Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17: 5 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 44 13 1902 724 118 Max 84 45 14 1905 745 120 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: /users/gautes/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: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 0.0196074 -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 0.0915009 -0.0915010), 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 0.3449733 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 0.4662985 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 0.11 Mb ( 196, 36) NL pseudopotentials 0.25 Mb ( 98, 170) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.01 Mb ( 1905) G-vector shells 0.01 Mb ( 1543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 196, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) 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 5.0 secs Computing kpt #: 2 total cpu time spent up to now is 5.6 secs Computing kpt #: 3 total cpu time spent up to now is 6.3 secs Computing kpt #: 4 total cpu time spent up to now is 7.0 secs Computing kpt #: 5 total cpu time spent up to now is 7.6 secs Computing kpt #: 6 total cpu time spent up to now is 8.2 secs Computing kpt #: 7 total cpu time spent up to now is 8.8 secs Computing kpt #: 8 total cpu time spent up to now is 9.4 secs Computing kpt #: 9 total cpu time spent up to now is 10.0 secs Computing kpt #: 10 total cpu time spent up to now is 10.8 secs Computing kpt #: 11 total cpu time spent up to now is 11.5 secs Computing kpt #: 12 total cpu time spent up to now is 12.2 secs Computing kpt #: 13 total cpu time spent up to now is 12.9 secs Computing kpt #: 14 total cpu time spent up to now is 13.6 secs Computing kpt #: 15 total cpu time spent up to now is 14.3 secs Computing kpt #: 16 total cpu time spent up to now is 14.9 secs Computing kpt #: 17 total cpu time spent up to now is 15.6 secs Computing kpt #: 18 total cpu time spent up to now is 16.4 secs Computing kpt #: 19 total cpu time spent up to now is 17.0 secs Computing kpt #: 20 total cpu time spent up to now is 17.7 secs Computing kpt #: 21 total cpu time spent up to now is 18.3 secs Computing kpt #: 22 total cpu time spent up to now is 19.0 secs Computing kpt #: 23 total cpu time spent up to now is 19.8 secs Computing kpt #: 24 total cpu time spent up to now is 20.3 secs Computing kpt #: 25 total cpu time spent up to now is 20.8 secs Computing kpt #: 26 total cpu time spent up to now is 21.5 secs Computing kpt #: 27 total cpu time spent up to now is 22.1 secs Computing kpt #: 28 total cpu time spent up to now is 22.7 secs Computing kpt #: 29 total cpu time spent up to now is 23.3 secs Computing kpt #: 30 total cpu time spent up to now is 23.9 secs Computing kpt #: 31 total cpu time spent up to now is 24.4 secs Computing kpt #: 32 total cpu time spent up to now is 25.0 secs Computing kpt #: 33 total cpu time spent up to now is 25.5 secs Computing kpt #: 34 total cpu time spent up to now is 26.0 secs Computing kpt #: 35 total cpu time spent up to now is 26.6 secs Computing kpt #: 36 total cpu time spent up to now is 27.1 secs Computing kpt #: 37 total cpu time spent up to now is 27.6 secs Computing kpt #: 38 total cpu time spent up to now is 28.2 secs Computing kpt #: 39 total cpu time spent up to now is 28.7 secs Computing kpt #: 40 total cpu time spent up to now is 29.3 secs Computing kpt #: 41 total cpu time spent up to now is 29.8 secs Computing kpt #: 42 total cpu time spent up to now is 30.3 secs Computing kpt #: 43 total cpu time spent up to now is 30.9 secs Computing kpt #: 44 total cpu time spent up to now is 31.4 secs Computing kpt #: 45 total cpu time spent up to now is 32.0 secs Computing kpt #: 46 total cpu time spent up to now is 32.5 secs Computing kpt #: 47 total cpu time spent up to now is 33.0 secs Computing kpt #: 48 total cpu time spent up to now is 33.6 secs Computing kpt #: 49 total cpu time spent up to now is 34.1 secs Computing kpt #: 50 total cpu time spent up to now is 34.8 secs Computing kpt #: 51 total cpu time spent up to now is 35.4 secs Computing kpt #: 52 total cpu time spent up to now is 36.0 secs Computing kpt #: 53 total cpu time spent up to now is 36.6 secs Computing kpt #: 54 total cpu time spent up to now is 37.1 secs Computing kpt #: 55 total cpu time spent up to now is 37.7 secs Computing kpt #: 56 total cpu time spent up to now is 38.2 secs Computing kpt #: 57 total cpu time spent up to now is 38.7 secs Computing kpt #: 58 total cpu time spent up to now is 39.3 secs Computing kpt #: 59 total cpu time spent up to now is 39.8 secs Computing kpt #: 60 total cpu time spent up to now is 40.3 secs Computing kpt #: 61 total cpu time spent up to now is 40.9 secs Computing kpt #: 62 total cpu time spent up to now is 41.4 secs Computing kpt #: 63 total cpu time spent up to now is 42.0 secs Computing kpt #: 64 total cpu time spent up to now is 42.5 secs Computing kpt #: 65 total cpu time spent up to now is 43.1 secs Computing kpt #: 66 total cpu time spent up to now is 43.6 secs Computing kpt #: 67 total cpu time spent up to now is 44.1 secs Computing kpt #: 68 total cpu time spent up to now is 44.6 secs Computing kpt #: 69 total cpu time spent up to now is 45.2 secs Computing kpt #: 70 total cpu time spent up to now is 45.7 secs Computing kpt #: 71 total cpu time spent up to now is 46.2 secs Computing kpt #: 72 total cpu time spent up to now is 46.7 secs Computing kpt #: 73 total cpu time spent up to now is 47.2 secs Computing kpt #: 74 total cpu time spent up to now is 47.7 secs Computing kpt #: 75 total cpu time spent up to now is 48.2 secs Computing kpt #: 76 total cpu time spent up to now is 48.7 secs Computing kpt #: 77 total cpu time spent up to now is 49.2 secs Computing kpt #: 78 total cpu time spent up to now is 50.0 secs Computing kpt #: 79 total cpu time spent up to now is 50.5 secs Computing kpt #: 80 total cpu time spent up to now is 51.0 secs Computing kpt #: 81 total cpu time spent up to now is 51.5 secs Computing kpt #: 82 total cpu time spent up to now is 52.0 secs Computing kpt #: 83 total cpu time spent up to now is 52.5 secs Computing kpt #: 84 total cpu time spent up to now is 53.0 secs Computing kpt #: 85 total cpu time spent up to now is 53.5 secs Computing kpt #: 86 total cpu time spent up to now is 54.0 secs Computing kpt #: 87 total cpu time spent up to now is 54.5 secs Computing kpt #: 88 total cpu time spent up to now is 55.0 secs Computing kpt #: 89 total cpu time spent up to now is 55.5 secs Computing kpt #: 90 total cpu time spent up to now is 56.0 secs Computing kpt #: 91 total cpu time spent up to now is 56.6 secs Computing kpt #: 92 total cpu time spent up to now is 57.1 secs Computing kpt #: 93 total cpu time spent up to now is 57.6 secs Computing kpt #: 94 total cpu time spent up to now is 58.1 secs Computing kpt #: 95 total cpu time spent up to now is 58.7 secs Computing kpt #: 96 total cpu time spent up to now is 59.2 secs Computing kpt #: 97 total cpu time spent up to now is 59.7 secs Computing kpt #: 98 total cpu time spent up to now is 60.3 secs Computing kpt #: 99 total cpu time spent up to now is 60.8 secs Computing kpt #: 100 total cpu time spent up to now is 61.3 secs Computing kpt #: 101 total cpu time spent up to now is 61.9 secs Computing kpt #: 102 total cpu time spent up to now is 62.4 secs Computing kpt #: 103 total cpu time spent up to now is 62.9 secs Computing kpt #: 104 total cpu time spent up to now is 63.5 secs Computing kpt #: 105 total cpu time spent up to now is 64.0 secs Computing kpt #: 106 total cpu time spent up to now is 64.6 secs Computing kpt #: 107 total cpu time spent up to now is 65.1 secs Computing kpt #: 108 total cpu time spent up to now is 65.7 secs Computing kpt #: 109 total cpu time spent up to now is 66.3 secs Computing kpt #: 110 total cpu time spent up to now is 66.9 secs Computing kpt #: 111 total cpu time spent up to now is 67.6 secs Computing kpt #: 112 total cpu time spent up to now is 68.2 secs Computing kpt #: 113 total cpu time spent up to now is 68.9 secs Computing kpt #: 114 total cpu time spent up to now is 69.5 secs Computing kpt #: 115 total cpu time spent up to now is 70.2 secs Computing kpt #: 116 total cpu time spent up to now is 70.8 secs Computing kpt #: 117 total cpu time spent up to now is 71.4 secs Computing kpt #: 118 total cpu time spent up to now is 72.1 secs Computing kpt #: 119 total cpu time spent up to now is 72.7 secs Computing kpt #: 120 total cpu time spent up to now is 73.3 secs Computing kpt #: 121 total cpu time spent up to now is 73.9 secs Computing kpt #: 122 total cpu time spent up to now is 74.6 secs Computing kpt #: 123 total cpu time spent up to now is 75.2 secs Computing kpt #: 124 total cpu time spent up to now is 75.9 secs Computing kpt #: 125 total cpu time spent up to now is 76.5 secs Computing kpt #: 126 total cpu time spent up to now is 77.2 secs Computing kpt #: 127 total cpu time spent up to now is 77.8 secs Computing kpt #: 128 total cpu time spent up to now is 78.5 secs Computing kpt #: 129 total cpu time spent up to now is 79.2 secs Computing kpt #: 130 total cpu time spent up to now is 79.8 secs Computing kpt #: 131 total cpu time spent up to now is 80.5 secs Computing kpt #: 132 total cpu time spent up to now is 81.1 secs Computing kpt #: 133 total cpu time spent up to now is 81.8 secs Computing kpt #: 134 total cpu time spent up to now is 82.5 secs Computing kpt #: 135 total cpu time spent up to now is 83.1 secs Computing kpt #: 136 total cpu time spent up to now is 83.8 secs Computing kpt #: 137 total cpu time spent up to now is 84.4 secs Computing kpt #: 138 total cpu time spent up to now is 85.0 secs Computing kpt #: 139 total cpu time spent up to now is 85.5 secs Computing kpt #: 140 total cpu time spent up to now is 86.2 secs Computing kpt #: 141 total cpu time spent up to now is 86.8 secs Computing kpt #: 142 total cpu time spent up to now is 87.5 secs Computing kpt #: 143 total cpu time spent up to now is 88.1 secs Computing kpt #: 144 total cpu time spent up to now is 88.7 secs Computing kpt #: 145 total cpu time spent up to now is 89.3 secs Computing kpt #: 146 total cpu time spent up to now is 89.9 secs Computing kpt #: 147 total cpu time spent up to now is 90.6 secs Computing kpt #: 148 total cpu time spent up to now is 91.3 secs Computing kpt #: 149 total cpu time spent up to now is 92.0 secs Computing kpt #: 150 total cpu time spent up to now is 92.7 secs Computing kpt #: 151 total cpu time spent up to now is 93.5 secs Computing kpt #: 152 total cpu time spent up to now is 94.2 secs Computing kpt #: 153 total cpu time spent up to now is 94.8 secs Computing kpt #: 154 total cpu time spent up to now is 95.6 secs Computing kpt #: 155 total cpu time spent up to now is 96.2 secs Computing kpt #: 156 total cpu time spent up to now is 96.8 secs Computing kpt #: 157 total cpu time spent up to now is 97.4 secs Computing kpt #: 158 total cpu time spent up to now is 97.9 secs Computing kpt #: 159 total cpu time spent up to now is 98.5 secs Computing kpt #: 160 total cpu time spent up to now is 99.0 secs Computing kpt #: 161 total cpu time spent up to now is 99.5 secs Computing kpt #: 162 total cpu time spent up to now is 100.1 secs Computing kpt #: 163 total cpu time spent up to now is 100.6 secs Computing kpt #: 164 total cpu time spent up to now is 101.1 secs Computing kpt #: 165 total cpu time spent up to now is 101.7 secs Computing kpt #: 166 total cpu time spent up to now is 102.2 secs Computing kpt #: 167 total cpu time spent up to now is 102.7 secs Computing kpt #: 168 total cpu time spent up to now is 103.3 secs Computing kpt #: 169 total cpu time spent up to now is 103.8 secs Computing kpt #: 170 total cpu time spent up to now is 104.4 secs Computing kpt #: 171 total cpu time spent up to now is 104.9 secs Computing kpt #: 172 total cpu time spent up to now is 105.5 secs Computing kpt #: 173 total cpu time spent up to now is 106.0 secs Computing kpt #: 174 total cpu time spent up to now is 106.6 secs Computing kpt #: 175 total cpu time spent up to now is 107.1 secs Computing kpt #: 176 total cpu time spent up to now is 107.7 secs Computing kpt #: 177 total cpu time spent up to now is 108.7 secs Computing kpt #: 178 total cpu time spent up to now is 109.4 secs Computing kpt #: 179 total cpu time spent up to now is 110.0 secs Computing kpt #: 180 total cpu time spent up to now is 110.6 secs Computing kpt #: 181 total cpu time spent up to now is 111.2 secs Computing kpt #: 182 total cpu time spent up to now is 111.7 secs Computing kpt #: 183 total cpu time spent up to now is 112.3 secs Computing kpt #: 184 total cpu time spent up to now is 112.8 secs Computing kpt #: 185 total cpu time spent up to now is 113.3 secs Computing kpt #: 186 total cpu time spent up to now is 113.9 secs Computing kpt #: 187 total cpu time spent up to now is 114.4 secs Computing kpt #: 188 total cpu time spent up to now is 114.9 secs Computing kpt #: 189 total cpu time spent up to now is 115.5 secs Computing kpt #: 190 total cpu time spent up to now is 116.0 secs Computing kpt #: 191 total cpu time spent up to now is 116.6 secs Computing kpt #: 192 total cpu time spent up to now is 117.1 secs Computing kpt #: 193 total cpu time spent up to now is 117.6 secs Computing kpt #: 194 total cpu time spent up to now is 118.3 secs Computing kpt #: 195 total cpu time spent up to now is 118.9 secs Computing kpt #: 196 total cpu time spent up to now is 119.6 secs Computing kpt #: 197 total cpu time spent up to now is 120.3 secs Computing kpt #: 198 total cpu time spent up to now is 120.9 secs Computing kpt #: 199 total cpu time spent up to now is 121.6 secs Computing kpt #: 200 total cpu time spent up to now is 122.2 secs Computing kpt #: 201 total cpu time spent up to now is 122.8 secs Computing kpt #: 202 total cpu time spent up to now is 123.4 secs Computing kpt #: 203 total cpu time spent up to now is 123.9 secs Computing kpt #: 204 total cpu time spent up to now is 124.4 secs Computing kpt #: 205 total cpu time spent up to now is 125.0 secs Computing kpt #: 206 total cpu time spent up to now is 125.5 secs Computing kpt #: 207 total cpu time spent up to now is 126.1 secs Computing kpt #: 208 total cpu time spent up to now is 126.6 secs Computing kpt #: 209 total cpu time spent up to now is 127.2 secs Computing kpt #: 210 total cpu time spent up to now is 127.7 secs Computing kpt #: 211 total cpu time spent up to now is 128.3 secs Computing kpt #: 212 total cpu time spent up to now is 128.8 secs Computing kpt #: 213 total cpu time spent up to now is 129.4 secs Computing kpt #: 214 total cpu time spent up to now is 129.9 secs Computing kpt #: 215 total cpu time spent up to now is 130.5 secs Computing kpt #: 216 total cpu time spent up to now is 131.0 secs Computing kpt #: 217 total cpu time spent up to now is 131.6 secs Computing kpt #: 218 total cpu time spent up to now is 132.2 secs Computing kpt #: 219 total cpu time spent up to now is 132.7 secs Computing kpt #: 220 total cpu time spent up to now is 133.3 secs Computing kpt #: 221 total cpu time spent up to now is 133.8 secs Computing kpt #: 222 total cpu time spent up to now is 134.4 secs Computing kpt #: 223 total cpu time spent up to now is 134.9 secs Computing kpt #: 224 total cpu time spent up to now is 135.5 secs Computing kpt #: 225 total cpu time spent up to now is 136.0 secs Computing kpt #: 226 total cpu time spent up to now is 136.6 secs Computing kpt #: 227 total cpu time spent up to now is 137.2 secs Computing kpt #: 228 total cpu time spent up to now is 137.8 secs Computing kpt #: 229 total cpu time spent up to now is 138.4 secs Computing kpt #: 230 total cpu time spent up to now is 138.9 secs Computing kpt #: 231 total cpu time spent up to now is 139.6 secs Computing kpt #: 232 total cpu time spent up to now is 140.1 secs Computing kpt #: 233 total cpu time spent up to now is 140.7 secs Computing kpt #: 234 total cpu time spent up to now is 141.7 secs Computing kpt #: 235 total cpu time spent up to now is 142.3 secs Computing kpt #: 236 total cpu time spent up to now is 142.8 secs Computing kpt #: 237 total cpu time spent up to now is 143.4 secs Computing kpt #: 238 total cpu time spent up to now is 143.9 secs Computing kpt #: 239 total cpu time spent up to now is 144.5 secs Computing kpt #: 240 total cpu time spent up to now is 145.0 secs Computing kpt #: 241 total cpu time spent up to now is 145.6 secs Computing kpt #: 242 total cpu time spent up to now is 146.1 secs Computing kpt #: 243 total cpu time spent up to now is 146.7 secs Computing kpt #: 244 total cpu time spent up to now is 147.4 secs Computing kpt #: 245 total cpu time spent up to now is 148.1 secs Computing kpt #: 246 total cpu time spent up to now is 148.8 secs Computing kpt #: 247 total cpu time spent up to now is 149.5 secs Computing kpt #: 248 total cpu time spent up to now is 150.3 secs Computing kpt #: 249 total cpu time spent up to now is 151.0 secs Computing kpt #: 250 total cpu time spent up to now is 151.7 secs Computing kpt #: 251 total cpu time spent up to now is 152.5 secs Computing kpt #: 252 total cpu time spent up to now is 153.2 secs Computing kpt #: 253 total cpu time spent up to now is 153.9 secs Computing kpt #: 254 total cpu time spent up to now is 154.6 secs Computing kpt #: 255 total cpu time spent up to now is 155.3 secs Computing kpt #: 256 total cpu time spent up to now is 156.0 secs Computing kpt #: 257 total cpu time spent up to now is 156.7 secs Computing kpt #: 258 total cpu time spent up to now is 157.4 secs Computing kpt #: 259 total cpu time spent up to now is 158.0 secs Computing kpt #: 260 total cpu time spent up to now is 158.6 secs Computing kpt #: 261 total cpu time spent up to now is 159.3 secs Computing kpt #: 262 total cpu time spent up to now is 159.9 secs Computing kpt #: 263 total cpu time spent up to now is 160.5 secs Computing kpt #: 264 total cpu time spent up to now is 161.0 secs Computing kpt #: 265 total cpu time spent up to now is 161.6 secs Computing kpt #: 266 total cpu time spent up to now is 162.1 secs Computing kpt #: 267 total cpu time spent up to now is 162.7 secs Computing kpt #: 268 total cpu time spent up to now is 163.2 secs Computing kpt #: 269 total cpu time spent up to now is 163.8 secs Computing kpt #: 270 total cpu time spent up to now is 164.3 secs Computing kpt #: 271 total cpu time spent up to now is 164.9 secs Computing kpt #: 272 total cpu time spent up to now is 165.4 secs Computing kpt #: 273 total cpu time spent up to now is 165.9 secs Computing kpt #: 274 total cpu time spent up to now is 166.5 secs Computing kpt #: 275 total cpu time spent up to now is 167.0 secs Computing kpt #: 276 total cpu time spent up to now is 167.6 secs ethr = 3.57E-08, avg # of iterations = 19.6 total cpu time spent up to now is 167.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3293 PWs) bands (ev): -6.8137 -6.8137 -6.0525 -6.0525 -5.2241 -5.2241 -1.8332 -1.8332 -0.9779 -0.9779 3.8693 3.8693 3.8720 3.8720 4.5276 4.5276 4.5799 4.5799 4.7339 4.7339 4.7503 4.7503 4.9716 4.9716 5.5954 5.5954 6.3435 6.3435 6.6549 6.6549 6.8921 6.8921 7.1184 7.1184 7.7504 7.7504 k = 0.0116-0.0267-0.0158 ( 3304 PWs) bands (ev): -6.8124 -6.8124 -6.0514 -6.0514 -5.2233 -5.2233 -1.8337 -1.8337 -0.9788 -0.9788 3.8448 3.8448 3.8737 3.8737 4.5132 4.5132 4.5688 4.5688 4.7561 4.7561 4.7582 4.7582 4.9734 4.9734 5.5761 5.5761 6.3431 6.3431 6.6551 6.6551 6.9083 6.9083 7.1302 7.1302 7.7536 7.7536 k = 0.0233-0.0534-0.0317 ( 3312 PWs) bands (ev): -6.8086 -6.8086 -6.0482 -6.0482 -5.2206 -5.2206 -1.8353 -1.8353 -0.9816 -0.9816 3.7992 3.7992 3.8530 3.8530 4.4775 4.4775 4.5471 4.5471 4.7682 4.7682 4.8097 4.8097 4.9834 4.9834 5.5249 5.5249 6.3307 6.3307 6.6676 6.6676 6.9518 6.9518 7.1631 7.1631 7.7632 7.7632 k = 0.0349-0.0800-0.0475 ( 3304 PWs) bands (ev): -6.8023 -6.8023 -6.0428 -6.0428 -5.2161 -5.2161 -1.8380 -1.8380 -0.9861 -0.9861 3.7375 3.7375 3.8112 3.8112 4.4280 4.4280 4.5296 4.5296 4.7622 4.7622 4.8730 4.8730 5.0110 5.0110 5.4571 5.4571 6.2921 6.2921 6.7050 6.7050 7.0158 7.0158 7.2116 7.2116 7.7791 7.7791 k = 0.0465-0.1067-0.0634 ( 3299 PWs) bands (ev): -6.7935 -6.7935 -6.0353 -6.0353 -5.2099 -5.2099 -1.8419 -1.8419 -0.9926 -0.9926 3.6635 3.6635 3.7531 3.7531 4.3693 4.3693 4.5163 4.5163 4.7343 4.7343 4.9302 4.9302 5.0612 5.0612 5.3889 5.3889 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): -6.7822 -6.7822 -6.0256 -6.0256 -5.2019 -5.2019 -1.8470 -1.8470 -1.0010 -1.0010 3.5805 3.5805 3.6834 3.6834 4.3047 4.3047 4.4986 4.4986 4.6901 4.6901 4.9724 4.9724 5.1266 5.1266 5.3368 5.3368 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 -6.0139 -6.0139 -5.1922 -5.1922 -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 5.1867 5.1867 5.3225 5.3225 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 -6.0000 -6.0000 -5.1807 -5.1807 -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 5.2204 5.2204 5.3636 5.3636 5.9834 5.9834 6.9569 6.9569 7.3710 7.3710 7.4581 7.4581 7.9153 7.9153 k = 0.0930-0.2134-0.1268 ( 3301 PWs) bands (ev): -6.7333 -6.7333 -5.9841 -5.9841 -5.1676 -5.1676 -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 5.2427 5.2427 5.4335 5.4335 5.8989 5.8989 7.0196 7.0196 7.4442 7.4442 7.5236 7.5236 7.9705 7.9705 k = 0.1047-0.2401-0.1426 ( 3303 PWs) bands (ev): -6.7121 -6.7121 -5.9661 -5.9661 -5.1529 -5.1529 -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 5.5016 5.5016 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 -5.9462 -5.9462 -5.1365 -5.1365 -1.8953 -1.8953 -1.0756 -1.0756 3.1183 3.1183 3.2468 3.2468 3.9063 3.9063 4.1637 4.1637 4.4534 4.4534 4.9992 4.9992 5.2859 5.2859 5.5427 5.5427 5.7793 5.7793 7.1271 7.1271 7.5299 7.5299 7.6622 7.6622 8.0862 8.0862 k = 0.1279-0.2934-0.1743 ( 3310 PWs) bands (ev): -6.6622 -6.6622 -5.9243 -5.9243 -5.1186 -5.1186 -1.9107 -1.9107 -1.0977 -1.0977 3.0276 3.0276 3.1502 3.1502 3.8062 3.8062 4.0827 4.0827 4.3984 4.3984 5.0004 5.0004 5.2984 5.2984 5.5318 5.5318 5.7904 5.7904 7.1654 7.1654 7.5560 7.5560 7.7257 7.7257 8.1296 8.1296 k = 0.1395-0.3201-0.1902 ( 3314 PWs) bands (ev): -6.6336 -6.6336 -5.9004 -5.9004 -5.0992 -5.0992 -1.9285 -1.9285 -1.1224 -1.1224 2.9394 2.9394 3.0524 3.0524 3.7006 3.7006 4.0074 4.0074 4.3398 4.3398 5.0024 5.0024 5.2932 5.2932 5.4945 5.4945 5.8393 5.8393 7.1897 7.1897 7.5785 7.5785 7.7826 7.7826 8.1582 8.1582 k = 0.1512-0.3468-0.2060 ( 3311 PWs) bands (ev): -6.6026 -6.6026 -5.8747 -5.8747 -5.0784 -5.0784 -1.9488 -1.9488 -1.1498 -1.1498 2.8536 2.8536 2.9543 2.9543 3.5924 3.5924 3.9376 3.9376 4.2786 4.2786 5.0027 5.0027 5.2597 5.2597 5.4696 5.4696 5.8967 5.8967 7.1994 7.1994 7.5995 7.5995 7.8327 7.8327 8.1777 8.1777 k = 0.1628-0.3735-0.2219 ( 3307 PWs) bands (ev): -6.5693 -6.5693 -5.8472 -5.8472 -5.0562 -5.0562 -1.9719 -1.9719 -1.1800 -1.1800 2.7691 2.7691 2.8579 2.8579 3.4841 3.4841 3.8721 3.8721 4.2158 4.2158 4.9974 4.9974 5.2041 5.2041 5.4636 5.4636 5.9507 5.9507 7.1971 7.1971 7.6182 7.6182 7.8761 7.8761 8.1964 8.1964 k = 0.1744-0.4002-0.2377 ( 3311 PWs) bands (ev): -6.5335 -6.5335 -5.8179 -5.8179 -5.0327 -5.0327 -1.9981 -1.9981 -1.2129 -1.2129 2.6832 2.6832 2.7666 2.7666 3.3781 3.3781 3.8102 3.8102 4.1523 4.1523 4.9785 4.9785 5.1467 5.1467 5.4665 5.4665 5.9963 5.9963 7.1873 7.1873 7.6330 7.6330 7.9114 7.9114 8.2206 8.2206 k = 0.1860-0.4268-0.2536 ( 3308 PWs) bands (ev): -6.4955 -6.4955 -5.7870 -5.7870 -5.0079 -5.0079 -2.0274 -2.0274 -1.2486 -1.2486 2.5919 2.5919 2.6849 2.6849 3.2759 3.2759 3.7513 3.7513 4.0886 4.0886 4.9352 4.9352 5.1059 5.1059 5.4711 5.4711 6.0310 6.0310 7.1745 7.1745 7.6432 7.6432 7.9369 7.9369 8.2547 8.2547 k = 0.1977-0.4535-0.2694 ( 3307 PWs) bands (ev): -6.4551 -6.4551 -5.7544 -5.7544 -4.9821 -4.9821 -2.0600 -2.0600 -1.2871 -1.2871 2.4942 2.4942 2.6145 2.6145 3.1787 3.1787 3.6950 3.6950 4.0252 4.0252 4.8681 4.8681 5.0843 5.0843 5.4740 5.4740 6.0535 6.0535 7.1625 7.1625 7.6494 7.6494 7.9514 7.9514 8.2998 8.2998 k = 0.2093-0.4802-0.2853 ( 3295 PWs) bands (ev): -6.4124 -6.4124 -5.7204 -5.7204 -4.9552 -4.9552 -2.0961 -2.0961 -1.3283 -1.3283 2.3921 2.3921 2.5537 2.5537 3.0873 3.0873 3.6411 3.6411 3.9625 3.9625 4.7885 4.7885 5.0719 5.0719 5.4735 5.4735 6.0636 6.0636 7.1533 7.1533 7.6534 7.6534 7.9560 7.9560 8.3545 8.3545 k = 0.2209-0.5069-0.3011 ( 3289 PWs) bands (ev): -6.3675 -6.3675 -5.6850 -5.6850 -4.9275 -4.9275 -2.1358 -2.1358 -1.3722 -1.3722 2.2880 2.2880 2.5010 2.5010 3.0025 3.0025 3.5893 3.5893 3.9009 3.9009 4.7040 4.7040 5.0614 5.0614 5.4686 5.4686 6.0628 6.0628 7.1471 7.1471 7.6571 7.6571 7.9531 7.9531 8.4157 8.4157 k = 0.2326-0.5335-0.3170 ( 3287 PWs) bands (ev): -6.3205 -6.3205 -5.6483 -5.6483 -4.8990 -4.8990 -2.1789 -2.1789 -1.4187 -1.4187 2.1833 2.1833 2.4551 2.4551 2.9245 2.9245 3.5397 3.5397 3.8404 3.8404 4.6177 4.6177 5.0496 5.0496 5.4587 5.4587 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 -5.6104 -5.6104 -4.8699 -4.8699 -2.2256 -2.2256 -1.4678 -1.4678 2.0788 2.0788 2.4157 2.4157 2.8537 2.8537 3.4921 3.4921 3.7814 3.7814 4.5313 4.5313 5.0344 5.0344 5.4436 5.4436 6.0382 6.0382 7.1386 7.1386 7.6691 7.6691 7.9378 7.9378 8.5450 8.5450 k = 0.2558-0.5869-0.3487 ( 3291 PWs) bands (ev): -6.2199 -6.2199 -5.5715 -5.5715 -4.8404 -4.8404 -2.2755 -2.2755 -1.5192 -1.5192 1.9754 1.9754 2.3823 2.3823 2.7904 2.7904 3.4466 3.4466 3.7240 3.7240 4.4456 4.4456 5.0144 5.0144 5.4237 5.4237 6.0205 6.0205 7.1323 7.1323 7.6772 7.6772 7.9323 7.9323 8.6078 8.6078 k = 0.2674-0.6136-0.3645 ( 3293 PWs) bands (ev): -6.1666 -6.1666 -5.5318 -5.5318 -4.8107 -4.8107 -2.3285 -2.3285 -1.5729 -1.5729 1.8737 1.8737 2.3544 2.3544 2.7345 2.7345 3.4031 3.4031 3.6684 3.6684 4.3609 4.3609 4.9883 4.9883 5.4001 5.4001 6.0027 6.0027 7.1227 7.1227 7.6838 7.6838 7.9337 7.9337 8.6667 8.6667 k = 0.2791-0.6402-0.3804 ( 3290 PWs) bands (ev): -6.1113 -6.1113 -5.4914 -5.4914 -4.7810 -4.7810 -2.3841 -2.3841 -1.6288 -1.6288 1.7742 1.7742 2.3319 2.3319 2.6862 2.6862 3.3615 3.3615 3.6146 3.6146 4.2777 4.2777 4.9548 4.9548 5.3743 5.3743 5.9866 5.9866 7.1093 7.1093 7.6857 7.6857 7.9460 7.9460 8.7198 8.7198 k = 0.2907-0.6669-0.3962 ( 3294 PWs) bands (ev): -6.0540 -6.0540 -5.4504 -5.4504 -4.7516 -4.7516 -2.4421 -2.4421 -1.6867 -1.6867 1.6772 1.6772 2.3144 2.3144 2.6454 2.6454 3.3220 3.3220 3.5629 3.5629 4.1961 4.1961 4.9132 4.9132 5.3481 5.3481 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 -4.7227 -4.7227 -2.5017 -2.5017 -1.7464 -1.7464 1.5833 1.5833 2.3014 2.3014 2.6121 2.6121 3.2844 3.2844 3.5131 3.5131 4.1164 4.1164 4.8631 4.8631 5.3231 5.3231 5.9622 5.9622 7.0718 7.0718 7.6690 7.6690 8.0089 8.0089 8.8037 8.8037 k = 0.3140-0.7203-0.4279 ( 3300 PWs) bands (ev): -5.9342 -5.9342 -5.3680 -5.3680 -4.6948 -4.6948 -2.5625 -2.5625 -1.8078 -1.8078 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 7.6526 7.6526 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 -4.6683 -4.6683 -2.6237 -2.6237 -1.8706 -1.8706 1.4059 1.4059 2.2884 2.2884 2.5672 2.5672 3.2150 3.2150 3.4202 3.4202 3.9637 3.9637 4.7402 4.7402 5.2804 5.2804 5.9486 5.9486 7.0242 7.0242 7.6334 7.6334 8.1107 8.1107 8.8561 8.8561 k = 0.3372-0.7736-0.4596 ( 3299 PWs) bands (ev): -5.8079 -5.8079 -5.2863 -5.2863 -4.6437 -4.6437 -2.6844 -2.6844 -1.9346 -1.9346 1.3231 1.3231 2.2878 2.2878 2.5549 2.5549 3.1830 3.1830 3.3771 3.3771 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 8.8723 8.8723 k = 0.3488-0.8003-0.4754 ( 3307 PWs) bands (ev): -5.7426 -5.7426 -5.2465 -5.2465 -4.6215 -4.6215 -2.7440 -2.7440 -1.9994 -1.9994 1.2446 1.2446 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 -5.2077 -5.2077 -4.6024 -4.6024 -2.8012 -2.8012 -2.0647 -2.0647 1.1706 1.1706 2.2975 2.2975 2.5481 2.5481 3.1241 3.1241 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 8.8920 8.8920 k = 0.3721-0.8537-0.5071 ( 3308 PWs) bands (ev): -5.6086 -5.6086 -5.1702 -5.1702 -4.5870 -4.5870 -2.8553 -2.8553 -2.1300 -2.1300 1.1015 1.1015 2.3075 2.3075 2.5522 2.5522 3.0970 3.0970 3.2620 3.2620 3.6920 3.6920 4.4422 4.4422 5.2233 5.2233 5.9431 5.9431 6.9206 6.9206 7.5507 7.5507 8.3683 8.3683 8.8984 8.8984 k = 0.3837-0.8803-0.5230 ( 3306 PWs) bands (ev): -5.5404 -5.5404 -5.1344 -5.1344 -4.5763 -4.5763 -2.9051 -2.9051 -2.1950 -2.1950 1.0374 1.0374 2.3209 2.3209 2.5603 2.5603 3.0712 3.0712 3.2283 3.2283 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 -5.1005 -5.1005 -4.5709 -4.5709 -2.9497 -2.9497 -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 5.2046 5.2046 5.9461 5.9461 6.8726 6.8726 7.5140 7.5140 8.5067 8.5067 8.9099 8.9099 k = 0.4070-0.9337-0.5547 ( 3304 PWs) bands (ev): -5.4027 -5.4027 -5.0688 -5.0688 -4.5716 -4.5716 -2.9882 -2.9882 -2.3211 -2.3211 0.9254 0.9254 2.3568 2.3568 2.5842 2.5842 3.0232 3.0232 3.1680 3.1680 3.5310 3.5310 4.2168 4.2168 5.1970 5.1970 5.9482 5.9482 6.8508 6.8508 7.4978 7.4978 8.5757 8.5757 8.9165 8.9165 k = 0.4186-0.9604-0.5705 ( 3309 PWs) bands (ev): -5.3340 -5.3340 -5.0396 -5.0396 -4.5790 -4.5790 -3.0199 -3.0199 -2.3810 -2.3810 0.8778 0.8778 2.3788 2.3788 2.5977 2.5977 3.0011 3.0011 3.1412 3.1412 3.4885 3.4885 4.1476 4.1476 5.1904 5.1904 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): -5.2664 -5.2664 -5.0128 -5.0128 -4.5934 -4.5934 -3.0446 -3.0446 -2.4375 -2.4375 0.8362 0.8362 2.4031 2.4031 2.6105 2.6105 2.9805 2.9805 3.1165 3.1165 3.4527 3.4527 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): -5.2006 -5.2006 -4.9885 -4.9885 -4.6150 -4.6150 -3.0622 -3.0622 -2.4896 -2.4896 0.8006 0.8006 2.4290 2.4290 2.6209 2.6209 2.9619 2.9619 3.0942 3.0942 3.4238 3.4238 4.0248 4.0248 5.1800 5.1800 5.9552 5.9552 6.7976 6.7976 7.4595 7.4595 8.7703 8.7703 8.9419 8.9419 k = 0.4535-1.0404-0.6181 ( 3302 PWs) bands (ev): -5.1383 -5.1383 -4.9660 -4.9660 -4.6433 -4.6433 -3.0736 -3.0736 -2.5359 -2.5359 0.7713 0.7713 2.4557 2.4557 2.6275 2.6275 2.9461 2.9461 3.0743 3.0743 3.4018 3.4018 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): -5.0824 -5.0824 -4.9437 -4.9437 -4.6775 -4.6775 -3.0797 -3.0797 -2.5747 -2.5747 0.7484 0.7484 2.4822 2.4822 2.6291 2.6291 2.9340 2.9340 3.0575 3.0575 3.3862 3.3862 3.9318 3.9318 5.1732 5.1732 5.9589 5.9589 6.7745 6.7745 7.4434 7.4434 8.8750 8.8750 8.9604 8.9604 k = 0.4767-1.0938-0.6498 ( 3301 PWs) bands (ev): -5.0382 -5.0382 -4.9184 -4.9184 -4.7154 -4.7154 -3.0822 -3.0822 -2.6045 -2.6045 0.7319 0.7319 2.5067 2.5067 2.6257 2.6257 2.9258 2.9258 3.0444 3.0444 3.3762 3.3762 3.9003 3.9003 5.1710 5.1710 5.9602 5.9602 6.7671 6.7671 7.4383 7.4383 8.9134 8.9134 8.9675 8.9675 k = 0.4884-1.1204-0.6656 ( 3301 PWs) bands (ev): -5.0113 -5.0113 -4.8897 -4.8897 -4.7520 -4.7520 -3.0828 -3.0828 -2.6232 -2.6232 0.7220 0.7220 2.5257 2.5257 2.6195 2.6195 2.9213 2.9213 3.0360 3.0360 3.3707 3.3707 3.8807 3.8807 5.1698 5.1698 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): -5.0028 -5.0028 -4.8731 -4.8731 -4.7710 -4.7710 -3.0828 -3.0828 -2.6297 -2.6297 0.7187 0.7187 2.5334 2.5334 2.6161 2.6161 2.9199 2.9199 3.0331 3.0331 3.3690 3.3690 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): -5.0028 -5.0028 -4.8731 -4.8731 -4.7710 -4.7710 -3.0828 -3.0828 -2.6297 -2.6297 0.7187 0.7187 2.5334 2.5334 2.6161 2.6161 2.9199 2.9199 3.0331 3.0331 3.3690 3.3690 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): -5.0020 -5.0020 -4.8723 -4.8723 -4.7701 -4.7701 -3.0831 -3.0831 -2.6310 -2.6310 0.7197 0.7197 2.5244 2.5244 2.6155 2.6155 2.8718 2.8718 3.0822 3.0822 3.3762 3.3762 3.8755 3.8755 5.1549 5.1549 5.9460 5.9460 6.7851 6.7851 7.4421 7.4421 8.9464 8.9464 8.9795 8.9795 k = 0.5000-1.1144-0.7365 ( 3302 PWs) bands (ev): -4.9995 -4.9995 -4.8699 -4.8699 -4.7677 -4.7677 -3.0842 -3.0842 -2.6350 -2.6350 0.7229 0.7229 2.4989 2.4989 2.6110 2.6110 2.7964 2.7964 3.1620 3.1620 3.3973 3.3973 3.8800 3.8800 5.1133 5.1133 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): -4.9955 -4.9955 -4.8660 -4.8660 -4.7636 -4.7636 -3.0860 -3.0860 -2.6416 -2.6416 0.7281 0.7281 2.4600 2.4600 2.5925 2.5925 2.7322 2.7322 3.2416 3.2416 3.4312 3.4312 3.8875 3.8875 5.0490 5.0490 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): -4.9898 -4.9898 -4.8605 -4.8605 -4.7580 -4.7580 -3.0886 -3.0886 -2.6508 -2.6508 0.7353 0.7353 2.4110 2.4110 2.5445 2.5445 2.6988 2.6988 3.3143 3.3143 3.4770 3.4770 3.8977 3.8977 4.9681 4.9681 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): -4.9826 -4.9826 -4.8536 -4.8536 -4.7508 -4.7508 -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 4.8770 4.8770 5.6932 5.6932 7.2098 7.2098 7.6140 7.6140 8.9384 8.9384 9.0977 9.0977 k = 0.5000-1.0490-0.8467 ( 3304 PWs) bands (ev): -4.9739 -4.9739 -4.8452 -4.8452 -4.7420 -4.7420 -3.0960 -3.0960 -2.6772 -2.6772 0.7559 0.7559 2.2940 2.2940 2.3942 2.3942 2.6957 2.6957 3.4283 3.4283 3.5912 3.5912 3.9272 3.9272 4.7822 4.7822 5.6098 5.6098 7.3568 7.3568 7.6843 7.6843 8.9361 8.9361 9.1361 9.1361 k = 0.5000-1.0326-0.8742 ( 3312 PWs) bands (ev): -4.9637 -4.9637 -4.8354 -4.8354 -4.7317 -4.7317 -3.1009 -3.1009 -2.6944 -2.6944 0.7692 0.7692 2.2304 2.2304 2.3142 2.3142 2.7051 2.7051 3.4715 3.4715 3.6455 3.6455 3.9477 3.9477 4.6899 4.6899 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): -4.9520 -4.9520 -4.8244 -4.8244 -4.7200 -4.7200 -3.1066 -3.1066 -2.7141 -2.7141 0.7843 0.7843 2.1658 2.1658 2.2358 2.2358 2.7177 2.7177 3.5069 3.5069 3.6863 3.6863 3.9733 3.9733 4.6073 4.6073 5.4395 5.4395 7.6672 7.6672 7.8464 7.8464 8.9281 8.9281 9.1950 9.1950 k = 0.5000-0.9999-0.9293 ( 3308 PWs) bands (ev): -4.9390 -4.9390 -4.8122 -4.8122 -4.7068 -4.7068 -3.1132 -3.1132 -2.7364 -2.7364 0.8013 0.8013 2.1013 2.1013 2.1604 2.1604 2.7327 2.7327 3.5331 3.5331 3.7081 3.7081 4.0022 4.0022 4.5425 4.5425 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): -4.9248 -4.9248 -4.7989 -4.7989 -4.6924 -4.6924 -3.1206 -3.1206 -2.7612 -2.7612 0.8199 0.8199 2.0377 2.0377 2.0890 2.0890 2.7497 2.7497 3.5447 3.5447 3.7136 3.7136 4.0276 4.0276 4.5043 4.5043 5.2802 5.2802 7.9673 7.9673 8.0378 8.0378 8.9136 8.9136 9.2039 9.2039 k = 0.5000-0.9672-0.9843 ( 3314 PWs) bands (ev): -4.9093 -4.9093 -4.7846 -4.7846 -4.6767 -4.6767 -3.1288 -3.1288 -2.7883 -2.7883 0.8402 0.8402 1.9755 1.9755 2.0228 2.0228 2.7682 2.7682 3.5315 3.5315 3.7146 3.7146 4.0407 4.0407 4.4991 4.4991 5.2107 5.2107 8.0767 8.0767 8.1664 8.1664 8.9049 8.9049 9.1919 9.1919 k = 0.5000-0.9508-1.0119 ( 3308 PWs) bands (ev): -4.8927 -4.8927 -4.7696 -4.7696 -4.6600 -4.6600 -3.1379 -3.1379 -2.8176 -2.8176 0.8620 0.8620 1.9152 1.9152 1.9623 1.9623 2.7878 2.7878 3.4876 3.4876 3.7210 3.7210 4.0376 4.0376 4.5256 4.5256 5.1512 5.1512 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): -4.8752 -4.8752 -4.7540 -4.7540 -4.6423 -4.6423 -3.1477 -3.1477 -2.8490 -2.8490 0.8851 0.8851 1.8576 1.8576 1.9081 1.9081 2.8079 2.8079 3.4193 3.4193 3.7309 3.7309 4.0217 4.0217 4.5758 4.5758 5.1037 5.1037 8.2206 8.2206 8.4271 8.4271 8.9040 8.9040 9.1703 9.1703 k = 0.5000-0.9181-1.0669 ( 3302 PWs) bands (ev): -4.8567 -4.8567 -4.7380 -4.7380 -4.6239 -4.6239 -3.1581 -3.1581 -2.8821 -2.8821 0.9092 0.9092 1.8037 1.8037 1.8599 1.8599 2.8273 2.8273 3.3371 3.3371 3.7363 3.7363 4.0004 4.0004 4.6407 4.6407 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): -4.8375 -4.8375 -4.7219 -4.7219 -4.6050 -4.6050 -3.1691 -3.1691 -2.9167 -2.9167 0.9343 0.9343 1.7546 1.7546 1.8177 1.8177 2.8436 2.8436 3.2500 3.2500 3.7277 3.7277 3.9835 3.9835 4.7139 4.7139 5.0473 5.0473 8.2634 8.2634 8.5696 8.5696 8.9676 8.9676 9.2207 9.2207 k = 0.5000-0.8854-1.1220 ( 3306 PWs) bands (ev): -4.8176 -4.8176 -4.7060 -4.7060 -4.5858 -4.5858 -3.1805 -3.1805 -2.9523 -2.9523 0.9598 0.9598 1.7112 1.7112 1.7814 1.7814 2.8516 2.8516 3.1676 3.1676 3.6975 3.6975 3.9797 3.9797 4.7917 4.7917 5.0378 5.0378 8.2381 8.2381 8.5886 8.5886 8.9958 8.9958 9.3050 9.3050 k = 0.5000-0.8690-1.1495 ( 3308 PWs) bands (ev): -4.7973 -4.7973 -4.6906 -4.6906 -4.5667 -4.5667 -3.1920 -3.1920 -2.9885 -2.9885 0.9856 0.9856 1.6744 1.6744 1.7508 1.7508 2.8400 2.8400 3.1035 3.1035 3.6458 3.6458 3.9908 3.9908 4.8716 4.8716 5.0389 5.0389 8.1880 8.1880 8.5820 8.5820 9.0053 9.0053 9.4200 9.4200 k = 0.5000-0.8527-1.1771 ( 3310 PWs) bands (ev): -4.7766 -4.7766 -4.6760 -4.6760 -4.5481 -4.5481 -3.2034 -3.2034 -3.0247 -3.0247 1.0112 1.0112 1.6448 1.6448 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 9.0019 9.0019 9.5139 9.5139 k = 0.5000-0.8363-1.2046 ( 3312 PWs) bands (ev): -4.7559 -4.7559 -4.6626 -4.6626 -4.5305 -4.5305 -3.2143 -3.2143 -3.0602 -3.0602 1.0362 1.0362 1.6231 1.6231 1.7069 1.7069 2.7238 2.7238 3.0692 3.0692 3.5034 3.5034 4.0416 4.0416 5.0283 5.0283 5.0702 5.0702 8.0441 8.0441 8.5041 8.5041 8.9915 8.9915 9.5478 9.5478 k = 0.5000-0.8200-1.2321 ( 3310 PWs) bands (ev): -4.7352 -4.7352 -4.6510 -4.6510 -4.5144 -4.5144 -3.2244 -3.2244 -3.0942 -3.0942 1.0602 1.0602 1.6098 1.6098 1.6934 1.6934 2.6378 2.6378 3.0790 3.0790 3.4262 3.4262 4.0748 4.0748 5.0775 5.0775 5.1231 5.1231 7.9611 7.9611 8.4394 8.4394 8.9775 8.9775 9.5737 9.5737 k = 0.5000-0.8036-1.2597 ( 3302 PWs) bands (ev): -4.7149 -4.7149 -4.6415 -4.6415 -4.5003 -4.5003 -3.2333 -3.2333 -3.1258 -3.1258 1.0832 1.0832 1.6051 1.6051 1.6853 1.6853 2.5475 2.5475 3.0866 3.0866 3.3561 3.3561 4.1109 4.1109 5.1063 5.1063 5.1989 5.1989 7.8753 7.8753 8.3630 8.3630 8.9617 8.9617 9.5945 9.5945 k = 0.5000-0.7873-1.2872 ( 3304 PWs) bands (ev): -4.6954 -4.6954 -4.6346 -4.6346 -4.4890 -4.4890 -3.2405 -3.2405 -3.1539 -3.1539 1.1051 1.1051 1.6091 1.6091 1.6826 1.6826 2.4574 2.4574 3.0743 3.0743 3.3088 3.3088 4.1493 4.1493 5.1350 5.1350 5.2759 5.2759 7.7888 7.7888 8.2789 8.2789 8.9448 8.9448 9.6086 9.6086 k = 0.5000-0.7709-1.3147 ( 3306 PWs) bands (ev): -4.6771 -4.6771 -4.6307 -4.6307 -4.4809 -4.4809 -3.2455 -3.2455 -3.1777 -3.1777 1.1262 1.1262 1.6214 1.6214 1.6849 1.6849 2.3696 2.3696 3.0282 3.0282 3.2979 3.2979 4.1893 4.1893 5.1646 5.1646 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): -4.6608 -4.6608 -4.6301 -4.6301 -4.4763 -4.4763 -3.2480 -3.2480 -3.1959 -3.1959 1.1470 1.1470 1.6411 1.6411 1.6920 1.6920 2.2859 2.2859 2.9567 2.9567 3.3151 3.3151 4.2308 4.2308 5.1944 5.1944 5.4244 5.4244 7.6208 7.6208 8.0995 8.0995 8.9076 8.9076 9.6169 9.6169 k = 0.5000-0.7382-1.3698 ( 3300 PWs) bands (ev): -4.6488 -4.6488 -4.6322 -4.6322 -4.4752 -4.4752 -3.2474 -3.2474 -3.2076 -3.2076 1.1683 1.1683 1.6667 1.6667 1.7040 1.7040 2.2074 2.2074 2.8744 2.8744 3.3466 3.3466 4.2734 4.2734 5.2237 5.2237 5.4944 5.4944 7.5421 7.5421 8.0089 8.0089 8.8871 8.8871 9.6124 9.6124 k = 0.5000-0.7218-1.3973 ( 3302 PWs) bands (ev): -4.6479 -4.6479 -4.6317 -4.6317 -4.4767 -4.4767 -3.2435 -3.2435 -3.2122 -3.2122 1.1906 1.1906 1.6946 1.6946 1.7221 1.7221 2.1358 2.1358 2.7886 2.7886 3.3852 3.3852 4.3170 4.3170 5.2515 5.2515 5.5605 5.5605 7.4688 7.4688 7.9200 7.9200 8.8652 8.8652 9.6032 9.6032 k = 0.5000-0.7055-1.4249 ( 3304 PWs) bands (ev): -4.6588 -4.6588 -4.6306 -4.6306 -4.4790 -4.4790 -3.2357 -3.2357 -3.2092 -3.2092 1.2148 1.2148 1.7172 1.7172 1.7512 1.7512 2.0734 2.0734 2.7030 2.7030 3.4279 3.4279 4.3613 4.3613 5.2769 5.2769 5.6219 5.6219 7.4023 7.4023 7.8344 7.8344 8.8416 8.8416 9.5898 9.5898 k = 0.8235-0.6380-1.3010 ( 3304 PWs) bands (ev): -4.6588 -4.6588 -4.6306 -4.6306 -4.4790 -4.4790 -3.2357 -3.2357 -3.2092 -3.2092 1.2148 1.2148 1.7172 1.7172 1.7512 1.7512 2.0734 2.0734 2.7030 2.7030 3.4279 3.4279 4.3613 4.3613 5.2769 5.2769 5.6219 5.6219 7.4023 7.4023 7.8344 7.8344 8.8416 8.8416 9.5898 9.5898 k = 0.8168-0.6226-1.2726 ( 3298 PWs) bands (ev): -4.6764 -4.6764 -4.6376 -4.6376 -4.4797 -4.4797 -3.2233 -3.2233 -3.1983 -3.1983 1.2421 1.2421 1.7312 1.7312 1.7914 1.7914 2.0225 2.0225 2.6169 2.6169 3.4750 3.4750 4.4076 4.4076 5.2997 5.2997 5.6793 5.6793 7.3424 7.3424 7.7509 7.7509 8.8156 8.8156 9.5720 9.5720 k = 0.8101-0.6071-1.2442 ( 3302 PWs) bands (ev): -4.6994 -4.6994 -4.6557 -4.6557 -4.4770 -4.4770 -3.2061 -3.2061 -3.1795 -3.1795 1.2723 1.2723 1.7340 1.7340 1.8363 1.8363 1.9916 1.9916 2.5350 2.5350 3.5242 3.5242 4.4543 4.4543 5.3179 5.3179 5.7295 5.7295 7.2929 7.2929 7.6739 7.6739 8.7879 8.7879 9.5505 9.5505 k = 0.8033-0.5916-1.2158 ( 3296 PWs) bands (ev): -4.7273 -4.7273 -4.6847 -4.6847 -4.4709 -4.4709 -3.1846 -3.1846 -3.1530 -3.1530 1.3055 1.3055 1.7220 1.7220 1.8828 1.8828 1.9861 1.9861 2.4591 2.4591 3.5751 3.5751 4.5013 4.5013 5.3305 5.3305 5.7712 5.7712 7.2552 7.2552 7.6045 7.6045 8.7583 8.7583 9.5256 9.5256 k = 0.7966-0.5762-1.1875 ( 3304 PWs) bands (ev): -4.7599 -4.7599 -4.7230 -4.7230 -4.4626 -4.4626 -3.1593 -3.1593 -3.1189 -3.1189 1.3416 1.3416 1.6977 1.6977 1.9276 1.9276 2.0041 2.0041 2.3920 2.3920 3.6273 3.6273 4.5483 4.5483 5.3366 5.3366 5.8033 5.8033 7.2306 7.2306 7.5442 7.5442 8.7270 8.7270 9.4976 9.4976 k = 0.7898-0.5607-1.1591 ( 3306 PWs) bands (ev): -4.7968 -4.7968 -4.7685 -4.7685 -4.4535 -4.4535 -3.1306 -3.1306 -3.0777 -3.0777 1.3804 1.3804 1.6680 1.6680 1.9663 1.9663 2.0388 2.0388 2.3388 2.3388 3.6806 3.6806 4.5951 4.5951 5.3355 5.3355 5.8249 5.8249 7.2198 7.2198 7.4943 7.4943 8.6940 8.6940 9.4667 9.4667 k = 0.7831-0.5452-1.1307 ( 3306 PWs) bands (ev): -4.8377 -4.8377 -4.8196 -4.8196 -4.4445 -4.4445 -3.0989 -3.0989 -3.0301 -3.0301 1.4210 1.4210 1.6389 1.6389 1.9925 1.9925 2.0836 2.0836 2.3075 2.3075 3.7346 3.7346 4.6414 4.6414 5.3268 5.3268 5.8356 5.8356 7.2229 7.2229 7.4558 7.4558 8.6595 8.6595 9.4331 9.4331 k = 0.7764-0.5298-1.1023 ( 3304 PWs) bands (ev): -4.8826 -4.8826 -4.8745 -4.8745 -4.4363 -4.4363 -3.0646 -3.0646 -2.9767 -2.9767 1.4616 1.4616 1.6142 1.6142 1.9989 1.9989 2.1349 2.1349 2.3069 2.3069 3.7891 3.7891 4.6870 4.6870 5.3106 5.3106 5.8356 5.8356 7.2392 7.2392 7.4297 7.4297 8.6236 8.6236 9.3971 9.3971 k = 0.7696-0.5143-1.0739 ( 3306 PWs) bands (ev): -4.9364 -4.9364 -4.9270 -4.9270 -4.4292 -4.4292 -3.0281 -3.0281 -2.9183 -2.9183 1.4984 1.4984 1.5982 1.5982 1.9873 1.9873 2.1915 2.1915 2.3362 2.3362 3.8439 3.8439 4.7314 4.7314 5.2874 5.2874 5.8256 5.8256 7.2671 7.2671 7.4165 7.4165 8.5865 8.5865 9.3588 9.3588 k = 0.7629-0.4989-1.0455 ( 3308 PWs) bands (ev): -4.9975 -4.9975 -4.9773 -4.9773 -4.4235 -4.4235 -2.9900 -2.9900 -2.8554 -2.8554 1.5223 1.5223 1.5981 1.5981 1.9694 1.9694 2.2528 2.2528 2.3856 2.3856 3.8989 3.8989 4.7741 4.7741 5.2580 5.2580 5.8067 5.8067 7.3044 7.3044 7.4169 7.4169 8.5484 8.5484 9.3185 9.3185 k = 0.7561-0.4834-1.0171 ( 3316 PWs) bands (ev): -5.0611 -5.0611 -5.0291 -5.0291 -4.4195 -4.4195 -2.9506 -2.9506 -2.7884 -2.7884 1.5289 1.5289 1.6153 1.6153 1.9576 1.9576 2.3184 2.3184 2.4466 2.4466 3.9536 3.9536 4.8144 4.8144 5.2239 5.2239 5.7805 5.7805 7.3478 7.3478 7.4319 7.4319 8.5096 8.5096 9.2765 9.2765 k = 0.7494-0.4679-0.9887 ( 3312 PWs) bands (ev): -5.1262 -5.1262 -5.0825 -5.0825 -4.4173 -4.4173 -2.9104 -2.9104 -2.7179 -2.7179 1.5293 1.5293 1.6343 1.6343 1.9609 1.9609 2.3876 2.3876 2.5145 2.5145 4.0078 4.0078 4.8508 4.8508 5.1875 5.1875 5.7486 5.7486 7.3930 7.3930 7.4628 7.4628 8.4705 8.4705 9.2330 9.2330 k = 0.7427-0.4525-0.9603 ( 3312 PWs) bands (ev): -5.1921 -5.1921 -5.1373 -5.1373 -4.4168 -4.4168 -2.8700 -2.8700 -2.6442 -2.6442 1.5312 1.5312 1.6457 1.6457 1.9839 1.9839 2.4602 2.4602 2.5871 2.5871 4.0613 4.0613 4.8808 4.8808 5.1523 5.1523 5.7125 5.7125 7.4371 7.4371 7.5096 7.5096 8.4316 8.4316 9.1883 9.1883 k = 0.7359-0.4370-0.9319 ( 3310 PWs) bands (ev): -5.2585 -5.2585 -5.1929 -5.1929 -4.4183 -4.4183 -2.8298 -2.8298 -2.5676 -2.5676 1.5363 1.5363 1.6503 1.6503 2.0253 2.0253 2.5355 2.5355 2.6631 2.6631 4.1137 4.1137 4.8995 4.8995 5.1240 5.1240 5.6738 5.6738 7.4820 7.4820 7.5672 7.5672 8.3935 8.3935 9.1427 9.1427 k = 0.7292-0.4215-0.9035 ( 3300 PWs) bands (ev): -5.3250 -5.3250 -5.2493 -5.2493 -4.4216 -4.4216 -2.7902 -2.7902 -2.4885 -2.4885 1.5439 1.5439 1.6539 1.6539 2.0806 2.0806 2.6134 2.6134 2.7418 2.7418 4.1647 4.1647 4.8999 4.8999 5.1106 5.1106 5.6341 5.6341 7.5300 7.5300 7.6301 7.6301 8.3570 8.3570 9.0965 9.0965 k = 0.7224-0.4061-0.8751 ( 3296 PWs) bands (ev): -5.3913 -5.3913 -5.3060 -5.3060 -4.4267 -4.4267 -2.7516 -2.7516 -2.4072 -2.4072 1.5528 1.5528 1.6625 1.6625 2.1452 2.1452 2.6933 2.6933 2.8229 2.8229 4.2137 4.2137 4.8796 4.8796 5.1154 5.1154 5.5948 5.5948 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): -5.4571 -5.4571 -5.3627 -5.3627 -4.4336 -4.4336 -2.7144 -2.7144 -2.3240 -2.3240 1.5620 1.5620 1.6802 1.6802 2.2162 2.2162 2.7750 2.7750 2.9060 2.9060 4.2602 4.2602 4.8448 4.8448 5.1330 5.1330 5.5571 5.5571 7.6344 7.6344 7.7573 7.7573 8.2946 8.2946 9.0037 9.0037 k = 0.7089-0.3751-0.8183 ( 3298 PWs) bands (ev): -5.5222 -5.5222 -5.4194 -5.4194 -4.4423 -4.4423 -2.6790 -2.6790 -2.2391 -2.2391 1.5721 1.5721 1.7085 1.7085 2.2915 2.2915 2.8581 2.8581 2.9911 2.9911 4.3036 4.3036 4.8033 4.8033 5.1566 5.1566 5.5223 5.5223 7.6873 7.6873 7.8163 7.8163 8.2730 8.2730 8.9577 8.9577 k = 0.7022-0.3597-0.7899 ( 3294 PWs) bands (ev): -5.5865 -5.5865 -5.4757 -5.4757 -4.4525 -4.4525 -2.6457 -2.6457 -2.1529 -2.1529 1.5851 1.5851 1.7464 1.7464 2.3694 2.3694 2.9422 2.9422 3.0779 3.0779 4.3429 4.3429 4.7601 4.7601 5.1823 5.1823 5.4916 5.4916 7.7356 7.7356 7.8700 7.8700 8.2620 8.2620 8.9127 8.9127 k = 0.6955-0.3442-0.7615 ( 3296 PWs) bands (ev): -5.6497 -5.6497 -5.5315 -5.5315 -4.4643 -4.4643 -2.6147 -2.6147 -2.0654 -2.0654 1.6027 1.6027 1.7930 1.7930 2.4490 2.4490 3.0271 3.0271 3.1662 3.1662 4.3771 4.3771 4.7188 4.7188 5.2080 5.2080 5.4661 5.4661 7.7730 7.7730 7.9191 7.9191 8.2645 8.2645 8.8690 8.8690 k = 0.6887-0.3288-0.7331 ( 3292 PWs) bands (ev): -5.7116 -5.7116 -5.5865 -5.5865 -4.4774 -4.4774 -2.5862 -2.5862 -1.9771 -1.9771 1.6262 1.6262 1.8473 1.8473 2.5290 2.5290 3.1125 3.1125 3.2557 3.2557 4.4042 4.4042 4.6822 4.6822 5.2325 5.2325 5.4470 5.4470 7.7932 7.7932 7.9671 7.9671 8.2808 8.2808 8.8270 8.8270 k = 0.6820-0.3133-0.7047 ( 3298 PWs) bands (ev): -5.7722 -5.7722 -5.6406 -5.6406 -4.4917 -4.4917 -2.5605 -2.5605 -1.8881 -1.8881 1.6565 1.6565 1.9087 1.9087 2.6086 2.6086 3.1981 3.1981 3.3461 3.3461 4.4222 4.4222 4.6538 4.6538 5.2554 5.2554 5.4353 5.4353 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): -5.8313 -5.8313 -5.6937 -5.6937 -4.5072 -4.5072 -2.5376 -2.5376 -1.7987 -1.7987 1.6941 1.6941 1.9766 1.9766 2.6867 2.6867 3.2836 3.2836 3.4368 3.4368 4.4291 4.4291 4.6364 4.6364 5.2765 5.2765 5.4314 5.4314 7.7815 7.7815 8.0615 8.0615 8.3399 8.3399 8.7503 8.7503 k = 0.6685-0.2824-0.6479 ( 3290 PWs) bands (ev): -5.8888 -5.8888 -5.7456 -5.7456 -4.5235 -4.5235 -2.5175 -2.5175 -1.7091 -1.7091 1.7392 1.7392 2.0508 2.0508 2.7624 2.7624 3.3688 3.3688 3.5272 3.5272 4.4257 4.4257 4.6306 4.6306 5.2962 5.2962 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): -5.9446 -5.9446 -5.7962 -5.7962 -4.5407 -4.5407 -2.5002 -2.5002 -1.6197 -1.6197 1.7920 1.7920 2.1309 2.1309 2.8346 2.8346 3.4533 3.4533 3.6162 3.6162 4.4164 4.4164 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): -5.9986 -5.9986 -5.8454 -5.8454 -4.5584 -4.5584 -2.4858 -2.4858 -1.5307 -1.5307 1.8525 1.8525 2.2166 2.2166 2.9024 2.9024 3.5368 3.5368 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): -6.0508 -6.0508 -5.8931 -5.8931 -4.5766 -4.5766 -2.4740 -2.4740 -1.4425 -1.4425 1.9205 1.9205 2.3075 2.3075 2.9647 2.9647 3.6188 3.6188 3.7839 3.7839 4.4037 4.4037 4.6532 4.6532 5.3563 5.3563 5.4886 5.4886 7.6647 7.6647 8.1485 8.1485 8.4294 8.4294 8.6277 8.6277 k = 0.6415-0.2205-0.5344 ( 3288 PWs) bands (ev): -6.1010 -6.1010 -5.9391 -5.9391 -4.5952 -4.5952 -2.4647 -2.4647 -1.3551 -1.3551 1.9959 1.9959 2.4034 2.4034 3.0208 3.0208 3.6984 3.6984 3.8584 3.8584 4.4104 4.4104 4.6660 4.6660 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): -6.1493 -6.1493 -5.9835 -5.9835 -4.6139 -4.6139 -2.4578 -2.4578 -1.2691 -1.2691 2.0784 2.0784 2.5041 2.5041 3.0699 3.0699 3.7748 3.7748 3.9234 3.9234 4.4309 4.4309 4.6803 4.6803 5.4040 5.4040 5.5524 5.5524 7.5958 7.5958 8.1095 8.1095 8.3742 8.3742 8.5693 8.5693 k = 0.6281-0.1896-0.4776 ( 3294 PWs) bands (ev): -6.1955 -6.1955 -6.0261 -6.0261 -4.6326 -4.6326 -2.4531 -2.4531 -1.1847 -1.1847 2.1678 2.1678 2.6091 2.6091 3.1117 3.1117 3.8462 3.8462 3.9785 3.9785 4.4671 4.4671 4.6963 4.6963 5.4308 5.4308 5.5925 5.5925 7.5617 7.5617 8.0707 8.0707 8.3115 8.3115 8.5275 8.5275 k = 0.6213-0.1741-0.4492 ( 3292 PWs) bands (ev): -6.2395 -6.2395 -6.0669 -6.0669 -4.6511 -4.6511 -2.4503 -2.4503 -1.1021 -1.1021 2.2638 2.2638 2.7182 2.7182 3.1459 3.1459 3.9101 3.9101 4.0263 4.0263 4.5175 4.5175 4.7147 4.7147 5.4598 5.4598 5.6383 5.6383 7.5283 7.5283 8.0184 8.0184 8.2311 8.2311 8.4737 8.4737 k = 0.6146-0.1586-0.4208 ( 3288 PWs) bands (ev): -6.2815 -6.2815 -6.1058 -6.1058 -4.6694 -4.6694 -2.4492 -2.4492 -1.0218 -1.0218 2.3659 2.3659 2.8310 2.8310 3.1727 3.1727 3.9628 3.9628 4.0727 4.0727 4.5776 4.5776 4.7363 4.7363 5.4920 5.4920 5.6894 5.6894 7.4958 7.4958 7.9503 7.9503 8.1385 8.1385 8.4123 8.4123 k = 0.6078-0.1432-0.3924 ( 3294 PWs) bands (ev): -6.3212 -6.3212 -6.1427 -6.1427 -4.6874 -4.6874 -2.4495 -2.4495 -0.9440 -0.9440 2.4738 2.4738 2.9471 2.9471 3.1928 3.1928 4.0021 4.0021 4.1229 4.1229 4.6404 4.6404 4.7631 4.7631 5.5282 5.5282 5.7457 5.7457 7.4641 7.4641 7.8636 7.8636 8.0399 8.0399 8.3491 8.3491 k = 0.6011-0.1277-0.3640 ( 3296 PWs) bands (ev): -6.3587 -6.3587 -6.1776 -6.1776 -4.7048 -4.7048 -2.4511 -2.4511 -0.8690 -0.8690 2.5868 2.5868 3.0662 3.0662 3.2069 3.2069 4.0309 4.0309 4.1765 4.1765 4.6972 4.6972 4.7991 4.7991 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): -6.3939 -6.3939 -6.2105 -6.2105 -4.7216 -4.7216 -2.4537 -2.4537 -0.7972 -0.7972 2.7043 2.7043 3.1865 3.1865 3.2174 3.2174 4.0536 4.0536 4.2310 4.2310 4.7406 4.7406 4.8470 4.8470 5.6173 5.6173 5.8709 5.8709 7.4012 7.4012 7.6376 7.6376 7.8370 7.8370 8.2339 8.2339 k = 0.5876-0.0968-0.3072 ( 3302 PWs) bands (ev): -6.4268 -6.4268 -6.2412 -6.2412 -4.7377 -4.7377 -2.4571 -2.4571 -0.7289 -0.7289 2.8252 2.8252 3.2210 3.2210 3.3125 3.3125 4.0732 4.0732 4.2844 4.2844 4.7724 4.7724 4.9018 4.9018 5.6715 5.6715 5.9385 5.9385 7.3635 7.3635 7.5135 7.5135 7.7333 7.7333 8.1843 8.1843 k = 0.5809-0.0813-0.2788 ( 3304 PWs) bands (ev): -6.4574 -6.4574 -6.2699 -6.2699 -4.7529 -4.7529 -2.4610 -2.4610 -0.6643 -0.6643 2.9470 2.9470 3.2269 3.2269 3.4373 3.4373 4.0913 4.0913 4.3355 4.3355 4.7980 4.7980 4.9560 4.9560 5.7314 5.7314 6.0079 6.0079 7.2983 7.2983 7.4114 7.4114 7.6295 7.6295 8.1393 8.1393 k = 0.5741-0.0659-0.2504 ( 3300 PWs) bands (ev): -6.4856 -6.4856 -6.2963 -6.2963 -4.7673 -4.7673 -2.4654 -2.4654 -0.6038 -0.6038 3.0619 3.0619 3.2403 3.2403 3.5631 3.5631 4.1085 4.1085 4.3839 4.3839 4.8203 4.8203 5.0056 5.0056 5.7944 5.7944 6.0779 6.0779 7.1854 7.1854 7.3527 7.3527 7.5310 7.5310 8.0978 8.0978 k = 0.5674-0.0504-0.2220 ( 3302 PWs) bands (ev): -6.5114 -6.5114 -6.3206 -6.3206 -4.7806 -4.7806 -2.4700 -2.4700 -0.5476 -0.5476 3.1409 3.1409 3.2906 3.2906 3.6889 3.6889 4.1252 4.1252 4.4293 4.4293 4.8403 4.8403 5.0499 5.0499 5.8553 5.8553 6.1466 6.1466 7.0579 7.0579 7.2993 7.2993 7.4510 7.4510 8.0584 8.0584 k = 0.5607-0.0349-0.1936 ( 3306 PWs) bands (ev): -6.5349 -6.5349 -6.3426 -6.3426 -4.7929 -4.7929 -2.4746 -2.4746 -0.4960 -0.4960 3.1651 3.1651 3.3966 3.3966 3.8136 3.8136 4.1414 4.1414 4.4714 4.4714 4.8585 4.8585 5.0897 5.0897 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): -6.5559 -6.5559 -6.3624 -6.3624 -4.8041 -4.8041 -2.4791 -2.4791 -0.4492 -0.4492 3.1679 3.1679 3.5245 3.5245 3.9360 3.9360 4.1571 4.1571 4.5099 4.5099 4.8750 4.8750 5.1263 5.1263 5.9372 5.9372 6.2639 6.2639 6.8388 6.8388 7.1445 7.1445 7.3823 7.3823 7.9807 7.9807 k = 0.5472-0.0040-0.1368 ( 3308 PWs) bands (ev): -6.5744 -6.5744 -6.3798 -6.3798 -4.8141 -4.8141 -2.4833 -2.4833 -0.4074 -0.4074 3.1649 3.1649 3.6574 3.6574 4.0542 4.0542 4.1730 4.1730 4.5445 4.5445 4.8899 4.8899 5.1618 5.1618 5.9352 5.9352 6.2976 6.2976 6.7716 6.7716 7.0742 7.0742 7.3753 7.3753 7.9394 7.9394 k = 0.5404 0.0115-0.1084 ( 3316 PWs) bands (ev): -6.5906 -6.5906 -6.3950 -6.3950 -4.8229 -4.8229 -2.4873 -2.4873 -0.3709 -0.3709 3.1602 3.1602 3.7898 3.7898 4.1566 4.1566 4.1992 4.1992 4.5745 4.5745 4.9032 4.9032 5.1982 5.1982 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): -6.6042 -6.6042 -6.4079 -6.4079 -4.8304 -4.8304 -2.4908 -2.4908 -0.3396 -0.3396 3.1552 3.1552 3.9171 3.9171 4.1890 4.1890 4.2888 4.2888 4.5994 4.5994 4.9147 4.9147 5.2372 5.2372 5.8148 5.8148 6.2837 6.2837 6.7154 6.7154 7.0466 7.0466 7.3867 7.3867 7.8441 7.8441 k = 0.5270 0.0424-0.0517 ( 3318 PWs) bands (ev): -6.6154 -6.6154 -6.4185 -6.4185 -4.8366 -4.8366 -2.4938 -2.4938 -0.3139 -0.3139 3.1505 3.1505 4.0344 4.0344 4.2011 4.2011 4.3916 4.3916 4.6189 4.6189 4.9237 4.9237 5.2796 5.2796 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): -6.6241 -6.6241 -6.4267 -6.4267 -4.8414 -4.8414 -2.4961 -2.4961 -0.2938 -0.2938 3.1465 3.1465 4.1352 4.1352 4.2097 4.2097 4.4901 4.4901 4.6327 4.6327 4.9293 4.9293 5.3246 5.3246 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): -6.6304 -6.6304 -6.4326 -6.4326 -4.8449 -4.8449 -2.4979 -2.4979 -0.2794 -0.2794 3.1435 3.1435 4.2107 4.2107 4.2177 4.2177 4.5800 4.5800 4.6414 4.6414 4.9300 4.9300 5.3678 5.3678 5.5051 5.5051 6.1207 6.1207 6.6927 6.6927 7.2669 7.2669 7.4363 7.4363 7.6535 7.6535 k = 0.5067 0.0888 0.0335 ( 3330 PWs) bands (ev): -6.6341 -6.6341 -6.4361 -6.4361 -4.8470 -4.8470 -2.4989 -2.4989 -0.2707 -0.2707 3.1417 3.1417 4.2191 4.2191 4.2615 4.2615 4.6452 4.6452 4.6512 4.6512 4.9258 4.9258 5.4010 5.4010 5.4310 5.4310 6.0748 6.0748 6.6928 6.6928 7.3495 7.3495 7.4553 7.4553 7.5791 7.5791 k = 0.5000 0.1042 0.0619 ( 3328 PWs) bands (ev): -6.6354 -6.6354 -6.4373 -6.4373 -4.8477 -4.8477 -2.4993 -2.4993 -0.2678 -0.2678 3.1410 3.1410 4.2204 4.2204 4.2779 4.2779 4.6469 4.6469 4.6795 4.6795 4.9222 4.9222 5.4026 5.4026 5.4141 5.4141 6.0574 6.0574 6.6931 6.6931 7.3892 7.3892 7.4799 7.4799 7.5248 7.5248 k = 0.5000 0.1042 0.0619 ( 3328 PWs) bands (ev): -6.6354 -6.6354 -6.4373 -6.4373 -4.8477 -4.8477 -2.4993 -2.4993 -0.2678 -0.2678 3.1410 3.1410 4.2204 4.2204 4.2779 4.2779 4.6469 4.6469 4.6795 4.6795 4.9222 4.9222 5.4026 5.4026 5.4141 5.4141 6.0574 6.0574 6.6931 6.6931 7.3892 7.3892 7.4799 7.4799 7.5248 7.5248 k = 0.4688 0.0977 0.0581 ( 3334 PWs) bands (ev): -6.6395 -6.6395 -6.4317 -6.4317 -4.8510 -4.8510 -2.4943 -2.4943 -0.2732 -0.2732 3.1460 3.1460 4.2213 4.2213 4.2755 4.2755 4.6473 4.6473 4.6816 4.6816 4.9208 4.9208 5.3966 5.3966 5.4160 5.4160 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): -6.6505 -6.6505 -6.4162 -6.4162 -4.8610 -4.8610 -2.4794 -2.4794 -0.2894 -0.2894 3.1608 3.1608 4.2241 4.2241 4.2685 4.2685 4.6484 4.6484 4.6877 4.6877 4.9165 4.9165 5.3793 5.3793 5.4215 5.4215 6.0768 6.0768 6.6821 6.6821 7.3621 7.3621 7.5027 7.5027 7.5045 7.5045 k = 0.4062 0.0847 0.0503 ( 3340 PWs) bands (ev): -6.6659 -6.6659 -6.3935 -6.3935 -4.8773 -4.8773 -2.4551 -2.4551 -0.3158 -0.3158 3.1849 3.1849 4.2284 4.2284 4.2578 4.2578 4.6502 4.6502 4.6972 4.6972 4.9097 4.9097 5.3520 5.3520 5.4305 5.4305 6.0991 6.0991 6.6691 6.6691 7.3366 7.3366 7.4774 7.4774 7.5266 7.5266 k = 0.3750 0.0782 0.0464 ( 3337 PWs) bands (ev): -6.6835 -6.6835 -6.3659 -6.3659 -4.8991 -4.8991 -2.4219 -2.4219 -0.3518 -0.3518 3.2176 3.2176 4.2313 4.2313 4.2467 4.2467 4.6528 4.6528 4.7092 4.7092 4.9007 4.9007 5.3168 5.3168 5.4423 5.4423 6.1275 6.1275 6.6524 6.6524 7.3071 7.3071 7.4456 7.4456 7.5507 7.5507 k = 0.3438 0.0717 0.0426 ( 3322 PWs) bands (ev): -6.7016 -6.7016 -6.3351 -6.3351 -4.9259 -4.9259 -2.3808 -2.3808 -0.3964 -0.3964 3.2579 3.2579 4.2199 4.2199 4.2491 4.2491 4.6561 4.6561 4.7227 4.7227 4.8900 4.8900 5.2755 5.2755 5.4565 5.4565 6.1601 6.1601 6.6331 6.6331 7.2745 7.2745 7.4094 7.4094 7.5758 7.5758 k = 0.3125 0.0651 0.0387 ( 3328 PWs) bands (ev): -6.7194 -6.7194 -6.3022 -6.3022 -4.9565 -4.9565 -2.3326 -2.3326 -0.4484 -0.4484 3.3049 3.3049 4.2001 4.2001 4.2597 4.2597 4.6602 4.6602 4.7366 4.7366 4.8778 4.8778 5.2300 5.2300 5.4725 5.4725 6.1951 6.1951 6.6127 6.6127 7.2392 7.2392 7.3709 7.3709 7.6010 7.6010 k = 0.2812 0.0586 0.0348 ( 3319 PWs) bands (ev): -6.7362 -6.7362 -6.2683 -6.2683 -4.9901 -4.9901 -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 4.8646 4.8646 5.1821 5.1821 5.4895 5.4895 6.2308 6.2308 6.5928 6.5928 7.2016 7.2016 7.3318 7.3318 7.6257 7.6257 k = 0.2500 0.0521 0.0310 ( 3317 PWs) bands (ev): -6.7518 -6.7518 -6.2339 -6.2339 -5.0256 -5.0256 -2.2198 -2.2198 -0.5698 -0.5698 3.4136 3.4136 4.1522 4.1522 4.2906 4.2906 4.6705 4.6705 4.7599 4.7599 4.8508 4.8508 5.1339 5.1339 5.5070 5.5070 6.2653 6.2653 6.5755 6.5755 7.1622 7.1622 7.2933 7.2933 7.6493 7.6493 k = 0.2188 0.0456 0.0271 ( 3311 PWs) bands (ev): -6.7659 -6.7659 -6.1999 -6.1999 -5.0617 -5.0617 -2.1578 -2.1578 -0.6360 -0.6360 3.4728 3.4728 4.1252 4.1252 4.3106 4.3106 4.6768 4.6768 4.7655 4.7655 4.8367 4.8367 5.0878 5.0878 5.5243 5.5243 6.2964 6.2964 6.5632 6.5632 7.1214 7.1214 7.2566 7.2566 7.6713 7.6713 k = 0.1875 0.0391 0.0232 ( 3302 PWs) bands (ev): -6.7783 -6.7783 -6.1670 -6.1670 -5.0973 -5.0973 -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 4.8224 4.8224 5.0469 5.0469 5.5409 5.5409 6.3212 6.3212 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): -6.7890 -6.7890 -6.1363 -6.1363 -5.1311 -5.1311 -2.0310 -2.0310 -0.7707 -0.7707 3.5947 3.5947 4.0653 4.0653 4.3607 4.3607 4.6915 4.6915 4.7511 4.7511 4.8083 4.8083 5.0146 5.0146 5.5562 5.5562 6.3375 6.3375 6.5648 6.5648 7.0381 7.0381 7.1926 7.1926 7.7087 7.7087 k = 0.1250 0.0261 0.0155 ( 3299 PWs) bands (ev): -6.7978 -6.7978 -6.1087 -6.1087 -5.1617 -5.1617 -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 4.9927 4.9927 5.5695 5.5695 6.3453 6.3453 6.5808 6.5808 6.9973 6.9973 7.1668 7.1668 7.7234 7.7234 k = 0.0938 0.0195 0.0116 ( 3299 PWs) bands (ev): -6.8047 -6.8047 -6.0854 -6.0854 -5.1876 -5.1876 -1.9165 -1.9165 -0.8910 -0.8910 3.7134 3.7134 3.9964 3.9964 4.4255 4.4255 4.6913 4.6913 4.7090 4.7090 4.7810 4.7810 4.9804 4.9804 5.5805 5.5805 6.3470 6.3470 6.6035 6.6035 6.9589 6.9589 7.1460 7.1460 7.7351 7.7351 k = 0.0625 0.0130 0.0077 ( 3299 PWs) bands (ev): -6.8097 -6.8097 -6.0675 -6.0675 -5.2074 -5.2074 -1.8725 -1.8725 -0.9370 -0.9370 3.7692 3.7692 3.9578 3.9578 4.4630 4.4630 4.6497 4.6497 4.7186 4.7186 4.7682 4.7682 4.9745 4.9745 5.5887 5.5887 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 -5.2199 -5.2199 -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 4.7567 4.7567 4.9722 4.9722 5.5937 5.5937 6.3442 6.3442 6.6472 6.6472 6.9012 6.9012 7.1215 7.1215 7.7487 7.7487 k = 0.0000 0.0000 0.0000 ( 3293 PWs) bands (ev): -6.8137 -6.8137 -6.0525 -6.0525 -5.2241 -5.2241 -1.8332 -1.8332 -0.9779 -0.9779 3.8693 3.8693 3.8720 3.8720 4.5276 4.5276 4.5799 4.5799 4.7339 4.7339 4.7503 4.7503 4.9716 4.9716 5.5954 5.5954 6.3435 6.3435 6.6549 6.6549 6.8921 6.8921 7.1184 7.1184 7.7504 7.7504 k = 0.0000 0.0000 0.0000 ( 3293 PWs) bands (ev): -6.8137 -6.8137 -6.0525 -6.0525 -5.2241 -5.2241 -1.8332 -1.8332 -0.9779 -0.9779 3.8693 3.8693 3.8720 3.8720 4.5276 4.5276 4.5799 4.5799 4.7339 4.7339 4.7503 4.7503 4.9716 4.9716 5.5954 5.5954 6.3435 6.3435 6.6549 6.6549 6.8921 6.8921 7.1184 7.1184 7.7504 7.7504 k = 0.0068-0.0155-0.0285 ( 3307 PWs) bands (ev): -6.8124 -6.8124 -6.0513 -6.0513 -5.2233 -5.2233 -1.8336 -1.8336 -0.9790 -0.9790 3.8455 3.8455 3.8726 3.8726 4.5140 4.5140 4.5674 4.5674 4.7564 4.7564 4.7584 4.7584 4.9735 4.9735 5.5758 5.5758 6.3431 6.3431 6.6550 6.6550 6.9084 6.9084 7.1303 7.1303 7.7537 7.7537 k = 0.0135-0.0310-0.0570 ( 3309 PWs) bands (ev): -6.8086 -6.8086 -6.0479 -6.0479 -5.2208 -5.2208 -1.8347 -1.8347 -0.9823 -0.9823 3.7998 3.7998 3.8516 3.8516 4.4847 4.4847 4.5369 4.5369 4.7682 4.7682 4.8119 4.8119 4.9838 4.9838 5.5242 5.5242 6.3325 6.3325 6.6651 6.6651 6.9529 6.9529 7.1638 7.1638 7.7636 7.7636 k = 0.0203-0.0466-0.0855 ( 3307 PWs) bands (ev): -6.8023 -6.8023 -6.0421 -6.0421 -5.2166 -5.2166 -1.8366 -1.8366 -0.9878 -0.9878 3.7374 3.7374 3.8101 3.8101 4.4521 4.4521 4.4970 4.4970 4.7619 4.7619 4.8787 4.8787 5.0122 5.0122 5.4560 5.4560 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 -5.2107 -5.2107 -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 5.0645 5.0645 5.3878 5.3878 6.2542 6.2542 6.7232 6.7232 7.1123 7.1123 7.2701 7.2701 7.8042 7.8042 k = 0.0338-0.0776-0.1425 ( 3291 PWs) bands (ev): -6.7821 -6.7821 -6.0237 -6.0237 -5.2032 -5.2032 -1.8430 -1.8430 -1.0058 -1.0058 3.5809 3.5809 3.6814 3.6814 4.3757 4.3757 4.4024 4.4024 4.6914 4.6914 4.9697 4.9697 5.1388 5.1388 5.3375 5.3375 6.2018 6.2018 6.7517 6.7517 7.2153 7.2153 7.3345 7.3345 7.8356 7.8356 k = 0.0406-0.0931-0.1710 ( 3301 PWs) bands (ev): -6.7683 -6.7683 -6.0111 -6.0111 -5.1941 -5.1941 -1.8476 -1.8476 -1.0185 -1.0185 3.4943 3.4943 3.6019 3.6019 4.3090 4.3090 4.3623 4.3623 4.6435 4.6435 4.9606 4.9606 5.2232 5.2232 5.3242 5.3242 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): -6.7519 -6.7519 -5.9962 -5.9962 -5.1834 -5.1834 -1.8534 -1.8534 -1.0337 -1.0337 3.4056 3.4056 3.5165 3.5165 4.2211 4.2211 4.3243 4.3243 4.5966 4.5966 4.9131 4.9131 5.2935 5.2935 5.3651 5.3651 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 -5.9791 -5.9791 -5.1712 -5.1712 -1.8603 -1.8603 -1.0518 -1.0518 3.3166 3.3166 3.4277 3.4277 4.1172 4.1172 4.2833 4.2833 4.5532 4.5532 4.8420 4.8420 5.3398 5.3398 5.4515 5.4515 6.0650 6.0650 6.8102 6.8102 7.3748 7.3748 7.6534 7.6534 7.9844 7.9844 k = 0.0609-0.1397-0.2565 ( 3309 PWs) bands (ev): -6.7118 -6.7118 -5.9598 -5.9598 -5.1574 -5.1574 -1.8685 -1.8685 -1.0727 -1.0727 3.2287 3.2287 3.3374 3.3374 4.0015 4.0015 4.2374 4.2374 4.5128 4.5128 4.7594 4.7594 5.3817 5.3817 5.5494 5.5494 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): -6.6880 -6.6880 -5.9383 -5.9383 -5.1422 -5.1422 -1.8782 -1.8782 -1.0967 -1.0967 3.1426 3.1426 3.2471 3.2471 3.8780 3.8780 4.1853 4.1853 4.4740 4.4740 4.6719 4.6719 5.4217 5.4217 5.6481 5.6481 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 -5.1256 -5.1256 -1.8895 -1.8895 -1.1239 -1.1239 3.0590 3.0590 3.1583 3.1583 3.7500 3.7500 4.1257 4.1257 4.4354 4.4354 4.5838 4.5838 5.4581 5.4581 5.7439 5.7439 5.9902 5.9902 6.8436 6.8436 7.3642 7.3642 7.8181 7.8181 8.3083 8.3084 k = 0.0812-0.1862-0.3420 ( 3307 PWs) bands (ev): -6.6332 -6.6332 -5.8889 -5.8889 -5.1076 -5.1076 -1.9026 -1.9026 -1.1545 -1.1545 2.9781 2.9781 3.0719 3.0719 3.6200 3.6200 4.0575 4.0575 4.3959 4.3959 4.4978 4.4978 5.4896 5.4896 5.8324 5.8324 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 -5.8611 -5.8611 -5.0883 -5.0883 -1.9177 -1.9177 -1.1885 -1.1885 2.8998 2.8998 2.9892 2.9892 3.4903 3.4903 3.9805 3.9805 4.3541 4.3541 4.4165 4.4165 5.5151 5.5151 5.9006 5.9006 5.9929 5.9929 6.8481 6.8481 7.3293 7.3293 7.7959 7.7959 8.4618 8.4618 k = 0.0947-0.2173-0.3990 ( 3309 PWs) bands (ev): -6.5688 -6.5688 -5.8312 -5.8312 -5.0678 -5.0678 -1.9348 -1.9348 -1.2260 -1.2260 2.8237 2.8237 2.9109 2.9109 3.3625 3.3625 3.8950 3.8950 4.3071 4.3071 4.3430 4.3430 5.5337 5.5337 5.9274 5.9274 6.0416 6.0416 6.8431 6.8431 7.3163 7.3163 7.7697 7.7697 8.5011 8.5011 k = 0.1015-0.2328-0.4275 ( 3307 PWs) bands (ev): -6.5330 -6.5330 -5.7994 -5.7994 -5.0462 -5.0462 -1.9541 -1.9541 -1.2671 -1.2671 2.7495 2.7495 2.8374 2.8374 3.2386 3.2386 3.8024 3.8024 4.2487 4.2487 4.2830 4.2830 5.5446 5.5446 5.9333 5.9333 6.1036 6.1036 6.8346 6.8346 7.3109 7.3109 7.7398 7.7398 8.5392 8.5392 k = 0.1082-0.2483-0.4560 ( 3305 PWs) bands (ev): -6.4949 -6.4949 -5.7657 -5.7657 -5.0235 -5.0235 -1.9758 -1.9758 -1.3119 -1.3119 2.6767 2.6767 2.7682 2.7682 3.1207 3.1207 3.7046 3.7046 4.1822 4.1822 4.2320 4.2320 5.5472 5.5472 5.9357 5.9357 6.1564 6.1564 6.8264 6.8264 7.3149 7.3149 7.7095 7.7095 8.5787 8.5787 k = 0.1150-0.2638-0.4845 ( 3309 PWs) bands (ev): -6.4546 -6.4546 -5.7301 -5.7301 -4.9999 -4.9999 -2.0000 -2.0000 -1.3603 -1.3603 2.6049 2.6049 2.7018 2.7018 3.0117 3.0117 3.6036 3.6036 4.1149 4.1149 4.1818 4.1818 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): -6.4119 -6.4119 -5.6928 -5.6928 -4.9754 -4.9754 -2.0267 -2.0267 -1.4122 -1.4122 2.5335 2.5335 2.6356 2.6356 2.9154 2.9154 3.5014 3.5014 4.0479 4.0479 4.1301 4.1301 5.5260 5.5260 5.9408 5.9408 6.2017 6.2017 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 -5.6538 -5.6538 -4.9502 -4.9502 -2.0560 -2.0560 -1.4676 -1.4676 2.4611 2.4611 2.5674 2.5674 2.8356 2.8356 3.4000 3.4000 3.9811 3.9811 4.0763 4.0763 5.5017 5.5017 5.9437 5.9437 6.1879 6.1879 6.8581 6.8581 7.3829 7.3829 7.6408 7.6408 8.7095 8.7095 k = 0.1353-0.3104-0.5700 ( 3301 PWs) bands (ev): -6.3200 -6.3200 -5.6131 -5.6131 -4.9244 -4.9244 -2.0881 -2.0881 -1.5262 -1.5262 2.3856 2.3856 2.4972 2.4972 2.7744 2.7744 3.3009 3.3009 3.9141 3.9141 4.0205 4.0205 5.4683 5.4683 5.9463 5.9463 6.1527 6.1527 6.8940 6.8940 7.4216 7.4216 7.6314 7.6314 8.7572 8.7572 k = 0.1421-0.3259-0.5984 ( 3299 PWs) bands (ev): -6.2709 -6.2709 -5.5710 -5.5710 -4.8980 -4.8980 -2.1227 -2.1227 -1.5879 -1.5879 2.3048 2.3048 2.4283 2.4283 2.7302 2.7302 3.2059 3.2059 3.8467 3.8467 3.9626 3.9626 5.4264 5.4264 5.9479 5.9479 6.1018 6.1018 6.9378 6.9378 7.4669 7.4669 7.6307 7.6307 8.8068 8.8068 k = 0.1488-0.3414-0.6269 ( 3297 PWs) bands (ev): -6.2196 -6.2196 -5.5274 -5.5274 -4.8713 -4.8713 -2.1600 -2.1600 -1.6525 -1.6525 2.2186 2.2186 2.3630 2.3630 2.6999 2.6999 3.1167 3.1167 3.7787 3.7787 3.9028 3.9028 5.3764 5.3764 5.9457 5.9457 6.0423 6.0423 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 -5.4825 -5.4825 -4.8444 -4.8444 -2.1998 -2.1998 -1.7197 -1.7197 2.1293 2.1293 2.3012 2.3012 2.6803 2.6803 3.0351 3.0351 3.7102 3.7102 3.8413 3.8413 5.3191 5.3191 5.9258 5.9258 5.9917 5.9917 7.0336 7.0336 7.5731 7.5731 7.6590 7.6590 8.9117 8.9117 k = 0.1624-0.3725-0.6839 ( 3293 PWs) bands (ev): -6.1112 -6.1112 -5.4365 -5.4365 -4.8173 -4.8173 -2.2420 -2.2420 -1.7892 -1.7892 2.0394 2.0394 2.2410 2.2410 2.6691 2.6691 2.9628 2.9628 3.6411 3.6411 3.7784 3.7784 5.2556 5.2556 5.8656 5.8656 5.9751 5.9751 7.0809 7.0809 7.6291 7.6291 7.6917 7.6917 8.9669 8.9669 k = 0.1691-0.3880-0.7124 ( 3291 PWs) bands (ev): -6.0541 -6.0541 -5.3895 -5.3895 -4.7904 -4.7904 -2.2865 -2.2865 -1.8607 -1.8607 1.9510 1.9510 2.1807 2.1807 2.6644 2.6644 2.9017 2.9017 3.5718 3.5718 3.7144 3.7144 5.1868 5.1868 5.7872 5.7872 5.9720 5.9720 7.1261 7.1261 7.6809 7.6809 7.7413 7.7413 9.0238 9.0238 k = 0.1759-0.4035-0.7409 ( 3303 PWs) bands (ev): -5.9952 -5.9952 -5.3416 -5.3416 -4.7636 -4.7636 -2.3330 -2.3330 -1.9338 -1.9338 1.8656 1.8656 2.1188 2.1188 2.6645 2.6645 2.8531 2.8531 3.5025 3.5025 3.6497 3.6497 5.1136 5.1136 5.7033 5.7033 5.9711 5.9711 7.1688 7.1688 7.7292 7.7292 7.8059 7.8059 9.0823 9.0823 k = 0.1826-0.4190-0.7694 ( 3293 PWs) bands (ev): -5.9345 -5.9345 -5.2931 -5.2931 -4.7373 -4.7373 -2.3812 -2.3812 -2.0084 -2.0084 1.7840 1.7840 2.0546 2.0546 2.6676 2.6676 2.8180 2.8180 3.4335 3.4335 3.5847 3.5847 5.0371 5.0371 5.6170 5.6170 5.9702 5.9702 7.2088 7.2088 7.7793 7.7793 7.8789 7.8789 9.1423 9.1423 k = 0.1894-0.4345-0.7979 ( 3283 PWs) bands (ev): -5.8723 -5.8723 -5.2440 -5.2440 -4.7115 -4.7115 -2.4310 -2.4310 -2.0839 -2.0839 1.7071 1.7071 1.9880 1.9880 2.6723 2.6723 2.7966 2.7966 3.3655 3.3655 3.5200 3.5200 4.9580 4.9580 5.5298 5.5298 5.9686 5.9686 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): -5.8085 -5.8085 -5.1947 -5.1947 -4.6863 -4.6863 -2.4821 -2.4821 -2.1602 -2.1602 1.6352 1.6352 1.9194 1.9194 2.6776 2.6776 2.7874 2.7874 3.2994 3.2994 3.4563 3.4563 4.8772 4.8772 5.4427 5.4427 5.9660 5.9660 7.2802 7.2802 7.8923 7.8923 8.0367 8.0367 9.2667 9.2667 k = 0.2029-0.4656-0.8549 ( 3277 PWs) bands (ev): -5.7434 -5.7434 -5.1453 -5.1453 -4.6621 -4.6621 -2.5340 -2.5340 -2.2368 -2.2368 1.5688 1.5688 1.8496 1.8496 2.6836 2.6836 2.7868 2.7868 3.2365 3.2365 3.3948 3.3948 4.7954 4.7954 5.3567 5.3567 5.9624 5.9624 7.3117 7.3117 7.9557 7.9557 8.1188 8.1188 9.3308 9.3308 k = 0.2097-0.4811-0.8834 ( 3285 PWs) bands (ev): -5.6770 -5.6770 -5.0962 -5.0962 -4.6389 -4.6389 -2.5865 -2.5865 -2.3134 -2.3134 1.5082 1.5082 1.7797 1.7797 2.6906 2.6906 2.7893 2.7893 3.1791 3.1791 3.3369 3.3369 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 -5.0476 -5.0476 -4.6168 -4.6168 -2.6392 -2.6392 -2.3897 -2.3897 1.4538 1.4538 1.7105 1.7105 2.6978 2.6978 2.7888 2.7888 3.1303 3.1303 3.2849 3.2849 4.6314 4.6314 5.1905 5.1905 5.9512 5.9512 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 -4.9997 -4.9997 -4.5961 -4.5961 -2.6917 -2.6917 -2.4654 -2.4654 1.4056 1.4056 1.6429 1.6429 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 -4.9531 -4.9531 -4.5768 -4.5768 -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 8.2462 8.2462 8.4475 8.4475 9.5958 9.5958 k = 0.2368-0.5432-0.9974 ( 3283 PWs) bands (ev): -5.4024 -5.4024 -4.9079 -4.9079 -4.5591 -4.5591 -2.7945 -2.7945 -2.6136 -2.6136 1.3287 1.3287 1.5158 1.5158 2.6734 2.6734 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 8.3255 8.3255 8.5252 8.5252 9.6624 9.6624 k = 0.2435-0.5587-1.0259 ( 3287 PWs) bands (ev): -5.3326 -5.3326 -4.8646 -4.8646 -4.5431 -4.5431 -2.8441 -2.8441 -2.6853 -2.6853 1.3001 1.3001 1.4577 1.4577 2.6300 2.6300 2.7147 2.7147 3.0661 3.0661 3.2034 3.2034 4.3206 4.3206 4.9048 4.9048 5.9121 5.9121 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 -4.8236 -4.8236 -4.5288 -4.5288 -2.8918 -2.8918 -2.7550 -2.7550 1.2780 1.2780 1.4044 1.4044 2.5753 2.5753 2.6816 2.6816 3.0802 3.0802 3.2182 3.2182 4.2512 4.2512 4.8485 4.8485 5.8989 5.8989 7.4487 7.4487 8.4866 8.4866 8.6667 8.6667 9.7798 9.7798 k = 0.2571-0.5897-1.0829 ( 3285 PWs) bands (ev): -5.1936 -5.1936 -4.7853 -4.7853 -4.5163 -4.5163 -2.9373 -2.9373 -2.8222 -2.8222 1.2615 1.2615 1.3570 1.3570 2.5151 2.5151 2.6401 2.6401 3.1021 3.1021 3.2398 3.2398 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 9.7871 k = 0.2638-0.6053-1.1114 ( 3293 PWs) bands (ev): -5.1252 -5.1252 -4.7502 -4.7502 -4.5056 -4.5056 -2.9801 -2.9801 -2.8866 -2.8866 1.2488 1.2488 1.3180 1.3180 2.4521 2.4521 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 9.7502 9.7502 k = 0.2706-0.6208-1.1399 ( 3291 PWs) bands (ev): -5.0582 -5.0582 -4.7187 -4.7187 -4.4967 -4.4967 -3.0200 -3.0200 -2.9475 -2.9475 1.2339 1.2339 1.2936 1.2936 2.3880 2.3880 2.5416 2.5416 3.1501 3.1501 3.2900 3.2900 4.0853 4.0853 4.7339 4.7339 5.8522 5.8522 7.4603 7.4603 8.6974 8.6974 8.8274 8.8274 9.6917 9.6917 k = 0.2774-0.6363-1.1684 ( 3297 PWs) bands (ev): -4.9932 -4.9932 -4.6911 -4.6911 -4.4895 -4.4895 -3.0567 -3.0567 -3.0045 -3.0045 1.2123 1.2123 1.2888 1.2888 2.3236 2.3236 2.4887 2.4887 3.1665 3.1665 3.3140 3.3140 4.0520 4.0520 4.7178 4.7178 5.8347 5.8347 7.4579 7.4579 8.7328 8.7328 8.8743 8.8743 9.6303 9.6303 k = 0.2841-0.6518-1.1969 ( 3297 PWs) bands (ev): -4.9309 -4.9309 -4.6679 -4.6679 -4.4840 -4.4840 -3.0900 -3.0900 -3.0567 -3.0567 1.1890 1.1890 1.2986 1.2986 2.2595 2.2595 2.4354 2.4354 3.1729 3.1729 3.3339 3.3339 4.0347 4.0347 4.7145 4.7145 5.8165 5.8165 7.4527 7.4527 8.7392 8.7392 8.9190 8.9190 9.5761 9.5761 k = 0.2909-0.6673-1.2254 ( 3293 PWs) bands (ev): -4.8720 -4.8720 -4.6492 -4.6492 -4.4800 -4.4800 -3.1208 -3.1208 -3.1025 -3.1025 1.1692 1.1692 1.3184 1.3184 2.1962 2.1962 2.3824 2.3824 3.1678 3.1678 3.3469 3.3469 4.0362 4.0362 4.7240 4.7240 5.7978 5.7978 7.4446 7.4446 8.7211 8.7211 8.9490 8.9490 9.5395 9.5395 k = 0.2976-0.6829-1.2539 ( 3293 PWs) bands (ev): -4.8175 -4.8175 -4.6353 -4.6353 -4.4773 -4.4773 -3.1530 -3.1530 -3.1372 -3.1372 1.1545 1.1545 1.3462 1.3462 2.1340 2.1340 2.3303 2.3303 3.1516 3.1516 3.3505 3.3505 4.0575 4.0575 4.7463 4.7463 5.7789 5.7789 7.4339 7.4339 8.6845 8.6845 8.9502 8.9502 9.5311 9.5311 k = 0.3044-0.6984-1.2824 ( 3299 PWs) bands (ev): -4.7684 -4.7684 -4.6263 -4.6263 -4.4756 -4.4756 -3.1858 -3.1858 -3.1606 -3.1606 1.1459 1.1459 1.3814 1.3814 2.0732 2.0732 2.2797 2.2797 3.1253 3.1253 3.3445 3.3445 4.0975 4.0975 4.7806 4.7806 5.7600 5.7600 7.4208 7.4208 8.6342 8.6342 8.9165 8.9165 9.5551 9.5551 k = 0.3112-0.7139-1.3109 ( 3307 PWs) bands (ev): -4.7257 -4.7257 -4.6220 -4.6220 -4.4748 -4.4748 -3.2131 -3.2131 -3.1784 -3.1784 1.1436 1.1436 1.4236 1.4236 2.0141 2.0141 2.2308 2.2308 3.0910 3.0910 3.3300 3.3300 4.1537 4.1537 4.8258 4.8258 5.7414 5.7414 7.4053 7.4053 8.5738 8.5738 8.8532 8.8532 9.6052 9.6052 k = 0.3179-0.7294-1.3394 ( 3303 PWs) bands (ev): -4.6906 -4.6906 -4.6222 -4.6222 -4.4744 -4.4744 -3.2328 -3.2328 -3.1921 -3.1921 1.1479 1.1479 1.4724 1.4724 1.9570 1.9570 2.1840 2.1840 3.0505 3.0505 3.3088 3.3088 4.2225 4.2225 4.8803 4.8803 5.7237 5.7237 7.3878 7.3878 8.5059 8.5059 8.7694 8.7694 9.6715 9.6715 k = 0.3247-0.7449-1.3679 ( 3307 PWs) bands (ev): -4.6639 -4.6639 -4.6263 -4.6263 -4.4746 -4.4746 -3.2442 -3.2442 -3.2023 -3.2023 1.1586 1.1586 1.5275 1.5275 1.9022 1.9022 2.1394 2.1394 3.0056 3.0056 3.2829 3.2829 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): -4.6477 -4.6477 -4.6322 -4.6322 -4.4753 -4.4753 -3.2467 -3.2467 -3.2094 -3.2094 1.1755 1.1755 1.5885 1.5885 1.8503 1.8503 2.0973 2.0973 2.9579 2.9579 3.2540 3.2540 4.3855 4.3855 5.0111 5.0111 5.6927 5.6927 7.3475 7.3475 8.3540 8.3540 8.5672 8.5672 9.8246 9.8246 k = 0.3382-0.7760-1.4249 ( 3305 PWs) bands (ev): -4.6510 -4.6510 -4.6297 -4.6297 -4.4773 -4.4773 -3.2409 -3.2409 -3.2135 -3.2135 1.1983 1.1983 1.6548 1.6548 1.8021 1.8021 2.0577 2.0577 2.9087 2.9087 3.2233 3.2233 4.4745 4.4745 5.0841 5.0841 5.6810 5.6810 7.3251 7.3251 8.2716 8.2716 8.4570 8.4570 9.9031 9.9031 k = 0.6618-0.6717-1.3630 ( 3305 PWs) bands (ev): -4.6510 -4.6510 -4.6297 -4.6297 -4.4773 -4.4773 -3.2409 -3.2409 -3.2135 -3.2135 1.1983 1.1983 1.6548 1.6548 1.8021 1.8021 2.0577 2.0577 2.9087 2.9087 3.2233 3.2233 4.4745 4.4745 5.0841 5.0841 5.6810 5.6810 7.3251 7.3251 8.2716 8.2716 8.4570 8.4570 9.9031 9.9031 k = 0.6550-0.6394-1.3630 ( 3299 PWs) bands (ev): -4.6649 -4.6649 -4.6261 -4.6261 -4.4812 -4.4812 -3.2295 -3.2295 -3.2126 -3.2126 1.2260 1.2260 1.7212 1.7212 1.7634 1.7634 2.0210 2.0210 2.8592 2.8592 3.1921 3.1921 4.5648 4.5648 5.1596 5.1596 5.6731 5.6731 7.3017 7.3017 8.1848 8.1848 8.3458 8.3458 9.9788 9.9788 k = 0.6483-0.6071-1.3630 ( 3291 PWs) bands (ev): -4.6822 -4.6822 -4.6268 -4.6268 -4.4879 -4.4879 -3.2236 -3.2236 -3.1967 -3.1967 1.2570 1.2570 1.7139 1.7139 1.8089 1.8089 1.9872 1.9872 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 10.0498 10.0498 k = 0.6415-0.5748-1.3630 ( 3303 PWs) bands (ev): -4.7016 -4.7016 -4.6311 -4.6311 -4.4976 -4.4976 -3.2225 -3.2225 -3.1681 -3.1681 1.2888 1.2888 1.6848 1.6848 1.8880 1.8880 1.9573 1.9573 2.7617 2.7617 3.1312 3.1312 4.7409 4.7409 5.3120 5.3120 5.6756 5.6756 7.2523 7.2523 7.9893 7.9893 8.1361 8.1361 10.1136 10.1136 k = 0.6348-0.5424-1.3630 ( 3303 PWs) bands (ev): -4.7226 -4.7226 -4.6383 -4.6383 -4.5102 -4.5102 -3.2217 -3.2217 -3.1326 -3.1326 1.3170 1.3170 1.6671 1.6671 1.9237 1.9237 1.9787 1.9787 2.7151 2.7151 3.1029 3.1029 4.8210 4.8210 5.3848 5.3848 5.6900 5.6900 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): -4.7446 -4.7446 -4.6475 -4.6475 -4.5254 -4.5254 -3.2208 -3.2208 -3.0922 -3.0922 1.3355 1.3355 1.6672 1.6672 1.9001 1.9001 2.0659 2.0659 2.6709 2.6709 3.0768 3.0768 4.8916 4.8916 5.4524 5.4524 5.7161 5.7161 7.2015 7.2015 7.7606 7.7606 7.9628 7.9628 10.1723 10.1723 k = 0.6213-0.4778-1.3630 ( 3300 PWs) bands (ev): -4.7674 -4.7674 -4.6582 -4.6582 -4.5427 -4.5427 -3.2199 -3.2199 -3.0483 -3.0483 1.3399 1.3399 1.6893 1.6893 1.8781 1.8781 2.1569 2.1569 2.6301 2.6301 3.0537 3.0537 4.9499 4.9499 5.5132 5.5132 5.7545 5.7545 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): -4.7904 -4.7904 -4.6699 -4.6699 -4.5615 -4.5615 -3.2190 -3.2190 -3.0020 -3.0020 1.3309 1.3309 1.7313 1.7313 1.8597 1.8597 2.2482 2.2482 2.5945 2.5945 3.0344 3.0344 4.9943 4.9943 5.5664 5.5664 5.8032 5.8032 7.1505 7.1505 7.5274 7.5274 7.8223 7.8223 9.9803 9.9803 k = 0.6078-0.4131-1.3630 ( 3312 PWs) bands (ev): -4.8135 -4.8135 -4.6823 -4.6823 -4.5812 -4.5812 -3.2184 -3.2184 -2.9544 -2.9544 1.3128 1.3128 1.7837 1.7837 1.8496 1.8496 2.3343 2.3343 2.5687 2.5687 3.0200 3.0200 5.0245 5.0245 5.6110 5.6110 5.8577 5.8577 7.1239 7.1239 7.4231 7.4231 7.7632 7.7632 9.8465 9.8465 k = 0.6011-0.3808-1.3630 ( 3302 PWs) bands (ev): -4.8362 -4.8362 -4.6952 -4.6952 -4.6013 -4.6013 -3.2180 -3.2180 -2.9062 -2.9062 1.2897 1.2897 1.8087 1.8087 1.8801 1.8801 2.4010 2.4010 2.5661 2.5661 3.0124 3.0124 5.0419 5.0419 5.6449 5.6449 5.9111 5.9111 7.0946 7.0946 7.3370 7.3370 7.7121 7.7121 9.7052 9.7052 k = 0.5944-0.3484-1.3630 ( 3300 PWs) bands (ev): -4.8583 -4.8583 -4.7083 -4.7083 -4.6213 -4.6213 -3.2179 -3.2179 -2.8585 -2.8585 1.2645 1.2645 1.8025 1.8025 1.9497 1.9497 2.4273 2.4273 2.6062 2.6062 3.0148 3.0148 5.0486 5.0486 5.6654 5.6654 5.9553 5.9553 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): -4.8797 -4.8797 -4.7216 -4.7216 -4.6408 -4.6408 -3.2181 -3.2181 -2.8117 -2.8117 1.2388 1.2388 1.7934 1.7934 2.0247 2.0247 2.4296 2.4296 2.6706 2.6706 3.0323 3.0323 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): -4.9001 -4.9001 -4.7348 -4.7348 -4.6594 -4.6594 -3.2187 -3.2187 -2.7665 -2.7665 1.2137 1.2137 1.7853 1.7853 2.0928 2.0928 2.4364 2.4364 2.7303 2.7303 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): -4.9194 -4.9194 -4.7478 -4.7478 -4.6769 -4.6769 -3.2195 -3.2195 -2.7234 -2.7234 1.1896 1.1896 1.7786 1.7786 2.1424 2.1424 2.4648 2.4648 2.7740 2.7740 3.1374 3.1374 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): -4.9374 -4.9374 -4.7604 -4.7604 -4.6930 -4.6930 -3.2205 -3.2205 -2.6828 -2.6828 1.1671 1.1671 1.7733 1.7733 2.1669 2.1669 2.5213 2.5213 2.8042 2.8042 3.2247 3.2247 4.9959 4.9959 5.5814 5.5814 5.8882 5.8882 7.0901 7.0901 7.2373 7.2373 7.6028 7.6028 9.0849 9.0849 k = 0.5607-0.1868-1.3630 ( 3304 PWs) bands (ev): -4.9540 -4.9540 -4.7726 -4.7726 -4.7077 -4.7077 -3.2216 -3.2216 -2.6451 -2.6451 1.1463 1.1463 1.7692 1.7692 2.1717 2.1717 2.5975 2.5975 2.8297 2.8297 3.3264 3.3264 4.9646 4.9646 5.5197 5.5197 5.8153 5.8153 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): -4.9691 -4.9691 -4.7841 -4.7841 -4.7208 -4.7208 -3.2229 -3.2229 -2.6107 -2.6107 1.1274 1.1274 1.7663 1.7663 2.1659 2.1659 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): -4.9826 -4.9826 -4.7947 -4.7947 -4.7322 -4.7322 -3.2242 -3.2242 -2.5798 -2.5798 1.1105 1.1105 1.7643 1.7643 2.1556 2.1556 2.7343 2.7343 2.9224 2.9224 3.5504 3.5504 4.8739 4.8739 5.3597 5.3597 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): -4.9944 -4.9944 -4.8044 -4.8044 -4.7421 -4.7421 -3.2254 -3.2254 -2.5526 -2.5526 1.0957 1.0957 1.7630 1.7630 2.1440 2.1440 2.7664 2.7664 3.0107 3.0107 3.6661 3.6661 4.8118 4.8118 5.2681 5.2681 5.5923 5.5923 7.1347 7.1347 7.4831 7.4831 7.7241 7.7241 8.8712 8.8712 k = 0.5337-0.0574-1.3630 ( 3308 PWs) bands (ev): -5.0045 -5.0045 -4.8128 -4.8128 -4.7504 -4.7504 -3.2266 -3.2266 -2.5293 -2.5293 1.0831 1.0831 1.7622 1.7622 2.1328 2.1328 2.7830 2.7830 3.1139 3.1139 3.7811 3.7811 4.7384 4.7384 5.1740 5.1740 5.5342 5.5342 7.1289 7.1289 7.5115 7.5115 7.8172 7.8172 8.8617 8.8617 k = 0.5270-0.0251-1.3630 ( 3304 PWs) bands (ev): -5.0129 -5.0129 -4.8199 -4.8199 -4.7571 -4.7571 -3.2276 -3.2276 -2.5100 -2.5100 1.0728 1.0728 1.7619 1.7619 2.1229 2.1229 2.7927 2.7927 3.2198 3.2198 3.8929 3.8929 4.6562 4.6562 5.0813 5.0813 5.4877 5.4877 7.1228 7.1228 7.5199 7.5199 7.9279 7.9279 8.8594 8.8594 k = 0.5202 0.0072-1.3630 ( 3302 PWs) bands (ev): -5.0194 -5.0194 -4.8256 -4.8256 -4.7623 -4.7623 -3.2285 -3.2285 -2.4949 -2.4949 1.0647 1.0647 1.7618 1.7618 2.1147 2.1147 2.7989 2.7989 3.3197 3.3197 3.9983 3.9983 4.5707 4.5707 4.9942 4.9942 5.4528 5.4528 7.1173 7.1173 7.5191 7.5191 8.0416 8.0416 8.8532 8.8532 k = 0.5135 0.0396-1.3630 ( 3300 PWs) bands (ev): -5.0241 -5.0241 -4.8297 -4.8297 -4.7660 -4.7660 -3.2291 -3.2291 -2.4841 -2.4841 1.0589 1.0589 1.7618 1.7618 2.1087 2.1087 2.8030 2.8030 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 8.8337 8.8337 k = 0.5067 0.0719-1.3630 ( 3302 PWs) bands (ev): -5.0269 -5.0269 -4.8322 -4.8322 -4.7682 -4.7682 -3.2295 -3.2295 -2.4776 -2.4776 1.0555 1.0555 1.7618 1.7618 2.1050 2.1050 2.8053 2.8053 3.4633 3.4633 4.1652 4.1652 4.4246 4.4246 4.8651 4.8651 5.4149 5.4149 7.1102 7.1102 7.5116 7.5116 8.2248 8.2248 8.8053 8.8053 k = 0.5000 0.1042-1.3630 ( 3296 PWs) bands (ev): -5.0279 -5.0279 -4.8330 -4.8330 -4.7689 -4.7689 -3.2296 -3.2296 -2.4754 -2.4754 1.0543 1.0543 1.7618 1.7618 2.1038 2.1038 2.8060 2.8060 3.4847 3.4847 4.1964 4.1964 4.3964 4.3964 4.8451 4.8451 5.4103 5.4103 7.1093 7.1093 7.5102 7.5102 8.2556 8.2556 8.7907 8.7907 k = 0.5000 0.1042-1.3630 ( 3296 PWs) bands (ev): -5.0279 -5.0279 -4.8330 -4.8330 -4.7689 -4.7689 -3.2296 -3.2296 -2.4754 -2.4754 1.0543 1.0543 1.7618 1.7618 2.1038 2.1038 2.8060 2.8060 3.4847 3.4847 4.1964 4.1964 4.3964 4.3964 4.8451 4.8451 5.4103 5.4103 7.1093 7.1093 7.5102 7.5102 8.2556 8.2556 8.7907 8.7907 k = 0.5270 0.1099-1.3526 ( 3300 PWs) bands (ev): -5.0279 -5.0279 -4.8332 -4.8332 -4.7694 -4.7694 -3.2278 -3.2278 -2.4768 -2.4768 1.0514 1.0514 1.7660 1.7660 2.1069 2.1069 2.8072 2.8072 3.4804 3.4804 4.1813 4.1813 4.4036 4.4036 4.8562 4.8562 5.4043 5.4043 7.1191 7.1191 7.5063 7.5063 8.2446 8.2446 8.7966 8.7966 k = 0.5539 0.1155-1.3423 ( 3301 PWs) bands (ev): -5.0279 -5.0279 -4.8341 -4.8341 -4.7704 -4.7704 -3.2225 -3.2225 -2.4810 -2.4810 1.0431 1.0431 1.7785 1.7785 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): -5.0280 -5.0280 -4.8364 -4.8364 -4.7712 -4.7712 -3.2137 -3.2137 -2.4879 -2.4879 1.0300 1.0300 1.7984 1.7984 2.1323 2.1323 2.8166 2.8166 3.4476 3.4476 4.0880 4.0880 4.4409 4.4409 4.9337 4.9337 5.3627 5.3627 7.1936 7.1936 7.4761 7.4761 8.1683 8.1683 8.8282 8.8282 k = 0.6078 0.1267-1.3217 ( 3294 PWs) bands (ev): -5.0281 -5.0281 -4.8409 -4.8409 -4.7710 -4.7710 -3.2019 -3.2019 -2.4973 -2.4973 1.0131 1.0131 1.8250 1.8250 2.1540 2.1540 2.8249 2.8249 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 8.8409 8.8409 k = 0.6348 0.1323-1.3114 ( 3301 PWs) bands (ev): -5.0280 -5.0280 -4.8484 -4.8484 -4.7688 -4.7688 -3.1873 -3.1873 -2.5088 -2.5088 0.9933 0.9933 1.8571 1.8571 2.1815 2.1815 2.8355 2.8355 3.3876 3.3876 3.9601 3.9601 4.4776 4.4776 5.0417 5.0417 5.3136 5.3136 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): -5.0279 -5.0279 -4.8591 -4.8591 -4.7643 -4.7643 -3.1705 -3.1705 -2.5220 -2.5220 0.9718 0.9718 1.8939 1.8939 2.2142 2.2142 2.8483 2.8483 3.3497 3.3497 3.8925 3.8925 4.4886 4.4886 5.0820 5.0820 5.3121 5.3121 7.3254 7.3254 7.4624 7.4624 7.9866 7.9866 8.8493 8.8493 k = 0.6618 0.1380-1.3010 ( 3303 PWs) bands (ev): -5.0279 -5.0279 -4.8591 -4.8591 -4.7643 -4.7643 -3.1705 -3.1705 -2.5220 -2.5220 0.9718 0.9718 1.8939 1.8939 2.2142 2.2142 2.8483 2.8483 3.3497 3.3497 3.8925 3.8925 4.4886 4.4886 5.0820 5.0820 5.3121 5.3121 7.3254 7.3254 7.4624 7.4624 7.9866 7.9866 8.8493 8.8493 k = 0.6579 0.1372-1.2686 ( 3301 PWs) bands (ev): -5.0500 -5.0500 -4.8939 -4.8939 -4.7366 -4.7366 -3.1379 -3.1379 -2.5275 -2.5275 1.0046 1.0046 1.8399 1.8399 2.2455 2.2455 2.8572 2.8572 3.3436 3.3436 3.8798 3.8798 4.5151 4.5151 5.1078 5.1078 5.3516 5.3516 7.3039 7.3039 7.4142 7.4142 7.9743 7.9743 8.8534 8.8534 k = 0.6541 0.1364-1.2361 ( 3305 PWs) bands (ev): -5.0827 -5.0827 -4.9375 -4.9375 -4.7024 -4.7024 -3.0976 -3.0976 -2.5278 -2.5278 1.0400 1.0400 1.7926 1.7926 2.2817 2.2817 2.8694 2.8694 3.3390 3.3390 3.8677 3.8677 4.5409 4.5409 5.1317 5.1317 5.3942 5.3942 7.2736 7.2736 7.3850 7.3850 7.9622 7.9622 8.8582 8.8582 k = 0.6502 0.1355-1.2037 ( 3304 PWs) bands (ev): -5.1226 -5.1226 -4.9863 -4.9863 -4.6675 -4.6675 -3.0512 -3.0512 -2.5223 -2.5223 1.0770 1.0770 1.7538 1.7538 2.3221 2.3221 2.8850 2.8850 3.3357 3.3357 3.8566 3.8566 4.5660 4.5660 5.1537 5.1537 5.4380 5.4380 7.2412 7.2412 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 -5.0386 -5.0386 -4.6344 -4.6344 -3.0005 -3.0005 -2.5106 -2.5106 1.1140 1.1140 1.7255 1.7255 2.3662 2.3662 2.9040 2.9040 3.3336 3.3336 3.8470 3.8470 4.5902 4.5902 5.1738 5.1738 5.4813 5.4813 7.2147 7.2147 7.3614 7.3614 7.9385 7.9385 8.8697 8.8697 k = 0.6425 0.1339-1.1388 ( 3300 PWs) bands (ev): -5.2171 -5.2171 -5.0933 -5.0933 -4.6044 -4.6044 -2.9473 -2.9473 -2.4920 -2.4920 1.1493 1.1493 1.7096 1.7096 2.4134 2.4134 2.9265 2.9265 3.3327 3.3327 3.8392 3.8392 4.6137 4.6137 5.1920 5.1920 5.5226 5.5226 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 -5.1496 -5.1496 -4.5782 -4.5782 -2.8935 -2.8935 -2.4656 -2.4656 1.1812 1.1812 1.7081 1.7081 2.4633 2.4633 2.9527 2.9527 3.3330 3.3330 3.8333 3.8333 4.6365 4.6365 5.2078 5.2078 5.5609 5.5609 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 -5.2067 -5.2067 -4.5560 -4.5560 -2.8408 -2.8408 -2.4308 -2.4308 1.2084 1.2084 1.7225 1.7225 2.5156 2.5156 2.9827 2.9827 3.3345 3.3345 3.8297 3.8297 4.6585 4.6585 5.2209 5.2209 5.5958 5.5958 7.2047 7.2047 7.3534 7.3534 7.9037 7.9037 8.8886 8.8886 k = 0.6310 0.1315-1.0414 ( 3298 PWs) bands (ev): -5.3814 -5.3814 -5.2643 -5.2643 -4.5382 -4.5382 -2.7910 -2.7910 -2.3869 -2.3869 1.2311 1.2311 1.7528 1.7528 2.5696 2.5696 3.0166 3.0166 3.3371 3.3371 3.8284 3.8284 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 -5.3218 -5.3218 -4.5247 -4.5247 -2.7449 -2.7449 -2.3339 -2.3339 1.2506 1.2506 1.7978 1.7978 2.6251 2.6251 3.0543 3.0543 3.3409 3.3409 3.8296 3.8296 4.7000 4.7000 5.2376 5.2376 5.6574 5.6574 7.2533 7.2533 7.3651 7.3651 7.8802 7.8802 8.8987 8.8987 k = 0.6233 0.1299-0.9765 ( 3294 PWs) bands (ev): -5.4988 -5.4988 -5.3791 -5.3791 -4.5153 -4.5153 -2.7032 -2.7032 -2.2725 -2.2725 1.2691 1.2691 1.8553 1.8553 2.6814 2.6814 3.0959 3.0959 3.3464 3.3464 3.8334 3.8334 4.7192 4.7192 5.2408 5.2408 5.6863 5.6863 7.2767 7.2767 7.3904 7.3904 7.8685 7.8685 8.9019 8.9019 k = 0.6194 0.1291-0.9441 ( 3292 PWs) bands (ev): -5.5585 -5.5585 -5.4359 -5.4359 -4.5099 -4.5099 -2.6658 -2.6658 -2.2036 -2.2036 1.2889 1.2889 1.9231 1.9231 2.7381 2.7381 3.1406 3.1406 3.3541 3.3541 3.8398 3.8398 4.7370 4.7370 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): -5.6181 -5.6181 -5.4921 -5.4921 -4.5082 -4.5082 -2.6322 -2.6322 -2.1286 -2.1286 1.3121 1.3121 1.9990 1.9990 2.7948 2.7948 3.1873 3.1873 3.3654 3.3654 3.8488 3.8488 4.7531 4.7531 5.2388 5.2388 5.7460 5.7460 7.2872 7.2872 7.5020 7.5020 7.8472 7.8472 8.9026 8.9026 k = 0.6117 0.1275-0.8792 ( 3290 PWs) bands (ev): -5.6775 -5.6775 -5.5474 -5.5474 -4.5099 -4.5099 -2.6021 -2.6021 -2.0488 -2.0488 1.3402 1.3402 2.0815 2.0815 2.8511 2.8511 3.2332 3.2332 3.3832 3.3832 3.8603 3.8603 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): -5.7362 -5.7362 -5.6019 -5.6019 -4.5147 -4.5147 -2.5751 -2.5751 -1.9654 -1.9654 1.3744 1.3744 2.1691 2.1691 2.9067 2.9067 3.2734 3.2734 3.4122 3.4122 3.8745 3.8745 4.7794 4.7794 5.2327 5.2327 5.8134 5.8134 7.2715 7.2715 7.6407 7.6407 7.8459 7.8459 8.8932 8.8932 k = 0.6040 0.1259-0.8143 ( 3297 PWs) bands (ev): -5.7941 -5.7941 -5.6554 -5.6554 -4.5221 -4.5221 -2.5511 -2.5511 -1.8794 -1.8794 1.4154 1.4154 2.2610 2.2610 2.9612 2.9612 3.3041 3.3041 3.4561 3.4561 3.8911 3.8911 4.7893 4.7893 5.2314 5.2314 5.8507 5.8507 7.2584 7.2584 7.6853 7.6853 7.8775 7.8775 8.8838 8.8838 k = 0.6001 0.1251-0.7818 ( 3294 PWs) bands (ev): -5.8508 -5.8508 -5.7077 -5.7077 -4.5319 -4.5319 -2.5299 -2.5299 -1.7916 -1.7916 1.4637 1.4637 2.3563 2.3563 3.0141 3.0141 3.3271 3.3271 3.5130 3.5130 3.9101 3.9101 4.7975 4.7975 5.2328 5.2328 5.8904 5.8904 7.2423 7.2423 7.6971 7.6971 7.9436 7.9436 8.8709 8.8709 k = 0.5963 0.1243-0.7494 ( 3300 PWs) bands (ev): -5.9063 -5.9063 -5.7588 -5.7588 -4.5436 -4.5436 -2.5114 -2.5114 -1.7027 -1.7027 1.5198 1.5198 2.4541 2.4541 3.0645 3.0645 3.3473 3.3473 3.5782 3.5782 3.9316 3.9316 4.8048 4.8048 5.2374 5.2374 5.9322 5.9322 7.2233 7.2233 7.6885 7.6885 8.0295 8.0295 8.8543 8.8543 k = 0.5924 0.1235-0.7169 ( 3296 PWs) bands (ev): -5.9603 -5.9603 -5.8086 -5.8086 -4.5570 -4.5570 -2.4955 -2.4955 -1.6134 -1.6134 1.5837 1.5837 2.5538 2.5538 3.1113 3.1113 3.3688 3.3688 3.6477 3.6477 3.9554 3.9554 4.8125 4.8125 5.2455 5.2455 5.9759 5.9759 7.2013 7.2013 7.6700 7.6700 8.1223 8.1223 8.8337 8.8337 k = 0.5886 0.1227-0.6845 ( 3296 PWs) bands (ev): -6.0128 -6.0128 -5.8569 -5.8569 -4.5718 -4.5718 -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 8.2154 8.2154 8.8092 8.8092 k = 0.5847 0.1219-0.6520 ( 3298 PWs) bands (ev): -6.0635 -6.0635 -5.9037 -5.9037 -4.5876 -4.5876 -2.4715 -2.4715 -1.4353 -1.4353 1.7349 1.7349 2.7562 2.7562 3.1869 3.1869 3.4294 3.4294 3.7878 3.7878 4.0112 4.0112 4.8372 4.8372 5.2707 5.2707 6.0677 6.0677 7.1488 7.1488 7.6176 7.6176 8.3041 8.3041 8.7807 8.7807 k = 0.5809 0.1211-0.6196 ( 3288 PWs) bands (ev): -6.1125 -6.1125 -5.9489 -5.9489 -4.6042 -4.6042 -2.4630 -2.4630 -1.3474 -1.3474 1.8221 1.8221 2.8574 2.8574 3.2136 3.2136 3.4726 3.4726 3.8528 3.8528 4.0442 4.0442 4.8586 4.8586 5.2868 5.2868 6.1150 6.1150 7.1182 7.1182 7.5861 7.5861 8.3836 8.3836 8.7486 8.7486 k = 0.5770 0.1203-0.5871 ( 3289 PWs) bands (ev): -6.1596 -6.1596 -5.9925 -5.9925 -4.6214 -4.6214 -2.4567 -2.4567 -1.2608 -1.2608 1.9166 1.9166 2.9569 2.9569 3.2341 3.2341 3.5244 3.5244 3.9108 3.9108 4.0813 4.0813 4.8890 4.8890 5.3042 5.3042 6.1627 6.1627 7.0850 7.0850 7.5518 7.5518 8.4475 8.4475 8.7136 8.7136 k = 0.5732 0.1195-0.5547 ( 3289 PWs) bands (ev): -6.2047 -6.2047 -6.0343 -6.0343 -4.6388 -4.6388 -2.4525 -2.4525 -1.1760 -1.1760 2.0181 2.0181 3.0523 3.0523 3.2520 3.2520 3.5838 3.5838 3.9604 3.9604 4.1226 4.1226 4.9305 4.9305 5.3222 5.3222 6.2103 6.2103 7.0491 7.0491 7.5154 7.5154 8.4869 8.4869 8.6767 8.6767 k = 0.5693 0.1187-0.5222 ( 3294 PWs) bands (ev): -6.2478 -6.2478 -6.0743 -6.0743 -4.6564 -4.6564 -2.4500 -2.4500 -1.0932 -1.0932 2.1263 2.1263 3.1367 3.1367 3.2753 3.2753 3.6491 3.6491 4.0017 4.0017 4.1666 4.1666 4.9839 4.9839 5.3402 5.3402 6.2571 6.2571 7.0107 7.0107 7.4775 7.4775 8.4909 8.4909 8.6374 8.6374 k = 0.5655 0.1179-0.4897 ( 3298 PWs) bands (ev): -6.2888 -6.2888 -6.1124 -6.1124 -4.6739 -4.6739 -2.4492 -2.4492 -1.0128 -1.0128 2.2409 2.2409 3.1927 3.1927 3.3219 3.3219 3.7191 3.7191 4.0368 4.0368 4.2114 4.2114 5.0495 5.0495 5.3579 5.3579 6.3024 6.3024 6.9698 6.9698 7.4390 7.4390 8.4543 8.4543 8.5900 8.5900 k = 0.5616 0.1171-0.4573 ( 3290 PWs) bands (ev): -6.3276 -6.3276 -6.1486 -6.1486 -4.6911 -4.6911 -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 4.2551 4.2551 5.1257 5.1257 5.3751 5.3751 6.3451 6.3451 6.9269 6.9269 7.4010 7.4010 8.3780 8.3780 8.5313 8.5313 k = 0.5578 0.1163-0.4248 ( 3290 PWs) bands (ev): -6.3643 -6.3643 -6.1828 -6.1828 -4.7080 -4.7080 -2.4515 -2.4515 -0.8604 -0.8604 2.4868 2.4868 3.2229 3.2229 3.4836 3.4836 3.8672 3.8672 4.0994 4.0994 4.2972 4.2972 5.2091 5.2091 5.3935 5.3935 6.3838 6.3838 6.8824 6.8824 7.3650 7.3650 8.2662 8.2662 8.4687 8.4687 k = 0.5539 0.1155-0.3924 ( 3289 PWs) bands (ev): -6.3988 -6.3988 -6.2150 -6.2150 -4.7243 -4.7243 -2.4542 -2.4542 -0.7891 -0.7891 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 5.4200 5.4200 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): -6.4310 -6.4310 -6.2452 -6.2452 -4.7400 -4.7400 -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 5.3435 5.3435 5.4758 5.4758 6.4391 6.4391 6.7949 6.7949 7.3042 7.3042 7.9794 7.9794 8.3446 8.3446 k = 0.5462 0.1139-0.3275 ( 3313 PWs) bands (ev): -6.4610 -6.4610 -6.2732 -6.2732 -4.7549 -4.7549 -2.4616 -2.4616 -0.6576 -0.6576 2.8870 2.8870 3.2226 3.2226 3.7464 3.7464 4.0540 4.0540 4.2389 4.2389 4.4136 4.4136 5.3630 5.3630 5.5652 5.5652 6.4468 6.4468 6.7595 6.7595 7.2817 7.2817 7.8242 7.8242 8.2828 8.2828 k = 0.5424 0.1131-0.2950 ( 3313 PWs) bands (ev): -6.4886 -6.4886 -6.2992 -6.2992 -4.7689 -4.7689 -2.4659 -2.4659 -0.5978 -0.5978 3.0205 3.0205 3.2262 3.2262 3.8312 3.8312 4.0897 4.0897 4.3138 4.3138 4.4505 4.4505 5.3661 5.3661 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): -6.5140 -6.5140 -6.3229 -6.3229 -4.7820 -4.7820 -2.4704 -2.4704 -0.5425 -0.5425 3.1280 3.1280 3.2574 3.2574 3.9144 3.9144 4.1163 4.1163 4.3957 4.3957 4.4884 4.4884 5.3610 5.3610 5.7672 5.7672 6.3995 6.3995 6.7307 6.7307 7.2495 7.2495 7.5259 7.5259 8.1595 8.1595 k = 0.5347 0.1115-0.2301 ( 3320 PWs) bands (ev): -6.5369 -6.5369 -6.3445 -6.3445 -4.7940 -4.7940 -2.4750 -2.4750 -0.4917 -0.4917 3.1646 3.1646 3.3607 3.3607 3.9959 3.9959 4.1381 4.1381 4.4717 4.4717 4.5350 4.5350 5.3505 5.3505 5.8560 5.8560 6.3520 6.3520 6.7360 6.7360 7.2234 7.2234 7.4086 7.4086 8.0983 8.0983 k = 0.5308 0.1107-0.1977 ( 3316 PWs) bands (ev): -6.5575 -6.5575 -6.3639 -6.3639 -4.8050 -4.8050 -2.4794 -2.4794 -0.4457 -0.4457 3.1681 3.1681 3.4974 3.4974 4.0750 4.0750 4.1580 4.1580 4.5225 4.5225 4.6054 4.6054 5.3366 5.3366 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): -6.5757 -6.5757 -6.3810 -6.3810 -4.8148 -4.8148 -2.4836 -2.4836 -0.4047 -0.4047 3.1649 3.1649 3.6395 3.6395 4.1445 4.1445 4.1850 4.1850 4.5558 4.5558 4.6884 4.6884 5.3216 5.3216 5.9286 5.9286 6.2827 6.2827 6.7546 6.7546 7.0818 7.0818 7.3429 7.3429 7.9770 7.9770 k = 0.5231 0.1091-0.1328 ( 3313 PWs) bands (ev): -6.5915 -6.5915 -6.3959 -6.3959 -4.8234 -4.8234 -2.4875 -2.4875 -0.3688 -0.3688 3.1600 3.1600 3.7798 3.7798 4.1760 4.1760 4.2482 4.2482 4.5821 4.5821 4.7688 4.7688 5.3091 5.3091 5.8835 5.8835 6.2787 6.2787 6.7477 6.7477 7.0381 7.0381 7.3543 7.3543 7.9162 7.9162 k = 0.5193 0.1082-0.1003 ( 3318 PWs) bands (ev): -6.6049 -6.6049 -6.4085 -6.4085 -4.8307 -4.8307 -2.4909 -2.4909 -0.3382 -0.3382 3.1550 3.1550 3.9134 3.9134 4.1907 4.1907 4.3275 4.3275 4.6036 4.6036 4.8385 4.8385 5.3040 5.3040 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): -6.6158 -6.6158 -6.4189 -6.4189 -4.8368 -4.8368 -2.4939 -2.4939 -0.3130 -0.3130 3.1503 3.1503 4.0346 4.0346 4.2016 4.2016 4.4112 4.4112 4.6208 4.6208 4.8902 4.8902 5.3123 5.3123 5.7018 5.7018 6.2329 6.2329 6.7049 6.7049 7.1044 7.1044 7.3947 7.3947 7.7906 7.7906 k = 0.5116 0.1066-0.0354 ( 3324 PWs) bands (ev): -6.6244 -6.6244 -6.4269 -6.4269 -4.8415 -4.8415 -2.4962 -2.4962 -0.2933 -0.2933 3.1464 3.1464 4.1368 4.1368 4.2100 4.2100 4.4978 4.4978 4.6334 4.6334 4.9195 4.9195 5.3365 5.3365 5.5978 5.5978 6.1780 6.1780 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): -6.6305 -6.6305 -6.4327 -6.4327 -4.8449 -4.8449 -2.4979 -2.4979 -0.2791 -0.2791 3.1435 3.1435 4.2116 4.2116 4.2182 4.2182 4.5825 4.5825 4.6415 4.6415 4.9286 4.9286 5.3708 5.3708 5.5019 5.5019 6.1195 6.1195 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): -6.6341 -6.6341 -6.4361 -6.4361 -4.8470 -4.8470 -2.4989 -2.4989 -0.2706 -0.2706 3.1417 3.1417 4.2191 4.2191 4.2618 4.2618 4.6452 4.6452 4.6517 4.6517 4.9257 4.9257 5.4014 5.4014 5.4303 5.4303 6.0745 6.0745 6.6928 6.6928 7.3502 7.3502 7.4556 7.4556 7.5783 7.5783 k = 0.5000 0.1042 0.0619 ( 3328 PWs) bands (ev): -6.6354 -6.6354 -6.4373 -6.4373 -4.8477 -4.8477 -2.4993 -2.4993 -0.2678 -0.2678 3.1410 3.1410 4.2204 4.2204 4.2779 4.2779 4.6469 4.6469 4.6795 4.6795 4.9222 4.9222 5.4026 5.4026 5.4141 5.4141 6.0574 6.0574 6.6931 6.6931 7.3892 7.3892 7.4799 7.4799 7.5248 7.5248 k = 0.5000-1.1471-0.6815 ( 3314 PWs) bands (ev): -5.0028 -5.0028 -4.8731 -4.8731 -4.7710 -4.7710 -3.0828 -3.0828 -2.6297 -2.6297 0.7187 0.7187 2.5334 2.5334 2.6161 2.6161 2.9199 2.9199 3.0331 3.0331 3.3690 3.3690 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): -5.0029 -5.0029 -4.8730 -4.8730 -4.7709 -4.7709 -3.0839 -3.0839 -2.6283 -2.6283 0.7211 0.7211 2.5201 2.5201 2.6118 2.6118 2.9256 2.9256 3.0297 3.0297 3.3757 3.3757 3.8883 3.8883 5.1661 5.1661 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): -5.0032 -5.0032 -4.8730 -4.8730 -4.7707 -4.7707 -3.0874 -3.0874 -2.6243 -2.6243 0.7285 0.7285 2.4861 2.4861 2.5939 2.5939 2.9427 2.9427 3.0206 3.0206 3.3952 3.3952 3.9291 3.9291 5.1567 5.1567 5.9130 5.9130 6.8037 6.8037 7.4604 7.4604 8.8046 8.8046 8.9625 8.9625 k = 0.5882-1.1187-0.6646 ( 3294 PWs) bands (ev): -5.0039 -5.0039 -4.8728 -4.8728 -4.7704 -4.7704 -3.0928 -3.0928 -2.6179 -2.6179 0.7406 0.7406 2.4398 2.4398 2.5594 2.5594 2.9671 2.9671 3.0109 3.0109 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): -5.0049 -5.0049 -4.8725 -4.8725 -4.7700 -4.7700 -3.1000 -3.1000 -2.6093 -2.6093 0.7574 0.7574 2.3850 2.3850 2.5130 2.5130 2.9720 2.9720 3.0263 3.0263 3.4663 3.4663 4.0677 4.0677 5.1238 5.1238 5.7925 5.7925 6.9080 6.9080 7.5342 7.5342 8.5194 8.5194 8.9216 8.9216 k = 0.6471-1.0997-0.6533 ( 3307 PWs) bands (ev): -5.0063 -5.0063 -4.8720 -4.8720 -4.7695 -4.7695 -3.1087 -3.1087 -2.5989 -2.5989 0.7786 0.7786 2.3229 2.3229 2.4615 2.4615 2.9554 2.9554 3.0673 3.0673 3.5142 3.5142 4.1526 4.1526 5.1040 5.1040 5.7174 5.7174 6.9716 6.9716 7.5857 7.5857 8.3593 8.3593 8.9001 8.9001 k = 0.6765-1.0903-0.6477 ( 3309 PWs) bands (ev): -5.0082 -5.0082 -4.8710 -4.8710 -4.7689 -4.7689 -3.1184 -3.1184 -2.5873 -2.5873 0.8040 0.8040 2.2544 2.2544 2.4104 2.4104 2.9352 2.9352 3.1144 3.1144 3.5680 3.5680 4.2397 4.2397 5.0857 5.0857 5.6373 5.6373 7.0382 7.0382 7.6443 7.6443 8.1961 8.1961 8.8811 8.8811 k = 0.7059-1.0808-0.6421 ( 3308 PWs) bands (ev): -5.0108 -5.0108 -4.8696 -4.8696 -4.7682 -4.7682 -3.1287 -3.1287 -2.5746 -2.5746 0.8331 0.8331 2.1813 2.1813 2.3626 2.3626 2.9149 2.9149 3.1635 3.1635 3.6268 3.6268 4.3224 4.3224 5.0725 5.0725 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): -5.0140 -5.0140 -4.8678 -4.8678 -4.7674 -4.7674 -3.1394 -3.1394 -2.5615 -2.5615 0.8654 0.8654 2.1061 2.1061 2.3189 2.3189 2.8957 2.8957 3.2126 3.2126 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): -5.0179 -5.0179 -4.8653 -4.8653 -4.7665 -4.7665 -3.1501 -3.1501 -2.5481 -2.5481 0.9001 0.9001 2.0314 2.0314 2.2797 2.2797 2.8780 2.8780 3.2607 3.2607 3.7553 3.7553 4.4469 4.4469 5.0757 5.0757 5.3984 5.3984 7.2333 7.2333 7.7183 7.7183 7.8491 7.8491 8.8503 8.8503 k = 0.7941-1.0524-0.6252 ( 3308 PWs) bands (ev): -5.0226 -5.0226 -4.8624 -4.8624 -4.7655 -4.7655 -3.1605 -3.1605 -2.5349 -2.5349 0.9360 0.9360 1.9598 1.9598 2.2447 2.2447 2.8622 2.8622 3.3067 3.3067 3.8233 3.8233 4.4781 4.4781 5.0875 5.0875 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): -5.0279 -5.0279 -4.8591 -4.8591 -4.7643 -4.7643 -3.1705 -3.1705 -2.5220 -2.5220 0.9718 0.9718 1.8939 1.8939 2.2142 2.2142 2.8483 2.8483 3.3497 3.3497 3.8925 3.8925 4.4886 4.4886 5.0820 5.0820 5.3121 5.3121 7.3254 7.3254 7.4624 7.4624 7.9866 7.9866 8.8493 8.8493 Writing output data file Sb2Te3.save init_run : 1.02s CPU 1.20s WALL ( 1 calls) electrons : 160.26s CPU 163.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 160.25s CPU 163.17s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.08s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 276 calls) cegterg : 145.67s CPU 146.83s WALL ( 362 calls) Called by sum_band: Called by *egterg: h_psi : 119.94s CPU 121.03s WALL ( 6039 calls) s_psi : 3.90s CPU 3.85s WALL ( 6039 calls) g_psi : 0.16s CPU 0.12s WALL ( 5401 calls) cdiaghg : 25.42s CPU 25.80s WALL ( 5677 calls) cegterg:over : 2.61s CPU 2.62s WALL ( 5401 calls) cegterg:upda : 2.60s CPU 2.39s WALL ( 5401 calls) cegterg:last : 1.17s CPU 1.21s WALL ( 1113 calls) cdiaghg:chol : 1.47s CPU 1.51s WALL ( 5677 calls) cdiaghg:inve : 0.79s CPU 0.76s WALL ( 5677 calls) cdiaghg:para : 1.42s CPU 1.47s WALL ( 11354 calls) Called by h_psi: h_psi:vloc : 111.22s CPU 112.24s WALL ( 6039 calls) h_psi:vnl : 8.65s CPU 8.69s WALL ( 6039 calls) add_vuspsi : 4.53s CPU 4.50s WALL ( 6039 calls) General routines calbec : 4.10s CPU 4.17s WALL ( 6039 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 99.50s CPU 100.61s WALL ( 485132 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.11s CPU 0.28s WALL ( 552 calls) Parallel routines fft_scatter : 22.10s CPU 22.73s WALL ( 485155 calls) PWSCF : 2m50.96s CPU 3m49.11s WALL This run was terminated on: 21:20:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=