 1.6456 1.6456 1.9840 1.9840 2.4602 2.4602 2.5870 2.5870 4.0614 4.0614 4.8808 4.8808 5.1522 5.1522 5.7124 5.7124 7.4372 7.4372 7.5096 7.5096 8.4317 8.4317 9.1882 9.1882 k = 0.7359-0.4370-0.9319 ( 3310 PWs) bands (ev): -5.2586 -5.2586 -5.1928 -5.1928 -4.4184 -4.4184 -2.8298 -2.8298 -2.5677 -2.5677 1.5362 1.5362 1.6502 1.6502 2.0254 2.0254 2.5356 2.5356 2.6630 2.6630 4.1138 4.1138 4.8995 4.8995 5.1239 5.1239 5.6738 5.6738 7.4821 7.4821 7.5672 7.5672 8.3935 8.3935 9.1426 9.1426 k = 0.7292-0.4215-0.9035 ( 3300 PWs) bands (ev): -5.3251 -5.3251 -5.2491 -5.2491 -4.4217 -4.4217 -2.7902 -2.7902 -2.4886 -2.4886 1.5439 1.5439 1.6538 1.6538 2.0806 2.0806 2.6134 2.6134 2.7417 2.7417 4.1647 4.1647 4.8998 4.8998 5.1105 5.1105 5.6341 5.6341 7.5300 7.5300 7.6301 7.6301 8.3571 8.3571 9.0964 9.0964 k = 0.7224-0.4061-0.8751 ( 3296 PWs) bands (ev): -5.3914 -5.3914 -5.3058 -5.3058 -4.4268 -4.4268 -2.7516 -2.7516 -2.4073 -2.4073 1.5528 1.5528 1.6624 1.6624 2.1453 2.1453 2.6934 2.6934 2.8228 2.8228 4.2137 4.2137 4.8795 4.8795 5.1153 5.1153 5.5947 5.5947 7.5812 7.5812 7.6945 7.6945 8.3235 8.3235 9.0500 9.0500 k = 0.7157-0.3906-0.8467 ( 3296 PWs) bands (ev): -5.4572 -5.4572 -5.3626 -5.3626 -4.4337 -4.4337 -2.7144 -2.7144 -2.3241 -2.3241 1.5619 1.5619 1.6802 1.6802 2.2163 2.2163 2.7750 2.7750 2.9060 2.9060 4.2602 4.2602 4.8448 4.8448 5.1329 5.1329 5.5570 5.5570 7.6345 7.6345 7.7574 7.7574 8.2946 8.2946 9.0036 9.0036 k = 0.7089-0.3751-0.8183 ( 3298 PWs) bands (ev): -5.5223 -5.5223 -5.4193 -5.4193 -4.4424 -4.4424 -2.6790 -2.6790 -2.2392 -2.2392 1.5721 1.5721 1.7084 1.7084 2.2915 2.2915 2.8581 2.8581 2.9910 2.9910 4.3036 4.3036 4.8033 4.8033 5.1566 5.1566 5.5222 5.5222 7.6873 7.6873 7.8164 7.8164 8.2730 8.2730 8.9577 8.9577 k = 0.7022-0.3597-0.7899 ( 3294 PWs) bands (ev): -5.5866 -5.5866 -5.4756 -5.4756 -4.4526 -4.4526 -2.6457 -2.6457 -2.1529 -2.1529 1.5850 1.5850 1.7463 1.7463 2.3695 2.3695 2.9423 2.9423 3.0778 3.0778 4.3430 4.3430 4.7601 4.7601 5.1823 5.1823 5.4916 5.4916 7.7356 7.7356 7.8700 7.8700 8.2620 8.2620 8.9126 8.9126 k = 0.6955-0.3442-0.7615 ( 3296 PWs) bands (ev): -5.6498 -5.6498 -5.5313 -5.5313 -4.4644 -4.4644 -2.6147 -2.6147 -2.0655 -2.0655 1.6026 1.6026 1.7929 1.7929 2.4490 2.4490 3.0272 3.0272 3.1661 3.1661 4.3771 4.3771 4.7187 4.7187 5.2079 5.2079 5.4661 5.4661 7.7730 7.7730 7.9191 7.9191 8.2645 8.2645 8.8689 8.8689 k = 0.6887-0.3288-0.7331 ( 3292 PWs) bands (ev): -5.7117 -5.7117 -5.5864 -5.5864 -4.4775 -4.4775 -2.5862 -2.5862 -1.9771 -1.9771 1.6262 1.6262 1.8472 1.8472 2.5290 2.5290 3.1125 3.1125 3.2556 3.2556 4.4043 4.4043 4.6822 4.6822 5.2325 5.2325 5.4470 5.4470 7.7932 7.7932 7.9671 7.9671 8.2809 8.2809 8.8270 8.8270 k = 0.6820-0.3133-0.7047 ( 3298 PWs) bands (ev): -5.7723 -5.7723 -5.6405 -5.6405 -4.4918 -4.4918 -2.5605 -2.5605 -1.8881 -1.8881 1.6565 1.6565 1.9086 1.9086 2.6086 2.6086 3.1981 3.1981 3.3460 3.3460 4.4223 4.4223 4.6538 4.6538 5.2554 5.2554 5.4352 5.4352 7.7947 7.7947 8.0153 8.0153 8.3077 8.3077 8.7873 8.7873 k = 0.6752-0.2978-0.6763 ( 3294 PWs) bands (ev): -5.8314 -5.8314 -5.6936 -5.6936 -4.5073 -4.5073 -2.5376 -2.5376 -1.7987 -1.7987 1.6941 1.6941 1.9766 1.9766 2.6867 2.6867 3.2836 3.2836 3.4367 3.4367 4.4292 4.4292 4.6364 4.6364 5.2765 5.2765 5.4314 5.4314 7.7815 7.7815 8.0615 8.0615 8.3400 8.3400 8.7503 8.7503 k = 0.6685-0.2824-0.6479 ( 3290 PWs) bands (ev): -5.8889 -5.8889 -5.7455 -5.7455 -4.5236 -4.5236 -2.5175 -2.5175 -1.7092 -1.7092 1.7393 1.7393 2.0508 2.0508 2.7624 2.7624 3.3688 3.3688 3.5271 3.5271 4.4257 4.4257 4.6306 4.6306 5.2961 5.2961 5.4355 5.4355 7.7587 7.7587 8.1014 8.1014 8.3727 8.3727 8.7161 8.7161 k = 0.6618-0.2669-0.6196 ( 3292 PWs) bands (ev): -5.9447 -5.9447 -5.7961 -5.7961 -4.5408 -4.5408 -2.5002 -2.5002 -1.6198 -1.6198 1.7920 1.7920 2.1308 2.1308 2.8346 2.8346 3.4534 3.4534 3.6161 3.6161 4.4163 4.4163 4.6338 4.6338 5.3153 5.3153 5.4470 5.4470 7.7302 7.7302 8.1309 8.1309 8.4018 8.4018 8.6845 8.6845 k = 0.6550-0.2514-0.5912 ( 3292 PWs) bands (ev): -5.9988 -5.9988 -5.8452 -5.8452 -4.5585 -4.5585 -2.4858 -2.4858 -1.5308 -1.5308 1.8525 1.8525 2.2165 2.2165 2.9024 2.9024 3.5369 3.5369 3.7024 3.7024 4.4072 4.4072 4.6421 4.6421 5.3351 5.3351 5.4649 5.4649 7.6983 7.6983 8.1470 8.1470 8.4228 8.4228 8.6552 8.6552 k = 0.6483-0.2360-0.5628 ( 3282 PWs) bands (ev): -6.0509 -6.0509 -5.8929 -5.8929 -4.5767 -4.5767 -2.4740 -2.4740 -1.4425 -1.4425 1.9205 1.9205 2.3074 2.3074 2.9647 2.9647 3.6188 3.6188 3.7839 3.7839 4.4036 4.4036 4.6532 4.6532 5.3562 5.3562 5.4886 5.4886 7.6647 7.6647 8.1484 8.1484 8.4294 8.4294 8.6277 8.6277 k = 0.6415-0.2205-0.5344 ( 3288 PWs) bands (ev): -6.1012 -6.1012 -5.9390 -5.9390 -4.5953 -4.5953 -2.4647 -2.4647 -1.3552 -1.3552 1.9959 1.9959 2.4034 2.4034 3.0208 3.0208 3.6985 3.6985 3.8584 3.8584 4.4103 4.4103 4.6659 4.6659 5.3792 5.3792 5.5178 5.5178 7.6303 7.6303 8.1356 8.1356 8.4143 8.4143 8.6006 8.6006 k = 0.6348-0.2050-0.5060 ( 3290 PWs) bands (ev): -6.1494 -6.1494 -5.9834 -5.9834 -4.6140 -4.6140 -2.4578 -2.4578 -1.2692 -1.2692 2.0784 2.0784 2.5040 2.5040 3.0699 3.0699 3.7748 3.7748 3.9235 3.9235 4.4308 4.4308 4.6802 4.6802 5.4040 5.4040 5.5524 5.5524 7.5958 7.5958 8.1095 8.1095 8.3743 8.3743 8.5693 8.5693 k = 0.6281-0.1896-0.4776 ( 3294 PWs) bands (ev): -6.1956 -6.1956 -6.0260 -6.0260 -4.6326 -4.6326 -2.4531 -2.4531 -1.1847 -1.1847 2.1678 2.1678 2.6090 2.6090 3.1116 3.1116 3.8463 3.8463 3.9786 3.9786 4.4670 4.4670 4.6963 4.6963 5.4307 5.4307 5.5925 5.5925 7.5617 7.5617 8.0706 8.0706 8.3115 8.3115 8.5275 8.5275 k = 0.6213-0.1741-0.4492 ( 3292 PWs) bands (ev): -6.2397 -6.2397 -6.0668 -6.0668 -4.6512 -4.6512 -2.4503 -2.4503 -1.1022 -1.1022 2.2638 2.2638 2.7181 2.7181 3.1459 3.1459 3.9102 3.9102 4.0264 4.0264 4.5173 4.5173 4.7147 4.7147 5.4598 5.4598 5.6383 5.6383 7.5283 7.5283 8.0183 8.0183 8.2311 8.2311 8.4737 8.4737 k = 0.6146-0.1586-0.4208 ( 3288 PWs) bands (ev): -6.2816 -6.2816 -6.1056 -6.1056 -4.6695 -4.6695 -2.4492 -2.4492 -1.0218 -1.0218 2.3659 2.3659 2.8309 2.8309 3.1727 3.1727 3.9628 3.9628 4.0728 4.0728 4.5774 4.5774 4.7363 4.7363 5.4919 5.4919 5.6895 5.6895 7.4958 7.4958 7.9503 7.9503 8.1385 8.1385 8.4122 8.4122 k = 0.6078-0.1432-0.3924 ( 3294 PWs) bands (ev): -6.3213 -6.3213 -6.1426 -6.1426 -4.6875 -4.6875 -2.4495 -2.4495 -0.9440 -0.9440 2.4738 2.4738 2.9471 2.9471 3.1928 3.1928 4.0022 4.0022 4.1229 4.1229 4.6403 4.6403 4.7630 4.7630 5.5282 5.5282 5.7457 5.7457 7.4641 7.4641 7.8635 7.8635 8.0399 8.0399 8.3491 8.3491 k = 0.6011-0.1277-0.3640 ( 3296 PWs) bands (ev): -6.3588 -6.3588 -6.1775 -6.1775 -4.7049 -4.7049 -2.4511 -2.4511 -0.8691 -0.8691 2.5868 2.5868 3.0661 3.0661 3.2069 3.2069 4.0309 4.0309 4.1766 4.1766 4.6971 4.6971 4.7989 4.7989 5.5696 5.5696 5.8064 5.8064 7.4330 7.4330 7.7578 7.7578 7.9391 7.9391 8.2889 8.2889 k = 0.5944-0.1123-0.3356 ( 3298 PWs) bands (ev): -6.3940 -6.3940 -6.2104 -6.2104 -4.7217 -4.7217 -2.4537 -2.4537 -0.7973 -0.7973 2.7044 2.7044 3.1864 3.1864 3.2173 3.2173 4.0536 4.0536 4.2311 4.2311 4.7406 4.7406 4.8468 4.8468 5.6173 5.6173 5.8709 5.8709 7.4012 7.4012 7.6376 7.6376 7.8370 7.8370 8.2338 8.2338 k = 0.5876-0.0968-0.3072 ( 3302 PWs) bands (ev): -6.4269 -6.4269 -6.2411 -6.2411 -4.7377 -4.7377 -2.4571 -2.4571 -0.7289 -0.7289 2.8252 2.8252 3.2210 3.2210 3.3124 3.3124 4.0732 4.0732 4.2844 4.2844 4.7724 4.7724 4.9017 4.9017 5.6715 5.6715 5.9385 5.9385 7.3635 7.3635 7.5135 7.5135 7.7333 7.7333 8.1842 8.1842 k = 0.5809-0.0813-0.2788 ( 3304 PWs) bands (ev): -6.4575 -6.4575 -6.2697 -6.2697 -4.7530 -4.7530 -2.4610 -2.4610 -0.6644 -0.6644 2.9470 2.9470 3.2268 3.2268 3.4372 3.4372 4.0913 4.0913 4.3355 4.3355 4.7980 4.7980 4.9558 4.9558 5.7314 5.7314 6.0079 6.0079 7.2983 7.2983 7.4114 7.4114 7.6295 7.6295 8.1392 8.1392 k = 0.5741-0.0659-0.2504 ( 3300 PWs) bands (ev): -6.4857 -6.4857 -6.2962 -6.2962 -4.7674 -4.7674 -2.4654 -2.4654 -0.6039 -0.6039 3.0620 3.0620 3.2403 3.2403 3.5630 3.5630 4.1086 4.1086 4.3839 4.3839 4.8203 4.8203 5.0055 5.0055 5.7944 5.7944 6.0779 6.0779 7.1854 7.1854 7.3527 7.3527 7.5310 7.5310 8.0977 8.0977 k = 0.5674-0.0504-0.2220 ( 3302 PWs) bands (ev): -6.5115 -6.5115 -6.3205 -6.3205 -4.7807 -4.7807 -2.4699 -2.4699 -0.5477 -0.5477 3.1410 3.1410 3.2906 3.2906 3.6888 3.6888 4.1252 4.1252 4.4293 4.4293 4.8403 4.8403 5.0498 5.0498 5.8553 5.8553 6.1466 6.1466 7.0579 7.0579 7.2993 7.2993 7.4510 7.4510 8.0583 8.0583 k = 0.5607-0.0349-0.1936 ( 3306 PWs) bands (ev): -6.5350 -6.5350 -6.3425 -6.3425 -4.7930 -4.7930 -2.4746 -2.4746 -0.4961 -0.4961 3.1652 3.1652 3.3966 3.3966 3.8135 3.8135 4.1414 4.1414 4.4714 4.4714 4.8584 4.8584 5.0895 5.0895 5.9065 5.9065 6.2106 6.2106 6.9379 6.9379 7.2267 7.2267 7.4036 7.4036 8.0198 8.0198 k = 0.5539-0.0195-0.1652 ( 3310 PWs) bands (ev): -6.5560 -6.5560 -6.3622 -6.3622 -4.8042 -4.8042 -2.4791 -2.4791 -0.4493 -0.4493 3.1679 3.1679 3.5245 3.5245 3.9359 3.9359 4.1571 4.1571 4.5100 4.5100 4.8749 4.8749 5.1262 5.1262 5.9372 5.9372 6.2639 6.2639 6.8388 6.8388 7.1445 7.1445 7.3823 7.3823 7.9806 7.9806 k = 0.5472-0.0040-0.1368 ( 3308 PWs) bands (ev): -6.5746 -6.5746 -6.3797 -6.3797 -4.8142 -4.8142 -2.4833 -2.4833 -0.4075 -0.4075 3.1650 3.1650 3.6575 3.6575 4.0541 4.0541 4.1731 4.1731 4.5445 4.5445 4.8899 4.8899 5.1617 5.1617 5.9352 5.9352 6.2976 6.2976 6.7716 6.7716 7.0741 7.0741 7.3753 7.3753 7.9393 7.9393 k = 0.5404 0.0115-0.1084 ( 3316 PWs) bands (ev): -6.5907 -6.5907 -6.3949 -6.3949 -4.8230 -4.8230 -2.4873 -2.4873 -0.3709 -0.3709 3.1602 3.1602 3.7898 3.7898 4.1565 4.1565 4.1993 4.1993 4.5745 4.5745 4.9032 4.9032 5.1981 5.1981 5.8930 5.8930 6.3045 6.3045 6.7356 6.7356 7.0365 7.0365 7.3775 7.3775 7.8943 7.8943 k = 0.5337 0.0269-0.0801 ( 3316 PWs) bands (ev): -6.6043 -6.6043 -6.4078 -6.4078 -4.8305 -4.8305 -2.4908 -2.4908 -0.3397 -0.3397 3.1552 3.1552 3.9172 3.9172 4.1890 4.1890 4.2888 4.2888 4.5994 4.5994 4.9146 4.9146 5.2370 5.2370 5.8148 5.8148 6.2837 6.2837 6.7153 6.7153 7.0466 7.0466 7.3867 7.3867 7.8440 7.8440 k = 0.5270 0.0424-0.0517 ( 3318 PWs) bands (ev): -6.6155 -6.6155 -6.4184 -6.4184 -4.8367 -4.8367 -2.4937 -2.4937 -0.3139 -0.3139 3.1505 3.1505 4.0345 4.0345 4.2011 4.2011 4.3916 4.3916 4.6189 4.6189 4.9237 4.9237 5.2795 5.2795 5.7138 5.7138 6.2394 6.2394 6.7018 6.7018 7.0997 7.0997 7.4010 7.4010 7.7874 7.7874 k = 0.5202 0.0578-0.0233 ( 3320 PWs) bands (ev): -6.6243 -6.6243 -6.4266 -6.4266 -4.8415 -4.8415 -2.4961 -2.4961 -0.2938 -0.2938 3.1465 3.1465 4.1353 4.1353 4.2097 4.2097 4.4900 4.4900 4.6327 4.6327 4.9292 4.9292 5.3244 5.3244 5.6054 5.6054 6.1806 6.1806 6.6948 6.6948 7.1784 7.1784 7.4183 7.4183 7.7238 7.7238 k = 0.5135 0.0733 0.0051 ( 3322 PWs) bands (ev): -6.6305 -6.6305 -6.4325 -6.4325 -4.8450 -4.8450 -2.4979 -2.4979 -0.2794 -0.2794 3.1435 3.1435 4.2108 4.2108 4.2177 4.2177 4.5799 4.5799 4.6414 4.6414 4.9300 4.9300 5.3677 5.3677 5.5051 5.5051 6.1206 6.1206 6.6927 6.6927 7.2669 7.2669 7.4363 7.4363 7.6534 7.6534 k = 0.5067 0.0888 0.0335 ( 3330 PWs) bands (ev): -6.6342 -6.6342 -6.4360 -6.4360 -4.8471 -4.8471 -2.4989 -2.4989 -0.2707 -0.2707 3.1417 3.1417 4.2191 4.2191 4.2616 4.2616 4.6452 4.6452 4.6511 4.6511 4.9258 4.9258 5.4008 5.4008 5.4309 5.4309 6.0748 6.0748 6.6928 6.6928 7.3495 7.3495 7.4553 7.4553 7.5790 7.5790 k = 0.5000 0.1042 0.0619 ( 3328 PWs) bands (ev): -6.6355 -6.6355 -6.4372 -6.4372 -4.8478 -4.8478 -2.4993 -2.4993 -0.2678 -0.2678 3.1411 3.1411 4.2204 4.2204 4.2780 4.2780 4.6469 4.6469 4.6794 4.6794 4.9223 4.9223 5.4026 5.4026 5.4139 5.4139 6.0574 6.0574 6.6931 6.6931 7.3893 7.3893 7.4798 7.4798 7.5248 7.5248 k = 0.5000 0.1042 0.0619 ( 3328 PWs) bands (ev): -6.6355 -6.6355 -6.4372 -6.4372 -4.8478 -4.8478 -2.4993 -2.4993 -0.2678 -0.2678 3.1411 3.1411 4.2204 4.2204 4.2780 4.2780 4.6469 4.6469 4.6794 4.6794 4.9223 4.9223 5.4026 5.4026 5.4139 5.4139 6.0574 6.0574 6.6931 6.6931 7.3893 7.3893 7.4798 7.4798 7.5248 7.5248 k = 0.4688 0.0977 0.0581 ( 3334 PWs) bands (ev): -6.6396 -6.6396 -6.4316 -6.4316 -4.8511 -4.8511 -2.4943 -2.4943 -0.2733 -0.2733 3.1460 3.1460 4.2213 4.2213 4.2756 4.2756 4.6473 4.6473 4.6815 4.6815 4.9208 4.9208 5.3966 5.3966 5.4158 5.4158 6.0624 6.0624 6.6903 6.6903 7.3814 7.3814 7.4871 7.4871 7.5191 7.5191 k = 0.4375 0.0912 0.0542 ( 3334 PWs) bands (ev): -6.6506 -6.6506 -6.4161 -6.4161 -4.8611 -4.8611 -2.4794 -2.4794 -0.2894 -0.2894 3.1608 3.1608 4.2241 4.2241 4.2686 4.2686 4.6484 4.6484 4.6876 4.6876 4.9166 4.9166 5.3792 5.3792 5.4214 5.4214 6.0767 6.0767 6.6821 6.6821 7.3621 7.3621 7.5027 7.5027 7.5044 7.5044 k = 0.4062 0.0847 0.0503 ( 3340 PWs) bands (ev): -6.6660 -6.6660 -6.3934 -6.3934 -4.8774 -4.8774 -2.4551 -2.4551 -0.3158 -0.3158 3.1849 3.1849 4.2284 4.2284 4.2578 4.2578 4.6502 4.6502 4.6971 4.6971 4.9098 4.9098 5.3520 5.3520 5.4303 5.4303 6.0990 6.0990 6.6691 6.6691 7.3366 7.3366 7.4774 7.4774 7.5265 7.5265 k = 0.3750 0.0782 0.0464 ( 3337 PWs) bands (ev): -6.6835 -6.6835 -6.3658 -6.3658 -4.8992 -4.8992 -2.4219 -2.4219 -0.3518 -0.3518 3.2176 3.2176 4.2313 4.2313 4.2467 4.2467 4.6528 4.6528 4.7091 4.7091 4.9008 4.9008 5.3167 5.3167 5.4422 5.4422 6.1274 6.1274 6.6524 6.6524 7.3071 7.3071 7.4456 7.4456 7.5506 7.5506 k = 0.3438 0.0717 0.0426 ( 3322 PWs) bands (ev): -6.7017 -6.7017 -6.3350 -6.3350 -4.9260 -4.9260 -2.3808 -2.3808 -0.3964 -0.3964 3.2579 3.2579 4.2200 4.2200 4.2491 4.2491 4.6561 4.6561 4.7226 4.7226 4.8900 4.8900 5.2754 5.2754 5.4564 5.4564 6.1600 6.1600 6.6331 6.6331 7.2745 7.2745 7.4094 7.4094 7.5757 7.5757 k = 0.3125 0.0651 0.0387 ( 3328 PWs) bands (ev): -6.7194 -6.7194 -6.3022 -6.3022 -4.9566 -4.9566 -2.3326 -2.3326 -0.4485 -0.4485 3.3049 3.3049 4.2001 4.2001 4.2597 4.2597 4.6602 4.6602 4.7365 4.7365 4.8778 4.8778 5.2299 5.2299 5.4723 5.4723 6.1951 6.1951 6.6127 6.6127 7.2392 7.2392 7.3709 7.3709 7.6009 7.6009 k = 0.2812 0.0586 0.0348 ( 3319 PWs) bands (ev): -6.7363 -6.7363 -6.2682 -6.2682 -4.9902 -4.9902 -2.2785 -2.2785 -0.5067 -0.5067 3.3572 3.3572 4.1772 4.1772 4.2737 4.2737 4.6650 4.6650 4.7495 4.7495 4.8647 4.8647 5.1821 5.1821 5.4894 5.4894 6.2308 6.2308 6.5928 6.5928 7.2016 7.2016 7.3318 7.3318 7.6256 7.6256 k = 0.2500 0.0521 0.0310 ( 3317 PWs) bands (ev): -6.7519 -6.7519 -6.2338 -6.2338 -5.0257 -5.0257 -2.2198 -2.2198 -0.5698 -0.5698 3.4136 3.4136 4.1522 4.1522 4.2906 4.2906 4.6705 4.6705 4.7598 4.7598 4.8509 4.8509 5.1339 5.1339 5.5069 5.5069 6.2653 6.2653 6.5755 6.5755 7.1622 7.1622 7.2933 7.2933 7.6492 7.6492 k = 0.2188 0.0456 0.0271 ( 3311 PWs) bands (ev): -6.7660 -6.7660 -6.1998 -6.1998 -5.0618 -5.0618 -2.1578 -2.1578 -0.6361 -0.6361 3.4729 3.4729 4.1252 4.1252 4.3106 4.3106 4.6768 4.6768 4.7655 4.7655 4.8367 4.8367 5.0877 5.0877 5.5242 5.5242 6.2963 6.2963 6.5632 6.5632 7.1214 7.1214 7.2566 7.2566 7.6712 7.6712 k = 0.1875 0.0391 0.0232 ( 3302 PWs) bands (ev): -6.7784 -6.7784 -6.1670 -6.1670 -5.0974 -5.0974 -2.0942 -2.0942 -0.7037 -0.7037 3.5336 3.5336 4.0963 4.0963 4.3339 4.3339 4.6838 4.6838 4.7636 4.7636 4.8225 4.8225 5.0468 5.0468 5.5408 5.5408 6.3211 6.3211 6.5589 6.5589 7.0798 7.0798 7.2228 7.2228 7.6912 7.6912 k = 0.1562 0.0326 0.0194 ( 3296 PWs) bands (ev): -6.7891 -6.7891 -6.1362 -6.1362 -5.1312 -5.1312 -2.0310 -2.0310 -0.7707 -0.7707 3.5947 3.5947 4.0654 4.0654 4.3608 4.3608 4.6915 4.6915 4.7510 4.7510 4.8083 4.8083 5.0144 5.0144 5.5560 5.5560 6.3375 6.3375 6.5648 6.5648 7.0381 7.0381 7.1926 7.1926 7.7086 7.7086 k = 0.1250 0.0261 0.0155 ( 3299 PWs) bands (ev): -6.7979 -6.7979 -6.1086 -6.1086 -5.1618 -5.1618 -1.9707 -1.9707 -0.8342 -0.8342 3.6550 3.6550 4.0322 4.0322 4.3913 4.3913 4.6999 4.6999 4.7264 4.7264 4.7944 4.7944 4.9926 4.9926 5.5694 5.5694 6.3453 6.3453 6.5808 6.5808 6.9973 6.9973 7.1668 7.1668 7.7233 7.7233 k = 0.0938 0.0195 0.0116 ( 3299 PWs) bands (ev): -6.8048 -6.8048 -6.0853 -6.0853 -5.1877 -5.1877 -1.9165 -1.9165 -0.8911 -0.8911 3.7134 3.7134 3.9964 3.9964 4.4255 4.4255 4.6913 4.6913 4.7090 4.7090 4.7810 4.7810 4.9803 4.9803 5.5804 5.5804 6.3469 6.3469 6.6036 6.6036 6.9589 6.9589 7.1460 7.1460 7.7350 7.7350 k = 0.0625 0.0130 0.0077 ( 3299 PWs) bands (ev): -6.8097 -6.8097 -6.0675 -6.0675 -5.2075 -5.2075 -1.8726 -1.8726 -0.9370 -0.9370 3.7692 3.7692 3.9578 3.9578 4.4630 4.4630 4.6498 4.6498 4.7186 4.7186 4.7683 4.7683 4.9744 4.9744 5.5885 5.5885 6.3458 6.3458 6.6278 6.6278 6.9254 6.9254 7.1308 7.1308 7.7435 7.7435 k = 0.0312 0.0065 0.0039 ( 3302 PWs) bands (ev): -6.8127 -6.8127 -6.0563 -6.0563 -5.2200 -5.2200 -1.8434 -1.8434 -0.9673 -0.9673 3.8217 3.8217 3.9160 3.9160 4.5019 4.5019 4.6070 4.6070 4.7281 4.7281 4.7568 4.7568 4.9720 4.9720 5.5936 5.5936 6.3441 6.3441 6.6472 6.6472 6.9012 6.9012 7.1215 7.1215 7.7486 7.7486 k = 0.0000 0.0000 0.0000 ( 3293 PWs) bands (ev): -6.8137 -6.8137 -6.0524 -6.0524 -5.2243 -5.2243 -1.8332 -1.8332 -0.9780 -0.9780 3.8693 3.8693 3.8721 3.8721 4.5276 4.5276 4.5798 4.5798 4.7339 4.7339 4.7504 4.7504 4.9714 4.9714 5.5953 5.5953 6.3434 6.3434 6.6549 6.6549 6.8921 6.8921 7.1184 7.1184 7.7503 7.7503 k = 0.0000 0.0000 0.0000 ( 3293 PWs) bands (ev): -6.8137 -6.8137 -6.0524 -6.0524 -5.2243 -5.2243 -1.8332 -1.8332 -0.9780 -0.9780 3.8693 3.8693 3.8721 3.8721 4.5276 4.5276 4.5798 4.5798 4.7339 4.7339 4.7504 4.7504 4.9714 4.9714 5.5953 5.5953 6.3434 6.3434 6.6549 6.6549 6.8921 6.8921 7.1184 7.1184 7.7503 7.7503 k = 0.0068-0.0155-0.0285 ( 3307 PWs) bands (ev): -6.8124 -6.8124 -6.0513 -6.0513 -5.2234 -5.2234 -1.8336 -1.8336 -0.9790 -0.9790 3.8455 3.8455 3.8726 3.8726 4.5140 4.5140 4.5674 4.5674 4.7563 4.7563 4.7585 4.7585 4.9733 4.9733 5.5757 5.5757 6.3431 6.3431 6.6551 6.6551 6.9083 6.9083 7.1303 7.1303 7.7536 7.7536 k = 0.0135-0.0310-0.0570 ( 3309 PWs) bands (ev): -6.8086 -6.8086 -6.0478 -6.0478 -5.2209 -5.2209 -1.8347 -1.8347 -0.9823 -0.9823 3.7998 3.7998 3.8516 3.8516 4.4848 4.4848 4.5369 4.5369 4.7683 4.7683 4.8119 4.8119 4.9837 4.9837 5.5240 5.5240 6.3325 6.3325 6.6651 6.6651 6.9528 6.9528 7.1638 7.1638 7.7635 7.7635 k = 0.0203-0.0466-0.0855 ( 3307 PWs) bands (ev): -6.8023 -6.8023 -6.0420 -6.0420 -5.2167 -5.2167 -1.8366 -1.8366 -0.9878 -0.9878 3.7374 3.7374 3.8101 3.8101 4.4521 4.4521 4.4971 4.4971 4.7619 4.7619 4.8787 4.8787 5.0121 5.0121 5.4558 5.4558 6.3011 6.3011 6.6912 6.6912 7.0214 7.0214 7.2126 7.2126 7.7803 7.7803 k = 0.0271-0.0621-0.1140 ( 3297 PWs) bands (ev): -6.7935 -6.7935 -6.0340 -6.0340 -5.2108 -5.2108 -1.8394 -1.8394 -0.9956 -0.9956 3.6630 3.6630 3.7520 3.7520 4.4181 4.4181 4.4509 4.4509 4.7339 4.7339 4.9380 4.9380 5.0644 5.0644 5.3877 5.3877 6.2542 6.2542 6.7232 6.7232 7.1122 7.1122 7.2701 7.2701 7.8042 7.8042 k = 0.0338-0.0776-0.1425 ( 3291 PWs) bands (ev): -6.7822 -6.7822 -6.0236 -6.0236 -5.2034 -5.2034 -1.8430 -1.8430 -1.0058 -1.0058 3.5809 3.5809 3.6813 3.6813 4.3757 4.3757 4.4024 4.4024 4.6914 4.6914 4.9697 4.9697 5.1387 5.1387 5.3373 5.3373 6.2018 6.2018 6.7517 6.7517 7.2153 7.2153 7.3345 7.3345 7.8355 7.8355 k = 0.0406-0.0931-0.1710 ( 3301 PWs) bands (ev): -6.7683 -6.7683 -6.0110 -6.0110 -5.1942 -5.1942 -1.8476 -1.8476 -1.0185 -1.0185 3.4943 3.4943 3.6018 3.6018 4.3090 4.3090 4.3623 4.3623 4.6435 4.6435 4.9606 4.9606 5.2232 5.2232 5.3241 5.3241 6.1507 6.1507 6.7750 6.7750 7.3020 7.3020 7.4205 7.4205 7.8747 7.8747 k = 0.0474-0.1086-0.1995 ( 3303 PWs) bands (ev): -6.7520 -6.7520 -5.9961 -5.9961 -5.1836 -5.1836 -1.8534 -1.8534 -1.0338 -1.0338 3.4056 3.4056 3.5165 3.5165 4.2211 4.2211 4.3243 4.3243 4.5966 4.5966 4.9131 4.9131 5.2934 5.2934 5.3650 5.3650 6.1045 6.1045 6.7941 6.7941 7.3511 7.3511 7.5359 7.5359 7.9228 7.9228 k = 0.0541-0.1242-0.2280 ( 3315 PWs) bands (ev): -6.7331 -6.7331 -5.9790 -5.9790 -5.1713 -5.1713 -1.8603 -1.8603 -1.0518 -1.0518 3.3167 3.3167 3.4277 3.4277 4.1172 4.1172 4.2833 4.2833 4.5532 4.5532 4.8419 4.8419 5.3398 5.3398 5.4514 5.4514 6.0650 6.0650 6.8102 6.8102 7.3748 7.3748 7.6534 7.6534 7.9843 7.9843 k = 0.0609-0.1397-0.2565 ( 3309 PWs) bands (ev): -6.7118 -6.7118 -5.9597 -5.9597 -5.1575 -5.1575 -1.8685 -1.8685 -1.0727 -1.0727 3.2287 3.2287 3.3374 3.3374 4.0014 4.0014 4.2374 4.2374 4.5128 4.5128 4.7593 4.7593 5.3817 5.3817 5.5493 5.5493 6.0328 6.0328 6.8239 6.8239 7.3822 7.3822 7.7461 7.7461 8.0695 8.0695 k = 0.0676-0.1552-0.2850 ( 3311 PWs) bands (ev): -6.6881 -6.6881 -5.9382 -5.9382 -5.1423 -5.1423 -1.8782 -1.8782 -1.0967 -1.0967 3.1427 3.1427 3.2471 3.2471 3.8779 3.8779 4.1853 4.1853 4.4740 4.4740 4.6719 4.6719 5.4217 5.4217 5.6480 5.6480 6.0078 6.0078 6.8352 6.8352 7.3774 7.3774 7.7993 7.7993 8.1828 8.1828 k = 0.0744-0.1707-0.3135 ( 3309 PWs) bands (ev): -6.6619 -6.6619 -5.9146 -5.9146 -5.1257 -5.1257 -1.8896 -1.8896 -1.1239 -1.1239 3.0591 3.0591 3.1582 3.1582 3.7499 3.7499 4.1257 4.1257 4.4355 4.4355 4.5837 4.5837 5.4581 5.4581 5.7438 5.7438 5.9902 5.9902 6.8436 6.8436 7.3642 7.3642 7.8181 7.8181 8.3083 8.3083 k = 0.0812-0.1862-0.3420 ( 3307 PWs) bands (ev): -6.6333 -6.6333 -5.8888 -5.8888 -5.1077 -5.1077 -1.9027 -1.9027 -1.1545 -1.1545 2.9782 2.9782 3.0719 3.0719 3.6200 3.6200 4.0576 4.0576 4.3959 4.3959 4.4977 4.4977 5.4896 5.4896 5.8323 5.8323 5.9818 5.9818 6.8482 6.8482 7.3467 7.3467 7.8141 7.8141 8.4077 8.4077 k = 0.0879-0.2018-0.3705 ( 3311 PWs) bands (ev): -6.6022 -6.6022 -5.8610 -5.8610 -5.0884 -5.0884 -1.9177 -1.9177 -1.1885 -1.1885 2.8999 2.8999 2.9892 2.9892 3.4902 3.4902 3.9805 3.9805 4.3541 4.3541 4.4164 4.4164 5.5151 5.5151 5.9006 5.9006 5.9929 5.9929 6.8481 6.8481 7.3293 7.3293 7.7960 7.7960 8.4617 8.4617 k = 0.0947-0.2173-0.3990 ( 3309 PWs) bands (ev): -6.5688 -6.5688 -5.8312 -5.8312 -5.0679 -5.0679 -1.9348 -1.9348 -1.2260 -1.2260 2.8238 2.8238 2.9109 2.9109 3.3624 3.3624 3.8951 3.8951 4.3071 4.3071 4.3429 4.3429 5.5336 5.5336 5.9274 5.9274 6.0416 6.0416 6.8431 6.8431 7.3163 7.3163 7.7698 7.7698 8.5011 8.5011 k = 0.1015-0.2328-0.4275 ( 3307 PWs) bands (ev): -6.5331 -6.5331 -5.7994 -5.7994 -5.0463 -5.0463 -1.9541 -1.9541 -1.2672 -1.2672 2.7496 2.7496 2.8374 2.8374 3.2385 3.2385 3.8025 3.8025 4.2486 4.2486 4.2830 4.2830 5.5445 5.5445 5.9332 5.9332 6.1036 6.1036 6.8346 6.8346 7.3109 7.3109 7.7399 7.7399 8.5392 8.5392 k = 0.1082-0.2483-0.4560 ( 3305 PWs) bands (ev): -6.4950 -6.4950 -5.7656 -5.7656 -5.0237 -5.0237 -1.9758 -1.9758 -1.3120 -1.3120 2.6767 2.6767 2.7682 2.7682 3.1206 3.1206 3.7047 3.7047 4.1821 4.1821 4.2321 4.2321 5.5472 5.5472 5.9356 5.9356 6.1563 6.1563 6.8264 6.8264 7.3149 7.3149 7.7096 7.7096 8.5787 8.5787 k = 0.1150-0.2638-0.4845 ( 3309 PWs) bands (ev): -6.4546 -6.4546 -5.7301 -5.7301 -5.0000 -5.0000 -2.0000 -2.0000 -1.3603 -1.3603 2.6049 2.6049 2.7018 2.7018 3.0115 3.0115 3.6037 3.6037 4.1148 4.1148 4.1819 4.1819 5.5411 5.5411 5.9380 5.9380 6.1908 6.1908 6.8244 6.8244 7.3287 7.3287 7.6815 7.6815 8.6202 8.6202 k = 0.1218-0.2794-0.5130 ( 3307 PWs) bands (ev): -6.4120 -6.4120 -5.6927 -5.6927 -4.9756 -4.9756 -2.0267 -2.0267 -1.4123 -1.4123 2.5335 2.5335 2.6356 2.6356 2.9152 2.9152 3.5015 3.5015 4.0478 4.0478 4.1302 4.1302 5.5259 5.5259 5.9407 5.9407 6.2016 6.2016 6.8342 6.8342 7.3517 7.3517 7.6580 7.6580 8.6638 8.6638 k = 0.1285-0.2949-0.5415 ( 3299 PWs) bands (ev): -6.3671 -6.3671 -5.6537 -5.6537 -4.9503 -4.9503 -2.0560 -2.0560 -1.4676 -1.4676 2.4611 2.4611 2.5674 2.5674 2.8355 2.8355 3.4000 3.4000 3.9810 3.9810 4.0764 4.0764 5.5016 5.5016 5.9436 5.9436 6.1879 6.1879 6.8580 6.8580 7.3829 7.3829 7.6409 7.6409 8.7094 8.7094 k = 0.1353-0.3104-0.5700 ( 3301 PWs) bands (ev): -6.3201 -6.3201 -5.6130 -5.6130 -4.9245 -4.9245 -2.0881 -2.0881 -1.5263 -1.5263 2.3856 2.3856 2.4972 2.4972 2.7743 2.7743 3.3010 3.3010 3.9140 3.9140 4.0206 4.0206 5.4683 5.4683 5.9463 5.9463 6.1527 6.1527 6.8940 6.8940 7.4216 7.4216 7.6314 7.6314 8.7571 8.7571 k = 0.1421-0.3259-0.5984 ( 3299 PWs) bands (ev): -6.2709 -6.2709 -5.5709 -5.5709 -4.8982 -4.8982 -2.1227 -2.1227 -1.5880 -1.5880 2.3048 2.3048 2.4283 2.4283 2.7301 2.7301 3.2060 3.2060 3.8465 3.8465 3.9627 3.9627 5.4263 5.4263 5.9479 5.9479 6.1018 6.1018 6.9377 6.9377 7.4669 7.4669 7.6307 7.6307 8.8068 8.8068 k = 0.1488-0.3414-0.6269 ( 3297 PWs) bands (ev): -6.2197 -6.2197 -5.5273 -5.5273 -4.8714 -4.8714 -2.1600 -2.1600 -1.6526 -1.6526 2.2186 2.2186 2.3630 2.3630 2.6998 2.6998 3.1168 3.1168 3.7786 3.7786 3.9029 3.9029 5.3763 5.3763 5.9457 5.9457 6.0422 6.0422 6.9853 6.9853 7.5179 7.5179 7.6396 7.6396 8.8583 8.8583 k = 0.1556-0.3570-0.6554 ( 3303 PWs) bands (ev): -6.1664 -6.1664 -5.4824 -5.4824 -4.8445 -4.8445 -2.1998 -2.1998 -1.7198 -1.7198 2.1293 2.1293 2.3011 2.3011 2.6803 2.6803 3.0352 3.0352 3.7100 3.7100 3.8414 3.8414 5.3191 5.3191 5.9258 5.9258 5.9917 5.9917 7.0336 7.0336 7.5731 7.5731 7.6591 7.6591 8.9117 8.9117 k = 0.1624-0.3725-0.6839 ( 3293 PWs) bands (ev): -6.1112 -6.1112 -5.4364 -5.4364 -4.8175 -4.8175 -2.2420 -2.2420 -1.7892 -1.7892 2.0394 2.0394 2.2409 2.2409 2.6691 2.6691 2.9629 2.9629 3.6410 3.6410 3.7785 3.7785 5.2556 5.2556 5.8656 5.8656 5.9750 5.9750 7.0809 7.0809 7.6291 7.6291 7.6917 7.6917 8.9668 8.9668 k = 0.1691-0.3880-0.7124 ( 3291 PWs) bands (ev): -6.0541 -6.0541 -5.3894 -5.3894 -4.7905 -4.7905 -2.2865 -2.2865 -1.8607 -1.8607 1.9510 1.9510 2.1806 2.1806 2.6644 2.6644 2.9017 2.9017 3.5717 3.5717 3.7145 3.7145 5.1868 5.1868 5.7872 5.7872 5.9720 5.9720 7.1261 7.1261 7.6809 7.6809 7.7413 7.7413 9.0237 9.0237 k = 0.1759-0.4035-0.7409 ( 3303 PWs) bands (ev): -5.9952 -5.9952 -5.3415 -5.3415 -4.7638 -4.7638 -2.3330 -2.3330 -1.9339 -1.9339 1.8656 1.8656 2.1187 2.1187 2.6645 2.6645 2.8531 2.8531 3.5024 3.5024 3.6497 3.6497 5.1136 5.1136 5.7033 5.7033 5.9710 5.9710 7.1688 7.1688 7.7293 7.7293 7.8059 7.8059 9.0822 9.0822 k = 0.1826-0.4190-0.7694 ( 3293 PWs) bands (ev): -5.9346 -5.9346 -5.2930 -5.2930 -4.7374 -4.7374 -2.3812 -2.3812 -2.0084 -2.0084 1.7840 1.7840 2.0545 2.0545 2.6677 2.6677 2.8181 2.8181 3.4334 3.4334 3.5847 3.5847 5.0371 5.0371 5.6170 5.6170 5.9701 5.9701 7.2087 7.2087 7.7793 7.7793 7.8788 7.8788 9.1423 9.1423 k = 0.1894-0.4345-0.7979 ( 3283 PWs) bands (ev): -5.8723 -5.8723 -5.2439 -5.2439 -4.7116 -4.7116 -2.4310 -2.4310 -2.0840 -2.0840 1.7071 1.7071 1.9879 1.9879 2.6724 2.6724 2.7967 2.7967 3.3654 3.3654 3.5200 3.5200 4.9580 4.9580 5.5298 5.5298 5.9685 5.9685 7.2459 7.2459 7.8335 7.8335 7.9564 7.9564 9.2038 9.2038 k = 0.1962-0.4501-0.8264 ( 3275 PWs) bands (ev): -5.8086 -5.8086 -5.1946 -5.1946 -4.6865 -4.6865 -2.4821 -2.4821 -2.1602 -2.1602 1.6352 1.6352 1.9193 1.9193 2.6777 2.6777 2.7875 2.7875 3.2993 3.2993 3.4564 3.4564 4.8772 4.8772 5.4427 5.4427 5.9660 5.9660 7.2802 7.2802 7.8924 7.8924 8.0367 8.0367 9.2666 9.2666 k = 0.2029-0.4656-0.8549 ( 3277 PWs) bands (ev): -5.7434 -5.7434 -5.1452 -5.1452 -4.6622 -4.6622 -2.5340 -2.5340 -2.2368 -2.2368 1.5688 1.5688 1.8496 1.8496 2.6836 2.6836 2.7868 2.7868 3.2364 3.2364 3.3949 3.3949 4.7954 4.7954 5.3566 5.3566 5.9623 5.9623 7.3117 7.3117 7.9557 7.9557 8.1188 8.1188 9.3307 9.3307 k = 0.2097-0.4811-0.8834 ( 3285 PWs) bands (ev): -5.6770 -5.6770 -5.0961 -5.0961 -4.6390 -4.6390 -2.5865 -2.5865 -2.3135 -2.3135 1.5082 1.5082 1.7796 1.7796 2.6906 2.6906 2.7893 2.7893 3.1790 3.1790 3.3370 3.3370 4.7132 4.7132 5.2723 5.2723 5.9574 5.9574 7.3404 7.3404 8.0232 8.0232 8.2017 8.2017 9.3959 9.3959 k = 0.2165-0.4966-0.9119 ( 3293 PWs) bands (ev): -5.6095 -5.6095 -5.0475 -5.0475 -4.6170 -4.6170 -2.6392 -2.6392 -2.3898 -2.3898 1.4537 1.4537 1.7104 1.7104 2.6979 2.6979 2.7888 2.7888 3.1302 3.1302 3.2850 3.2850 4.6314 4.6314 5.1905 5.1905 5.9511 5.9511 7.3661 7.3661 8.0945 8.0945 8.2847 8.2847 9.4620 9.4620 k = 0.2232-0.5121-0.9404 ( 3293 PWs) bands (ev): -5.5411 -5.5411 -4.9996 -4.9996 -4.5963 -4.5963 -2.6917 -2.6917 -2.4655 -2.4655 1.4055 1.4055 1.6428 1.6428 2.7023 2.7023 2.7800 2.7800 3.0938 3.0938 3.2422 3.2422 4.5505 4.5505 5.1120 5.1120 5.9435 5.9435 7.3888 7.3888 8.1690 8.1690 8.3669 8.3669 9.5287 9.5287 k = 0.2300-0.5277-0.9689 ( 3295 PWs) bands (ev): -5.4720 -5.4720 -4.9529 -4.9529 -4.5770 -4.5770 -2.7436 -2.7436 -2.5402 -2.5402 1.3638 1.3638 1.5777 1.5777 2.6973 2.6973 2.7619 2.7619 3.0716 3.0716 3.2129 3.2129 4.4712 4.4712 5.0376 5.0376 5.9344 5.9344 7.4085 7.4085 8.2463 8.2463 8.4474 8.4474 9.5957 9.5957 k = 0.2368-0.5432-0.9974 ( 3283 PWs) bands (ev): -5.4024 -5.4024 -4.9078 -4.9078 -4.5593 -4.5593 -2.7946 -2.7946 -2.6136 -2.6136 1.3286 1.3286 1.5157 1.5157 2.6733 2.6733 2.7399 2.7399 3.0628 3.0628 3.2002 3.2002 4.3942 4.3942 4.9682 4.9682 5.9239 5.9239 7.4251 7.4251 8.3256 8.3256 8.5252 8.5252 9.6624 9.6624 k = 0.2435-0.5587-1.0259 ( 3287 PWs) bands (ev): -5.3326 -5.3326 -4.8645 -4.8645 -4.5433 -4.5433 -2.8441 -2.8441 -2.6854 -2.6854 1.3001 1.3001 1.4577 1.4577 2.6299 2.6299 2.7148 2.7148 3.0661 3.0661 3.2035 3.2035 4.3205 4.3205 4.9048 4.9048 5.9120 5.9120 7.4385 7.4385 8.4061 8.4061 8.5988 8.5988 9.7266 9.7266 k = 0.2503-0.5742-1.0544 ( 3289 PWs) bands (ev): -5.2629 -5.2629 -4.8235 -4.8235 -4.5290 -4.5290 -2.8918 -2.8918 -2.7551 -2.7551 1.2779 1.2779 1.4043 1.4043 2.5752 2.5752 2.6817 2.6817 3.0802 3.0802 3.2183 3.2183 4.2512 4.2512 4.8484 4.8484 5.8988 5.8988 7.4487 7.4487 8.4867 8.4867 8.6667 8.6667 9.7797 9.7797 k = 0.2571-0.5897-1.0829 ( 3285 PWs) bands (ev): -5.1936 -5.1936 -4.7852 -4.7852 -4.5165 -4.5165 -2.9373 -2.9373 -2.8223 -2.8223 1.2615 1.2615 1.3569 1.3569 2.5150 2.5150 2.6402 2.6402 3.1021 3.1021 3.2399 3.2399 4.1876 4.1876 4.8003 4.8003 5.8844 5.8844 7.4557 7.4557 8.5652 8.5652 8.7273 8.7273 9.7870 9.7870 k = 0.2638-0.6053-1.1114 ( 3293 PWs) bands (ev): -5.1252 -5.1252 -4.7501 -4.7501 -4.5058 -4.5058 -2.9802 -2.9802 -2.8866 -2.8866 1.2487 1.2487 1.3179 1.3179 2.4520 2.4520 2.5927 2.5927 3.1271 3.1271 3.2646 3.2646 4.1315 4.1315 4.7617 4.7617 5.8688 5.8688 7.4595 7.4595 8.6380 8.6380 8.7801 8.7801 9.7501 9.7501 k = 0.2706-0.6208-1.1399 ( 3291 PWs) bands (ev): -5.0582 -5.0582 -4.7185 -4.7185 -4.4969 -4.4969 -3.0201 -3.0201 -2.9476 -2.9476 1.2339 1.2339 1.2935 1.2935 2.3879 2.3879 2.5417 2.5417 3.1501 3.1501 3.2901 3.2901 4.0853 4.0853 4.7339 4.7339 5.8522 5.8522 7.4603 7.4603 8.6975 8.6975 8.8274 8.8274 9.6917 9.6917 k = 0.2774-0.6363-1.1684 ( 3297 PWs) bands (ev): -4.9932 -4.9932 -4.6910 -4.6910 -4.4897 -4.4897 -3.0567 -3.0567 -3.0046 -3.0046 1.2122 1.2122 1.2887 1.2887 2.3235 2.3235 2.4888 2.4888 3.1665 3.1665 3.3141 3.3141 4.0520 4.0520 4.7178 4.7178 5.8347 5.8347 7.4579 7.4579 8.7328 8.7328 8.8743 8.8743 9.6302 9.6302 k = 0.2841-0.6518-1.1969 ( 3297 PWs) bands (ev): -4.9308 -4.9308 -4.6677 -4.6677 -4.4842 -4.4842 -3.0901 -3.0901 -3.0568 -3.0568 1.1890 1.1890 1.2986 1.2986 2.2594 2.2594 2.4354 2.4354 3.1729 3.1729 3.3340 3.3340 4.0347 4.0347 4.7144 4.7144 5.8165 5.8165 7.4527 7.4527 8.7392 8.7392 8.9191 8.9191 9.5761 9.5761 k = 0.2909-0.6673-1.2254 ( 3293 PWs) bands (ev): -4.8719 -4.8719 -4.6490 -4.6490 -4.4802 -4.4802 -3.1209 -3.1209 -3.1026 -3.1026 1.1691 1.1691 1.3183 1.3183 2.1961 2.1961 2.3824 2.3824 3.1679 3.1679 3.3469 3.3469 4.0361 4.0361 4.7240 4.7240 5.7978 5.7978 7.4446 7.4446 8.7211 8.7211 8.9491 8.9491 9.5394 9.5394 k = 0.2976-0.6829-1.2539 ( 3293 PWs) bands (ev): -4.8174 -4.8174 -4.6352 -4.6352 -4.4776 -4.4776 -3.1530 -3.1530 -3.1372 -3.1372 1.1545 1.1545 1.3462 1.3462 2.1339 2.1339 2.3304 2.3304 3.1516 3.1516 3.3506 3.3506 4.0574 4.0574 4.7463 4.7463 5.7788 5.7788 7.4339 7.4339 8.6845 8.6845 8.9502 8.9502 9.5310 9.5310 k = 0.3044-0.6984-1.2824 ( 3299 PWs) bands (ev): -4.7683 -4.7683 -4.6261 -4.6261 -4.4759 -4.4759 -3.1859 -3.1859 -3.1607 -3.1607 1.1459 1.1459 1.3814 1.3814 2.0731 2.0731 2.2798 2.2798 3.1254 3.1254 3.3446 3.3446 4.0975 4.0975 4.7806 4.7806 5.7599 5.7599 7.4208 7.4208 8.6343 8.6343 8.9165 8.9165 9.5550 9.5550 k = 0.3112-0.7139-1.3109 ( 3307 PWs) bands (ev): -4.7256 -4.7256 -4.6218 -4.6218 -4.4751 -4.4751 -3.2132 -3.2132 -3.1785 -3.1785 1.1436 1.1436 1.4235 1.4235 2.0140 2.0140 2.2309 2.2309 3.0910 3.0910 3.3300 3.3300 4.1536 4.1536 4.8257 4.8257 5.7414 5.7414 7.4053 7.4053 8.5739 8.5739 8.8532 8.8532 9.6051 9.6051 k = 0.3179-0.7294-1.3394 ( 3303 PWs) bands (ev): -4.6905 -4.6905 -4.6220 -4.6220 -4.4748 -4.4748 -3.2329 -3.2329 -3.1922 -3.1922 1.1478 1.1478 1.4723 1.4723 1.9569 1.9569 2.1841 2.1841 3.0505 3.0505 3.3088 3.3088 4.2224 4.2224 4.8802 4.8802 5.7236 5.7236 7.3879 7.3879 8.5059 8.5059 8.7695 8.7695 9.6714 9.6714 k = 0.3247-0.7449-1.3679 ( 3307 PWs) bands (ev): -4.6638 -4.6638 -4.6262 -4.6262 -4.4749 -4.4749 -3.2442 -3.2442 -3.2024 -3.2024 1.1585 1.1585 1.5274 1.5274 1.9021 1.9021 2.1395 2.1395 3.0056 3.0056 3.2830 3.2830 4.3007 4.3007 4.9426 4.9426 5.7072 5.7072 7.3685 7.3685 8.4323 8.4323 8.6725 8.6725 9.7463 9.7463 k = 0.3315-0.7605-1.3964 ( 3303 PWs) bands (ev): -4.6475 -4.6475 -4.6320 -4.6320 -4.4757 -4.4757 -3.2468 -3.2468 -3.2095 -3.2095 1.1755 1.1755 1.5885 1.5885 1.8501 1.8501 2.0974 2.0974 2.9580 2.9580 3.2540 3.2540 4.3855 4.3855 5.0110 5.0110 5.6927 5.6927 7.3475 7.3475 8.3541 8.3541 8.5672 8.5672 9.8246 9.8246 k = 0.3382-0.7760-1.4249 ( 3305 PWs) bands (ev): -4.6509 -4.6509 -4.6295 -4.6295 -4.4776 -4.4776 -3.2409 -3.2409 -3.2136 -3.2136 1.1983 1.1983 1.6548 1.6548 1.8020 1.8020 2.0578 2.0578 2.9088 2.9088 3.2234 3.2234 4.4744 4.4744 5.0841 5.0841 5.6809 5.6809 7.3251 7.3251 8.2716 8.2716 8.4570 8.4570 9.9030 9.9030 k = 0.6618-0.6717-1.3630 ( 3305 PWs) bands (ev): -4.6509 -4.6509 -4.6295 -4.6295 -4.4776 -4.4776 -3.2409 -3.2409 -3.2136 -3.2136 1.1983 1.1983 1.6548 1.6548 1.8020 1.8020 2.0578 2.0578 2.9088 2.9088 3.2234 3.2234 4.4744 4.4744 5.0841 5.0841 5.6809 5.6809 7.3251 7.3251 8.2716 8.2716 8.4570 8.4570 9.9030 9.9030 k = 0.6550-0.6394-1.3630 ( 3299 PWs) bands (ev): -4.6648 -4.6648 -4.6259 -4.6259 -4.4816 -4.4816 -3.2295 -3.2295 -3.2126 -3.2126 1.2259 1.2259 1.7211 1.7211 1.7633 1.7633 2.0211 2.0211 2.8593 2.8593 3.1922 3.1922 4.5648 4.5648 5.1596 5.1596 5.6731 5.6731 7.3017 7.3017 8.1848 8.1848 8.3458 8.3458 9.9787 9.9787 k = 0.6483-0.6071-1.3630 ( 3291 PWs) bands (ev): -4.6820 -4.6820 -4.6266 -4.6266 -4.4882 -4.4882 -3.2237 -3.2237 -3.1968 -3.1968 1.2570 1.2570 1.7138 1.7138 1.8089 1.8089 1.9873 1.9873 2.8100 2.8100 3.1612 3.1612 4.6545 4.6545 5.2363 5.2363 5.6707 5.6707 7.2773 7.2773 8.0915 8.0915 8.2373 8.2373 10.0497 10.0497 k = 0.6415-0.5748-1.3630 ( 3303 PWs) bands (ev): -4.7014 -4.7014 -4.6310 -4.6310 -4.4979 -4.4979 -3.2226 -3.2226 -3.1681 -3.1681 1.2888 1.2888 1.6847 1.6847 1.8879 1.8879 1.9573 1.9573 2.7618 2.7618 3.1313 3.1313 4.7409 4.7409 5.3120 5.3120 5.6755 5.6755 7.2523 7.2523 7.9893 7.9893 8.1361 8.1361 10.1135 10.1135 k = 0.6348-0.5424-1.3630 ( 3303 PWs) bands (ev): -4.7224 -4.7224 -4.6382 -4.6382 -4.5105 -4.5105 -3.2218 -3.2218 -3.1327 -3.1327 1.3169 1.3169 1.6670 1.6670 1.9237 1.9237 1.9787 1.9787 2.7152 2.7152 3.1029 3.1029 4.8209 4.8209 5.3847 5.3847 5.6899 5.6899 7.2270 7.2270 7.8779 7.8779 8.0448 8.0448 10.1650 10.1650 k = 0.6281-0.5101-1.3630 ( 3299 PWs) bands (ev): -4.7445 -4.7445 -4.6474 -4.6474 -4.5257 -4.5257 -3.2209 -3.2209 -3.0923 -3.0923 1.3354 1.3354 1.6671 1.6671 1.9002 1.9002 2.0658 2.0658 2.6710 2.6710 3.0769 3.0769 4.8916 4.8916 5.4523 5.4523 5.7160 5.7160 7.2016 7.2016 7.7606 7.7606 7.9628 7.9628 10.1723 10.1723 k = 0.6213-0.4778-1.3630 ( 3300 PWs) bands (ev): -4.7672 -4.7672 -4.6580 -4.6580 -4.5430 -4.5430 -3.2199 -3.2199 -3.0484 -3.0484 1.3399 1.3399 1.6892 1.6892 1.8782 1.8782 2.1568 2.1568 2.6301 2.6301 3.0538 3.0538 4.9499 4.9499 5.5132 5.5132 5.7544 5.7544 7.1761 7.1761 7.6420 7.6420 7.8889 7.8889 10.0956 10.0956 k = 0.6146-0.4454-1.3630 ( 3306 PWs) bands (ev): -4.7903 -4.7903 -4.6697 -4.6697 -4.5618 -4.5618 -3.2191 -3.2191 -3.0021 -3.0021 1.3308 1.3308 1.7313 1.7313 1.8598 1.8598 2.2481 2.2481 2.5945 2.5945 3.0345 3.0345 4.9943 4.9943 5.5664 5.5664 5.8032 5.8032 7.1506 7.1506 7.5274 7.5274 7.8224 7.8224 9.9802 9.9802 k = 0.6078-0.4131-1.3630 ( 3312 PWs) bands (ev): -4.8133 -4.8133 -4.6822 -4.6822 -4.5815 -4.5815 -3.2184 -3.2184 -2.9544 -2.9544 1.3127 1.3127 1.7837 1.7837 1.8497 1.8497 2.3342 2.3342 2.5687 2.5687 3.0201 3.0201 5.0245 5.0245 5.6110 5.6110 5.8576 5.8576 7.1239 7.1239 7.4231 7.4231 7.7633 7.7633 9.8465 9.8465 k = 0.6011-0.3808-1.3630 ( 3302 PWs) bands (ev): -4.8360 -4.8360 -4.6951 -4.6951 -4.6016 -4.6016 -3.2180 -3.2180 -2.9063 -2.9063 1.2896 1.2896 1.8087 1.8087 1.8800 1.8800 2.4009 2.4009 2.5662 2.5662 3.0125 3.0125 5.0419 5.0419 5.6449 5.6449 5.9111 5.9111 7.0946 7.0946 7.3370 7.3370 7.7122 7.7122 9.7052 9.7052 k = 0.5944-0.3484-1.3630 ( 3300 PWs) bands (ev): -4.8582 -4.8582 -4.7082 -4.7082 -4.6216 -4.6216 -3.2180 -3.2180 -2.8585 -2.8585 1.2644 1.2644 1.8026 1.8026 1.9497 1.9497 2.4273 2.4273 2.6062 2.6062 3.0148 3.0148 5.0485 5.0485 5.6654 5.6654 5.9552 5.9552 7.0631 7.0631 7.2763 7.2763 7.6699 7.6699 9.5640 9.5640 k = 0.5876-0.3161-1.3630 ( 3298 PWs) bands (ev): -4.8795 -4.8795 -4.7214 -4.7214 -4.6411 -4.6411 -3.2182 -3.2182 -2.8117 -2.8117 1.2387 1.2387 1.7935 1.7935 2.0246 2.0246 2.4296 2.4296 2.6705 2.6705 3.0324 3.0324 5.0462 5.0462 5.6701 5.6701 5.9804 5.9804 7.0378 7.0378 7.2415 7.2415 7.6373 7.6373 9.4278 9.4278 k = 0.5809-0.2838-1.3630 ( 3292 PWs) bands (ev): -4.8999 -4.8999 -4.7346 -4.7346 -4.6597 -4.6597 -3.2187 -3.2187 -2.7665 -2.7665 1.2135 1.2135 1.7854 1.7854 2.0927 2.0927 2.4365 2.4365 2.7302 2.7302 3.0720 3.0720 5.0363 5.0363 5.6576 5.6576 5.9781 5.9781 7.0320 7.0320 7.2260 7.2260 7.6152 7.6152 9.3005 9.3005 k = 0.5741-0.2514-1.3630 ( 3292 PWs) bands (ev): -4.9192 -4.9192 -4.7476 -4.7476 -4.6772 -4.6772 -3.2195 -3.2195 -2.7234 -2.7234 1.1895 1.1895 1.7787 1.7787 2.1423 2.1423 2.4649 2.4649 2.7740 2.7740 3.1375 3.1375 5.0196 5.0196 5.6278 5.6278 5.9457 5.9457 7.0522 7.0522 7.2240 7.2240 7.6039 7.6039 9.1852 9.1852 k = 0.5674-0.2191-1.3630 ( 3292 PWs) bands (ev): -4.9372 -4.9372 -4.7603 -4.7603 -4.6934 -4.6934 -3.2205 -3.2205 -2.6828 -2.6828 1.1669 1.1669 1.7733 1.7733 2.1668 2.1668 2.5214 2.5214 2.8041 2.8041 3.2248 3.2248 4.9959 4.9959 5.5813 5.5813 5.8882 5.8882 7.0901 7.0901 7.2373 7.2373 7.6029 7.6029 9.0849 9.0849 k = 0.5607-0.1868-1.3630 ( 3304 PWs) bands (ev): -4.9538 -4.9538 -4.7724 -4.7724 -4.7080 -4.7080 -3.2217 -3.2217 -2.6452 -2.6452 1.1461 1.1461 1.7693 1.7693 2.1716 2.1716 2.5975 2.5975 2.8297 2.8297 3.3264 3.3264 4.9646 4.9646 5.5196 5.5196 5.8152 5.8152 7.1233 7.1233 7.2776 7.2776 7.6112 7.6112 9.0021 9.0021 k = 0.5539-0.1544-1.3630 ( 3304 PWs) bands (ev): -4.9689 -4.9689 -4.7839 -4.7839 -4.7211 -4.7211 -3.2229 -3.2229 -2.6108 -2.6108 1.1272 1.1272 1.7664 1.7664 2.1658 2.1658 2.6756 2.6756 2.8634 2.8634 3.4362 3.4362 4.9245 4.9245 5.4448 5.4448 5.7368 5.7368 7.1372 7.1372 7.3474 7.3474 7.6292 7.6292 8.9387 8.9387 k = 0.5472-0.1221-1.3630 ( 3306 PWs) bands (ev): -4.9824 -4.9824 -4.7946 -4.7946 -4.7325 -4.7325 -3.2242 -3.2242 -2.5798 -2.5798 1.1103 1.1103 1.7644 1.7644 2.1556 2.1556 2.7343 2.7343 2.9225 2.9225 3.5504 3.5504 4.8739 4.8739 5.3596 5.3596 5.6608 5.6608 7.1386 7.1386 7.4248 7.4248 7.6625 7.6625 8.8955 8.8955 k = 0.5404-0.0898-1.3630 ( 3306 PWs) bands (ev): -4.9943 -4.9943 -4.8042 -4.8042 -4.7424 -4.7424 -3.2255 -3.2255 -2.5526 -2.5526 1.0956 1.0956 1.7631 1.7631 2.1440 2.1440 2.7663 2.7663 3.0107 3.0107 3.6661 3.6661 4.8118 4.8118 5.2680 5.2680 5.5923 5.5923 7.1348 7.1348 7.4831 7.4831 7.7241 7.7241 8.8712 8.8712 k = 0.5337-0.0574-1.3630 ( 3308 PWs) bands (ev): -5.0044 -5.0044 -4.8127 -4.8127 -4.7507 -4.7507 -3.2267 -3.2267 -2.5293 -2.5293 1.0830 1.0830 1.7623 1.7623 2.1328 2.1328 2.7829 2.7829 3.1140 3.1140 3.7811 3.7811 4.7384 4.7384 5.1740 5.1740 5.5342 5.5342 7.1290 7.1290 7.5115 7.5115 7.8172 7.8172 8.8617 8.8617 k = 0.5270-0.0251-1.3630 ( 3304 PWs) bands (ev): -5.0127 -5.0127 -4.8198 -4.8198 -4.7574 -4.7574 -3.2277 -3.2277 -2.5101 -2.5101 1.0727 1.0727 1.7620 1.7620 2.1228 2.1228 2.7926 2.7926 3.2199 3.2199 3.8929 3.8929 4.6562 4.6562 5.0813 5.0813 5.4877 5.4877 7.1229 7.1229 7.5200 7.5200 7.9279 7.9279 8.8594 8.8594 k = 0.5202 0.0072-1.3630 ( 3302 PWs) bands (ev): -5.0193 -5.0193 -4.8255 -4.8255 -4.7626 -4.7626 -3.2285 -3.2285 -2.4950 -2.4950 1.0646 1.0646 1.7619 1.7619 2.1147 2.1147 2.7989 2.7989 3.3197 3.3197 3.9982 3.9982 4.5707 4.5707 4.9941 4.9941 5.4528 5.4528 7.1173 7.1173 7.5192 7.5192 8.0416 8.0416 8.8532 8.8532 k = 0.5135 0.0396-1.3630 ( 3300 PWs) bands (ev): -5.0239 -5.0239 -4.8296 -4.8296 -4.7663 -4.7663 -3.2292 -3.2292 -2.4841 -2.4841 1.0588 1.0588 1.7619 1.7619 2.1086 2.1086 2.8029 2.8029 3.4046 3.4046 4.0922 4.0922 4.4897 4.4897 4.9188 4.9188 5.4288 5.4288 7.1130 7.1130 7.5152 7.5152 8.1460 8.1460 8.8336 8.8336 k = 0.5067 0.0719-1.3630 ( 3302 PWs) bands (ev): -5.0268 -5.0268 -4.8321 -4.8321 -4.7685 -4.7685 -3.2295 -3.2295 -2.4776 -2.4776 1.0553 1.0553 1.7619 1.7619 2.1050 2.1050 2.8052 2.8052 3.4634 3.4634 4.1652 4.1652 4.4246 4.4246 4.8650 4.8650 5.4148 5.4148 7.1103 7.1103 7.5117 7.5117 8.2248 8.2248 8.8052 8.8052 k = 0.5000 0.1042-1.3630 ( 3296 PWs) bands (ev): -5.0277 -5.0277 -4.8329 -4.8329 -4.7692 -4.7692 -3.2297 -3.2297 -2.4754 -2.4754 1.0542 1.0542 1.7619 1.7619 2.1037 2.1037 2.8060 2.8060 3.4847 3.4847 4.1964 4.1964 4.3964 4.3964 4.8450 4.8450 5.4103 5.4103 7.1093 7.1093 7.5103 7.5103 8.2556 8.2556 8.7906 8.7906 k = 0.5000 0.1042-1.3630 ( 3296 PWs) bands (ev): -5.0277 -5.0277 -4.8329 -4.8329 -4.7692 -4.7692 -3.2297 -3.2297 -2.4754 -2.4754 1.0542 1.0542 1.7619 1.7619 2.1037 2.1037 2.8060 2.8060 3.4847 3.4847 4.1964 4.1964 4.3964 4.3964 4.8450 4.8450 5.4103 5.4103 7.1093 7.1093 7.5103 7.5103 8.2556 8.2556 8.7906 8.7906 k = 0.5270 0.1099-1.3526 ( 3300 PWs) bands (ev): -5.0277 -5.0277 -4.8331 -4.8331 -4.7697 -4.7697 -3.2279 -3.2279 -2.4769 -2.4769 1.0513 1.0513 1.7661 1.7661 2.1069 2.1069 2.8072 2.8072 3.4805 3.4805 4.1813 4.1813 4.4036 4.4036 4.8561 4.8561 5.4043 5.4043 7.1192 7.1192 7.5064 7.5064 8.2446 8.2446 8.7965 8.7965 k = 0.5539 0.1155-1.3423 ( 3301 PWs) bands (ev): -5.0278 -5.0278 -4.8340 -4.8340 -4.7707 -4.7707 -3.2225 -3.2225 -2.4811 -2.4811 1.0430 1.0430 1.7786 1.7786 2.1165 2.1165 2.8107 2.8107 3.4679 3.4679 4.1419 4.1419 4.4206 4.4206 4.8874 4.8874 5.3875 5.3875 7.1480 7.1480 7.4948 7.4948 8.2138 8.2138 8.8113 8.8113 k = 0.5809 0.1211-1.3320 ( 3298 PWs) bands (ev): -5.0279 -5.0279 -4.8363 -4.8363 -4.7716 -4.7716 -3.2138 -3.2138 -2.4880 -2.4880 1.0299 1.0299 1.7985 1.7985 2.1322 2.1322 2.8166 2.8166 3.4476 3.4476 4.0880 4.0880 4.4409 4.4409 4.9336 4.9336 5.3627 5.3627 7.1936 7.1936 7.4761 7.4761 8.1684 8.1684 8.8281 8.8281 k = 0.6078 0.1267-1.3217 ( 3294 PWs) bands (ev): -5.0279 -5.0279 -4.8408 -4.8408 -4.7713 -4.7713 -3.2019 -3.2019 -2.4973 -2.4973 1.0130 1.0130 1.8250 1.8250 2.1540 2.1540 2.8248 2.8248 3.4205 3.4205 4.0261 4.0261 4.4608 4.4608 4.9880 4.9880 5.3351 5.3351 7.2519 7.2519 7.4523 7.4523 8.1131 8.1131 8.8408 8.8408 k = 0.6348 0.1323-1.3114 ( 3301 PWs) bands (ev): -5.0279 -5.0279 -4.8483 -4.8483 -4.7691 -4.7691 -3.1873 -3.1873 -2.5088 -2.5088 0.9932 0.9932 1.8572 1.8572 2.1815 2.1815 2.8354 2.8354 3.3876 3.3876 3.9601 3.9601 4.4776 4.4776 5.0416 5.0416 5.3135 5.3135 7.3106 7.3106 7.4336 7.4336 8.0517 8.0517 8.8473 8.8473 k = 0.6618 0.1380-1.3010 ( 3303 PWs) bands (ev): -5.0277 -5.0277 -4.8590 -4.8590 -4.7646 -4.7646 -3.1705 -3.1705 -2.5221 -2.5221 0.9717 0.9717 1.8940 1.8940 2.2141 2.2141 2.8483 2.8483 3.3498 3.3498 3.8926 3.8926 4.4885 4.4885 5.0819 5.0819 5.3121 5.3121 7.3255 7.3255 7.4624 7.4624 7.9867 7.9867 8.8492 8.8492 k = 0.6618 0.1380-1.3010 ( 3303 PWs) bands (ev): -5.0277 -5.0277 -4.8590 -4.8590 -4.7646 -4.7646 -3.1705 -3.1705 -2.5221 -2.5221 0.9717 0.9717 1.8940 1.8940 2.2141 2.2141 2.8483 2.8483 3.3498 3.3498 3.8926 3.8926 4.4885 4.4885 5.0819 5.0819 5.3121 5.3121 7.3255 7.3255 7.4624 7.4624 7.9867 7.9867 8.8492 8.8492 k = 0.6579 0.1372-1.2686 ( 3301 PWs) bands (ev): -5.0499 -5.0499 -4.8938 -4.8938 -4.7368 -4.7368 -3.1379 -3.1379 -2.5275 -2.5275 1.0045 1.0045 1.8399 1.8399 2.2455 2.2455 2.8572 2.8572 3.3437 3.3437 3.8799 3.8799 4.5150 4.5150 5.1077 5.1077 5.3516 5.3516 7.3039 7.3039 7.4142 7.4142 7.9743 7.9743 8.8533 8.8533 k = 0.6541 0.1364-1.2361 ( 3305 PWs) bands (ev): -5.0826 -5.0826 -4.9374 -4.9374 -4.7026 -4.7026 -3.0976 -3.0976 -2.5278 -2.5278 1.0399 1.0399 1.7926 1.7926 2.2817 2.2817 2.8694 2.8694 3.3390 3.3390 3.8677 3.8677 4.5409 4.5409 5.1316 5.1316 5.3941 5.3941 7.2737 7.2737 7.3851 7.3851 7.9622 7.9622 8.8582 8.8582 k = 0.6502 0.1355-1.2037 ( 3304 PWs) bands (ev): -5.1226 -5.1226 -4.9862 -4.9862 -4.6677 -4.6677 -3.0513 -3.0513 -2.5224 -2.5224 1.0769 1.0769 1.7539 1.7539 2.3221 2.3221 2.8849 2.8849 3.3357 3.3357 3.8567 3.8567 4.5659 4.5659 5.1537 5.1537 5.4379 5.4379 7.2413 7.2413 7.3697 7.3697 7.9503 7.9503 8.8637 8.8637 k = 0.6464 0.1347-1.1712 ( 3300 PWs) bands (ev): -5.1678 -5.1678 -5.0385 -5.0385 -4.6346 -4.6346 -3.0006 -3.0006 -2.5107 -2.5107 1.1139 1.1139 1.7255 1.7255 2.3661 2.3661 2.9039 2.9039 3.3336 3.3336 3.8470 3.8470 4.5902 4.5902 5.1738 5.1738 5.4812 5.4812 7.2148 7.2148 7.3614 7.3614 7.9386 7.9386 8.8697 8.8697 k = 0.6425 0.1339-1.1388 ( 3300 PWs) bands (ev): -5.2170 -5.2170 -5.0932 -5.0932 -4.6045 -4.6045 -2.9474 -2.9474 -2.4921 -2.4921 1.1492 1.1492 1.7097 1.7097 2.4133 2.4133 2.9264 2.9264 3.3328 3.3328 3.8392 3.8392 4.6137 4.6137 5.1919 5.1919 5.5225 5.5225 7.1987 7.1987 7.3566 7.3566 7.9269 7.9269 8.8760 8.8760 k = 0.6387 0.1331-1.1063 ( 3297 PWs) bands (ev): -5.2695 -5.2695 -5.1495 -5.1495 -4.5783 -4.5783 -2.8935 -2.8935 -2.4657 -2.4657 1.1811 1.1811 1.7082 1.7082 2.4633 2.4633 2.9526 2.9526 3.3331 3.3331 3.8334 3.8334 4.6364 4.6364 5.2077 5.2077 5.5608 5.5608 7.1952 7.1952 7.3540 7.3540 7.9153 7.9153 8.8824 8.8824 k = 0.6348 0.1323-1.0739 ( 3299 PWs) bands (ev): -5.3245 -5.3245 -5.2066 -5.2066 -4.5561 -4.5561 -2.8409 -2.8409 -2.4308 -2.4308 1.2083 1.2083 1.7226 1.7226 2.5155 2.5155 2.9826 2.9826 3.3345 3.3345 3.8297 3.8297 4.6585 4.6585 5.2209 5.2209 5.5958 5.5958 7.2048 7.2048 7.3534 7.3534 7.9037 7.9037 8.8885 8.8885 k = 0.6310 0.1315-1.0414 ( 3298 PWs) bands (ev): -5.3814 -5.3814 -5.2642 -5.2642 -4.5383 -4.5383 -2.7910 -2.7910 -2.3869 -2.3869 1.2310 1.2310 1.7529 1.7529 2.5696 2.5696 3.0165 3.0165 3.3371 3.3371 3.8285 3.8285 4.6797 4.6797 5.2309 5.2309 5.6277 5.6277 7.2258 7.2258 7.3558 7.3558 7.8920 7.8920 8.8941 8.8941 k = 0.6271 0.1307-1.0090 ( 3296 PWs) bands (ev): -5.4397 -5.4397 -5.3217 -5.3217 -4.5248 -4.5248 -2.7450 -2.7450 -2.3340 -2.3340 1.2505 1.2505 1.7979 1.7979 2.6250 2.6250 3.0543 3.0543 3.3410 3.3410 3.8297 3.8297 4.7000 4.7000 5.2375 5.2375 5.6574 5.6574 7.2534 7.2534 7.3651 7.3651 7.8802 7.8802 8.8986 8.8986 k = 0.6233 0.1299-0.9765 ( 3294 PWs) bands (ev): -5.4989 -5.4989 -5.3790 -5.3790 -4.5154 -4.5154 -2.7032 -2.7032 -2.2725 -2.2725 1.2690 1.2690 1.8554 1.8554 2.6813 2.6813 3.0958 3.0958 3.3464 3.3464 3.8335 3.8335 4.7191 4.7191 5.2407 5.2407 5.6863 5.6863 7.2767 7.2767 7.3904 7.3904 7.8685 7.8685 8.9018 8.9018 k = 0.6194 0.1291-0.9441 ( 3292 PWs) bands (ev): -5.5585 -5.5585 -5.4358 -5.4358 -4.5100 -4.5100 -2.6658 -2.6658 -2.2036 -2.2036 1.2889 1.2889 1.9231 1.9231 2.7380 2.7380 3.1406 3.1406 3.3541 3.3541 3.8398 3.8398 4.7369 4.7369 5.2409 5.2409 5.7154 5.7154 7.2871 7.2871 7.4379 7.4379 7.8572 7.8572 8.9033 8.9033 k = 0.6155 0.1283-0.9116 ( 3292 PWs) bands (ev): -5.6182 -5.6182 -5.4919 -5.4919 -4.5083 -4.5083 -2.6322 -2.6322 -2.1286 -2.1286 1.3121 1.3121 1.9990 1.9990 2.7947 2.7947 3.1873 3.1873 3.3655 3.3655 3.8488 3.8488 4.7531 4.7531 5.2388 5.2388 5.7459 5.7459 7.2872 7.2872 7.5020 7.5020 7.8472 7.8472 8.9025 8.9025 k = 0.6117 0.1275-0.8792 ( 3290 PWs) bands (ev): -5.6776 -5.6776 -5.5473 -5.5473 -4.5100 -4.5100 -2.6021 -2.6021 -2.0489 -2.0489 1.3402 1.3402 2.0815 2.0815 2.8511 2.8511 3.2331 3.2331 3.3833 3.3833 3.8604 3.8604 4.7673 4.7673 5.2356 5.2356 5.7785 5.7785 7.2814 7.2814 7.5734 7.5734 7.8410 7.8410 8.8993 8.8993 k = 0.6078 0.1267-0.8467 ( 3291 PWs) bands (ev): -5.7363 -5.7363 -5.6018 -5.6018 -4.5148 -4.5148 -2.5751 -2.5751 -1.9655 -1.9655 1.3743 1.3743 2.1691 2.1691 2.9067 2.9067 3.2733 3.2733 3.4122 3.4122 3.8745 3.8745 4.7793 4.7793 5.2327 5.2327 5.8134 5.8134 7.2715 7.2715 7.6407 7.6407 7.8459 7.8459 8.8931 8.8931 k = 0.6040 0.1259-0.8143 ( 3297 PWs) bands (ev): -5.7942 -5.7942 -5.6553 -5.6553 -4.5222 -4.5222 -2.5511 -2.5511 -1.8795 -1.8795 1.4153 1.4153 2.2610 2.2610 2.9611 2.9611 3.3041 3.3041 3.4561 3.4561 3.8911 3.8911 4.7892 4.7892 5.2313 5.2313 5.8507 5.8507 7.2585 7.2585 7.6853 7.6853 7.8776 7.8776 8.8837 8.8837 k = 0.6001 0.1251-0.7818 ( 3294 PWs) bands (ev): -5.8509 -5.8509 -5.7076 -5.7076 -4.5320 -4.5320 -2.5299 -2.5299 -1.7917 -1.7917 1.4637 1.4637 2.3562 2.3562 3.0140 3.0140 3.3271 3.3271 3.5130 3.5130 3.9102 3.9102 4.7974 4.7974 5.2327 5.2327 5.8904 5.8904 7.2423 7.2423 7.6971 7.6971 7.9436 7.9436 8.8708 8.8708 k = 0.5963 0.1243-0.7494 ( 3300 PWs) bands (ev): -5.9064 -5.9064 -5.7587 -5.7587 -4.5437 -4.5437 -2.5114 -2.5114 -1.7028 -1.7028 1.5197 1.5197 2.4541 2.4541 3.0645 3.0645 3.3473 3.3473 3.5782 3.5782 3.9316 3.9316 4.8047 4.8047 5.2373 5.2373 5.9322 5.9322 7.2233 7.2233 7.6885 7.6885 8.0295 8.0295 8.8542 8.8542 k = 0.5924 0.1235-0.7169 ( 3296 PWs) bands (ev): -5.9605 -5.9605 -5.8084 -5.8084 -4.5571 -4.5571 -2.4956 -2.4956 -1.6134 -1.6134 1.5836 1.5836 2.5538 2.5538 3.1112 3.1112 3.3688 3.3688 3.6477 3.6477 3.9555 3.9555 4.8125 4.8125 5.2454 5.2454 5.9759 5.9759 7.2014 7.2014 7.6700 7.6700 8.1224 8.1224 8.8337 8.8337 k = 0.5886 0.1227-0.6845 ( 3296 PWs) bands (ev): -6.0129 -6.0129 -5.8568 -5.8568 -4.5719 -4.5719 -2.4823 -2.4823 -1.5241 -1.5241 1.6554 1.6554 2.6548 2.6548 3.1526 3.1526 3.3953 3.3953 3.7185 3.7185 3.9819 3.9819 4.8226 4.8226 5.2567 5.2567 6.0212 6.0212 7.1765 7.1765 7.6458 7.6458 8.2155 8.2155 8.8091 8.8091 k = 0.5847 0.1219-0.6520 ( 3298 PWs) bands (ev): -6.0637 -6.0637 -5.9036 -5.9036 -4.5877 -4.5877 -2.4715 -2.4715 -1.4353 -1.4353 1.7349 1.7349 2.7562 2.7562 3.1868 3.1868 3.4294 3.4294 3.7877 3.7877 4.0113 4.0113 4.8372 4.8372 5.2707 5.2707 6.0677 6.0677 7.1488 7.1488 7.6176 7.6176 8.3041 8.3041 8.7806 8.7806 k = 0.5809 0.1211-0.6196 ( 3288 PWs) bands (ev): -6.1126 -6.1126 -5.9488 -5.9488 -4.6043 -4.6043 -2.4630 -2.4630 -1.3474 -1.3474 1.8220 1.8220 2.8574 2.8574 3.2135 3.2135 3.4726 3.4726 3.8527 3.8527 4.0442 4.0442 4.8586 4.8586 5.2867 5.2867 6.1150 6.1150 7.1182 7.1182 7.5861 7.5861 8.3836 8.3836 8.7485 8.7485 k = 0.5770 0.1203-0.5871 ( 3289 PWs) bands (ev): -6.1597 -6.1597 -5.9923 -5.9923 -4.6215 -4.6215 -2.4567 -2.4567 -1.2609 -1.2609 1.9165 1.9165 2.9569 2.9569 3.2340 3.2340 3.5244 3.5244 3.9108 3.9108 4.0814 4.0814 4.8890 4.8890 5.3041 5.3041 6.1627 6.1627 7.0850 7.0850 7.5518 7.5518 8.4476 8.4476 8.7135 8.7135 k = 0.5732 0.1195-0.5547 ( 3289 PWs) bands (ev): -6.2048 -6.2048 -6.0341 -6.0341 -4.6389 -4.6389 -2.4525 -2.4525 -1.1760 -1.1760 2.0181 2.0181 3.0524 3.0524 3.2520 3.2520 3.5838 3.5838 3.9604 3.9604 4.1226 4.1226 4.9304 4.9304 5.3221 5.3221 6.2103 6.2103 7.0491 7.0491 7.5154 7.5154 8.4869 8.4869 8.6766 8.6766 k = 0.5693 0.1187-0.5222 ( 3294 PWs) bands (ev): -6.2479 -6.2479 -6.0741 -6.0741 -4.6565 -4.6565 -2.4500 -2.4500 -1.0932 -1.0932 2.1263 2.1263 3.1367 3.1367 3.2752 3.2752 3.6491 3.6491 4.0017 4.0017 4.1667 4.1667 4.9839 4.9839 5.3401 5.3401 6.2571 6.2571 7.0107 7.0107 7.4775 7.4775 8.4910 8.4910 8.6374 8.6374 k = 0.5655 0.1179-0.4897 ( 3298 PWs) bands (ev): -6.2889 -6.2889 -6.1123 -6.1123 -4.6740 -4.6740 -2.4492 -2.4492 -1.0128 -1.0128 2.2408 2.2408 3.1928 3.1928 3.3218 3.3218 3.7191 3.7191 4.0368 4.0368 4.2114 4.2114 5.0495 5.0495 5.3578 5.3578 6.3024 6.3024 6.9698 6.9698 7.4390 7.4390 8.4543 8.4543 8.5899 8.5899 k = 0.5616 0.1171-0.4573 ( 3290 PWs) bands (ev): -6.3278 -6.3278 -6.1485 -6.1485 -4.6912 -4.6912 -2.4498 -2.4498 -0.9351 -0.9351 2.3612 2.3612 3.2156 3.2156 3.3971 3.3971 3.7925 3.7925 4.0684 4.0684 4.2552 4.2552 5.1257 5.1257 5.3750 5.3750 6.3451 6.3451 6.9269 6.9269 7.4010 7.4010 8.3781 8.3781 8.5313 8.5313 k = 0.5578 0.1163-0.4248 ( 3290 PWs) bands (ev): -6.3645 -6.3645 -6.1827 -6.1827 -4.7081 -4.7081 -2.4515 -2.4515 -0.8605 -0.8605 2.4868 2.4868 3.2230 3.2230 3.4835 3.4835 3.8672 3.8672 4.0994 4.0994 4.2972 4.2972 5.2090 5.2090 5.3934 5.3934 6.3838 6.3838 6.8824 6.8824 7.3650 7.3650 8.2662 8.2662 8.4686 8.4686 k = 0.5539 0.1155-0.3924 ( 3289 PWs) bands (ev): -6.3989 -6.3989 -6.2149 -6.2149 -4.7244 -4.7244 -2.4542 -2.4542 -0.7892 -0.7892 2.6170 2.6170 3.2245 3.2245 3.5721 3.5721 3.9398 3.9398 4.1341 4.1341 4.3374 4.3374 5.2896 5.2896 5.4199 5.4199 6.4163 6.4163 6.8375 6.8375 7.3322 7.3322 8.1295 8.1295 8.4064 8.4064 k = 0.5501 0.1147-0.3599 ( 3303 PWs) bands (ev): -6.4312 -6.4312 -6.2451 -6.2451 -4.7401 -4.7401 -2.4576 -2.4576 -0.7214 -0.7214 2.7510 2.7510 3.2236 3.2236 3.6600 3.6600 4.0041 4.0041 4.1786 4.1786 4.3761 4.3761 5.3434 5.3434 5.4757 5.4757 6.4391 6.4391 6.7949 6.7949 7.3042 7.3042 7.9794 7.9794 8.3445 8.3445 k = 0.5462 0.1139-0.3275 ( 3313 PWs) bands (ev): -6.4611 -6.4611 -6.2731 -6.2731 -4.7550 -4.7550 -2.4616 -2.4616 -0.6576 -0.6576 2.8871 2.8871 3.2226 3.2226 3.7464 3.7464 4.0540 4.0540 4.2389 4.2389 4.4136 4.4136 5.3629 5.3629 5.5652 5.5652 6.4468 6.4468 6.7595 6.7595 7.2817 7.2817 7.8242 7.8242 8.2827 8.2827 k = 0.5424 0.1131-0.2950 ( 3313 PWs) bands (ev): -6.4888 -6.4888 -6.2991 -6.2991 -4.7690 -4.7690 -2.4659 -2.4659 -0.5979 -0.5979 3.0205 3.0205 3.2262 3.2262 3.8312 3.8312 4.0897 4.0897 4.3137 4.3137 4.4505 4.4505 5.3660 5.3660 5.6667 5.6667 6.4338 6.4338 6.7373 6.7373 7.2646 7.2646 7.6703 7.6703 8.2210 8.2210 k = 0.5385 0.1123-0.2626 ( 3313 PWs) bands (ev): -6.5141 -6.5141 -6.3228 -6.3228 -4.7821 -4.7821 -2.4704 -2.4704 -0.5425 -0.5425 3.1281 3.1281 3.2573 3.2573 3.9143 3.9143 4.1163 4.1163 4.3957 4.3957 4.4884 4.4884 5.3609 5.3609 5.7672 5.7672 6.3994 6.3994 6.7307 6.7307 7.2495 7.2495 7.5258 7.5258 8.1594 8.1594 k = 0.5347 0.1115-0.2301 ( 3320 PWs) bands (ev): -6.5370 -6.5370 -6.3444 -6.3444 -4.7941 -4.7941 -2.4750 -2.4750 -0.4917 -0.4917 3.1647 3.1647 3.3607 3.3607 3.9958 3.9958 4.1381 4.1381 4.4717 4.4717 4.5350 4.5350 5.3504 5.3504 5.8560 5.8560 6.3520 6.3520 6.7360 6.7360 7.2234 7.2234 7.4085 7.4085 8.0983 8.0983 k = 0.5308 0.1107-0.1977 ( 3316 PWs) bands (ev): -6.5576 -6.5576 -6.3638 -6.3638 -4.8051 -4.8051 -2.4794 -2.4794 -0.4457 -0.4457 3.1681 3.1681 3.4974 3.4974 4.0750 4.0750 4.1581 4.1581 4.5226 4.5226 4.6053 4.6053 5.3365 5.3365 5.9172 5.9172 6.3068 6.3068 6.7468 6.7468 7.1603 7.1603 7.3507 7.3507 8.0375 8.0375 k = 0.5270 0.1099-0.1652 ( 3312 PWs) bands (ev): -6.5758 -6.5758 -6.3809 -6.3809 -4.8149 -4.8149 -2.4836 -2.4836 -0.4047 -0.4047 3.1649 3.1649 3.6395 3.6395 4.1444 4.1444 4.1851 4.1851 4.5558 4.5558 4.6883 4.6883 5.3215 5.3215 5.9286 5.9286 6.2826 6.2826 6.7546 6.7546 7.0818 7.0818 7.3429 7.3429 7.9769 7.9769 k = 0.5231 0.1091-0.1328 ( 3313 PWs) bands (ev): -6.5916 -6.5916 -6.3958 -6.3958 -4.8235 -4.8235 -2.4875 -2.4875 -0.3688 -0.3688 3.1600 3.1600 3.7798 3.7798 4.1759 4.1759 4.2483 4.2483 4.5821 4.5821 4.7688 4.7688 5.3089 5.3089 5.8835 5.8835 6.2787 6.2787 6.7476 6.7476 7.0381 7.0381 7.3543 7.3543 7.9162 7.9162 k = 0.5193 0.1082-0.1003 ( 3318 PWs) bands (ev): -6.6050 -6.6050 -6.4084 -6.4084 -4.8308 -4.8308 -2.4909 -2.4909 -0.3382 -0.3382 3.1550 3.1550 3.9134 3.9134 4.1907 4.1907 4.3275 4.3275 4.6037 4.6037 4.8385 4.8385 5.3039 5.3039 5.8014 5.8014 6.2680 6.2680 6.7251 6.7251 7.0500 7.0500 7.3731 7.3731 7.8544 7.8544 k = 0.5154 0.1074-0.0679 ( 3324 PWs) bands (ev): -6.6160 -6.6160 -6.4188 -6.4188 -4.8369 -4.8369 -2.4939 -2.4939 -0.3130 -0.3130 3.1503 3.1503 4.0346 4.0346 4.2016 4.2016 4.4111 4.4111 4.6208 4.6208 4.8902 4.8902 5.3121 5.3121 5.7018 5.7018 6.2328 6.2328 6.7049 6.7049 7.1043 7.1043 7.3947 7.3947 7.7906 7.7906 k = 0.5116 0.1066-0.0354 ( 3324 PWs) bands (ev): -6.6245 -6.6245 -6.4268 -6.4268 -4.8416 -4.8416 -2.4962 -2.4962 -0.2933 -0.2933 3.1464 3.1464 4.1368 4.1368 4.2100 4.2100 4.4977 4.4977 4.6334 4.6334 4.9194 4.9194 5.3364 5.3364 5.5978 5.5978 6.1779 6.1779 6.6953 6.6953 7.1820 7.1820 7.4164 7.4164 7.7235 7.7235 k = 0.5077 0.1058-0.0030 ( 3320 PWs) bands (ev): -6.6306 -6.6306 -6.4326 -6.4326 -4.8450 -4.8450 -2.4979 -2.4979 -0.2792 -0.2792 3.1435 3.1435 4.2116 4.2116 4.2182 4.2182 4.5824 4.5824 4.6415 4.6415 4.9286 4.9286 5.3707 5.3707 5.5018 5.5018 6.1194 6.1194 6.6928 6.6928 7.2690 7.2690 7.4362 7.4362 7.6523 7.6523 k = 0.5039 0.1050 0.0295 ( 3330 PWs) bands (ev): -6.6342 -6.6342 -6.4360 -6.4360 -4.8471 -4.8471 -2.4989 -2.4989 -0.2707 -0.2707 3.1417 3.1417 4.2191 4.2191 4.2619 4.2619 4.6452 4.6452 4.6516 4.6516 4.9257 4.9257 5.4012 5.4012 5.4302 5.4302 6.0745 6.0745 6.6928 6.6928 7.3502 7.3502 7.4555 7.4555 7.5783 7.5783 k = 0.5000 0.1042 0.0619 ( 3328 PWs) bands (ev): -6.6355 -6.6355 -6.4372 -6.4372 -4.8478 -4.8478 -2.4993 -2.4993 -0.2678 -0.2678 3.1411 3.1411 4.2204 4.2204 4.2780 4.2780 4.6469 4.6469 4.6794 4.6794 4.9223 4.9223 5.4026 5.4026 5.4139 5.4139 6.0574 6.0574 6.6931 6.6931 7.3893 7.3893 7.4798 7.4798 7.5248 7.5248 k = 0.5000-1.1471-0.6815 ( 3314 PWs) bands (ev): -5.0026 -5.0026 -4.8729 -4.8729 -4.7713 -4.7713 -3.0828 -3.0828 -2.6297 -2.6297 0.7186 0.7186 2.5333 2.5333 2.6162 2.6162 2.9200 2.9200 3.0330 3.0330 3.3691 3.3691 3.8740 3.8740 5.1693 5.1693 5.9612 5.9612 6.7611 6.7611 7.4343 7.4343 8.9483 8.9483 8.9722 8.9722 k = 0.5294-1.1376-0.6758 ( 3305 PWs) bands (ev): -5.0027 -5.0027 -4.8729 -4.8729 -4.7712 -4.7712 -3.0840 -3.0840 -2.6284 -2.6284 0.7211 0.7211 2.5200 2.5200 2.6118 2.6118 2.9257 2.9257 3.0296 3.0296 3.3758 3.3758 3.8883 3.8883 5.1660 5.1660 5.9487 5.9487 6.7723 6.7723 7.4409 7.4409 8.9048 8.9048 8.9735 8.9735 k = 0.5588-1.1282-0.6702 ( 3298 PWs) bands (ev): -5.0031 -5.0031 -4.8729 -4.8729 -4.7710 -4.7710 -3.0874 -3.0874 -2.6244 -2.6244 0.7284 0.7284 2.4861 2.4861 2.5939 2.5939 2.9428 2.9428 3.0205 3.0205 3.3953 3.3953 3.9291 3.9291 5.1567 5.1567 5.9130 5.9130 6.8037 6.8037 7.4604 7.4604 8.8047 8.8047 8.9625 8.9625 k = 0.5882-1.1187-0.6646 ( 3294 PWs) bands (ev): -5.0037 -5.0037 -4.8727 -4.8727 -4.7707 -4.7707 -3.0929 -3.0929 -2.6179 -2.6179 0.7405 0.7405 2.4398 2.4398 2.5594 2.5594 2.9672 2.9672 3.0108 3.0108 3.4261 3.4261 3.9910 3.9910 5.1421 5.1421 5.8592 5.8592 6.8507 6.8507 7.4919 7.4919 8.6709 8.6709 8.9435 8.9435 k = 0.6176-1.1092-0.6590 ( 3306 PWs) bands (ev): -5.0047 -5.0047 -4.8724 -4.8724 -4.7703 -4.7703 -3.1001 -3.1001 -2.6093 -2.6093 0.7573 0.7573 2.3850 2.3850 2.5130 2.5130 2.9720 2.9720 3.0263 3.0263 3.4664 3.4664 4.0676 4.0676 5.1238 5.1238 5.7925 5.7925 6.9080 6.9080 7.5343 7.5343 8.5194 8.5194 8.9216 8.9216 k = 0.6471-1.0997-0.6533 ( 3307 PWs) bands (ev): -5.0061 -5.0061 -4.8718 -4.8718 -4.7698 -4.7698 -3.1087 -3.1087 -2.5990 -2.5990 0.7785 0.7785 2.3229 2.3229 2.4615 2.4615 2.9553 2.9553 3.0673 3.0673 3.5142 3.5142 4.1526 4.1526 5.1040 5.1040 5.7173 5.7173 6.9716 6.9716 7.5857 7.5857 8.3593 8.3593 8.9000 8.9000 k = 0.6765-1.0903-0.6477 ( 3309 PWs) bands (ev): -5.0081 -5.0081 -4.8709 -4.8709 -4.7692 -4.7692 -3.1184 -3.1184 -2.5873 -2.5873 0.8039 0.8039 2.2544 2.2544 2.4104 2.4104 2.9351 2.9351 3.1145 3.1145 3.5681 3.5681 4.2397 4.2397 5.0856 5.0856 5.6373 5.6373 7.0382 7.0382 7.6443 7.6443 8.1961 8.1961 8.8810 8.8810 k = 0.7059-1.0808-0.6421 ( 3308 PWs) bands (ev): -5.0106 -5.0106 -4.8695 -4.8695 -4.7684 -4.7684 -3.1288 -3.1288 -2.5747 -2.5747 0.8330 0.8330 2.1814 2.1814 2.3625 2.3625 2.9149 2.9149 3.1635 3.1635 3.6268 3.6268 4.3224 4.3224 5.0724 5.0724 5.5552 5.5552 7.1054 7.1054 7.7082 7.7082 8.0336 8.0336 8.8660 8.8660 k = 0.7353-1.0713-0.6364 ( 3306 PWs) bands (ev): -5.0139 -5.0139 -4.8677 -4.8677 -4.7676 -4.7676 -3.1395 -3.1395 -2.5615 -2.5615 0.8653 0.8653 2.1061 2.1061 2.3189 2.3189 2.8957 2.8957 3.2127 3.2127 3.6895 3.6895 4.3937 4.3937 5.0685 5.0685 5.4741 5.4741 7.1712 7.1712 7.7739 7.7739 7.8764 7.8764 8.8557 8.8557 k = 0.7647-1.0618-0.6308 ( 3309 PWs) bands (ev): -5.0178 -5.0178 -4.8652 -4.8652 -4.7668 -4.7668 -3.1502 -3.1502 -2.5481 -2.5481 0.9000 0.9000 2.0315 2.0315 2.2796 2.2796 2.8780 2.8780 3.2607 3.2607 3.7553 3.7553 4.4468 4.4468 5.0756 5.0756 5.3984 5.3984 7.2334 7.2334 7.7183 7.7183 7.8491 7.8491 8.8502 8.8502 k = 0.7941-1.0524-0.6252 ( 3308 PWs) bands (ev): -5.0224 -5.0224 -4.8623 -4.8623 -4.7658 -4.7658 -3.1606 -3.1606 -2.5349 -2.5349 0.9359 0.9359 1.9599 1.9599 2.2447 2.2447 2.8621 2.8621 3.3067 3.3067 3.8233 3.8233 4.4780 4.4780 5.0874 5.0874 5.3379 5.3379 7.2886 7.2886 7.5784 7.5784 7.9178 7.9178 8.8488 8.8488 k = 0.8235-1.0429-0.6196 ( 3303 PWs) bands (ev): -5.0277 -5.0277 -4.8590 -4.8590 -4.7646 -4.7646 -3.1705 -3.1705 -2.5221 -2.5221 0.9717 0.9717 1.8940 1.8940 2.2141 2.2141 2.8483 2.8483 3.3498 3.3498 3.8926 3.8926 4.4885 4.4885 5.0819 5.0819 5.3121 5.3121 7.3255 7.3255 7.4624 7.4624 7.9867 7.9867 8.8492 8.8492 Writing output data file Sb2Te3.save init_run : 4.53s CPU 13.58s WALL ( 1 calls) electrons : 623.31s CPU 629.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.53s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 623.27s CPU 629.39s WALL ( 1 calls) v_of_rho : 0.32s CPU 0.98s WALL ( 1 calls) v_h : 0.11s CPU 0.24s WALL ( 1 calls) v_xc : 0.20s CPU 0.57s WALL ( 1 calls) newd : 0.58s CPU 0.76s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.09s WALL ( 276 calls) cegterg : 589.70s CPU 593.34s WALL ( 608 calls) Called by sum_band: Called by *egterg: h_psi : 458.98s CPU 466.52s WALL ( 11028 calls) s_psi : 23.92s CPU 24.31s WALL ( 11028 calls) g_psi : 0.32s CPU 0.37s WALL ( 10144 calls) cdiaghg : 86.76s CPU 84.71s WALL ( 10420 calls) cegterg:over : 23.10s CPU 20.33s WALL ( 10144 calls) cegterg:upda : 2.92s CPU 5.34s WALL ( 10144 calls) cegterg:last : 3.01s CPU 3.77s WALL ( 1799 calls) Called by h_psi: h_psi:vloc : 411.25s CPU 417.37s WALL ( 11028 calls) h_psi:vnl : 47.55s CPU 48.71s WALL ( 11028 calls) add_vuspsi : 15.92s CPU 19.82s WALL ( 11028 calls) General routines calbec : 31.59s CPU 28.78s WALL ( 11028 calls) fft : 0.41s CPU 1.29s WALL ( 19 calls) ffts : 0.02s CPU 0.08s WALL ( 4 calls) fftw : 360.67s CPU 358.66s WALL ( 789492 calls) interpolate : 0.04s CPU 0.11s WALL ( 4 calls) davcio : 0.02s CPU 0.58s WALL ( 552 calls) Parallel routines fft_scatter : 184.45s CPU 171.16s WALL ( 789515 calls) PWSCF : 11m 1.47s CPU 12m 0.66s WALL This run was terminated on: 14:16: 4 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=