Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:39 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: ./Sb2TeSe2.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 78 41 12 1727 655 110 Max 79 42 13 1729 671 112 Sum 2815 1485 443 62193 23845 3973 bravais-lattice index = 14 lattice parameter (alat) = 19.1195 a.u. unit-cell volume = 977.8580 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 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)= 19.119537 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.916889 celldm(5)= 0.916889 celldm(6)= 0.916889 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.916889 0.399143 0.000000 ) a(3) = ( 0.916889 0.190919 0.350522 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.297141 -1.364598 ) b(2) = ( 0.000000 2.505366 -1.364598 ) b(3) = ( 0.000000 0.000000 2.852891 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 Se 6.00 78.96000 Se( 1.00) 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= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0111111 -0.0255238 -0.0151622), wk = 0.0035211 k( 3) = ( 0.0222222 -0.0510476 -0.0303244), wk = 0.0035211 k( 4) = ( 0.0333333 -0.0765714 -0.0454866), wk = 0.0035211 k( 5) = ( 0.0444444 -0.1020952 -0.0606488), wk = 0.0035211 k( 6) = ( 0.0555556 -0.1276190 -0.0758110), wk = 0.0035211 k( 7) = ( 0.0666667 -0.1531428 -0.0909732), wk = 0.0035211 k( 8) = ( 0.0777778 -0.1786666 -0.1061354), wk = 0.0035211 k( 9) = ( 0.0888889 -0.2041903 -0.1212976), wk = 0.0035211 k( 10) = ( 0.1000000 -0.2297141 -0.1364598), wk = 0.0035211 k( 11) = ( 0.1111111 -0.2552379 -0.1516220), wk = 0.0035211 k( 12) = ( 0.1222222 -0.2807617 -0.1667842), wk = 0.0035211 k( 13) = ( 0.1333333 -0.3062855 -0.1819465), wk = 0.0035211 k( 14) = ( 0.1444444 -0.3318093 -0.1971087), wk = 0.0035211 k( 15) = ( 0.1555556 -0.3573331 -0.2122709), wk = 0.0035211 k( 16) = ( 0.1666667 -0.3828569 -0.2274331), wk = 0.0035211 k( 17) = ( 0.1777778 -0.4083807 -0.2425953), wk = 0.0035211 k( 18) = ( 0.1888889 -0.4339045 -0.2577575), wk = 0.0035211 k( 19) = ( 0.2000000 -0.4594283 -0.2729197), wk = 0.0035211 k( 20) = ( 0.2111111 -0.4849520 -0.2880819), wk = 0.0035211 k( 21) = ( 0.2222222 -0.5104758 -0.3032441), wk = 0.0035211 k( 22) = ( 0.2333333 -0.5359996 -0.3184063), wk = 0.0035211 k( 23) = ( 0.2444444 -0.5615234 -0.3335685), wk = 0.0035211 k( 24) = ( 0.2555556 -0.5870472 -0.3487307), wk = 0.0035211 k( 25) = ( 0.2666667 -0.6125710 -0.3638929), wk = 0.0035211 k( 26) = ( 0.2777778 -0.6380948 -0.3790551), wk = 0.0035211 k( 27) = ( 0.2888889 -0.6636186 -0.3942173), wk = 0.0035211 k( 28) = ( 0.3000000 -0.6891424 -0.4093795), wk = 0.0035211 k( 29) = ( 0.3111111 -0.7146662 -0.4245417), wk = 0.0035211 k( 30) = ( 0.3222222 -0.7401900 -0.4397039), wk = 0.0035211 k( 31) = ( 0.3333333 -0.7657138 -0.4548661), wk = 0.0035211 k( 32) = ( 0.3444444 -0.7912375 -0.4700283), wk = 0.0035211 k( 33) = ( 0.3555556 -0.8167614 -0.4851906), wk = 0.0035211 k( 34) = ( 0.3666667 -0.8422852 -0.5003528), wk = 0.0035211 k( 35) = ( 0.3777778 -0.8678089 -0.5155150), wk = 0.0035211 k( 36) = ( 0.3888889 -0.8933327 -0.5306772), wk = 0.0035211 k( 37) = ( 0.4000000 -0.9188565 -0.5458394), wk = 0.0035211 k( 38) = ( 0.4111111 -0.9443803 -0.5610016), wk = 0.0035211 k( 39) = ( 0.4222222 -0.9699041 -0.5761638), wk = 0.0035211 k( 40) = ( 0.4333333 -0.9954279 -0.5913260), wk = 0.0035211 k( 41) = ( 0.4444444 -1.0209517 -0.6064882), wk = 0.0035211 k( 42) = ( 0.4555556 -1.0464755 -0.6216504), wk = 0.0035211 k( 43) = ( 0.4666667 -1.0719993 -0.6368126), wk = 0.0035211 k( 44) = ( 0.4777778 -1.0975231 -0.6519748), wk = 0.0035211 k( 45) = ( 0.4888889 -1.1230469 -0.6671370), wk = 0.0035211 k( 46) = ( 0.5000000 -1.1485706 -0.6822992), wk = 0.0035211 k( 47) = ( 0.5000000 -1.1485706 -0.6822992), wk = 0.0035211 k( 48) = ( 0.5000000 -1.1321983 -0.7098602), wk = 0.0035211 k( 49) = ( 0.5000000 -1.1158259 -0.7374212), wk = 0.0035211 k( 50) = ( 0.5000000 -1.0994535 -0.7649821), wk = 0.0035211 k( 51) = ( 0.5000000 -1.0830811 -0.7925431), wk = 0.0035211 k( 52) = ( 0.5000000 -1.0667088 -0.8201041), wk = 0.0035211 k( 53) = ( 0.5000000 -1.0503364 -0.8476650), wk = 0.0035211 k( 54) = ( 0.5000000 -1.0339640 -0.8752260), wk = 0.0035211 k( 55) = ( 0.5000000 -1.0175916 -0.9027870), wk = 0.0035211 k( 56) = ( 0.5000000 -1.0012193 -0.9303480), wk = 0.0035211 k( 57) = ( 0.5000000 -0.9848469 -0.9579089), wk = 0.0035211 k( 58) = ( 0.5000000 -0.9684745 -0.9854699), wk = 0.0035211 k( 59) = ( 0.5000000 -0.9521021 -1.0130309), wk = 0.0035211 k( 60) = ( 0.5000000 -0.9357298 -1.0405918), wk = 0.0035211 k( 61) = ( 0.5000000 -0.9193574 -1.0681528), wk = 0.0035211 k( 62) = ( 0.5000000 -0.9029850 -1.0957138), wk = 0.0035211 k( 63) = ( 0.5000000 -0.8866126 -1.1232748), wk = 0.0035211 k( 64) = ( 0.5000000 -0.8702403 -1.1508358), wk = 0.0035211 k( 65) = ( 0.5000000 -0.8538679 -1.1783967), wk = 0.0035211 k( 66) = ( 0.5000000 -0.8374955 -1.2059577), wk = 0.0035211 k( 67) = ( 0.5000000 -0.8211231 -1.2335187), wk = 0.0035211 k( 68) = ( 0.5000000 -0.8047507 -1.2610797), wk = 0.0035211 k( 69) = ( 0.5000000 -0.7883784 -1.2886406), wk = 0.0035211 k( 70) = ( 0.5000000 -0.7720060 -1.3162016), wk = 0.0035211 k( 71) = ( 0.5000000 -0.7556336 -1.3437626), wk = 0.0035211 k( 72) = ( 0.5000000 -0.7392613 -1.3713235), wk = 0.0035211 k( 73) = ( 0.5000000 -0.7228889 -1.3988845), wk = 0.0035211 k( 74) = ( 0.5000000 -0.7065165 -1.4264455), wk = 0.0035211 k( 75) = ( 0.8235571 -0.6391440 -1.3027514), wk = 0.0035211 k( 76) = ( 0.8170859 -0.6242789 -1.2754594), wk = 0.0035211 k( 77) = ( 0.8106148 -0.6094137 -1.2481674), wk = 0.0035211 k( 78) = ( 0.8041436 -0.5945486 -1.2208754), wk = 0.0035211 k( 79) = ( 0.7976725 -0.5796835 -1.1935835), wk = 0.0035211 k( 80) = ( 0.7912013 -0.5648183 -1.1662915), wk = 0.0035211 k( 81) = ( 0.7847302 -0.5499532 -1.1389995), wk = 0.0035211 k( 82) = ( 0.7782591 -0.5350881 -1.1117076), wk = 0.0035211 k( 83) = ( 0.7717879 -0.5202230 -1.0844156), wk = 0.0035211 k( 84) = ( 0.7653168 -0.5053578 -1.0571236), wk = 0.0035211 k( 85) = ( 0.7588456 -0.4904927 -1.0298317), wk = 0.0035211 k( 86) = ( 0.7523745 -0.4756276 -1.0025397), wk = 0.0035211 k( 87) = ( 0.7459034 -0.4607625 -0.9752477), wk = 0.0035211 k( 88) = ( 0.7394322 -0.4458974 -0.9479558), wk = 0.0035211 k( 89) = ( 0.7329611 -0.4310322 -0.9206638), wk = 0.0035211 k( 90) = ( 0.7264899 -0.4161671 -0.8933718), wk = 0.0035211 k( 91) = ( 0.7200188 -0.4013020 -0.8660798), wk = 0.0035211 k( 92) = ( 0.7135476 -0.3864368 -0.8387879), wk = 0.0035211 k( 93) = ( 0.7070765 -0.3715717 -0.8114959), wk = 0.0035211 k( 94) = ( 0.7006054 -0.3567066 -0.7842040), wk = 0.0035211 k( 95) = ( 0.6941342 -0.3418415 -0.7569120), wk = 0.0035211 k( 96) = ( 0.6876631 -0.3269763 -0.7296200), wk = 0.0035211 k( 97) = ( 0.6811919 -0.3121112 -0.7023281), wk = 0.0035211 k( 98) = ( 0.6747208 -0.2972461 -0.6750361), wk = 0.0035211 k( 99) = ( 0.6682497 -0.2823810 -0.6477441), wk = 0.0035211 k( 100) = ( 0.6617785 -0.2675158 -0.6204521), wk = 0.0035211 k( 101) = ( 0.6553074 -0.2526507 -0.5931602), wk = 0.0035211 k( 102) = ( 0.6488362 -0.2377856 -0.5658682), wk = 0.0035211 k( 103) = ( 0.6423651 -0.2229205 -0.5385762), wk = 0.0035211 k( 104) = ( 0.6358940 -0.2080553 -0.5112843), wk = 0.0035211 k( 105) = ( 0.6294228 -0.1931902 -0.4839923), wk = 0.0035211 k( 106) = ( 0.6229517 -0.1783251 -0.4567003), wk = 0.0035211 k( 107) = ( 0.6164805 -0.1634600 -0.4294084), wk = 0.0035211 k( 108) = ( 0.6100094 -0.1485948 -0.4021164), wk = 0.0035211 k( 109) = ( 0.6035383 -0.1337297 -0.3748244), wk = 0.0035211 k( 110) = ( 0.5970671 -0.1188646 -0.3475324), wk = 0.0035211 k( 111) = ( 0.5905960 -0.1039995 -0.3202405), wk = 0.0035211 k( 112) = ( 0.5841248 -0.0891343 -0.2929485), wk = 0.0035211 k( 113) = ( 0.5776537 -0.0742692 -0.2656565), wk = 0.0035211 k( 114) = ( 0.5711825 -0.0594041 -0.2383646), wk = 0.0035211 k( 115) = ( 0.5647114 -0.0445390 -0.2110726), wk = 0.0035211 k( 116) = ( 0.5582403 -0.0296738 -0.1837807), wk = 0.0035211 k( 117) = ( 0.5517691 -0.0148087 -0.1564887), wk = 0.0035211 k( 118) = ( 0.5452980 0.0000564 -0.1291967), wk = 0.0035211 k( 119) = ( 0.5388268 0.0149215 -0.1019048), wk = 0.0035211 k( 120) = ( 0.5323557 0.0297867 -0.0746128), wk = 0.0035211 k( 121) = ( 0.5258846 0.0446518 -0.0473208), wk = 0.0035211 k( 122) = ( 0.5194134 0.0595169 -0.0200288), wk = 0.0035211 k( 123) = ( 0.5129423 0.0743820 0.0072631), wk = 0.0035211 k( 124) = ( 0.5064711 0.0892472 0.0345551), wk = 0.0035211 k( 125) = ( 0.5000000 0.1041123 0.0618471), wk = 0.0035211 k( 126) = ( 0.5000000 0.1041123 0.0618471), wk = 0.0035211 k( 127) = ( 0.4687500 0.0976053 0.0579816), wk = 0.0035211 k( 128) = ( 0.4375000 0.0910983 0.0541162), wk = 0.0035211 k( 129) = ( 0.4062500 0.0845912 0.0502507), wk = 0.0035211 k( 130) = ( 0.3750000 0.0780842 0.0463853), wk = 0.0035211 k( 131) = ( 0.3437500 0.0715772 0.0425199), wk = 0.0035211 k( 132) = ( 0.3125000 0.0650702 0.0386544), wk = 0.0035211 k( 133) = ( 0.2812500 0.0585632 0.0347890), wk = 0.0035211 k( 134) = ( 0.2500000 0.0520561 0.0309235), wk = 0.0035211 k( 135) = ( 0.2187500 0.0455491 0.0270581), wk = 0.0035211 k( 136) = ( 0.1875000 0.0390421 0.0231927), wk = 0.0035211 k( 137) = ( 0.1562500 0.0325351 0.0193272), wk = 0.0035211 k( 138) = ( 0.1250000 0.0260281 0.0154618), wk = 0.0035211 k( 139) = ( 0.0937500 0.0195211 0.0115963), wk = 0.0035211 k( 140) = ( 0.0625000 0.0130140 0.0077309), wk = 0.0035211 k( 141) = ( 0.0312500 0.0065070 0.0038654), wk = 0.0035211 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 144) = ( 0.0065043 -0.0149412 -0.0274316), wk = 0.0035211 k( 145) = ( 0.0130085 -0.0298824 -0.0548633), wk = 0.0035211 k( 146) = ( 0.0195128 -0.0448236 -0.0822949), wk = 0.0035211 k( 147) = ( 0.0260170 -0.0597648 -0.1097266), wk = 0.0035211 k( 148) = ( 0.0325213 -0.0747060 -0.1371582), wk = 0.0035211 k( 149) = ( 0.0390255 -0.0896472 -0.1645898), wk = 0.0035211 k( 150) = ( 0.0455298 -0.1045884 -0.1920215), wk = 0.0035211 k( 151) = ( 0.0520341 -0.1195296 -0.2194531), wk = 0.0035211 k( 152) = ( 0.0585383 -0.1344708 -0.2468848), wk = 0.0035211 k( 153) = ( 0.0650426 -0.1494120 -0.2743164), wk = 0.0035211 k( 154) = ( 0.0715468 -0.1643532 -0.3017481), wk = 0.0035211 k( 155) = ( 0.0780511 -0.1792944 -0.3291797), wk = 0.0035211 k( 156) = ( 0.0845554 -0.1942356 -0.3566114), wk = 0.0035211 k( 157) = ( 0.0910596 -0.2091768 -0.3840430), wk = 0.0035211 k( 158) = ( 0.0975639 -0.2241180 -0.4114747), wk = 0.0035211 k( 159) = ( 0.1040681 -0.2390592 -0.4389063), wk = 0.0035211 k( 160) = ( 0.1105724 -0.2540004 -0.4663380), wk = 0.0035211 k( 161) = ( 0.1170767 -0.2689416 -0.4937696), wk = 0.0035211 k( 162) = ( 0.1235809 -0.2838828 -0.5212012), wk = 0.0035211 k( 163) = ( 0.1300852 -0.2988240 -0.5486329), wk = 0.0035211 k( 164) = ( 0.1365894 -0.3137652 -0.5760645), wk = 0.0035211 k( 165) = ( 0.1430937 -0.3287064 -0.6034962), wk = 0.0035211 k( 166) = ( 0.1495980 -0.3436477 -0.6309278), wk = 0.0035211 k( 167) = ( 0.1561022 -0.3585889 -0.6583595), wk = 0.0035211 k( 168) = ( 0.1626065 -0.3735301 -0.6857911), wk = 0.0035211 k( 169) = ( 0.1691107 -0.3884713 -0.7132228), wk = 0.0035211 k( 170) = ( 0.1756150 -0.4034125 -0.7406544), wk = 0.0035211 k( 171) = ( 0.1821193 -0.4183537 -0.7680861), wk = 0.0035211 k( 172) = ( 0.1886235 -0.4332949 -0.7955177), wk = 0.0035211 k( 173) = ( 0.1951278 -0.4482361 -0.8229493), wk = 0.0035211 k( 174) = ( 0.2016320 -0.4631773 -0.8503810), wk = 0.0035211 k( 175) = ( 0.2081363 -0.4781185 -0.8778126), wk = 0.0035211 k( 176) = ( 0.2146406 -0.4930597 -0.9052442), wk = 0.0035211 k( 177) = ( 0.2211448 -0.5080009 -0.9326759), wk = 0.0035211 k( 178) = ( 0.2276491 -0.5229421 -0.9601075), wk = 0.0035211 k( 179) = ( 0.2341533 -0.5378833 -0.9875392), wk = 0.0035211 k( 180) = ( 0.2406576 -0.5528245 -1.0149708), wk = 0.0035211 k( 181) = ( 0.2471618 -0.5677657 -1.0424025), wk = 0.0035211 k( 182) = ( 0.2536661 -0.5827069 -1.0698341), wk = 0.0035211 k( 183) = ( 0.2601704 -0.5976481 -1.0972658), wk = 0.0035211 k( 184) = ( 0.2666746 -0.6125893 -1.1246974), wk = 0.0035211 k( 185) = ( 0.2731789 -0.6275305 -1.1521290), wk = 0.0035211 k( 186) = ( 0.2796831 -0.6424717 -1.1795607), wk = 0.0035211 k( 187) = ( 0.2861874 -0.6574129 -1.2069923), wk = 0.0035211 k( 188) = ( 0.2926917 -0.6723541 -1.2344240), wk = 0.0035211 k( 189) = ( 0.2991959 -0.6872953 -1.2618556), wk = 0.0035211 k( 190) = ( 0.3057002 -0.7022365 -1.2892873), wk = 0.0035211 k( 191) = ( 0.3122044 -0.7171777 -1.3167189), wk = 0.0035211 k( 192) = ( 0.3187087 -0.7321189 -1.3441506), wk = 0.0035211 k( 193) = ( 0.3252130 -0.7470601 -1.3715822), wk = 0.0035211 k( 194) = ( 0.3317172 -0.7620013 -1.3990139), wk = 0.0035211 k( 195) = ( 0.3382215 -0.7769425 -1.4264455), wk = 0.0035211 k( 196) = ( 0.6617785 -0.6728302 -1.3645984), wk = 0.0035211 k( 197) = ( 0.6553074 -0.6417525 -1.3645984), wk = 0.0035211 k( 198) = ( 0.6488362 -0.6106748 -1.3645984), wk = 0.0035211 k( 199) = ( 0.6423651 -0.5795971 -1.3645984), wk = 0.0035211 k( 200) = ( 0.6358940 -0.5485194 -1.3645984), wk = 0.0035211 k( 201) = ( 0.6294228 -0.5174417 -1.3645984), wk = 0.0035211 k( 202) = ( 0.6229517 -0.4863640 -1.3645984), wk = 0.0035211 k( 203) = ( 0.6164805 -0.4552863 -1.3645984), wk = 0.0035211 k( 204) = ( 0.6100094 -0.4242086 -1.3645984), wk = 0.0035211 k( 205) = ( 0.6035383 -0.3931309 -1.3645984), wk = 0.0035211 k( 206) = ( 0.5970671 -0.3620532 -1.3645984), wk = 0.0035211 k( 207) = ( 0.5905960 -0.3309755 -1.3645984), wk = 0.0035211 k( 208) = ( 0.5841248 -0.2998978 -1.3645984), wk = 0.0035211 k( 209) = ( 0.5776537 -0.2688201 -1.3645984), wk = 0.0035211 k( 210) = ( 0.5711825 -0.2377424 -1.3645984), wk = 0.0035211 k( 211) = ( 0.5647114 -0.2066647 -1.3645984), wk = 0.0035211 k( 212) = ( 0.5582403 -0.1755870 -1.3645984), wk = 0.0035211 k( 213) = ( 0.5517691 -0.1445093 -1.3645984), wk = 0.0035211 k( 214) = ( 0.5452980 -0.1134316 -1.3645984), wk = 0.0035211 k( 215) = ( 0.5388268 -0.0823539 -1.3645984), wk = 0.0035211 k( 216) = ( 0.5323557 -0.0512762 -1.3645984), wk = 0.0035211 k( 217) = ( 0.5258846 -0.0201985 -1.3645984), wk = 0.0035211 k( 218) = ( 0.5194134 0.0108792 -1.3645984), wk = 0.0035211 k( 219) = ( 0.5129423 0.0419569 -1.3645984), wk = 0.0035211 k( 220) = ( 0.5064711 0.0730346 -1.3645984), wk = 0.0035211 k( 221) = ( 0.5000000 0.1041123 -1.3645984), wk = 0.0035211 k( 222) = ( 0.5000000 0.1041123 -1.3645984), wk = 0.0035211 k( 223) = ( 0.5269631 0.1097267 -1.3542906), wk = 0.0035211 k( 224) = ( 0.5539262 0.1153410 -1.3439827), wk = 0.0035211 k( 225) = ( 0.5808893 0.1209554 -1.3336749), wk = 0.0035211 k( 226) = ( 0.6078524 0.1265698 -1.3233671), wk = 0.0035211 k( 227) = ( 0.6348154 0.1321842 -1.3130592), wk = 0.0035211 k( 228) = ( 0.6617785 0.1377985 -1.3027513), wk = 0.0035211 k( 229) = ( 0.6617785 0.1377985 -1.3027513), wk = 0.0035211 k( 230) = ( 0.6580162 0.1370151 -1.2710165), wk = 0.0035211 k( 231) = ( 0.6542539 0.1362317 -1.2392816), wk = 0.0035211 k( 232) = ( 0.6504916 0.1354483 -1.2075468), wk = 0.0035211 k( 233) = ( 0.6467294 0.1346649 -1.1758120), wk = 0.0035211 k( 234) = ( 0.6429671 0.1338815 -1.1440771), wk = 0.0035211 k( 235) = ( 0.6392048 0.1330981 -1.1123423), wk = 0.0035211 k( 236) = ( 0.6354425 0.1323147 -1.0806074), wk = 0.0035211 k( 237) = ( 0.6316802 0.1315313 -1.0488726), wk = 0.0035211 k( 238) = ( 0.6279179 0.1307479 -1.0171377), wk = 0.0035211 k( 239) = ( 0.6241556 0.1299645 -0.9854029), wk = 0.0035211 k( 240) = ( 0.6203933 0.1291811 -0.9536680), wk = 0.0035211 k( 241) = ( 0.6166310 0.1283977 -0.9219332), wk = 0.0035211 k( 242) = ( 0.6128687 0.1276143 -0.8901984), wk = 0.0035211 k( 243) = ( 0.6091064 0.1268309 -0.8584635), wk = 0.0035211 k( 244) = ( 0.6053442 0.1260475 -0.8267287), wk = 0.0035211 k( 245) = ( 0.6015819 0.1252641 -0.7949938), wk = 0.0035211 k( 246) = ( 0.5978196 0.1244807 -0.7632590), wk = 0.0035211 k( 247) = ( 0.5940573 0.1236973 -0.7315241), wk = 0.0035211 k( 248) = ( 0.5902950 0.1229139 -0.6997893), wk = 0.0035211 k( 249) = ( 0.5865327 0.1221305 -0.6680544), wk = 0.0035211 k( 250) = ( 0.5827704 0.1213471 -0.6363196), wk = 0.0035211 k( 251) = ( 0.5790081 0.1205637 -0.6045847), wk = 0.0035211 k( 252) = ( 0.5752458 0.1197803 -0.5728499), wk = 0.0035211 k( 253) = ( 0.5714835 0.1189969 -0.5411150), wk = 0.0035211 k( 254) = ( 0.5677212 0.1182135 -0.5093802), wk = 0.0035211 k( 255) = ( 0.5639589 0.1174301 -0.4776453), wk = 0.0035211 k( 256) = ( 0.5601967 0.1166467 -0.4459105), wk = 0.0035211 k( 257) = ( 0.5564344 0.1158633 -0.4141756), wk = 0.0035211 k( 258) = ( 0.5526721 0.1150799 -0.3824408), wk = 0.0035211 k( 259) = ( 0.5489098 0.1142965 -0.3507059), wk = 0.0035211 k( 260) = ( 0.5451475 0.1135131 -0.3189711), wk = 0.0035211 k( 261) = ( 0.5413852 0.1127297 -0.2872362), wk = 0.0035211 k( 262) = ( 0.5376229 0.1119463 -0.2555014), wk = 0.0035211 k( 263) = ( 0.5338606 0.1111629 -0.2237665), wk = 0.0035211 k( 264) = ( 0.5300983 0.1103795 -0.1920317), wk = 0.0035211 k( 265) = ( 0.5263360 0.1095961 -0.1602969), wk = 0.0035211 k( 266) = ( 0.5225737 0.1088127 -0.1285620), wk = 0.0035211 k( 267) = ( 0.5188115 0.1080293 -0.0968272), wk = 0.0035211 k( 268) = ( 0.5150492 0.1072459 -0.0650923), wk = 0.0035211 k( 269) = ( 0.5112869 0.1064625 -0.0333575), wk = 0.0035211 k( 270) = ( 0.5075246 0.1056791 -0.0016226), wk = 0.0035211 k( 271) = ( 0.5037623 0.1048957 0.0301122), wk = 0.0035211 k( 272) = ( 0.5000000 0.1041123 0.0618471), wk = 0.0035211 k( 273) = ( 0.5000000 -1.1485706 -0.6822992), wk = 0.0035211 k( 274) = ( 0.5294143 -1.1391059 -0.6766768), wk = 0.0035211 k( 275) = ( 0.5588285 -1.1296411 -0.6710543), wk = 0.0035211 k( 276) = ( 0.5882428 -1.1201764 -0.6654318), wk = 0.0035211 k( 277) = ( 0.6176571 -1.1107116 -0.6598094), wk = 0.0035211 k( 278) = ( 0.6470714 -1.1012469 -0.6541869), wk = 0.0035211 k( 279) = ( 0.6764857 -1.0917821 -0.6485644), wk = 0.0035211 k( 280) = ( 0.7058999 -1.0823174 -0.6429420), wk = 0.0035211 k( 281) = ( 0.7353142 -1.0728526 -0.6373195), wk = 0.0035211 k( 282) = ( 0.7647285 -1.0633879 -0.6316971), wk = 0.0035211 k( 283) = ( 0.7941428 -1.0539231 -0.6260746), wk = 0.0035211 k( 284) = ( 0.8235571 -1.0444584 -0.6204521), wk = 0.0035211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0111111 -0.0000000 0.0000000), wk = 0.0035211 k( 3) = ( 0.0222222 -0.0000000 0.0000000), wk = 0.0035211 k( 4) = ( 0.0333333 -0.0000000 0.0000000), wk = 0.0035211 k( 5) = ( 0.0444444 -0.0000000 0.0000000), wk = 0.0035211 k( 6) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0035211 k( 7) = ( 0.0666667 -0.0000000 0.0000000), wk = 0.0035211 k( 8) = ( 0.0777778 -0.0000000 0.0000000), wk = 0.0035211 k( 9) = ( 0.0888889 -0.0000000 -0.0000000), wk = 0.0035211 k( 10) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0035211 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0035211 k( 12) = ( 0.1222222 -0.0000000 -0.0000000), wk = 0.0035211 k( 13) = ( 0.1333333 -0.0000000 0.0000000), wk = 0.0035211 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0035211 k( 15) = ( 0.1555556 -0.0000000 0.0000000), wk = 0.0035211 k( 16) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0035211 k( 17) = ( 0.1777778 -0.0000000 -0.0000000), wk = 0.0035211 k( 18) = ( 0.1888889 -0.0000000 0.0000000), wk = 0.0035211 k( 19) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0035211 k( 20) = ( 0.2111111 -0.0000000 0.0000000), wk = 0.0035211 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0035211 k( 22) = ( 0.2333333 -0.0000000 0.0000000), wk = 0.0035211 k( 23) = ( 0.2444444 -0.0000000 -0.0000000), wk = 0.0035211 k( 24) = ( 0.2555556 -0.0000000 0.0000000), wk = 0.0035211 k( 25) = ( 0.2666667 -0.0000000 0.0000000), wk = 0.0035211 k( 26) = ( 0.2777778 -0.0000000 0.0000000), wk = 0.0035211 k( 27) = ( 0.2888889 -0.0000000 0.0000000), wk = 0.0035211 k( 28) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0035211 k( 29) = ( 0.3111111 -0.0000000 0.0000000), wk = 0.0035211 k( 30) = ( 0.3222222 -0.0000000 0.0000000), wk = 0.0035211 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0035211 k( 32) = ( 0.3444444 -0.0000000 0.0000000), wk = 0.0035211 k( 33) = ( 0.3555556 -0.0000000 -0.0000000), wk = 0.0035211 k( 34) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0035211 k( 35) = ( 0.3777778 -0.0000000 0.0000000), wk = 0.0035211 k( 36) = ( 0.3888889 -0.0000000 0.0000000), wk = 0.0035211 k( 37) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0035211 k( 38) = ( 0.4111111 -0.0000000 0.0000000), wk = 0.0035211 k( 39) = ( 0.4222222 -0.0000000 0.0000000), wk = 0.0035211 k( 40) = ( 0.4333333 -0.0000000 0.0000000), wk = 0.0035211 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0035211 k( 42) = ( 0.4555556 -0.0000000 0.0000000), wk = 0.0035211 k( 43) = ( 0.4666667 -0.0000000 0.0000000), wk = 0.0035211 k( 44) = ( 0.4777778 -0.0000000 0.0000000), wk = 0.0035211 k( 45) = ( 0.4888889 -0.0000000 -0.0000000), wk = 0.0035211 k( 46) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0035211 k( 47) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0035211 k( 48) = ( 0.5000000 0.0065349 -0.0065349), wk = 0.0035211 k( 49) = ( 0.5000000 0.0130698 -0.0130698), wk = 0.0035211 k( 50) = ( 0.5000000 0.0196048 -0.0196048), wk = 0.0035211 k( 51) = ( 0.5000000 0.0261397 -0.0261397), wk = 0.0035211 k( 52) = ( 0.5000000 0.0326746 -0.0326746), wk = 0.0035211 k( 53) = ( 0.5000000 0.0392095 -0.0392095), wk = 0.0035211 k( 54) = ( 0.5000000 0.0457445 -0.0457445), wk = 0.0035211 k( 55) = ( 0.5000000 0.0522794 -0.0522794), wk = 0.0035211 k( 56) = ( 0.5000000 0.0588143 -0.0588143), wk = 0.0035211 k( 57) = ( 0.5000000 0.0653492 -0.0653492), wk = 0.0035211 k( 58) = ( 0.5000000 0.0718842 -0.0718842), wk = 0.0035211 k( 59) = ( 0.5000000 0.0784191 -0.0784191), wk = 0.0035211 k( 60) = ( 0.5000000 0.0849540 -0.0849540), wk = 0.0035211 k( 61) = ( 0.5000000 0.0914889 -0.0914889), wk = 0.0035211 k( 62) = ( 0.5000000 0.0980239 -0.0980239), wk = 0.0035211 k( 63) = ( 0.5000000 0.1045588 -0.1045588), wk = 0.0035211 k( 64) = ( 0.5000000 0.1110937 -0.1110937), wk = 0.0035211 k( 65) = ( 0.5000000 0.1176286 -0.1176286), wk = 0.0035211 k( 66) = ( 0.5000000 0.1241636 -0.1241636), wk = 0.0035211 k( 67) = ( 0.5000000 0.1306985 -0.1306985), wk = 0.0035211 k( 68) = ( 0.5000000 0.1372334 -0.1372334), wk = 0.0035211 k( 69) = ( 0.5000000 0.1437683 -0.1437683), wk = 0.0035211 k( 70) = ( 0.5000000 0.1503033 -0.1503033), wk = 0.0035211 k( 71) = ( 0.5000000 0.1568382 -0.1568382), wk = 0.0035211 k( 72) = ( 0.5000000 0.1633731 -0.1633731), wk = 0.0035211 k( 73) = ( 0.5000000 0.1699080 -0.1699080), wk = 0.0035211 k( 74) = ( 0.5000000 0.1764429 -0.1764430), wk = 0.0035211 k( 75) = ( 0.8235571 0.5000000 0.1764430), wk = 0.0035211 k( 76) = ( 0.8170859 0.5000000 0.1829141), wk = 0.0035211 k( 77) = ( 0.8106148 0.5000000 0.1893852), wk = 0.0035211 k( 78) = ( 0.8041436 0.5000000 0.1958564), wk = 0.0035211 k( 79) = ( 0.7976725 0.5000000 0.2023275), wk = 0.0035211 k( 80) = ( 0.7912013 0.5000000 0.2087987), wk = 0.0035211 k( 81) = ( 0.7847302 0.5000000 0.2152698), wk = 0.0035211 k( 82) = ( 0.7782591 0.5000000 0.2217409), wk = 0.0035211 k( 83) = ( 0.7717879 0.5000000 0.2282121), wk = 0.0035211 k( 84) = ( 0.7653168 0.5000000 0.2346832), wk = 0.0035211 k( 85) = ( 0.7588456 0.5000000 0.2411544), wk = 0.0035211 k( 86) = ( 0.7523745 0.5000000 0.2476255), wk = 0.0035211 k( 87) = ( 0.7459034 0.5000000 0.2540966), wk = 0.0035211 k( 88) = ( 0.7394322 0.5000000 0.2605678), wk = 0.0035211 k( 89) = ( 0.7329611 0.5000000 0.2670389), wk = 0.0035211 k( 90) = ( 0.7264899 0.5000000 0.2735101), wk = 0.0035211 k( 91) = ( 0.7200188 0.5000000 0.2799812), wk = 0.0035211 k( 92) = ( 0.7135476 0.5000000 0.2864524), wk = 0.0035211 k( 93) = ( 0.7070765 0.5000000 0.2929235), wk = 0.0035211 k( 94) = ( 0.7006054 0.5000000 0.2993946), wk = 0.0035211 k( 95) = ( 0.6941342 0.5000000 0.3058658), wk = 0.0035211 k( 96) = ( 0.6876631 0.5000000 0.3123369), wk = 0.0035211 k( 97) = ( 0.6811919 0.5000000 0.3188081), wk = 0.0035211 k( 98) = ( 0.6747208 0.5000000 0.3252792), wk = 0.0035211 k( 99) = ( 0.6682497 0.5000000 0.3317503), wk = 0.0035211 k( 100) = ( 0.6617785 0.5000000 0.3382215), wk = 0.0035211 k( 101) = ( 0.6553074 0.5000000 0.3446926), wk = 0.0035211 k( 102) = ( 0.6488362 0.5000000 0.3511638), wk = 0.0035211 k( 103) = ( 0.6423651 0.5000000 0.3576349), wk = 0.0035211 k( 104) = ( 0.6358940 0.5000000 0.3641060), wk = 0.0035211 k( 105) = ( 0.6294228 0.5000000 0.3705772), wk = 0.0035211 k( 106) = ( 0.6229517 0.5000000 0.3770483), wk = 0.0035211 k( 107) = ( 0.6164805 0.5000000 0.3835195), wk = 0.0035211 k( 108) = ( 0.6100094 0.5000000 0.3899906), wk = 0.0035211 k( 109) = ( 0.6035383 0.5000000 0.3964617), wk = 0.0035211 k( 110) = ( 0.5970671 0.5000000 0.4029329), wk = 0.0035211 k( 111) = ( 0.5905960 0.5000000 0.4094040), wk = 0.0035211 k( 112) = ( 0.5841248 0.5000000 0.4158752), wk = 0.0035211 k( 113) = ( 0.5776537 0.5000000 0.4223463), wk = 0.0035211 k( 114) = ( 0.5711825 0.5000000 0.4288175), wk = 0.0035211 k( 115) = ( 0.5647114 0.5000000 0.4352886), wk = 0.0035211 k( 116) = ( 0.5582403 0.5000000 0.4417597), wk = 0.0035211 k( 117) = ( 0.5517691 0.5000000 0.4482309), wk = 0.0035211 k( 118) = ( 0.5452980 0.5000000 0.4547020), wk = 0.0035211 k( 119) = ( 0.5388268 0.5000000 0.4611732), wk = 0.0035211 k( 120) = ( 0.5323557 0.5000000 0.4676443), wk = 0.0035211 k( 121) = ( 0.5258846 0.5000000 0.4741154), wk = 0.0035211 k( 122) = ( 0.5194134 0.5000000 0.4805866), wk = 0.0035211 k( 123) = ( 0.5129423 0.5000000 0.4870577), wk = 0.0035211 k( 124) = ( 0.5064711 0.5000000 0.4935289), wk = 0.0035211 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 127) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0035211 k( 128) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0035211 k( 129) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0035211 k( 130) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0035211 k( 131) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0035211 k( 132) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0035211 k( 133) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0035211 k( 134) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035211 k( 135) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0035211 k( 136) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0035211 k( 137) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0035211 k( 138) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0035211 k( 139) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0035211 k( 140) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0035211 k( 141) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0035211 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 144) = ( 0.0065043 -0.0000000 -0.0065043), wk = 0.0035211 k( 145) = ( 0.0130085 -0.0000000 -0.0130085), wk = 0.0035211 k( 146) = ( 0.0195128 -0.0000000 -0.0195128), wk = 0.0035211 k( 147) = ( 0.0260170 -0.0000000 -0.0260170), wk = 0.0035211 k( 148) = ( 0.0325213 -0.0000000 -0.0325213), wk = 0.0035211 k( 149) = ( 0.0390255 -0.0000000 -0.0390256), wk = 0.0035211 k( 150) = ( 0.0455298 -0.0000000 -0.0455298), wk = 0.0035211 k( 151) = ( 0.0520341 -0.0000000 -0.0520341), wk = 0.0035211 k( 152) = ( 0.0585383 -0.0000000 -0.0585383), wk = 0.0035211 k( 153) = ( 0.0650426 -0.0000000 -0.0650426), wk = 0.0035211 k( 154) = ( 0.0715468 -0.0000000 -0.0715469), wk = 0.0035211 k( 155) = ( 0.0780511 -0.0000000 -0.0780511), wk = 0.0035211 k( 156) = ( 0.0845554 -0.0000000 -0.0845554), wk = 0.0035211 k( 157) = ( 0.0910596 -0.0000000 -0.0910596), wk = 0.0035211 k( 158) = ( 0.0975639 -0.0000000 -0.0975639), wk = 0.0035211 k( 159) = ( 0.1040681 -0.0000000 -0.1040682), wk = 0.0035211 k( 160) = ( 0.1105724 -0.0000000 -0.1105724), wk = 0.0035211 k( 161) = ( 0.1170767 -0.0000000 -0.1170767), wk = 0.0035211 k( 162) = ( 0.1235809 -0.0000000 -0.1235809), wk = 0.0035211 k( 163) = ( 0.1300852 -0.0000000 -0.1300852), wk = 0.0035211 k( 164) = ( 0.1365894 -0.0000000 -0.1365894), wk = 0.0035211 k( 165) = ( 0.1430937 -0.0000000 -0.1430937), wk = 0.0035211 k( 166) = ( 0.1495980 -0.0000000 -0.1495980), wk = 0.0035211 k( 167) = ( 0.1561022 -0.0000000 -0.1561022), wk = 0.0035211 k( 168) = ( 0.1626065 -0.0000000 -0.1626065), wk = 0.0035211 k( 169) = ( 0.1691107 -0.0000000 -0.1691107), wk = 0.0035211 k( 170) = ( 0.1756150 0.0000000 -0.1756150), wk = 0.0035211 k( 171) = ( 0.1821193 -0.0000000 -0.1821193), wk = 0.0035211 k( 172) = ( 0.1886235 -0.0000000 -0.1886235), wk = 0.0035211 k( 173) = ( 0.1951278 -0.0000000 -0.1951278), wk = 0.0035211 k( 174) = ( 0.2016320 -0.0000000 -0.2016320), wk = 0.0035211 k( 175) = ( 0.2081363 -0.0000000 -0.2081363), wk = 0.0035211 k( 176) = ( 0.2146406 -0.0000000 -0.2146406), wk = 0.0035211 k( 177) = ( 0.2211448 -0.0000000 -0.2211448), wk = 0.0035211 k( 178) = ( 0.2276491 -0.0000000 -0.2276491), wk = 0.0035211 k( 179) = ( 0.2341533 -0.0000000 -0.2341533), wk = 0.0035211 k( 180) = ( 0.2406576 -0.0000000 -0.2406576), wk = 0.0035211 k( 181) = ( 0.2471618 -0.0000000 -0.2471619), wk = 0.0035211 k( 182) = ( 0.2536661 -0.0000000 -0.2536661), wk = 0.0035211 k( 183) = ( 0.2601704 -0.0000000 -0.2601704), wk = 0.0035211 k( 184) = ( 0.2666746 -0.0000000 -0.2666746), wk = 0.0035211 k( 185) = ( 0.2731789 -0.0000000 -0.2731789), wk = 0.0035211 k( 186) = ( 0.2796831 -0.0000000 -0.2796831), wk = 0.0035211 k( 187) = ( 0.2861874 -0.0000000 -0.2861874), wk = 0.0035211 k( 188) = ( 0.2926917 -0.0000000 -0.2926917), wk = 0.0035211 k( 189) = ( 0.2991959 -0.0000000 -0.2991959), wk = 0.0035211 k( 190) = ( 0.3057002 -0.0000000 -0.3057002), wk = 0.0035211 k( 191) = ( 0.3122044 -0.0000000 -0.3122044), wk = 0.0035211 k( 192) = ( 0.3187087 -0.0000000 -0.3187087), wk = 0.0035211 k( 193) = ( 0.3252130 -0.0000000 -0.3252130), wk = 0.0035211 k( 194) = ( 0.3317172 -0.0000000 -0.3317172), wk = 0.0035211 k( 195) = ( 0.3382215 -0.0000000 -0.3382215), wk = 0.0035211 k( 196) = ( 0.6617785 0.3382215 0.0000000), wk = 0.0035211 k( 197) = ( 0.6553074 0.3446926 -0.0000000), wk = 0.0035211 k( 198) = ( 0.6488362 0.3511638 0.0000000), wk = 0.0035211 k( 199) = ( 0.6423651 0.3576349 0.0000000), wk = 0.0035211 k( 200) = ( 0.6358940 0.3641060 -0.0000000), wk = 0.0035211 k( 201) = ( 0.6294228 0.3705772 0.0000000), wk = 0.0035211 k( 202) = ( 0.6229517 0.3770483 -0.0000000), wk = 0.0035211 k( 203) = ( 0.6164805 0.3835195 0.0000000), wk = 0.0035211 k( 204) = ( 0.6100094 0.3899906 0.0000000), wk = 0.0035211 k( 205) = ( 0.6035383 0.3964617 0.0000000), wk = 0.0035211 k( 206) = ( 0.5970671 0.4029329 0.0000000), wk = 0.0035211 k( 207) = ( 0.5905960 0.4094040 0.0000000), wk = 0.0035211 k( 208) = ( 0.5841248 0.4158752 0.0000000), wk = 0.0035211 k( 209) = ( 0.5776537 0.4223463 -0.0000000), wk = 0.0035211 k( 210) = ( 0.5711825 0.4288174 0.0000000), wk = 0.0035211 k( 211) = ( 0.5647114 0.4352886 -0.0000000), wk = 0.0035211 k( 212) = ( 0.5582403 0.4417597 0.0000000), wk = 0.0035211 k( 213) = ( 0.5517691 0.4482309 0.0000000), wk = 0.0035211 k( 214) = ( 0.5452980 0.4547020 0.0000000), wk = 0.0035211 k( 215) = ( 0.5388268 0.4611731 -0.0000000), wk = 0.0035211 k( 216) = ( 0.5323557 0.4676443 0.0000000), wk = 0.0035211 k( 217) = ( 0.5258846 0.4741154 -0.0000000), wk = 0.0035211 k( 218) = ( 0.5194134 0.4805866 0.0000000), wk = 0.0035211 k( 219) = ( 0.5129423 0.4870577 0.0000000), wk = 0.0035211 k( 220) = ( 0.5064711 0.4935289 0.0000000), wk = 0.0035211 k( 221) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 222) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 223) = ( 0.5269631 0.5269631 0.0294072), wk = 0.0035211 k( 224) = ( 0.5539262 0.5539262 0.0588143), wk = 0.0035211 k( 225) = ( 0.5808893 0.5808893 0.0882215), wk = 0.0035211 k( 226) = ( 0.6078524 0.6078524 0.1176286), wk = 0.0035211 k( 227) = ( 0.6348154 0.6348154 0.1470358), wk = 0.0035211 k( 228) = ( 0.6617785 0.6617785 0.1764430), wk = 0.0035211 k( 229) = ( 0.6617785 0.6617785 0.1764430), wk = 0.0035211 k( 230) = ( 0.6580162 0.6580162 0.1839675), wk = 0.0035211 k( 231) = ( 0.6542539 0.6542539 0.1914921), wk = 0.0035211 k( 232) = ( 0.6504916 0.6504916 0.1990167), wk = 0.0035211 k( 233) = ( 0.6467294 0.6467294 0.2065413), wk = 0.0035211 k( 234) = ( 0.6429671 0.6429671 0.2140659), wk = 0.0035211 k( 235) = ( 0.6392048 0.6392048 0.2215905), wk = 0.0035211 k( 236) = ( 0.6354425 0.6354425 0.2291150), wk = 0.0035211 k( 237) = ( 0.6316802 0.6316802 0.2366396), wk = 0.0035211 k( 238) = ( 0.6279179 0.6279179 0.2441642), wk = 0.0035211 k( 239) = ( 0.6241556 0.6241556 0.2516888), wk = 0.0035211 k( 240) = ( 0.6203933 0.6203933 0.2592134), wk = 0.0035211 k( 241) = ( 0.6166310 0.6166310 0.2667379), wk = 0.0035211 k( 242) = ( 0.6128687 0.6128687 0.2742625), wk = 0.0035211 k( 243) = ( 0.6091064 0.6091064 0.2817871), wk = 0.0035211 k( 244) = ( 0.6053442 0.6053442 0.2893117), wk = 0.0035211 k( 245) = ( 0.6015819 0.6015819 0.2968363), wk = 0.0035211 k( 246) = ( 0.5978196 0.5978196 0.3043609), wk = 0.0035211 k( 247) = ( 0.5940573 0.5940573 0.3118854), wk = 0.0035211 k( 248) = ( 0.5902950 0.5902950 0.3194100), wk = 0.0035211 k( 249) = ( 0.5865327 0.5865327 0.3269346), wk = 0.0035211 k( 250) = ( 0.5827704 0.5827704 0.3344592), wk = 0.0035211 k( 251) = ( 0.5790081 0.5790081 0.3419838), wk = 0.0035211 k( 252) = ( 0.5752458 0.5752458 0.3495084), wk = 0.0035211 k( 253) = ( 0.5714835 0.5714835 0.3570329), wk = 0.0035211 k( 254) = ( 0.5677212 0.5677212 0.3645575), wk = 0.0035211 k( 255) = ( 0.5639589 0.5639589 0.3720821), wk = 0.0035211 k( 256) = ( 0.5601967 0.5601967 0.3796067), wk = 0.0035211 k( 257) = ( 0.5564344 0.5564344 0.3871313), wk = 0.0035211 k( 258) = ( 0.5526721 0.5526721 0.3946558), wk = 0.0035211 k( 259) = ( 0.5489098 0.5489098 0.4021804), wk = 0.0035211 k( 260) = ( 0.5451475 0.5451475 0.4097050), wk = 0.0035211 k( 261) = ( 0.5413852 0.5413852 0.4172296), wk = 0.0035211 k( 262) = ( 0.5376229 0.5376229 0.4247542), wk = 0.0035211 k( 263) = ( 0.5338606 0.5338606 0.4322788), wk = 0.0035211 k( 264) = ( 0.5300983 0.5300983 0.4398033), wk = 0.0035211 k( 265) = ( 0.5263360 0.5263360 0.4473279), wk = 0.0035211 k( 266) = ( 0.5225737 0.5225737 0.4548525), wk = 0.0035211 k( 267) = ( 0.5188115 0.5188115 0.4623771), wk = 0.0035211 k( 268) = ( 0.5150492 0.5150492 0.4699017), wk = 0.0035211 k( 269) = ( 0.5112869 0.5112869 0.4774263), wk = 0.0035211 k( 270) = ( 0.5075246 0.5075246 0.4849508), wk = 0.0035211 k( 271) = ( 0.5037623 0.5037623 0.4924754), wk = 0.0035211 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 273) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0035211 k( 274) = ( 0.5294143 0.0307474 0.0307474), wk = 0.0035211 k( 275) = ( 0.5588285 0.0614948 0.0614948), wk = 0.0035211 k( 276) = ( 0.5882428 0.0922422 0.0922422), wk = 0.0035211 k( 277) = ( 0.6176571 0.1229896 0.1229896), wk = 0.0035211 k( 278) = ( 0.6470714 0.1537370 0.1537370), wk = 0.0035211 k( 279) = ( 0.6764857 0.1844844 0.1844844), wk = 0.0035211 k( 280) = ( 0.7058999 0.2152318 0.2152319), wk = 0.0035211 k( 281) = ( 0.7353142 0.2459793 0.2459793), wk = 0.0035211 k( 282) = ( 0.7647285 0.2767267 0.2767267), wk = 0.0035211 k( 283) = ( 0.7941428 0.3074741 0.3074741), wk = 0.0035211 k( 284) = ( 0.8235571 0.3382215 0.3382215), wk = 0.0035211 Dense grid: 62193 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 23845 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 170, 36) NL pseudopotentials 0.17 Mb ( 85, 130) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.01 Mb ( 1728) G-vector shells 0.01 Mb ( 1448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 170, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 130, 2, 36) The potential is recalculated from file : ./Sb2TeSe2.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 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.4 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 5.4 secs Computing kpt #: 6 total cpu time spent up to now is 5.8 secs Computing kpt #: 7 total cpu time spent up to now is 6.3 secs Computing kpt #: 8 total cpu time spent up to now is 6.8 secs Computing kpt #: 9 total cpu time spent up to now is 7.3 secs Computing kpt #: 10 total cpu time spent up to now is 7.8 secs Computing kpt #: 11 total cpu time spent up to now is 8.3 secs Computing kpt #: 12 total cpu time spent up to now is 8.8 secs Computing kpt #: 13 total cpu time spent up to now is 9.3 secs Computing kpt #: 14 total cpu time spent up to now is 9.8 secs Computing kpt #: 15 total cpu time spent up to now is 10.3 secs Computing kpt #: 16 total cpu time spent up to now is 10.8 secs Computing kpt #: 17 total cpu time spent up to now is 11.3 secs Computing kpt #: 18 total cpu time spent up to now is 11.8 secs Computing kpt #: 19 total cpu time spent up to now is 12.3 secs Computing kpt #: 20 total cpu time spent up to now is 12.8 secs Computing kpt #: 21 total cpu time spent up to now is 13.3 secs Computing kpt #: 22 total cpu time spent up to now is 13.8 secs Computing kpt #: 23 total cpu time spent up to now is 14.3 secs Computing kpt #: 24 total cpu time spent up to now is 14.8 secs Computing kpt #: 25 total cpu time spent up to now is 15.3 secs Computing kpt #: 26 total cpu time spent up to now is 15.7 secs Computing kpt #: 27 total cpu time spent up to now is 16.2 secs Computing kpt #: 28 total cpu time spent up to now is 16.7 secs Computing kpt #: 29 total cpu time spent up to now is 17.2 secs Computing kpt #: 30 total cpu time spent up to now is 17.7 secs Computing kpt #: 31 total cpu time spent up to now is 18.1 secs Computing kpt #: 32 total cpu time spent up to now is 18.6 secs Computing kpt #: 33 total cpu time spent up to now is 19.1 secs Computing kpt #: 34 total cpu time spent up to now is 19.6 secs Computing kpt #: 35 total cpu time spent up to now is 20.1 secs Computing kpt #: 36 total cpu time spent up to now is 20.9 secs Computing kpt #: 37 total cpu time spent up to now is 21.4 secs Computing kpt #: 38 total cpu time spent up to now is 21.8 secs Computing kpt #: 39 total cpu time spent up to now is 22.3 secs Computing kpt #: 40 total cpu time spent up to now is 22.8 secs Computing kpt #: 41 total cpu time spent up to now is 23.3 secs Computing kpt #: 42 total cpu time spent up to now is 23.8 secs Computing kpt #: 43 total cpu time spent up to now is 24.3 secs Computing kpt #: 44 total cpu time spent up to now is 24.8 secs Computing kpt #: 45 total cpu time spent up to now is 25.3 secs Computing kpt #: 46 total cpu time spent up to now is 25.8 secs Computing kpt #: 47 total cpu time spent up to now is 26.3 secs Computing kpt #: 48 total cpu time spent up to now is 26.8 secs Computing kpt #: 49 total cpu time spent up to now is 27.3 secs Computing kpt #: 50 total cpu time spent up to now is 27.8 secs Computing kpt #: 51 total cpu time spent up to now is 28.3 secs Computing kpt #: 52 total cpu time spent up to now is 28.7 secs Computing kpt #: 53 total cpu time spent up to now is 29.2 secs Computing kpt #: 54 total cpu time spent up to now is 29.7 secs Computing kpt #: 55 total cpu time spent up to now is 30.2 secs Computing kpt #: 56 total cpu time spent up to now is 30.7 secs Computing kpt #: 57 total cpu time spent up to now is 31.2 secs Computing kpt #: 58 total cpu time spent up to now is 31.6 secs Computing kpt #: 59 total cpu time spent up to now is 32.1 secs Computing kpt #: 60 total cpu time spent up to now is 32.6 secs Computing kpt #: 61 total cpu time spent up to now is 33.0 secs Computing kpt #: 62 total cpu time spent up to now is 33.5 secs Computing kpt #: 63 total cpu time spent up to now is 33.9 secs Computing kpt #: 64 total cpu time spent up to now is 34.4 secs Computing kpt #: 65 total cpu time spent up to now is 34.9 secs Computing kpt #: 66 total cpu time spent up to now is 35.3 secs Computing kpt #: 67 total cpu time spent up to now is 36.6 secs Computing kpt #: 68 total cpu time spent up to now is 37.1 secs Computing kpt #: 69 total cpu time spent up to now is 37.6 secs Computing kpt #: 70 total cpu time spent up to now is 38.2 secs Computing kpt #: 71 total cpu time spent up to now is 38.8 secs Computing kpt #: 72 total cpu time spent up to now is 39.2 secs Computing kpt #: 73 total cpu time spent up to now is 39.7 secs Computing kpt #: 74 total cpu time spent up to now is 40.2 secs Computing kpt #: 75 total cpu time spent up to now is 40.7 secs Computing kpt #: 76 total cpu time spent up to now is 41.2 secs Computing kpt #: 77 total cpu time spent up to now is 41.6 secs Computing kpt #: 78 total cpu time spent up to now is 42.1 secs Computing kpt #: 79 total cpu time spent up to now is 42.5 secs Computing kpt #: 80 total cpu time spent up to now is 43.0 secs Computing kpt #: 81 total cpu time spent up to now is 43.4 secs Computing kpt #: 82 total cpu time spent up to now is 43.9 secs Computing kpt #: 83 total cpu time spent up to now is 44.3 secs Computing kpt #: 84 total cpu time spent up to now is 44.8 secs Computing kpt #: 85 total cpu time spent up to now is 45.2 secs Computing kpt #: 86 total cpu time spent up to now is 45.6 secs Computing kpt #: 87 total cpu time spent up to now is 46.1 secs Computing kpt #: 88 total cpu time spent up to now is 46.5 secs Computing kpt #: 89 total cpu time spent up to now is 46.9 secs Computing kpt #: 90 total cpu time spent up to now is 47.4 secs Computing kpt #: 91 total cpu time spent up to now is 47.8 secs Computing kpt #: 92 total cpu time spent up to now is 48.3 secs Computing kpt #: 93 total cpu time spent up to now is 48.7 secs Computing kpt #: 94 total cpu time spent up to now is 49.2 secs Computing kpt #: 95 total cpu time spent up to now is 49.6 secs Computing kpt #: 96 total cpu time spent up to now is 50.1 secs Computing kpt #: 97 total cpu time spent up to now is 50.6 secs Computing kpt #: 98 total cpu time spent up to now is 51.2 secs Computing kpt #: 99 total cpu time spent up to now is 51.7 secs Computing kpt #: 100 total cpu time spent up to now is 52.2 secs Computing kpt #: 101 total cpu time spent up to now is 52.6 secs Computing kpt #: 102 total cpu time spent up to now is 53.1 secs Computing kpt #: 103 total cpu time spent up to now is 53.6 secs Computing kpt #: 104 total cpu time spent up to now is 54.1 secs Computing kpt #: 105 total cpu time spent up to now is 54.6 secs Computing kpt #: 106 total cpu time spent up to now is 55.0 secs Computing kpt #: 107 total cpu time spent up to now is 55.5 secs Computing kpt #: 108 total cpu time spent up to now is 56.0 secs Computing kpt #: 109 total cpu time spent up to now is 56.5 secs Computing kpt #: 110 total cpu time spent up to now is 57.0 secs Computing kpt #: 111 total cpu time spent up to now is 57.5 secs Computing kpt #: 112 total cpu time spent up to now is 58.0 secs Computing kpt #: 113 total cpu time spent up to now is 58.5 secs Computing kpt #: 114 total cpu time spent up to now is 58.9 secs Computing kpt #: 115 total cpu time spent up to now is 59.4 secs Computing kpt #: 116 total cpu time spent up to now is 59.9 secs Computing kpt #: 117 total cpu time spent up to now is 60.4 secs Computing kpt #: 118 total cpu time spent up to now is 60.9 secs Computing kpt #: 119 total cpu time spent up to now is 61.4 secs Computing kpt #: 120 total cpu time spent up to now is 61.9 secs Computing kpt #: 121 total cpu time spent up to now is 62.4 secs Computing kpt #: 122 total cpu time spent up to now is 62.9 secs Computing kpt #: 123 total cpu time spent up to now is 63.3 secs Computing kpt #: 124 total cpu time spent up to now is 63.8 secs Computing kpt #: 125 total cpu time spent up to now is 64.3 secs Computing kpt #: 126 total cpu time spent up to now is 64.8 secs Computing kpt #: 127 total cpu time spent up to now is 65.2 secs Computing kpt #: 128 total cpu time spent up to now is 65.7 secs Computing kpt #: 129 total cpu time spent up to now is 66.2 secs Computing kpt #: 130 total cpu time spent up to now is 66.7 secs Computing kpt #: 131 total cpu time spent up to now is 67.2 secs Computing kpt #: 132 total cpu time spent up to now is 67.7 secs Computing kpt #: 133 total cpu time spent up to now is 68.2 secs Computing kpt #: 134 total cpu time spent up to now is 68.6 secs Computing kpt #: 135 total cpu time spent up to now is 69.1 secs Computing kpt #: 136 total cpu time spent up to now is 69.6 secs Computing kpt #: 137 total cpu time spent up to now is 70.1 secs Computing kpt #: 138 total cpu time spent up to now is 70.5 secs Computing kpt #: 139 total cpu time spent up to now is 71.0 secs Computing kpt #: 140 total cpu time spent up to now is 71.5 secs Computing kpt #: 141 total cpu time spent up to now is 71.9 secs Computing kpt #: 142 total cpu time spent up to now is 72.4 secs Computing kpt #: 143 total cpu time spent up to now is 72.9 secs Computing kpt #: 144 total cpu time spent up to now is 73.3 secs Computing kpt #: 145 total cpu time spent up to now is 73.8 secs Computing kpt #: 146 total cpu time spent up to now is 74.3 secs Computing kpt #: 147 total cpu time spent up to now is 74.8 secs Computing kpt #: 148 total cpu time spent up to now is 75.2 secs Computing kpt #: 149 total cpu time spent up to now is 75.7 secs Computing kpt #: 150 total cpu time spent up to now is 76.2 secs Computing kpt #: 151 total cpu time spent up to now is 76.7 secs Computing kpt #: 152 total cpu time spent up to now is 77.2 secs Computing kpt #: 153 total cpu time spent up to now is 77.7 secs Computing kpt #: 154 total cpu time spent up to now is 78.1 secs Computing kpt #: 155 total cpu time spent up to now is 78.6 secs Computing kpt #: 156 total cpu time spent up to now is 79.2 secs Computing kpt #: 157 total cpu time spent up to now is 79.7 secs Computing kpt #: 158 total cpu time spent up to now is 80.2 secs Computing kpt #: 159 total cpu time spent up to now is 80.7 secs Computing kpt #: 160 total cpu time spent up to now is 81.2 secs Computing kpt #: 161 total cpu time spent up to now is 81.7 secs Computing kpt #: 162 total cpu time spent up to now is 82.1 secs Computing kpt #: 163 total cpu time spent up to now is 82.6 secs Computing kpt #: 164 total cpu time spent up to now is 83.1 secs Computing kpt #: 165 total cpu time spent up to now is 83.5 secs Computing kpt #: 166 total cpu time spent up to now is 84.0 secs Computing kpt #: 167 total cpu time spent up to now is 84.5 secs Computing kpt #: 168 total cpu time spent up to now is 84.9 secs Computing kpt #: 169 total cpu time spent up to now is 85.4 secs Computing kpt #: 170 total cpu time spent up to now is 85.8 secs Computing kpt #: 171 total cpu time spent up to now is 86.3 secs Computing kpt #: 172 total cpu time spent up to now is 86.7 secs Computing kpt #: 173 total cpu time spent up to now is 87.2 secs Computing kpt #: 174 total cpu time spent up to now is 87.6 secs Computing kpt #: 175 total cpu time spent up to now is 88.1 secs Computing kpt #: 176 total cpu time spent up to now is 88.6 secs Computing kpt #: 177 total cpu time spent up to now is 89.0 secs Computing kpt #: 178 total cpu time spent up to now is 89.5 secs Computing kpt #: 179 total cpu time spent up to now is 89.9 secs Computing kpt #: 180 total cpu time spent up to now is 90.4 secs Computing kpt #: 181 total cpu time spent up to now is 90.9 secs Computing kpt #: 182 total cpu time spent up to now is 91.3 secs Computing kpt #: 183 total cpu time spent up to now is 91.8 secs Computing kpt #: 184 total cpu time spent up to now is 92.3 secs Computing kpt #: 185 total cpu time spent up to now is 92.9 secs Computing kpt #: 186 total cpu time spent up to now is 93.5 secs Computing kpt #: 187 total cpu time spent up to now is 94.0 secs Computing kpt #: 188 total cpu time spent up to now is 94.5 secs Computing kpt #: 189 total cpu time spent up to now is 95.0 secs Computing kpt #: 190 total cpu time spent up to now is 95.5 secs Computing kpt #: 191 total cpu time spent up to now is 96.1 secs Computing kpt #: 192 total cpu time spent up to now is 96.6 secs Computing kpt #: 193 total cpu time spent up to now is 97.1 secs Computing kpt #: 194 total cpu time spent up to now is 97.6 secs Computing kpt #: 195 total cpu time spent up to now is 98.2 secs Computing kpt #: 196 total cpu time spent up to now is 98.8 secs Computing kpt #: 197 total cpu time spent up to now is 99.4 secs Computing kpt #: 198 total cpu time spent up to now is 99.9 secs Computing kpt #: 199 total cpu time spent up to now is 100.5 secs Computing kpt #: 200 total cpu time spent up to now is 101.1 secs Computing kpt #: 201 total cpu time spent up to now is 101.6 secs Computing kpt #: 202 total cpu time spent up to now is 102.2 secs Computing kpt #: 203 total cpu time spent up to now is 102.7 secs Computing kpt #: 204 total cpu time spent up to now is 103.3 secs Computing kpt #: 205 total cpu time spent up to now is 103.9 secs Computing kpt #: 206 total cpu time spent up to now is 104.4 secs Computing kpt #: 207 total cpu time spent up to now is 105.0 secs Computing kpt #: 208 total cpu time spent up to now is 105.6 secs Computing kpt #: 209 total cpu time spent up to now is 106.1 secs Computing kpt #: 210 total cpu time spent up to now is 106.7 secs Computing kpt #: 211 total cpu time spent up to now is 107.3 secs Computing kpt #: 212 total cpu time spent up to now is 107.9 secs Computing kpt #: 213 total cpu time spent up to now is 108.4 secs Computing kpt #: 214 total cpu time spent up to now is 108.9 secs Computing kpt #: 215 total cpu time spent up to now is 109.5 secs Computing kpt #: 216 total cpu time spent up to now is 109.9 secs Computing kpt #: 217 total cpu time spent up to now is 110.4 secs Computing kpt #: 218 total cpu time spent up to now is 110.9 secs Computing kpt #: 219 total cpu time spent up to now is 111.4 secs Computing kpt #: 220 total cpu time spent up to now is 111.9 secs Computing kpt #: 221 total cpu time spent up to now is 112.4 secs Computing kpt #: 222 total cpu time spent up to now is 112.9 secs Computing kpt #: 223 total cpu time spent up to now is 113.4 secs Computing kpt #: 224 total cpu time spent up to now is 113.9 secs Computing kpt #: 225 total cpu time spent up to now is 114.4 secs Computing kpt #: 226 total cpu time spent up to now is 114.9 secs Computing kpt #: 227 total cpu time spent up to now is 115.4 secs Computing kpt #: 228 total cpu time spent up to now is 115.9 secs Computing kpt #: 229 total cpu time spent up to now is 116.4 secs Computing kpt #: 230 total cpu time spent up to now is 116.9 secs Computing kpt #: 231 total cpu time spent up to now is 117.4 secs Computing kpt #: 232 total cpu time spent up to now is 117.9 secs Computing kpt #: 233 total cpu time spent up to now is 118.3 secs Computing kpt #: 234 total cpu time spent up to now is 118.8 secs Computing kpt #: 235 total cpu time spent up to now is 119.3 secs Computing kpt #: 236 total cpu time spent up to now is 119.8 secs Computing kpt #: 237 total cpu time spent up to now is 120.3 secs Computing kpt #: 238 total cpu time spent up to now is 120.8 secs Computing kpt #: 239 total cpu time spent up to now is 121.3 secs Computing kpt #: 240 total cpu time spent up to now is 121.8 secs Computing kpt #: 241 total cpu time spent up to now is 122.3 secs Computing kpt #: 242 total cpu time spent up to now is 122.8 secs Computing kpt #: 243 total cpu time spent up to now is 123.3 secs Computing kpt #: 244 total cpu time spent up to now is 123.8 secs Computing kpt #: 245 total cpu time spent up to now is 124.2 secs Computing kpt #: 246 total cpu time spent up to now is 124.7 secs Computing kpt #: 247 total cpu time spent up to now is 125.2 secs Computing kpt #: 248 total cpu time spent up to now is 125.7 secs Computing kpt #: 249 total cpu time spent up to now is 126.2 secs Computing kpt #: 250 total cpu time spent up to now is 126.7 secs Computing kpt #: 251 total cpu time spent up to now is 127.2 secs Computing kpt #: 252 total cpu time spent up to now is 127.7 secs Computing kpt #: 253 total cpu time spent up to now is 128.2 secs Computing kpt #: 254 total cpu time spent up to now is 128.7 secs Computing kpt #: 255 total cpu time spent up to now is 129.2 secs Computing kpt #: 256 total cpu time spent up to now is 129.8 secs Computing kpt #: 257 total cpu time spent up to now is 130.3 secs Computing kpt #: 258 total cpu time spent up to now is 130.8 secs Computing kpt #: 259 total cpu time spent up to now is 131.3 secs Computing kpt #: 260 total cpu time spent up to now is 131.7 secs Computing kpt #: 261 total cpu time spent up to now is 132.2 secs Computing kpt #: 262 total cpu time spent up to now is 132.7 secs Computing kpt #: 263 total cpu time spent up to now is 133.2 secs Computing kpt #: 264 total cpu time spent up to now is 133.7 secs Computing kpt #: 265 total cpu time spent up to now is 134.2 secs Computing kpt #: 266 total cpu time spent up to now is 134.7 secs Computing kpt #: 267 total cpu time spent up to now is 135.1 secs Computing kpt #: 268 total cpu time spent up to now is 135.6 secs Computing kpt #: 269 total cpu time spent up to now is 136.1 secs Computing kpt #: 270 total cpu time spent up to now is 136.6 secs Computing kpt #: 271 total cpu time spent up to now is 137.1 secs Computing kpt #: 272 total cpu time spent up to now is 137.6 secs Computing kpt #: 273 total cpu time spent up to now is 138.1 secs Computing kpt #: 274 total cpu time spent up to now is 138.6 secs Computing kpt #: 275 total cpu time spent up to now is 139.1 secs Computing kpt #: 276 total cpu time spent up to now is 139.6 secs Computing kpt #: 277 total cpu time spent up to now is 140.0 secs Computing kpt #: 278 total cpu time spent up to now is 140.5 secs Computing kpt #: 279 total cpu time spent up to now is 141.0 secs Computing kpt #: 280 total cpu time spent up to now is 141.5 secs Computing kpt #: 281 total cpu time spent up to now is 142.0 secs Computing kpt #: 282 total cpu time spent up to now is 142.5 secs Computing kpt #: 283 total cpu time spent up to now is 143.5 secs Computing kpt #: 284 total cpu time spent up to now is 144.0 secs ethr = 3.57E-08, avg # of iterations = 17.1 total cpu time spent up to now is 144.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2925 PWs) bands (ev): -7.9886 -7.9886 -7.1090 -7.1090 -6.5450 -6.5450 -3.1811 -3.1811 -0.9595 -0.9595 3.3261 3.3261 3.9684 3.9684 4.1110 4.1110 4.1272 4.1272 4.3124 4.3124 4.4864 4.4864 4.5930 4.5930 4.9512 4.9512 6.0912 6.0912 6.1568 6.1568 6.5952 6.5952 6.8119 6.8119 7.7205 7.7205 k = 0.0111-0.0255-0.0152 ( 2941 PWs) bands (ev): -7.9875 -7.9875 -7.1082 -7.1082 -6.5442 -6.5442 -3.1810 -3.1810 -0.9611 -0.9611 3.3185 3.3185 3.9273 3.9273 4.1020 4.1020 4.1495 4.1495 4.3310 4.3310 4.4876 4.4876 4.5917 4.5917 4.9403 4.9403 6.0645 6.0645 6.1843 6.1843 6.6068 6.6068 6.8189 6.8189 7.7245 7.7245 k = 0.0222-0.0510-0.0303 ( 2947 PWs) bands (ev): -7.9840 -7.9840 -7.1059 -7.1059 -6.5420 -6.5420 -3.1807 -3.1807 -0.9661 -0.9661 3.2962 3.2962 3.8473 3.8473 4.0647 4.0647 4.1909 4.1909 4.3747 4.3747 4.4913 4.4913 4.5914 4.5914 4.9108 4.9108 6.0131 6.0131 6.2381 6.2381 6.6395 6.6395 6.8393 6.8393 7.7362 7.7362 k = 0.0333-0.0766-0.0455 ( 2955 PWs) bands (ev): -7.9781 -7.9781 -7.1021 -7.1021 -6.5384 -6.5384 -3.1801 -3.1801 -0.9743 -0.9743 3.2596 3.2596 3.7582 3.7582 4.0140 4.0140 4.2192 4.2192 4.4050 4.4050 4.5124 4.5124 4.6011 4.6011 4.8702 4.8702 5.9498 5.9498 6.3047 6.3047 6.6883 6.6883 6.8725 6.8725 7.7543 7.7543 k = 0.0444-0.1021-0.0606 ( 2961 PWs) bands (ev): -7.9699 -7.9699 -7.0967 -7.0967 -6.5333 -6.5333 -3.1793 -3.1793 -0.9859 -0.9859 3.2101 3.2101 3.6674 3.6674 3.9555 3.9555 4.2279 4.2279 4.3911 4.3911 4.5630 4.5630 4.6304 4.6304 4.8279 4.8279 5.8779 5.8779 6.3789 6.3789 6.7491 6.7491 6.9171 6.9171 7.7773 7.7773 k = 0.0556-0.1276-0.0758 ( 2962 PWs) bands (ev): -7.9594 -7.9594 -7.0898 -7.0898 -6.5267 -6.5267 -3.1784 -3.1784 -1.0010 -1.0010 3.1489 3.1489 3.5772 3.5772 3.8915 3.8915 4.2064 4.2064 4.3660 4.3660 4.6039 4.6039 4.6806 4.6806 4.7997 4.7997 5.8002 5.8002 6.4555 6.4555 6.8184 6.8184 6.9723 6.9723 7.8028 7.8028 k = 0.0667-0.1531-0.0910 ( 2957 PWs) bands (ev): -7.9466 -7.9466 -7.0814 -7.0814 -6.5188 -6.5188 -3.1773 -3.1773 -1.0196 -1.0196 3.0779 3.0779 3.4885 3.4885 3.8232 3.8232 4.1483 4.1483 4.3522 4.3522 4.6320 4.6320 4.6978 4.6978 4.8285 4.8285 5.7189 5.7189 6.5306 6.5306 6.8922 6.8922 7.0373 7.0373 7.8284 7.8284 k = 0.0778-0.1787-0.1061 ( 2954 PWs) bands (ev): -7.9315 -7.9315 -7.0716 -7.0716 -6.5094 -6.5094 -3.1762 -3.1762 -1.0418 -1.0418 2.9987 2.9987 3.4012 3.4012 3.7515 3.7515 4.0657 4.0657 4.3448 4.3448 4.6535 4.6535 4.6788 4.6788 4.9057 4.9057 5.6362 5.6362 6.6022 6.6022 6.9665 6.9665 7.1111 7.1111 7.8522 7.8522 k = 0.0889-0.2042-0.1213 ( 2959 PWs) bands (ev): -7.9141 -7.9141 -7.0603 -7.0603 -6.4987 -6.4987 -3.1750 -3.1750 -1.0677 -1.0677 2.9130 2.9130 3.3151 3.3151 3.6770 3.6770 3.9714 3.9714 4.3346 4.3346 4.6486 4.6486 4.6801 4.6801 4.9910 4.9910 5.5547 5.5547 6.6696 6.6696 7.0379 7.0379 7.1907 7.1907 7.8732 7.8732 k = 0.1000-0.2297-0.1365 ( 2964 PWs) bands (ev): -7.8944 -7.8944 -7.0475 -7.0475 -6.4866 -6.4866 -3.1739 -3.1739 -1.0974 -1.0974 2.8225 2.8225 3.2298 3.2298 3.5998 3.5998 3.8728 3.8728 4.3172 4.3172 4.6313 4.6313 4.6955 4.6955 5.0721 5.0721 5.4784 5.4784 6.7327 6.7327 7.1053 7.1053 7.2705 7.2705 7.8921 7.8921 k = 0.1111-0.2552-0.1516 ( 2961 PWs) bands (ev): -7.8724 -7.8724 -7.0334 -7.0334 -6.4733 -6.4733 -3.1729 -3.1729 -1.1310 -1.1310 2.7282 2.7282 3.1452 3.1452 3.5205 3.5205 3.7741 3.7741 4.2914 4.2914 4.6189 4.6189 4.7079 4.7079 5.1381 5.1381 5.4170 5.4170 6.7913 6.7913 7.1685 7.1685 7.3433 7.3433 7.9124 7.9124 k = 0.1222-0.2808-0.1668 ( 2961 PWs) bands (ev): -7.8483 -7.8483 -7.0180 -7.0180 -6.4586 -6.4586 -3.1721 -3.1721 -1.1685 -1.1685 2.6308 2.6308 3.0615 3.0615 3.4392 3.4392 3.6780 3.6780 4.2579 4.2579 4.6109 4.6109 4.7154 4.7154 5.1658 5.1658 5.3937 5.3937 6.8449 6.8449 7.2275 7.2275 7.4020 7.4020 7.9392 7.9392 k = 0.1333-0.3063-0.1819 ( 2963 PWs) bands (ev): -7.8219 -7.8219 -7.0013 -7.0013 -6.4427 -6.4427 -3.1716 -3.1716 -1.2100 -1.2100 2.5310 2.5310 2.9791 2.9791 3.3566 3.3566 3.5860 3.5860 4.2185 4.2185 4.6046 4.6046 4.7170 4.7170 5.1414 5.1414 5.4234 5.4234 6.8928 6.8928 7.2816 7.2816 7.4423 7.4423 7.9772 7.9772 k = 0.1444-0.3318-0.1971 ( 2963 PWs) bands (ev): -7.7933 -7.7933 -6.9834 -6.9834 -6.4256 -6.4256 -3.1715 -3.1715 -1.2555 -1.2555 2.4288 2.4288 2.8989 2.8989 3.2732 3.2732 3.4986 3.4986 4.1747 4.1747 4.5968 4.5968 4.7120 4.7120 5.0937 5.0937 5.4791 5.4791 6.9342 6.9342 7.3292 7.3292 7.4653 7.4653 8.0276 8.0276 k = 0.1556-0.3573-0.2123 ( 2959 PWs) bands (ev): -7.7626 -7.7626 -6.9642 -6.9642 -6.4074 -6.4074 -3.1720 -3.1720 -1.3049 -1.3049 2.3245 2.3245 2.8215 2.8215 3.1899 3.1899 3.4160 3.4160 4.1281 4.1281 4.5830 4.5830 4.7011 4.7011 5.0456 5.0456 5.5394 5.5394 6.9683 6.9683 7.3669 7.3669 7.4787 7.4787 8.0880 8.0880 k = 0.1667-0.3829-0.2274 ( 2955 PWs) bands (ev): -7.7298 -7.7298 -6.9440 -6.9440 -6.3882 -6.3882 -3.1731 -3.1731 -1.3581 -1.3581 2.2182 2.2182 2.7479 2.7479 3.1076 3.1076 3.3378 3.3378 4.0796 4.0796 4.5577 4.5577 4.6876 4.6876 5.0058 5.0058 5.5966 5.5966 6.9943 6.9943 7.3891 7.3891 7.4942 7.4942 8.1544 8.1544 k = 0.1778-0.4084-0.2426 ( 2959 PWs) bands (ev): -7.6949 -7.6949 -6.9227 -6.9227 -6.3679 -6.3679 -3.1750 -3.1750 -1.4149 -1.4149 2.1101 2.1101 2.6788 2.6788 3.0270 3.0270 3.2637 3.2637 4.0299 4.0299 4.5170 4.5170 4.6757 4.6757 4.9756 4.9756 5.6477 5.6477 7.0120 7.0120 7.3950 7.3950 7.5180 7.5180 8.2238 8.2238 k = 0.1889-0.4339-0.2578 ( 2964 PWs) bands (ev): -7.6580 -7.6580 -6.9005 -6.9005 -6.3467 -6.3467 -3.1778 -3.1778 -1.4753 -1.4753 2.0005 2.0005 2.6146 2.6146 2.9488 2.9488 3.1931 3.1931 3.9797 3.9797 4.4620 4.4620 4.6666 4.6666 4.9536 4.9536 5.6909 5.6909 7.0216 7.0216 7.3921 7.3921 7.5464 7.5464 8.2942 8.2942 k = 0.2000-0.4594-0.2729 ( 2967 PWs) bands (ev): -7.6191 -7.6191 -6.8773 -6.8773 -6.3246 -6.3246 -3.1818 -3.1818 -1.5387 -1.5387 1.8899 1.8899 2.5557 2.5557 2.8735 2.8735 3.1258 3.1258 3.9292 3.9292 4.3972 4.3972 4.6590 4.6590 4.9369 4.9369 5.7252 5.7252 7.0243 7.0243 7.3871 7.3871 7.5750 7.5750 8.3647 8.3647 k = 0.2111-0.4850-0.2881 ( 2967 PWs) bands (ev): -7.5783 -7.5783 -6.8534 -6.8534 -6.3018 -6.3018 -3.1870 -3.1870 -1.6051 -1.6051 1.7787 1.7787 2.5018 2.5018 2.8016 2.8016 3.0616 3.0616 3.8788 3.8788 4.3264 4.3264 4.6515 4.6515 4.9231 4.9231 5.7501 5.7501 7.0217 7.0217 7.3828 7.3828 7.6020 7.6020 8.4352 8.4352 k = 0.2222-0.5105-0.3032 ( 2969 PWs) bands (ev): -7.5356 -7.5356 -6.8287 -6.8287 -6.2783 -6.2783 -3.1938 -3.1938 -1.6738 -1.6738 1.6675 1.6675 2.4529 2.4529 2.7337 2.7337 3.0003 3.0003 3.8286 3.8286 4.2527 4.2527 4.6431 4.6431 4.9107 4.9107 5.7658 5.7658 7.0155 7.0155 7.3797 7.3797 7.6272 7.6272 8.5053 8.5053 k = 0.2333-0.5360-0.3184 ( 2973 PWs) bands (ev): -7.4912 -7.4912 -6.8034 -6.8034 -6.2542 -6.2542 -3.2023 -3.2023 -1.7446 -1.7446 1.5569 1.5569 2.4082 2.4082 2.6702 2.6702 2.9417 2.9417 3.7788 3.7788 4.1779 4.1779 4.6329 4.6329 4.8987 4.8987 5.7726 5.7726 7.0072 7.0072 7.3775 7.3775 7.6512 7.6512 8.5750 8.5750 k = 0.2444-0.5615-0.3336 ( 2978 PWs) bands (ev): -7.4450 -7.4450 -6.7777 -6.7777 -6.2296 -6.2296 -3.2126 -3.2126 -1.8167 -1.8167 1.4474 1.4474 2.3670 2.3670 2.6120 2.6120 2.8859 2.8859 3.7294 3.7294 4.1033 4.1033 4.6205 4.6205 4.8864 4.8864 5.7715 5.7715 6.9975 6.9975 7.3755 7.3755 7.6747 7.6747 8.6439 8.6439 k = 0.2556-0.5870-0.3487 ( 2985 PWs) bands (ev): -7.3973 -7.3973 -6.7515 -6.7515 -6.2047 -6.2047 -3.2251 -3.2251 -1.8898 -1.8898 1.3396 1.3396 2.3282 2.3282 2.5596 2.5596 2.8329 2.8329 3.6805 3.6805 4.0299 4.0299 4.6054 4.6054 4.8737 4.8737 5.7639 5.7639 6.9869 6.9869 7.3732 7.3732 7.6986 7.6986 8.7117 8.7117 k = 0.2667-0.6126-0.3639 ( 2985 PWs) bands (ev): -7.3480 -7.3480 -6.7250 -6.7250 -6.1796 -6.1796 -3.2399 -3.2399 -1.9632 -1.9632 1.2338 1.2338 2.2910 2.2910 2.5141 2.5141 2.7826 2.7826 3.6319 3.6319 3.9584 3.9584 4.5871 4.5871 4.8605 4.8605 5.7511 5.7511 6.9753 6.9753 7.3700 7.3700 7.7239 7.7239 8.7779 8.7779 k = 0.2778-0.6381-0.3791 ( 2984 PWs) bands (ev): -7.2974 -7.2974 -6.6984 -6.6984 -6.1545 -6.1545 -3.2573 -3.2573 -2.0362 -2.0362 1.1305 1.1305 2.2542 2.2542 2.4758 2.4758 2.7353 2.7353 3.5837 3.5837 3.8896 3.8896 4.5652 4.5652 4.8471 4.8471 5.7346 5.7346 6.9626 6.9626 7.3654 7.3654 7.7513 7.7513 8.8419 8.8419 k = 0.2889-0.6636-0.3942 ( 2987 PWs) bands (ev): -7.2454 -7.2454 -6.6717 -6.6717 -6.1295 -6.1295 -3.2775 -3.2775 -2.1082 -2.1082 1.0302 1.0302 2.2173 2.2173 2.4450 2.4450 2.6908 2.6908 3.5357 3.5357 3.8239 3.8239 4.5395 4.5395 4.8335 4.8335 5.7160 5.7160 6.9487 6.9487 7.3592 7.3592 7.7811 7.7811 8.9032 8.9032 k = 0.3000-0.6891-0.4094 ( 2989 PWs) bands (ev): -7.1924 -7.1924 -6.6452 -6.6452 -6.1047 -6.1047 -3.3007 -3.3007 -2.1785 -2.1785 0.9331 0.9331 2.1803 2.1803 2.4212 2.4212 2.6495 2.6495 3.4879 3.4879 3.7619 3.7619 4.5097 4.5097 4.8202 4.8202 5.6963 5.6963 6.9334 6.9334 7.3515 7.3515 7.8134 7.8134 8.9611 8.9611 k = 0.3111-0.7147-0.4245 ( 2993 PWs) bands (ev): -7.1384 -7.1384 -6.6189 -6.6189 -6.0805 -6.0805 -3.3269 -3.3269 -2.2466 -2.2466 0.8396 0.8396 2.1437 2.1437 2.4034 2.4034 2.6116 2.6116 3.4402 3.4402 3.7040 3.7040 4.4759 4.4759 4.8073 4.8073 5.6767 5.6767 6.9170 6.9170 7.3423 7.3423 7.8482 7.8482 9.0149 9.0149 k = 0.3222-0.7402-0.4397 ( 2994 PWs) bands (ev): -7.0836 -7.0836 -6.5929 -6.5929 -6.0568 -6.0568 -3.3562 -3.3562 -2.3118 -2.3118 0.7499 0.7499 2.1081 2.1081 2.3902 2.3902 2.5773 2.5773 3.3927 3.3927 3.6505 3.6505 4.4383 4.4383 4.7950 4.7950 5.6577 5.6577 6.8994 6.8994 7.3318 7.3318 7.8850 7.8850 9.0635 9.0635 k = 0.3333-0.7657-0.4549 ( 2992 PWs) bands (ev): -7.0282 -7.0282 -6.5675 -6.5675 -6.0341 -6.0341 -3.3886 -3.3886 -2.3737 -2.3737 0.6644 0.6644 2.0740 2.0740 2.3803 2.3803 2.5470 2.5470 3.3456 3.3456 3.6017 3.6017 4.3972 4.3972 4.7834 4.7834 5.6400 5.6400 6.8808 6.8808 7.3204 7.3204 7.9235 7.9235 9.1048 9.1048 k = 0.3444-0.7912-0.4700 ( 2999 PWs) bands (ev): -6.9726 -6.9726 -6.5428 -6.5428 -6.0125 -6.0125 -3.4239 -3.4239 -2.4317 -2.4317 0.5833 0.5833 2.0418 2.0418 2.3721 2.3721 2.5212 2.5212 3.2993 3.2993 3.5575 3.5575 4.3532 4.3532 4.7725 4.7725 5.6238 5.6238 6.8617 6.8617 7.3083 7.3083 7.9630 7.9630 9.1332 9.1332 k = 0.3556-0.8168-0.4852 ( 2993 PWs) bands (ev): -6.9169 -6.9169 -6.5188 -6.5188 -5.9922 -5.9922 -3.4617 -3.4617 -2.4856 -2.4856 0.5069 0.5069 2.0120 2.0120 2.3643 2.3643 2.5003 2.5003 3.2545 3.2545 3.5178 3.5178 4.3069 4.3069 4.7625 4.7625 5.6093 5.6093 6.8422 6.8422 7.2959 7.2959 8.0032 8.0032 9.1395 9.1395 k = 0.3667-0.8423-0.5004 ( 2995 PWs) bands (ev): -6.8616 -6.8616 -6.4958 -6.4958 -5.9735 -5.9735 -3.5016 -3.5016 -2.5351 -2.5351 0.4352 0.4352 1.9848 1.9848 2.3559 2.3559 2.4846 2.4846 3.2118 3.2118 3.4824 3.4824 4.2589 4.2589 4.7532 4.7532 5.5966 5.5966 6.8227 6.8227 7.2835 7.2835 8.0434 8.0434 9.1260 9.1260 k = 0.3778-0.8678-0.5155 ( 2991 PWs) bands (ev): -6.8069 -6.8069 -6.4738 -6.4738 -5.9567 -5.9567 -3.5429 -3.5429 -2.5803 -2.5803 0.3686 0.3686 1.9601 1.9601 2.3466 2.3466 2.4736 2.4736 3.1719 3.1719 3.4510 3.4510 4.2101 4.2101 4.7448 4.7448 5.5856 5.5856 6.8034 6.8034 7.2713 7.2713 8.0832 8.0832 9.1053 9.1053 k = 0.3889-0.8933-0.5307 ( 2988 PWs) bands (ev): -6.7533 -6.7533 -6.4529 -6.4529 -5.9418 -5.9418 -3.5849 -3.5849 -2.6211 -2.6211 0.3072 0.3072 1.9381 1.9381 2.3366 2.3366 2.4661 2.4661 3.1356 3.1356 3.4235 3.4235 4.1611 4.1611 4.7370 4.7370 5.5763 5.5763 6.7847 6.7847 7.2595 7.2595 8.1220 8.1220 9.0840 9.0840 k = 0.4000-0.9189-0.5458 ( 2988 PWs) bands (ev): -6.7015 -6.7015 -6.4334 -6.4334 -5.9291 -5.9291 -3.6266 -3.6266 -2.6575 -2.6575 0.2512 0.2512 1.9188 1.9188 2.3267 2.3267 2.4607 2.4607 3.1034 3.1034 3.3996 3.3996 4.1127 4.1127 4.7300 4.7300 5.5684 5.5684 6.7668 6.7668 7.2484 7.2484 8.1593 8.1593 9.0640 9.0640 k = 0.4111-0.9444-0.5610 ( 2988 PWs) bands (ev): -6.6519 -6.6519 -6.4151 -6.4151 -5.9187 -5.9187 -3.6672 -3.6672 -2.6898 -2.6898 0.2007 0.2007 1.9020 1.9020 2.3177 2.3177 2.4559 2.4559 3.0759 3.0759 3.3791 3.3791 4.0658 4.0658 4.7238 4.7238 5.5619 5.5619 6.7501 6.7501 7.2381 7.2381 8.1945 8.1945 9.0462 9.0462 k = 0.4222-0.9699-0.5762 ( 2991 PWs) bands (ev): -6.6053 -6.6053 -6.3982 -6.3982 -5.9108 -5.9108 -3.7057 -3.7057 -2.7179 -2.7179 0.1558 0.1558 1.8876 1.8876 2.3102 2.3102 2.4509 2.4509 3.0533 3.0533 3.3619 3.3619 4.0212 4.0212 4.7182 4.7182 5.5565 5.5565 6.7346 6.7346 7.2287 7.2287 8.2273 8.2273 9.0306 9.0306 k = 0.4333-0.9954-0.5913 ( 2994 PWs) bands (ev): -6.5625 -6.5625 -6.3828 -6.3828 -5.9051 -5.9051 -3.7413 -3.7413 -2.7421 -2.7421 0.1167 0.1167 1.8755 1.8755 2.3044 2.3044 2.4450 2.4450 3.0355 3.0355 3.3478 3.3478 3.9797 3.9797 4.7134 4.7134 5.5522 5.5522 6.7208 6.7208 7.2203 7.2203 8.2571 8.2571 9.0174 9.0174 k = 0.4444-1.0210-0.6065 ( 2990 PWs) bands (ev): -6.5245 -6.5245 -6.3687 -6.3687 -5.9016 -5.9016 -3.7730 -3.7730 -2.7625 -2.7625 0.0834 0.0834 1.8656 1.8656 2.3005 2.3005 2.4381 2.4381 3.0223 3.0223 3.3366 3.3366 3.9422 3.9422 4.7093 4.7093 5.5489 5.5489 6.7087 6.7087 7.2131 7.2131 8.2833 8.2833 9.0065 9.0065 k = 0.4556-1.0465-0.6217 ( 2989 PWs) bands (ev): -6.4922 -6.4922 -6.3561 -6.3561 -5.8998 -5.8998 -3.8002 -3.8002 -2.7790 -2.7790 0.0560 0.0560 1.8577 1.8577 2.2983 2.2983 2.4306 2.4306 3.0130 3.0130 3.3281 3.3281 3.9098 3.9098 4.7060 4.7060 5.5463 5.5463 6.6986 6.6986 7.2071 7.2071 8.3055 8.3055 8.9978 8.9978 k = 0.4667-1.0720-0.6368 ( 2993 PWs) bands (ev): -6.4666 -6.4666 -6.3452 -6.3452 -5.8994 -5.8994 -3.8220 -3.8220 -2.7919 -2.7919 0.0347 0.0347 1.8518 1.8518 2.2975 2.2975 2.4232 2.4232 3.0069 3.0069 3.3220 3.3220 3.8832 3.8832 4.7034 4.7034 5.5444 5.5444 6.6906 6.6906 7.2024 7.2024 8.3233 8.3233 8.9912 8.9912 k = 0.4778-1.0975-0.6520 ( 2995 PWs) bands (ev): -6.4482 -6.4482 -6.3366 -6.3366 -5.8997 -5.8997 -3.8380 -3.8380 -2.8010 -2.8010 0.0194 0.0194 1.8476 1.8476 2.2977 2.2977 2.4168 2.4168 3.0033 3.0033 3.3180 3.3180 3.8634 3.8634 4.7015 4.7015 5.5431 5.5431 6.6847 6.6847 7.1990 7.1990 8.3363 8.3363 8.9866 8.9866 k = 0.4889-1.1230-0.6671 ( 2997 PWs) bands (ev): -6.4372 -6.4372 -6.3308 -6.3308 -5.9002 -5.9002 -3.8478 -3.8478 -2.8065 -2.8065 0.0103 0.0103 1.8451 1.8451 2.2981 2.2981 2.4124 2.4124 3.0014 3.0014 3.3158 3.3158 3.8512 3.8512 4.7004 4.7004 5.5423 5.5423 6.6812 6.6812 7.1970 7.1970 8.3442 8.3442 8.9838 8.9838 k = 0.5000-1.1486-0.6823 ( 2990 PWs) bands (ev): -6.4335 -6.4335 -6.3288 -6.3288 -5.9004 -5.9004 -3.8511 -3.8511 -2.8083 -2.8083 0.0072 0.0072 1.8443 1.8443 2.2983 2.2983 2.4109 2.4109 3.0008 3.0008 3.3150 3.3150 3.8471 3.8471 4.7000 4.7000 5.5421 5.5421 6.6800 6.6800 7.1963 7.1963 8.3469 8.3469 8.9829 8.9829 k = 0.5000-1.1486-0.6823 ( 2990 PWs) bands (ev): -6.4335 -6.4335 -6.3288 -6.3288 -5.9004 -5.9004 -3.8511 -3.8511 -2.8083 -2.8083 0.0072 0.0072 1.8443 1.8443 2.2983 2.2983 2.4109 2.4109 3.0008 3.0008 3.3150 3.3150 3.8471 3.8471 4.7000 4.7000 5.5421 5.5421 6.6800 6.6800 7.1963 7.1963 8.3469 8.3469 8.9829 8.9829 k = 0.5000-1.1322-0.7099 ( 2998 PWs) bands (ev): -6.4331 -6.4331 -6.3285 -6.3285 -5.8995 -5.8995 -3.8506 -3.8506 -2.8101 -2.8101 0.0084 0.0084 1.8390 1.8390 2.2840 2.2840 2.4132 2.4132 3.0143 3.0143 3.3171 3.3171 3.8474 3.8474 4.6882 4.6882 5.5355 5.5355 6.6955 6.6955 7.2022 7.2022 8.3472 8.3472 8.9874 8.9874 k = 0.5000-1.1158-0.7374 ( 2998 PWs) bands (ev): -6.4316 -6.4316 -6.3273 -6.3273 -5.8967 -5.8967 -3.8492 -3.8492 -2.8156 -2.8156 0.0121 0.0121 1.8233 1.8233 2.2457 2.2457 2.4187 2.4187 3.0512 3.0512 3.3237 3.3237 3.8482 3.8482 4.6537 4.6537 5.5167 5.5167 6.7402 6.7402 7.2197 7.2197 8.3482 8.3482 9.0009 9.0009 k = 0.5000-1.0995-0.7650 ( 2986 PWs) bands (ev): -6.4292 -6.4292 -6.3254 -6.3254 -5.8921 -5.8921 -3.8469 -3.8469 -2.8247 -2.8247 0.0182 0.0182 1.7977 1.7977 2.1917 2.1917 2.4256 2.4256 3.1023 3.1023 3.3371 3.3371 3.8492 3.8492 4.5997 4.5997 5.4874 5.4874 6.8101 6.8101 7.2485 7.2485 8.3499 8.3499 9.0230 9.0230 k = 0.5000-1.0831-0.7925 ( 2990 PWs) bands (ev): -6.4258 -6.4258 -6.3228 -6.3228 -5.8856 -5.8856 -3.8436 -3.8436 -2.8375 -2.8375 0.0267 0.0267 1.7630 1.7630 2.1284 2.1284 2.4339 2.4339 3.1561 3.1561 3.3616 3.3616 3.8496 3.8496 4.5301 4.5301 5.4499 5.4499 6.8997 6.8997 7.2879 7.2879 8.3522 8.3522 9.0533 9.0533 k = 0.5000-1.0667-0.8201 ( 2988 PWs) bands (ev): -6.4215 -6.4215 -6.3195 -6.3195 -5.8774 -5.8774 -3.8395 -3.8395 -2.8538 -2.8538 0.0376 0.0376 1.7206 1.7206 2.0603 2.0603 2.4436 2.4436 3.2015 3.2015 3.4026 3.4026 3.8487 3.8487 4.4501 4.4501 5.4064 5.4064 7.0035 7.0035 7.3373 7.3373 8.3550 8.3550 9.0905 9.0905 k = 0.5000-1.0503-0.8477 ( 2994 PWs) bands (ev): -6.4164 -6.4164 -6.3156 -6.3156 -5.8674 -5.8674 -3.8345 -3.8345 -2.8737 -2.8737 0.0510 0.0510 1.6719 1.6719 1.9899 1.9899 2.4548 2.4548 3.2335 3.2335 3.4600 3.4600 3.8456 3.8456 4.3647 4.3647 5.3588 5.3588 7.1160 7.1160 7.3962 7.3962 8.3583 8.3583 9.1327 9.1327 k = 0.5000-1.0340-0.8752 ( 2998 PWs) bands (ev): -6.4103 -6.4103 -6.3111 -6.3111 -5.8558 -5.8558 -3.8287 -3.8287 -2.8971 -2.8971 0.0667 0.0667 1.6186 1.6186 1.9185 1.9185 2.4678 2.4678 3.2551 3.2551 3.5246 3.5246 3.8403 3.8403 4.2802 4.2802 5.3089 5.3089 7.2318 7.2318 7.4646 7.4646 8.3622 8.3622 9.1761 9.1761 k = 0.5000-1.0176-0.9028 ( 2992 PWs) bands (ev): -6.4035 -6.4035 -6.3060 -6.3060 -5.8426 -5.8426 -3.8220 -3.8220 -2.9239 -2.9239 0.0848 0.0848 1.5625 1.5625 1.8468 1.8468 2.4823 2.4823 3.2710 3.2710 3.5819 3.5819 3.8352 3.8352 4.2043 4.2043 5.2583 5.2583 7.3449 7.3449 7.5434 7.5434 8.3667 8.3667 9.2144 9.2144 k = 0.5000-1.0012-0.9303 ( 2986 PWs) bands (ev): -6.3958 -6.3958 -6.3005 -6.3005 -5.8279 -5.8279 -3.8145 -3.8145 -2.9540 -2.9540 0.1053 0.1053 1.5051 1.5051 1.7752 1.7752 2.4985 2.4985 3.2837 3.2837 3.6110 3.6110 3.8379 3.8379 4.1473 4.1473 5.2086 5.2086 7.4489 7.4489 7.6330 7.6330 8.3721 8.3721 9.2409 9.2409 k = 0.5000-0.9848-0.9579 ( 2984 PWs) bands (ev): -6.3875 -6.3875 -6.2945 -6.2945 -5.8118 -5.8118 -3.8063 -3.8063 -2.9872 -2.9872 0.1280 0.1280 1.4478 1.4478 1.7040 1.7040 2.5161 2.5161 3.2942 3.2942 3.5954 3.5954 3.8506 3.8506 4.1230 4.1230 5.1613 5.1613 7.5404 7.5404 7.7314 7.7314 8.3788 8.3788 9.2531 9.2531 k = 0.5000-0.9685-0.9855 ( 2990 PWs) bands (ev): -6.3785 -6.3785 -6.2883 -6.2883 -5.7945 -5.7945 -3.7974 -3.7974 -3.0233 -3.0233 0.1531 0.1531 1.3917 1.3917 1.6336 1.6336 2.5352 2.5352 3.3018 3.3018 3.5426 3.5426 3.8561 3.8561 4.1412 4.1412 5.1178 5.1178 7.6193 7.6193 7.8312 7.8312 8.3872 8.3872 9.2558 9.2558 k = 0.5000-0.9521-1.0130 ( 2990 PWs) bands (ev): -6.3689 -6.3689 -6.2818 -6.2818 -5.7761 -5.7761 -3.7878 -3.7878 -3.0621 -3.0621 0.1804 0.1804 1.3376 1.3376 1.5643 1.5643 2.5555 2.5555 3.3036 3.3036 3.4713 3.4713 3.8461 3.8461 4.1950 4.1950 5.0792 5.0792 7.6874 7.6874 7.9234 7.9234 8.3979 8.3979 9.2573 9.2573 k = 0.5000-0.9357-1.0406 ( 2992 PWs) bands (ev): -6.3588 -6.3588 -6.2753 -6.2753 -5.7568 -5.7568 -3.7775 -3.7775 -3.1032 -3.1032 0.2099 0.2099 1.2861 1.2861 1.4966 1.4966 2.5767 2.5767 3.2900 3.2900 3.4011 3.4011 3.8270 3.8270 4.2682 4.2682 5.0462 5.0462 7.7449 7.7449 7.9994 7.9994 8.4106 8.4106 9.2670 9.2670 k = 0.5000-0.9194-1.0682 ( 2998 PWs) bands (ev): -6.3483 -6.3483 -6.2687 -6.2687 -5.7368 -5.7368 -3.7666 -3.7666 -3.1463 -3.1463 0.2416 0.2416 1.2376 1.2376 1.4311 1.4311 2.5982 2.5982 3.2397 3.2397 3.3584 3.3584 3.8054 3.8054 4.3500 4.3500 5.0193 5.0193 7.7913 7.7913 8.0534 8.0534 8.4235 8.4235 9.2933 9.2933 k = 0.5000-0.9030-1.0957 ( 2990 PWs) bands (ev): -6.3375 -6.3375 -6.2623 -6.2623 -5.7163 -5.7163 -3.7552 -3.7552 -3.1910 -3.1910 0.2753 0.2753 1.1922 1.1922 1.3682 1.3682 2.6194 2.6194 3.1613 3.1613 3.3369 3.3369 3.7861 3.7861 4.4352 4.4352 4.9986 4.9986 7.8255 7.8255 8.0842 8.0842 8.4331 8.4331 9.3419 9.3419 k = 0.5000-0.8866-1.1233 ( 2992 PWs) bands (ev): -6.3264 -6.3264 -6.2562 -6.2562 -5.6957 -5.6957 -3.7432 -3.7432 -3.2368 -3.2368 0.3110 0.3110 1.1498 1.1498 1.3088 1.3088 2.6385 2.6385 3.0781 3.0781 3.3148 3.3148 3.7724 3.7724 4.5211 4.5211 4.9839 4.9839 7.8461 7.8461 8.0945 8.0945 8.4363 8.4363 9.4138 9.4138 k = 0.5000-0.8702-1.1508 ( 2990 PWs) bands (ev): -6.3153 -6.3153 -6.2504 -6.2504 -5.6752 -5.6752 -3.7307 -3.7307 -3.2830 -3.2830 0.3486 0.3486 1.1100 1.1100 1.2536 1.2536 2.6524 2.6524 3.0008 3.0008 3.2846 3.2846 3.7668 3.7668 4.6063 4.6063 4.9746 4.9746 7.8522 7.8522 8.0887 8.0887 8.4322 8.4322 9.5061 9.5061 k = 0.5000-0.8539-1.1784 ( 2986 PWs) bands (ev): -6.3042 -6.3042 -6.2451 -6.2451 -5.6552 -5.6552 -3.7178 -3.7178 -3.3292 -3.3292 0.3878 0.3878 1.0726 1.0726 1.2033 1.2033 2.6552 2.6552 2.9380 2.9380 3.2452 3.2452 3.7701 3.7701 4.6898 4.6898 4.9701 4.9701 7.8433 7.8433 8.0710 8.0710 8.4226 8.4226 9.6132 9.6132 k = 0.5000-0.8375-1.2060 ( 2988 PWs) bands (ev): -6.2932 -6.2932 -6.2406 -6.2406 -5.6362 -5.6362 -3.7044 -3.7044 -3.3744 -3.3744 0.4285 0.4285 1.0371 1.0371 1.1587 1.1587 2.6383 2.6383 2.8988 2.8988 3.1979 3.1979 3.7819 3.7819 4.7710 4.7710 4.9700 4.9700 7.8201 7.8201 8.0448 8.0448 8.4095 8.4095 9.7291 9.7291 k = 0.5000-0.8211-1.2335 ( 2982 PWs) bands (ev): -6.2826 -6.2826 -6.2368 -6.2368 -5.6185 -5.6185 -3.6905 -3.6905 -3.4181 -3.4181 0.4703 0.4703 1.0036 1.0036 1.1202 1.1202 2.5994 2.5994 2.8854 2.8854 3.1459 3.1459 3.8009 3.8009 4.8490 4.8490 4.9737 4.9737 7.7841 7.7841 8.0123 8.0123 8.3946 8.3946 9.8476 9.8476 k = 0.5000-0.8048-1.2611 ( 2988 PWs) bands (ev): -6.2726 -6.2726 -6.2340 -6.2340 -5.6026 -5.6026 -3.6763 -3.6763 -3.4593 -3.4593 0.5126 0.5126 0.9723 0.9723 1.0876 1.0876 2.5471 2.5471 2.8868 2.8868 3.0945 3.0945 3.8257 3.8257 4.9210 4.9210 4.9830 4.9830 7.7380 7.7380 7.9748 7.9748 8.3789 8.3789 9.9604 9.9604 k = 0.5000-0.7884-1.2886 ( 2988 PWs) bands (ev): -6.2632 -6.2632 -6.2323 -6.2323 -5.5891 -5.5891 -3.6618 -3.6618 -3.4972 -3.4972 0.5547 0.5547 0.9447 0.9447 1.0604 1.0604 2.4909 2.4909 2.8857 2.8857 3.0540 3.0540 3.8552 3.8552 4.9687 4.9687 5.0151 5.0151 7.6849 7.6849 7.9333 7.9333 8.3629 8.3629 10.0430 10.0430 k = 0.5000-0.7720-1.3162 ( 2990 PWs) bands (ev): -6.2548 -6.2548 -6.2317 -6.2317 -5.5783 -5.5783 -3.6470 -3.6470 -3.5309 -3.5309 0.5951 0.5951 0.9225 0.9225 1.0379 1.0379 2.4364 2.4364 2.8635 2.8635 3.0395 3.0395 3.8883 3.8883 4.9843 4.9843 5.0767 5.0767 7.6277 7.6277 7.8884 7.8884 8.3468 8.3468 10.0694 10.0694 k = 0.5000-0.7556-1.3438 ( 3000 PWs) bands (ev): -6.2478 -6.2478 -6.2324 -6.2324 -5.5709 -5.5709 -3.6322 -3.6322 -3.5592 -3.5592 0.6314 0.6314 0.9086 0.9086 1.0193 1.0193 2.3866 2.3866 2.8179 2.8179 3.0522 3.0522 3.9244 3.9244 4.9941 4.9941 5.1403 5.1403 7.5691 7.5691 7.8411 7.8411 8.3304 8.3304 10.0662 10.0662 k = 0.5000-0.7393-1.3713 ( 3000 PWs) bands (ev): -6.2430 -6.2430 -6.2337 -6.2337 -5.5672 -5.5672 -3.6183 -3.6183 -3.5804 -3.5804 0.6606 0.6606 0.9059 0.9059 1.0043 1.0043 2.3431 2.3431 2.7610 2.7610 3.0798 3.0798 3.9628 3.9628 5.0024 5.0024 5.2005 5.2005 7.5110 7.5110 7.7926 7.7926 8.3136 8.3136 10.0486 10.0486 k = 0.5000-0.7229-1.3989 ( 2998 PWs) bands (ev): -6.2429 -6.2429 -6.2336 -6.2336 -5.5674 -5.5674 -3.6114 -3.6114 -3.5879 -3.5879 0.6800 0.6800 0.9156 0.9156 0.9943 0.9943 2.3069 2.3069 2.7008 2.7008 3.1145 3.1145 4.0031 4.0031 5.0094 5.0094 5.2561 5.2561 7.4554 7.4554 7.7439 7.7439 8.2961 8.2961 10.0209 10.0209 k = 0.5000-0.7065-1.4264 ( 2996 PWs) bands (ev): -6.2476 -6.2476 -6.2325 -6.2325 -5.5717 -5.5717 -3.6150 -3.6150 -3.5773 -3.5773 0.6899 0.6899 0.9308 0.9308 0.9952 0.9952 2.2787 2.2787 2.6410 2.6410 3.1530 3.1530 4.0449 4.0449 5.0146 5.0146 5.3064 5.3064 7.4038 7.4038 7.6963 7.6963 8.2779 8.2779 9.9858 9.9858 k = 0.8236-0.6391-1.3028 ( 2996 PWs) bands (ev): -6.2476 -6.2476 -6.2325 -6.2325 -5.5717 -5.5717 -3.6150 -3.6150 -3.5773 -3.5773 0.6899 0.6899 0.9308 0.9308 0.9952 0.9952 2.2787 2.2787 2.6410 2.6410 3.1530 3.1530 4.0449 4.0449 5.0146 5.0146 5.3064 5.3064 7.4038 7.4038 7.6963 7.6963 8.2779 8.2779 9.9858 9.9858 k = 0.8171-0.6243-1.2755 ( 2998 PWs) bands (ev): -6.2549 -6.2549 -6.2329 -6.2329 -5.5800 -5.5800 -3.6160 -3.6160 -3.5617 -3.5617 0.6936 0.6936 0.9361 0.9361 1.0187 1.0187 2.2588 2.2588 2.5840 2.5840 3.1936 3.1936 4.0876 4.0876 5.0175 5.0175 5.3504 5.3504 7.3580 7.3580 7.6513 7.6513 8.2589 8.2589 9.9451 9.9451 k = 0.8106-0.6094-1.2482 ( 3002 PWs) bands (ev): -6.2644 -6.2644 -6.2358 -6.2358 -5.5921 -5.5921 -3.6102 -3.6102 -3.5450 -3.5450 0.6948 0.6948 0.9315 0.9315 1.0612 1.0612 2.2471 2.2471 2.5304 2.5304 3.2359 3.2359 4.1310 4.1310 5.0176 5.0176 5.3880 5.3880 7.3185 7.3185 7.6096 7.6096 8.2388 8.2388 9.8997 9.8997 k = 0.8041-0.5945-1.2209 ( 3002 PWs) bands (ev): -6.2758 -6.2758 -6.2417 -6.2417 -5.6075 -5.6075 -3.5971 -3.5971 -3.5276 -3.5276 0.6960 0.6960 0.9239 0.9239 1.1132 1.1132 2.2434 2.2434 2.4812 2.4812 3.2794 3.2794 4.1751 4.1751 5.0145 5.0145 5.4187 5.4187 7.2863 7.2863 7.5721 7.5721 8.2175 8.2175 9.8504 9.8504 k = 0.7977-0.5797-1.1936 ( 2996 PWs) bands (ev): -6.2893 -6.2893 -6.2511 -6.2511 -5.6257 -5.6257 -3.5767 -3.5767 -3.5097 -3.5097 0.6986 0.6986 0.9160 0.9160 1.1705 1.1705 2.2472 2.2472 2.4374 2.4374 3.3237 3.3237 4.2196 4.2196 5.0078 5.0078 5.4423 5.4423 7.2620 7.2620 7.5396 7.5396 8.1951 8.1951 9.7979 9.7979 k = 0.7912-0.5648-1.1663 ( 2998 PWs) bands (ev): -6.3047 -6.3047 -6.2645 -6.2645 -5.6460 -5.6460 -3.5492 -3.5492 -3.4914 -3.4914 0.7033 0.7033 0.9089 0.9089 1.2313 1.2313 2.2576 2.2576 2.4002 2.4002 3.3685 3.3685 4.2641 4.2641 4.9973 4.9973 5.4585 5.4585 7.2461 7.2461 7.5129 7.5129 8.1714 8.1714 9.7427 9.7427 k = 0.7847-0.5500-1.1390 ( 3000 PWs) bands (ev): -6.3221 -6.3221 -6.2822 -6.2822 -5.6675 -5.6675 -3.5154 -3.5154 -3.4723 -3.4723 0.7105 0.7105 0.9034 0.9034 1.2946 1.2946 2.2728 2.2728 2.3717 2.3717 3.4137 3.4137 4.3084 4.3084 4.9827 4.9827 5.4675 5.4675 7.2385 7.2385 7.4925 7.4925 8.1465 8.1465 9.6852 9.6852 k = 0.7783-0.5351-1.1117 ( 3000 PWs) bands (ev): -6.3415 -6.3415 -6.3046 -6.3046 -5.6895 -5.6895 -3.4776 -3.4776 -3.4507 -3.4507 0.7204 0.7204 0.8998 0.8998 1.3598 1.3598 2.2871 2.2871 2.3576 2.3576 3.4590 3.4590 4.3522 4.3522 4.9640 4.9640 5.4696 5.4696 7.2392 7.2392 7.4788 7.4788 8.1204 8.1204 9.6260 9.6260 k = 0.7718-0.5202-1.0844 ( 3002 PWs) bands (ev): -6.3627 -6.3627 -6.3317 -6.3317 -5.7115 -5.7115 -3.4461 -3.4461 -3.4166 -3.4166 0.7330 0.7330 0.8987 0.8987 1.4266 1.4266 2.2907 2.2907 2.3675 2.3675 3.5042 3.5042 4.3952 4.3952 4.9415 4.9415 5.4652 5.4652 7.2475 7.2475 7.4722 7.4722 8.0933 8.0933 9.5653 9.5653 k = 0.7653-0.5054-1.0571 ( 2994 PWs) bands (ev): -6.3858 -6.3858 -6.3636 -6.3636 -5.7328 -5.7328 -3.4248 -3.4248 -3.3670 -3.3670 0.7482 0.7482 0.9006 0.9006 1.4946 1.4946 2.2875 2.2875 2.3977 2.3977 3.5492 3.5492 4.4369 4.4369 4.9155 4.9155 5.4553 5.4553 7.2627 7.2627 7.4725 7.4725 8.0654 8.0654 9.5034 9.5034 k = 0.7588-0.4905-1.0298 ( 2994 PWs) bands (ev): -6.4109 -6.4109 -6.3998 -6.3998 -5.7532 -5.7532 -3.4063 -3.4063 -3.3097 -3.3097 0.7660 0.7660 0.9057 0.9057 1.5637 1.5637 2.2868 2.2868 2.4384 2.4384 3.5936 3.5936 4.4768 4.4768 4.8865 4.8865 5.4407 5.4407 7.2839 7.2839 7.4795 7.4795 8.0369 8.0369 9.4407 9.4407 k = 0.7524-0.4756-1.0025 ( 3002 PWs) bands (ev): -6.4429 -6.4429 -6.4351 -6.4351 -5.7725 -5.7725 -3.3889 -3.3889 -3.2471 -3.2471 0.7864 0.7864 0.9145 0.9145 1.6337 1.6337 2.2923 2.2923 2.4858 2.4858 3.6373 3.6373 4.5139 4.5139 4.8557 4.8557 5.4224 5.4224 7.3100 7.3100 7.4929 7.4929 8.0081 8.0081 9.3772 9.3772 k = 0.7459-0.4608-0.9752 ( 3002 PWs) bands (ev): -6.4868 -6.4868 -6.4638 -6.4638 -5.7907 -5.7907 -3.3724 -3.3724 -3.1800 -3.1800 0.8095 0.8095 0.9272 0.9272 1.7043 1.7043 2.3052 2.3052 2.5382 2.5382 3.6801 3.6801 4.5468 4.5468 4.8249 4.8249 5.4015 5.4015 7.3400 7.3400 7.5119 7.5119 7.9796 7.9796 9.3134 9.3134 k = 0.7394-0.4459-0.9480 ( 3004 PWs) bands (ev): -6.5348 -6.5348 -6.4931 -6.4931 -5.8080 -5.8080 -3.3567 -3.3567 -3.1089 -3.1089 0.8352 0.8352 0.9440 0.9440 1.7755 1.7755 2.3259 2.3259 2.5949 2.5949 3.7218 3.7218 4.5724 4.5724 4.7973 4.7973 5.3790 5.3790 7.3726 7.3726 7.5354 7.5354 7.9522 7.9522 9.2493 9.2493 k = 0.7330-0.4310-0.9207 ( 3000 PWs) bands (ev): -6.5856 -6.5856 -6.5235 -6.5235 -5.8246 -5.8246 -3.3420 -3.3420 -3.0344 -3.0344 0.8638 0.8638 0.9652 0.9652 1.8472 1.8472 2.3545 2.3545 2.6551 2.6551 3.7623 3.7623 4.5854 4.5854 4.7786 4.7786 5.3558 5.3558 7.4066 7.4066 7.5623 7.5623 7.9272 7.9272 9.1850 9.1850 k = 0.7265-0.4162-0.8934 ( 3004 PWs) bands (ev): -6.6387 -6.6387 -6.5550 -6.5550 -5.8405 -5.8405 -3.3284 -3.3284 -2.9568 -2.9568 0.8955 0.8955 0.9910 0.9910 1.9193 1.9193 2.3907 2.3907 2.7184 2.7184 3.8013 3.8013 4.5800 4.5800 4.7750 4.7750 5.3328 5.3328 7.4403 7.4403 7.5909 7.5909 7.9062 7.9062 9.1207 9.1207 k = 0.7200-0.4013-0.8661 ( 3000 PWs) bands (ev): -6.6934 -6.6934 -6.5873 -6.5873 -5.8561 -5.8561 -3.3161 -3.3161 -2.8764 -2.8764 0.9303 0.9303 1.0213 1.0213 1.9919 1.9919 2.4342 2.4342 2.7843 2.7843 3.8387 3.8387 4.5569 4.5569 4.7862 4.7862 5.3110 5.3110 7.4711 7.4711 7.6197 7.6197 7.8919 7.8919 9.0565 9.0565 k = 0.7135-0.3864-0.8388 ( 3004 PWs) bands (ev): -6.7494 -6.7494 -6.6204 -6.6204 -5.8715 -5.8715 -3.3050 -3.3050 -2.7936 -2.7936 0.9687 0.9687 1.0562 1.0562 2.0649 2.0649 2.4847 2.4847 2.8522 2.8522 3.8744 3.8744 4.5224 4.5224 4.8062 4.8062 5.2911 5.2911 7.4956 7.4956 7.6477 7.6477 7.8872 7.8872 8.9924 8.9924 k = 0.7071-0.3716-0.8115 ( 3006 PWs) bands (ev): -6.8060 -6.8060 -6.6542 -6.6542 -5.8869 -5.8869 -3.2954 -3.2954 -2.7087 -2.7087 1.0109 1.0109 1.0959 1.0959 2.1382 2.1382 2.5417 2.5417 2.9216 2.9216 3.9082 3.9082 4.4819 4.4819 4.8302 4.8302 5.2738 5.2738 7.5095 7.5095 7.6755 7.6755 7.8943 7.8943 8.9285 8.9285 k = 0.7006-0.3567-0.7842 ( 3006 PWs) bands (ev): -6.8631 -6.8631 -6.6883 -6.6883 -5.9022 -5.9022 -3.2873 -3.2873 -2.6221 -2.6221 1.0569 1.0569 1.1404 1.1404 2.2118 2.2118 2.6046 2.6046 2.9922 2.9922 3.9400 3.9400 4.4386 4.4386 4.8554 4.8554 5.2596 5.2596 7.5101 7.5101 7.7045 7.7045 7.9128 7.9128 8.8649 8.8649 k = 0.6941-0.3418-0.7569 ( 3008 PWs) bands (ev): -6.9201 -6.9201 -6.7229 -6.7229 -5.9177 -5.9177 -3.2807 -3.2807 -2.5340 -2.5340 1.1072 1.1072 1.1897 1.1897 2.2855 2.2855 2.6732 2.6732 3.0633 3.0633 3.9699 3.9699 4.3944 4.3944 4.8806 4.8806 5.2490 5.2490 7.4984 7.4984 7.7348 7.7348 7.9400 7.9400 8.8016 8.8016 k = 0.6877-0.3270-0.7296 ( 3004 PWs) bands (ev): -6.9769 -6.9769 -6.7576 -6.7576 -5.9334 -5.9334 -3.2757 -3.2757 -2.4447 -2.4447 1.1618 1.1618 1.2438 1.2438 2.3590 2.3590 2.7470 2.7470 3.1345 3.1345 3.9976 3.9976 4.3505 4.3505 4.9051 4.9051 5.2424 5.2424 7.4773 7.4773 7.7650 7.7650 7.9723 7.9723 8.7390 8.7390 k = 0.6812-0.3121-0.7023 ( 3006 PWs) bands (ev): -7.0331 -7.0331 -6.7923 -6.7923 -5.9492 -5.9492 -3.2722 -3.2722 -2.3546 -2.3546 1.2208 1.2208 1.3026 1.3026 2.4320 2.4320 2.8257 2.8257 3.2051 3.2051 4.0230 4.0230 4.3081 4.3081 4.9287 4.9287 5.2401 5.2401 7.4501 7.4501 7.7930 7.7930 8.0063 8.0063 8.6774 8.6774 k = 0.6747-0.2972-0.6750 ( 3002 PWs) bands (ev): -7.0886 -7.0886 -6.8269 -6.8269 -5.9652 -5.9652 -3.2702 -3.2702 -2.2640 -2.2640 1.2845 1.2845 1.3663 1.3663 2.5039 2.5039 2.9090 2.9090 3.2746 3.2746 4.0453 4.0453 4.2689 4.2689 4.9515 4.9515 5.2421 5.2421 7.4188 7.4188 7.8171 7.8171 8.0389 8.0389 8.6175 8.6175 k = 0.6682-0.2824-0.6477 ( 2996 PWs) bands (ev): -7.1431 -7.1431 -6.8613 -6.8613 -5.9814 -5.9814 -3.2698 -3.2698 -2.1731 -2.1731 1.3527 1.3527 1.4347 1.4347 2.5743 2.5743 2.9966 2.9966 3.3423 3.3423 4.0629 4.0629 4.2354 4.2354 4.9735 4.9735 5.2487 5.2487 7.3851 7.3851 7.8356 7.8356 8.0666 8.0666 8.5608 8.5608 k = 0.6618-0.2675-0.6205 ( 2986 PWs) bands (ev): -7.1964 -7.1964 -6.8953 -6.8953 -5.9978 -5.9978 -3.2708 -3.2708 -2.0822 -2.0822 1.4254 1.4254 1.5078 1.5078 2.6427 2.6427 3.0883 3.0883 3.4078 3.4078 4.0718 4.0718 4.2124 4.2124 4.9948 4.9948 5.2597 5.2597 7.3499 7.3499 7.8471 7.8471 8.0850 8.0850 8.5098 8.5098 k = 0.6553-0.2527-0.5932 ( 2992 PWs) bands (ev): -7.2485 -7.2485 -6.9289 -6.9289 -6.0142 -6.0142 -3.2731 -3.2731 -1.9917 -1.9917 1.5027 1.5027 1.5855 1.5855 2.7085 2.7085 3.1838 3.1838 3.4704 3.4704 4.0671 4.0671 4.2057 4.2057 5.0158 5.0158 5.2750 5.2750 7.3138 7.3138 7.8503 7.8503 8.0890 8.0890 8.4677 8.4677 k = 0.6488-0.2378-0.5659 ( 2992 PWs) bands (ev): -7.2991 -7.2991 -6.9619 -6.9619 -6.0307 -6.0307 -3.2767 -3.2767 -1.9019 -1.9019 1.5844 1.5844 1.6678 1.6678 2.7713 2.7713 3.2826 3.2826 3.5295 3.5295 4.0503 4.0503 4.2146 4.2146 5.0366 5.0366 5.2947 5.2947 7.2774 7.2774 7.8436 7.8436 8.0745 8.0745 8.4376 8.4376 k = 0.6424-0.2229-0.5386 ( 2986 PWs) bands (ev): -7.3482 -7.3482 -6.9942 -6.9942 -6.0471 -6.0471 -3.2814 -3.2814 -1.8131 -1.8131 1.6704 1.6704 1.7546 1.7546 2.8306 2.8306 3.3842 3.3842 3.5847 3.5847 4.0282 4.0282 4.2334 4.2334 5.0577 5.0577 5.3184 5.3184 7.2409 7.2409 7.8252 7.8252 8.0412 8.0412 8.4190 8.4190 k = 0.6359-0.2081-0.5113 ( 2990 PWs) bands (ev): -7.3956 -7.3956 -7.0256 -7.0256 -6.0634 -6.0634 -3.2871 -3.2871 -1.7256 -1.7256 1.7603 1.7603 1.8457 1.8457 2.8861 2.8861 3.4879 3.4879 3.6356 3.6356 4.0060 4.0060 4.2572 4.2572 5.0794 5.0794 5.3462 5.3462 7.2046 7.2046 7.7924 7.7924 7.9941 7.9941 8.4074 8.4074 k = 0.6294-0.1932-0.4840 ( 2988 PWs) bands (ev): -7.4413 -7.4413 -7.0562 -7.0562 -6.0796 -6.0796 -3.2937 -3.2937 -1.6397 -1.6397 1.8539 1.8539 1.9412 1.9412 2.9372 2.9372 3.5929 3.5929 3.6818 3.6818 3.9870 3.9870 4.2839 4.2839 5.1021 5.1021 5.3776 5.3776 7.1686 7.1686 7.7429 7.7429 7.9396 7.9396 8.3970 8.3970 k = 0.6230-0.1783-0.4567 ( 2988 PWs) bands (ev): -7.4852 -7.4852 -7.0858 -7.0858 -6.0955 -6.0955 -3.3010 -3.3010 -1.5557 -1.5557 1.9508 1.9508 2.0410 2.0410 2.9839 2.9839 3.6969 3.6969 3.7242 3.7242 3.9734 3.9734 4.3122 4.3122 5.1265 5.1265 5.4123 5.4123 7.1330 7.1330 7.6755 7.6755 7.8825 7.8825 8.3838 8.3838 k = 0.6165-0.1635-0.4294 ( 2982 PWs) bands (ev): -7.5271 -7.5271 -7.1144 -7.1144 -6.1112 -6.1112 -3.3089 -3.3089 -1.4740 -1.4740 2.0506 2.0506 2.1449 2.1449 3.0258 3.0258 3.7548 3.7548 3.8063 3.8063 3.9670 3.9670 4.3411 4.3411 5.1533 5.1533 5.4500 5.4500 7.0979 7.0979 7.5920 7.5920 7.8233 7.8233 8.3654 8.3654 k = 0.6100-0.1486-0.4021 ( 2978 PWs) bands (ev): -7.5671 -7.5671 -7.1418 -7.1418 -6.1264 -6.1264 -3.3172 -3.3172 -1.3949 -1.3949 2.1527 2.1527 2.2528 2.2528 3.0629 3.0629 3.7837 3.7837 3.9082 3.9082 3.9704 3.9704 4.3699 4.3699 5.1832 5.1832 5.4898 5.4898 7.0630 7.0630 7.4956 7.4956 7.7608 7.7608 8.3412 8.3412 k = 0.6035-0.1337-0.3748 ( 2978 PWs) bands (ev): -7.6051 -7.6051 -7.1680 -7.1680 -6.1412 -6.1412 -3.3258 -3.3258 -1.3187 -1.3187 2.2563 2.2563 2.3647 2.3647 3.0954 3.0954 3.8059 3.8059 3.9746 3.9746 4.0159 4.0159 4.3981 4.3981 5.2172 5.2172 5.5310 5.5310 7.0280 7.0280 7.3901 7.3901 7.6936 7.6936 8.3111 8.3111 k = 0.5971-0.1189-0.3475 ( 2966 PWs) bands (ev): -7.6409 -7.6409 -7.1929 -7.1929 -6.1555 -6.1555 -3.3347 -3.3347 -1.2456 -1.2456 2.3606 2.3606 2.4802 2.4802 3.1239 3.1239 3.8237 3.8237 3.9960 3.9960 4.1101 4.1101 4.4251 4.4251 5.2561 5.2561 5.5726 5.5726 6.9921 6.9921 7.2787 7.2787 7.6211 7.6211 8.2761 8.2761 k = 0.5906-0.1040-0.3202 ( 2970 PWs) bands (ev): -7.6747 -7.6747 -7.2165 -7.2165 -6.1691 -6.1691 -3.3435 -3.3435 -1.1760 -1.1760 2.4645 2.4645 2.5992 2.5992 3.1491 3.1491 3.8398 3.8398 4.0207 4.0207 4.2007 4.2007 4.4507 4.4507 5.3008 5.3008 5.6133 5.6133 6.9531 6.9531 7.1657 7.1657 7.5438 7.5438 8.2371 8.2371 k = 0.5841-0.0891-0.2929 ( 2972 PWs) bands (ev): -7.7063 -7.7063 -7.2386 -7.2386 -6.1822 -6.1822 -3.3524 -3.3524 -1.1102 -1.1102 2.5662 2.5662 2.7213 2.7213 3.1727 3.1727 3.8564 3.8564 4.0485 4.0485 4.2842 4.2842 4.4745 4.4745 5.3516 5.3516 5.6515 5.6515 6.9051 6.9051 7.0589 7.0589 7.4632 7.4632 8.1951 8.1951 k = 0.5777-0.0743-0.2657 ( 2972 PWs) bands (ev): -7.7356 -7.7356 -7.2594 -7.2594 -6.1945 -6.1945 -3.3610 -3.3610 -1.0483 -1.0483 2.6635 2.6635 2.8460 2.8460 3.1968 3.1968 3.8751 3.8751 4.0781 4.0781 4.3593 4.3593 4.4966 4.4966 5.4083 5.4083 5.6856 5.6856 6.8343 6.8343 6.9738 6.9738 7.3818 7.3818 8.1509 8.1509 k = 0.5712-0.0594-0.2384 ( 2968 PWs) bands (ev): -7.7628 -7.7628 -7.2786 -7.2786 -6.2060 -6.2060 -3.3693 -3.3693 -0.9906 -0.9906 2.7531 2.7531 2.9729 2.9729 3.2245 3.2245 3.8967 3.8967 4.1083 4.1083 4.4248 4.4248 4.5173 4.5173 5.4689 5.4689 5.7134 5.7134 6.7366 6.7366 6.9171 6.9171 7.3024 7.3024 8.1050 8.1050 k = 0.5647-0.0445-0.2111 ( 2966 PWs) bands (ev): -7.7876 -7.7876 -7.2963 -7.2963 -6.2167 -6.2167 -3.3772 -3.3772 -0.9373 -0.9373 2.8309 2.8309 3.1010 3.1010 3.2598 3.2598 3.9218 3.9218 4.1385 4.1385 4.4797 4.4797 4.5379 4.5379 5.5300 5.5300 5.7325 5.7325 6.6294 6.6294 6.8752 6.8752 7.2287 7.2287 8.0577 8.0577 k = 0.5582-0.0297-0.1838 ( 2966 PWs) bands (ev): -7.8102 -7.8102 -7.3124 -7.3124 -6.2266 -6.2266 -3.3847 -3.3847 -0.8886 -0.8886 2.8932 2.8932 3.2285 3.2285 3.3068 3.3068 3.9511 3.9511 4.1680 4.1680 4.5206 4.5206 4.5621 4.5621 5.5848 5.5848 5.7404 5.7404 6.5280 6.5280 6.8395 6.8395 7.1641 7.1641 8.0091 8.0091 k = 0.5518-0.0148-0.1565 ( 2958 PWs) bands (ev): -7.8304 -7.8304 -7.3270 -7.3270 -6.2355 -6.2355 -3.3916 -3.3916 -0.8447 -0.8447 2.9384 2.9384 3.3415 3.3415 3.3784 3.3784 3.9850 3.9850 4.1964 4.1964 4.5452 4.5452 4.5936 4.5936 5.6229 5.6229 5.7350 5.7350 6.4441 6.4441 6.8092 6.8092 7.1106 7.1106 7.9589 7.9589 k = 0.5453 0.0001-0.1292 ( 2962 PWs) bands (ev): -7.8483 -7.8483 -7.3398 -7.3398 -6.2435 -6.2435 -3.3978 -3.3978 -0.8056 -0.8056 2.9685 2.9685 3.4140 3.4140 3.4955 3.4955 4.0245 4.0245 4.2233 4.2233 4.5605 4.5605 4.6268 4.6268 5.6313 5.6313 5.7152 5.7152 6.3889 6.3889 6.7873 6.7873 7.0690 7.0690 7.9067 7.9067 k = 0.5388 0.0149-0.1019 ( 2964 PWs) bands (ev): -7.8639 -7.8639 -7.3511 -7.3511 -6.2505 -6.2505 -3.4034 -3.4034 -0.7716 -0.7716 2.9876 2.9876 3.4777 3.4777 3.6188 3.6188 4.0697 4.0697 4.2485 4.2485 4.5717 4.5717 4.6581 4.6581 5.6009 5.6009 5.6818 5.6818 6.3676 6.3676 6.7789 6.7789 7.0381 7.0381 7.8516 7.8516 k = 0.5324 0.0298-0.0746 ( 2960 PWs) bands (ev): -7.8771 -7.8771 -7.3606 -7.3606 -6.2564 -6.2564 -3.4082 -3.4082 -0.7427 -0.7427 2.9993 2.9993 3.5351 3.5351 3.7375 3.7375 4.1193 4.1193 4.2730 4.2730 4.5808 4.5808 4.6869 4.6869 5.5360 5.5360 5.6364 5.6364 6.3727 6.3727 6.7890 6.7890 7.0160 7.0160 7.7930 7.7930 k = 0.5259 0.0447-0.0473 ( 2958 PWs) bands (ev): -7.8879 -7.8879 -7.3684 -7.3684 -6.2613 -6.2613 -3.4121 -3.4121 -0.7189 -0.7189 3.0063 3.0063 3.5832 3.5832 3.8475 3.8475 4.1683 4.1683 4.2994 4.2994 4.5888 4.5888 4.7137 4.7137 5.4502 5.4502 5.5825 5.5825 6.3891 6.3891 6.8199 6.8199 7.0009 7.0009 7.7305 7.7305 k = 0.5194 0.0595-0.0200 ( 2960 PWs) bands (ev): -7.8963 -7.8963 -7.3745 -7.3745 -6.2652 -6.2652 -3.4153 -3.4153 -0.7003 -0.7003 3.0103 3.0103 3.6204 3.6204 3.9445 3.9445 4.2062 4.2062 4.3336 4.3336 4.5967 4.5967 4.7384 4.7384 5.3579 5.3579 5.5266 5.5266 6.4054 6.4054 6.8681 6.8681 6.9909 6.9909 7.6657 7.6657 k = 0.5129 0.0744 0.0073 ( 2956 PWs) bands (ev): -7.9023 -7.9023 -7.3789 -7.3789 -6.2679 -6.2679 -3.4175 -3.4175 -0.6871 -0.6871 3.0126 3.0126 3.6465 3.6465 4.0234 4.0234 4.2246 4.2246 4.3753 4.3753 4.6056 4.6056 4.7594 4.7594 5.2727 5.2727 5.4766 5.4766 6.4170 6.4170 6.9232 6.9232 6.9851 6.9851 7.6037 7.6037 k = 0.5065 0.0892 0.0346 ( 2950 PWs) bands (ev): -7.9059 -7.9059 -7.3815 -7.3815 -6.2696 -6.2696 -3.4189 -3.4189 -0.6791 -0.6791 3.0137 3.0137 3.6618 3.6618 4.0780 4.0780 4.2277 4.2277 4.4106 4.4106 4.6146 4.6146 4.7741 4.7741 5.2100 5.2100 5.4414 5.4414 6.4234 6.4234 6.9672 6.9672 6.9843 6.9843 7.5555 7.5555 k = 0.5000 0.1041 0.0618 ( 2950 PWs) bands (ev): -7.9071 -7.9071 -7.3824 -7.3824 -6.2701 -6.2701 -3.4194 -3.4194 -0.6764 -0.6764 3.0140 3.0140 3.6669 3.6669 4.0985 4.0985 4.2263 4.2263 4.4242 4.4242 4.6190 4.6190 4.7794 4.7794 5.1864 5.1864 5.4286 5.4286 6.4254 6.4254 6.9764 6.9764 6.9929 6.9929 7.5366 7.5366 k = 0.5000 0.1041 0.0618 ( 2950 PWs) bands (ev): -7.9071 -7.9071 -7.3824 -7.3824 -6.2701 -6.2701 -3.4194 -3.4194 -0.6764 -0.6764 3.0140 3.0140 3.6669 3.6669 4.0985 4.0985 4.2263 4.2263 4.4242 4.4242 4.6190 4.6190 4.7794 4.7794 5.1864 5.1864 5.4286 5.4286 6.4254 6.4254 6.9764 6.9764 6.9929 6.9929 7.5366 7.5366 k = 0.4688 0.0976 0.0580 ( 2950 PWs) bands (ev): -7.9081 -7.9081 -7.3800 -7.3800 -6.2723 -6.2723 -3.4172 -3.4172 -0.6791 -0.6791 3.0172 3.0172 3.6678 3.6678 4.0986 4.0986 4.2243 4.2243 4.4266 4.4266 4.6166 4.6166 4.7822 4.7822 5.1704 5.1704 5.4433 5.4433 6.4233 6.4233 6.9730 6.9730 6.9910 6.9910 7.5387 7.5387 k = 0.4375 0.0911 0.0541 ( 2947 PWs) bands (ev): -7.9111 -7.9111 -7.3731 -7.3731 -6.2788 -6.2788 -3.4107 -3.4107 -0.6870 -0.6870 3.0267 3.0267 3.6706 3.6706 4.0990 4.0990 4.2188 4.2188 4.4335 4.4335 4.6098 4.6098 4.7900 4.7900 5.1304 5.1304 5.4796 5.4796 6.4170 6.4170 6.9627 6.9627 6.9854 6.9854 7.5448 7.5448 k = 0.4062 0.0846 0.0503 ( 2941 PWs) bands (ev): -7.9158 -7.9158 -7.3617 -7.3617 -6.2895 -6.2895 -3.4001 -3.4001 -0.6997 -0.6997 3.0422 3.0422 3.6754 3.6754 4.0995 4.0995 4.2105 4.2105 4.4441 4.4441 4.5998 4.5998 4.8017 4.8017 5.0777 5.0777 5.5259 5.5259 6.4069 6.4069 6.9462 6.9462 6.9764 6.9764 7.5546 7.5546 k = 0.3750 0.0781 0.0464 ( 2953 PWs) bands (ev): -7.9219 -7.9219 -7.3465 -7.3465 -6.3040 -6.3040 -3.3858 -3.3858 -0.7170 -0.7170 3.0629 3.0629 3.6823 3.6823 4.1002 4.1002 4.2004 4.2004 4.4573 4.4573 4.5880 4.5880 4.8159 4.8159 5.0185 5.0185 5.5764 5.5764 6.3934 6.3934 6.9241 6.9241 6.9645 6.9645 7.5674 7.5674 k = 0.3438 0.0716 0.0425 ( 2953 PWs) bands (ev): -7.9290 -7.9290 -7.3279 -7.3279 -6.3221 -6.3221 -3.3684 -3.3684 -0.7381 -0.7381 3.0881 3.0881 3.6918 3.6918 4.1011 4.1011 4.1892 4.1892 4.4722 4.4722 4.5752 4.5752 4.8316 4.8316 4.9554 4.9554 5.6284 5.6284 6.3770 6.3770 6.8972 6.8972 6.9501 6.9501 7.5827 7.5827 k = 0.3125 0.0651 0.0387 ( 2947 PWs) bands (ev): -7.9368 -7.9368 -7.3065 -7.3065 -6.3431 -6.3431 -3.3483 -3.3483 -0.7622 -0.7622 3.1168 3.1168 3.7042 3.7042 4.1021 4.1021 4.1778 4.1778 4.4880 4.4880 4.5622 4.5622 4.8479 4.8479 4.8898 4.8898 5.6806 5.6806 6.3584 6.3584 6.8666 6.8666 6.9340 6.9340 7.5995 7.5995 k = 0.2812 0.0586 0.0348 ( 2947 PWs) bands (ev): -7.9448 -7.9448 -7.2829 -7.2829 -6.3666 -6.3666 -3.3263 -3.3263 -0.7884 -0.7884 3.1476 3.1476 3.7199 3.7199 4.1033 4.1033 4.1666 4.1666 4.5041 4.5041 4.5495 4.5495 4.8225 4.8225 4.8642 4.8642 5.7324 5.7324 6.3382 6.3382 6.8332 6.8332 6.9167 6.9167 7.6173 7.6173 k = 0.2500 0.0521 0.0309 ( 2937 PWs) bands (ev): -7.9527 -7.9527 -7.2577 -7.2577 -6.3920 -6.3920 -3.3033 -3.3033 -0.8158 -0.8158 3.1793 3.1793 3.7395 3.7395 4.1045 4.1045 4.1559 4.1559 4.5199 4.5199 4.5374 4.5374 4.7541 4.7541 4.8801 4.8801 5.7833 5.7833 6.3171 6.3171 6.7981 6.7981 6.8990 6.8990 7.6353 7.6353 k = 0.2188 0.0455 0.0271 ( 2937 PWs) bands (ev): -7.9603 -7.9603 -7.2318 -7.2318 -6.4183 -6.4183 -3.2800 -3.2800 -0.8434 -0.8434 3.2103 3.2103 3.7635 3.7635 4.1057 4.1057 4.1462 4.1462 4.5262 4.5262 4.5350 4.5350 4.6853 4.6853 4.8951 4.8951 5.8329 5.8329 6.2954 6.2954 6.7621 6.7621 6.8816 6.8816 7.6527 7.6527 k = 0.1875 0.0390 0.0232 ( 2931 PWs) bands (ev): -7.9673 -7.9673 -7.2059 -7.2059 -6.4449 -6.4449 -3.2574 -3.2574 -0.8701 -0.8701 3.2394 3.2394 3.7919 3.7919 4.1069 4.1069 4.1377 4.1377 4.5161 4.5161 4.5488 4.5488 4.6168 4.6168 4.9089 4.9089 5.8810 5.8810 6.2736 6.2736 6.7265 6.7265 6.8650 6.8650 7.6691 7.6691 k = 0.1562 0.0325 0.0193 ( 2934 PWs) bands (ev): -7.9736 -7.9736 -7.1808 -7.1808 -6.4707 -6.4707 -3.2364 -3.2364 -0.8949 -0.8949 3.2652 3.2652 3.8248 3.8248 4.1080 4.1080 4.1307 4.1307 4.5073 4.5073 4.5460 4.5460 4.5642 4.5642 4.9212 4.9212 5.9272 5.9272 6.2519 6.2519 6.6923 6.6923 6.8500 6.8500 7.6839 7.6839 k = 0.1250 0.0260 0.0155 ( 2940 PWs) bands (ev): -7.9788 -7.9788 -7.1578 -7.1578 -6.4945 -6.4945 -3.2177 -3.2177 -0.9168 -0.9168 3.2869 3.2869 3.8610 3.8610 4.1090 4.1090 4.1255 4.1255 4.4823 4.4823 4.5000 4.5000 4.5731 4.5731 4.9316 4.9316 5.9710 5.9710 6.2303 6.2303 6.6610 6.6610 6.8369 6.8369 7.6966 7.6966 k = 0.0938 0.0195 0.0116 ( 2934 PWs) bands (ev): -7.9831 -7.9831 -7.1378 -7.1378 -6.5151 -6.5151 -3.2023 -3.2023 -0.9349 -0.9349 3.3040 3.3040 3.8985 3.8985 4.1099 4.1099 4.1228 4.1228 4.4209 4.4209 4.4941 4.4941 4.5816 4.5816 4.9400 4.9400 6.0116 6.0116 6.2087 6.2087 6.6341 6.6341 6.8262 6.8262 7.7068 7.7068 k = 0.0625 0.0130 0.0077 ( 2931 PWs) bands (ev): -7.9861 -7.9861 -7.1223 -7.1223 -6.5312 -6.5312 -3.1907 -3.1907 -0.9483 -0.9483 3.3163 3.3163 3.9331 3.9331 4.1105 4.1105 4.1228 4.1228 4.3672 4.3672 4.4899 4.4899 4.5879 4.5879 4.9462 4.9462 6.0480 6.0480 6.1871 6.1871 6.6131 6.6131 6.8184 6.8184 7.7144 7.7144 k = 0.0312 0.0065 0.0039 ( 2943 PWs) bands (ev): -7.9880 -7.9880 -7.1124 -7.1124 -6.5414 -6.5414 -3.1836 -3.1836 -0.9567 -0.9567 3.3236 3.3236 3.9588 3.9588 4.1109 4.1109 4.1254 4.1254 4.3277 4.3277 4.4873 4.4873 4.5917 4.5917 4.9499 4.9499 6.0776 6.0776 6.1671 6.1671 6.5998 6.5998 6.8136 6.8136 7.7190 7.7190 k = 0.0000 0.0000 0.0000 ( 2925 PWs) bands (ev): -7.9886 -7.9886 -7.1090 -7.1090 -6.5450 -6.5450 -3.1811 -3.1811 -0.9595 -0.9595 3.3261 3.3261 3.9684 3.9684 4.1110 4.1110 4.1272 4.1272 4.3124 4.3124 4.4864 4.4864 4.5930 4.5930 4.9512 4.9512 6.0912 6.0912 6.1568 6.1568 6.5952 6.5952 6.8119 6.8119 7.7205 7.7205 k = 0.0000 0.0000 0.0000 ( 2925 PWs) bands (ev): -7.9886 -7.9886 -7.1090 -7.1090 -6.5450 -6.5450 -3.1811 -3.1811 -0.9595 -0.9595 3.3261 3.3261 3.9684 3.9684 4.1110 4.1110 4.1272 4.1272 4.3124 4.3124 4.4864 4.4864 4.5930 4.5930 4.9512 4.9512 6.0912 6.0912 6.1568 6.1568 6.5952 6.5952 6.8119 6.8119 7.7205 7.7205 k = 0.0065-0.0149-0.0274 ( 2941 PWs) bands (ev): -7.9874 -7.9874 -7.1082 -7.1082 -6.5443 -6.5443 -3.1810 -3.1810 -0.9612 -0.9612 3.3184 3.3184 3.9264 3.9264 4.1034 4.1034 4.1481 4.1481 4.3315 4.3315 4.4878 4.4878 4.5916 4.5916 4.9401 4.9401 6.0642 6.0642 6.1846 6.1846 6.6071 6.6071 6.8190 6.8190 7.7247 7.7247 k = 0.0130-0.0299-0.0549 ( 2951 PWs) bands (ev): -7.9839 -7.9839 -7.1056 -7.1056 -6.5422 -6.5422 -3.1805 -3.1805 -0.9664 -0.9664 3.2955 3.2955 3.8447 3.8447 4.0711 4.0711 4.1810 4.1810 4.3785 4.3785 4.4925 4.4925 4.5910 4.5910 4.9101 4.9101 6.0136 6.0136 6.2373 6.2373 6.6406 6.6406 6.8401 6.8401 7.7368 7.7368 k = 0.0195-0.0448-0.0823 ( 2961 PWs) bands (ev): -7.9779 -7.9779 -7.1014 -7.1014 -6.5387 -6.5387 -3.1797 -3.1797 -0.9751 -0.9751 3.2582 3.2582 3.7533 3.7533 4.0299 4.0299 4.1895 4.1895 4.4183 4.4183 4.5128 4.5128 4.6020 4.6020 4.8695 4.8695 5.9541 5.9541 6.2977 6.2977 6.6926 6.6926 6.8741 6.8741 7.7559 7.7559 k = 0.0260-0.0598-0.1097 ( 2959 PWs) bands (ev): -7.9696 -7.9696 -7.0956 -7.0956 -6.5338 -6.5338 -3.1787 -3.1787 -0.9874 -0.9874 3.2081 3.2081 3.6589 3.6589 3.9863 3.9863 4.1678 4.1678 4.4177 4.4177 4.5515 4.5515 4.6432 4.6432 4.8288 4.8288 5.8906 5.8906 6.3562 6.3562 6.7627 6.7627 6.9184 6.9184 7.7805 7.7805 k = 0.0325-0.0747-0.1372 ( 2959 PWs) bands (ev): -7.9588 -7.9588 -7.0880 -7.0880 -6.5275 -6.5275 -3.1774 -3.1774 -1.0033 -1.0033 3.1473 3.1473 3.5630 3.5630 3.9425 3.9425 4.1161 4.1161 4.4001 4.4001 4.5681 4.5681 4.7164 4.7164 4.8038 4.8038 5.8269 5.8269 6.4050 6.4050 6.8507 6.8507 6.9699 6.9699 7.8089 7.8089 k = 0.0390-0.0896-0.1646 ( 2965 PWs) bands (ev): -7.9458 -7.9458 -7.0789 -7.0789 -6.5199 -6.5199 -3.1759 -3.1759 -1.0229 -1.0229 3.0781 3.0781 3.4659 3.4659 3.8992 3.8992 4.0388 4.0388 4.3803 4.3803 4.5570 4.5570 4.7596 4.7596 4.8447 4.8447 5.7660 5.7660 6.4414 6.4414 6.9515 6.9515 7.0269 7.0269 7.8397 7.8397 k = 0.0455-0.1046-0.1920 ( 2959 PWs) bands (ev): -7.9303 -7.9303 -7.0681 -7.0681 -6.5110 -6.5110 -3.1743 -3.1743 -1.0463 -1.0463 3.0030 3.0030 3.3675 3.3675 3.8553 3.8553 3.9440 3.9440 4.3601 4.3601 4.5206 4.5206 4.7743 4.7743 4.9401 4.9401 5.7098 5.7098 6.4671 6.4671 7.0449 7.0449 7.0998 7.0998 7.8726 7.8726 k = 0.0520-0.1195-0.2195 ( 2957 PWs) bands (ev): -7.9126 -7.9126 -7.0557 -7.0557 -6.5007 -6.5007 -3.1725 -3.1725 -1.0738 -1.0738 2.9242 2.9242 3.2679 3.2679 3.8043 3.8043 3.8448 3.8448 4.3375 4.3375 4.4680 4.4680 4.7954 4.7954 5.0427 5.0427 5.6595 5.6595 6.4846 6.4846 7.1067 7.1067 7.2012 7.2012 7.9098 7.9098 k = 0.0585-0.1345-0.2469 ( 2957 PWs) bands (ev): -7.8925 -7.8925 -7.0418 -7.0418 -6.4892 -6.4892 -3.1707 -3.1707 -1.1052 -1.1052 2.8434 2.8434 3.1673 3.1673 3.7110 3.7110 3.7808 3.7808 4.3075 4.3075 4.4100 4.4100 4.8206 4.8206 5.1457 5.1457 5.6155 5.6155 6.4958 6.4958 7.1533 7.1533 7.3037 7.3037 7.9565 7.9565 k = 0.0650-0.1494-0.2743 ( 2957 PWs) bands (ev): -7.8702 -7.8702 -7.0264 -7.0264 -6.4764 -6.4764 -3.1689 -3.1689 -1.1408 -1.1408 2.7620 2.7620 3.0657 3.0657 3.5963 3.5963 3.7343 3.7343 4.2609 4.2609 4.3591 4.3591 4.8468 4.8468 5.2470 5.2470 5.5777 5.5777 6.5018 6.5018 7.1913 7.1913 7.3897 7.3897 8.0200 8.0200 k = 0.0715-0.1644-0.3017 ( 2961 PWs) bands (ev): -7.8455 -7.8455 -7.0094 -7.0094 -6.4624 -6.4624 -3.1672 -3.1672 -1.1806 -1.1806 2.6806 2.6806 2.9637 2.9637 3.4796 3.4796 3.6882 3.6882 4.1931 4.1931 4.3216 4.3216 4.8724 4.8724 5.3450 5.3450 5.5456 5.5456 6.5032 6.5032 7.2214 7.2214 7.4525 7.4525 8.1045 8.1045 k = 0.0781-0.1793-0.3292 ( 2963 PWs) bands (ev): -7.8187 -7.8187 -6.9911 -6.9911 -6.4473 -6.4473 -3.1656 -3.1656 -1.2247 -1.2247 2.5997 2.5997 2.8614 2.8614 3.3644 3.3644 3.6405 3.6405 4.1122 4.1122 4.2913 4.2913 4.8964 4.8964 5.4376 5.4376 5.5196 5.5196 6.5003 6.5003 7.2439 7.2439 7.4933 7.4933 8.2062 8.2062 k = 0.0846-0.1942-0.3566 ( 2969 PWs) bands (ev): -7.7896 -7.7896 -6.9714 -6.9714 -6.4310 -6.4310 -3.1643 -3.1643 -1.2730 -1.2730 2.5194 2.5194 2.7593 2.7593 3.2529 3.2529 3.5907 3.5907 4.0251 4.0251 4.2626 4.2626 4.9183 4.9183 5.4884 5.4884 5.5338 5.5338 6.4935 6.4935 7.2598 7.2598 7.5185 7.5185 8.3128 8.3128 k = 0.0911-0.2092-0.3840 ( 2977 PWs) bands (ev): -7.7583 -7.7583 -6.9504 -6.9504 -6.4137 -6.4137 -3.1633 -3.1633 -1.3256 -1.3256 2.4394 2.4394 2.6575 2.6575 3.1470 3.1470 3.5382 3.5382 3.9352 3.9352 4.2334 4.2334 4.9376 4.9376 5.4720 5.4720 5.6110 5.6110 6.4839 6.4839 7.2710 7.2710 7.5344 7.5344 8.4060 8.4060 k = 0.0976-0.2241-0.4115 ( 2973 PWs) bands (ev): -7.7249 -7.7249 -6.9282 -6.9282 -6.3953 -6.3953 -3.1628 -3.1628 -1.3823 -1.3823 2.3592 2.3592 2.5564 2.5564 3.0483 3.0483 3.4830 3.4830 3.8446 3.8446 4.2026 4.2026 4.9539 4.9539 5.4554 5.4554 5.6813 5.6813 6.4732 6.4732 7.2799 7.2799 7.5454 7.5454 8.4748 8.4748 k = 0.1041-0.2391-0.4389 ( 2975 PWs) bands (ev): -7.6895 -7.6895 -6.9047 -6.9047 -6.3760 -6.3760 -3.1627 -3.1627 -1.4431 -1.4431 2.2784 2.2784 2.4561 2.4561 2.9581 2.9581 3.4248 3.4248 3.7547 3.7547 4.1698 4.1698 4.9667 4.9667 5.4409 5.4409 5.7386 5.7386 6.4649 6.4649 7.2888 7.2888 7.5537 7.5537 8.5257 8.5257 k = 0.1106-0.2540-0.4663 ( 2977 PWs) bands (ev): -7.6519 -7.6519 -6.8802 -6.8802 -6.3557 -6.3557 -3.1632 -3.1632 -1.5078 -1.5078 2.1964 2.1964 2.3566 2.3566 2.8777 2.8777 3.3639 3.3639 3.6666 3.6666 4.1349 4.1349 4.9754 4.9754 5.4285 5.4285 5.7788 5.7788 6.4630 6.4630 7.2998 7.2998 7.5606 7.5606 8.5689 8.5689 k = 0.1171-0.2689-0.4938 ( 2977 PWs) bands (ev): -7.6124 -7.6124 -6.8547 -6.8547 -6.3346 -6.3346 -3.1644 -3.1644 -1.5761 -1.5761 2.1131 2.1131 2.2580 2.2580 2.8078 2.8078 3.3004 3.3004 3.5809 3.5809 4.0977 4.0977 4.9794 4.9794 5.4181 5.4181 5.7983 5.7983 6.4720 6.4720 7.3139 7.3139 7.5672 7.5672 8.6100 8.6100 k = 0.1236-0.2839-0.5212 ( 2977 PWs) bands (ev): -7.5710 -7.5710 -6.8282 -6.8282 -6.3127 -6.3127 -3.1663 -3.1663 -1.6478 -1.6478 2.0284 2.0284 2.1605 2.1605 2.7486 2.7486 3.2348 3.2348 3.4983 3.4983 4.0581 4.0581 4.9781 4.9781 5.4099 5.4099 5.7957 5.7957 6.4942 6.4942 7.3316 7.3316 7.5743 7.5743 8.6514 8.6514 k = 0.1301-0.2988-0.5486 ( 2985 PWs) bands (ev): -7.5277 -7.5277 -6.8009 -6.8009 -6.2901 -6.2901 -3.1691 -3.1691 -1.7226 -1.7226 1.9426 1.9426 2.0642 2.0642 2.6998 2.6998 3.1678 3.1678 3.4189 3.4189 4.0161 4.0161 4.9710 4.9710 5.4039 5.4039 5.7727 5.7727 6.5290 6.5290 7.3529 7.3529 7.5827 7.5827 8.6939 8.6939 k = 0.1366-0.3138-0.5761 ( 2989 PWs) bands (ev): -7.4827 -7.4827 -6.7729 -6.7729 -6.2668 -6.2668 -3.1728 -3.1728 -1.8003 -1.8003 1.8562 1.8562 1.9693 1.9693 2.6607 2.6607 3.1001 3.1001 3.3427 3.3427 3.9717 3.9717 4.9574 4.9574 5.4001 5.4001 5.7331 5.7331 6.5738 6.5738 7.3776 7.3776 7.5932 7.5932 8.7380 8.7380 k = 0.1431-0.3287-0.6035 ( 2989 PWs) bands (ev): -7.4359 -7.4359 -6.7442 -6.7442 -6.2430 -6.2430 -3.1773 -3.1773 -1.8804 -1.8804 1.7699 1.7699 1.8762 1.8762 2.6302 2.6302 3.0327 3.0327 3.2698 3.2698 3.9250 3.9250 4.9373 4.9373 5.3986 5.3986 5.6812 5.6812 6.6252 6.6252 7.4051 7.4051 7.6069 7.6069 8.7839 8.7839 k = 0.1496-0.3436-0.6309 ( 2993 PWs) bands (ev): -7.3876 -7.3876 -6.7151 -6.7151 -6.2186 -6.2186 -3.1829 -3.1829 -1.9627 -1.9627 1.6842 1.6842 1.7850 1.7850 2.6071 2.6071 2.9665 2.9665 3.2003 3.2003 3.8759 3.8759 4.9107 4.9107 5.3989 5.3989 5.6209 5.6209 6.6804 6.6804 7.4349 7.4349 7.6243 7.6243 8.8315 8.8315 k = 0.1561-0.3586-0.6584 ( 2995 PWs) bands (ev): -7.3377 -7.3377 -6.6856 -6.6856 -6.1938 -6.1938 -3.1895 -3.1895 -2.0466 -2.0466 1.5996 1.5996 1.6962 1.6962 2.5897 2.5897 2.9028 2.9028 3.1344 3.1344 3.8248 3.8248 4.8778 4.8778 5.4009 5.4009 5.5549 5.5549 6.7374 6.7374 7.4665 7.4665 7.6461 7.6461 8.8807 8.8807 k = 0.1626-0.3735-0.6858 ( 2997 PWs) bands (ev): -7.2865 -7.2865 -6.6558 -6.6558 -6.1686 -6.1686 -3.1971 -3.1971 -2.1320 -2.1320 1.5169 1.5169 1.6097 1.6097 2.5758 2.5758 2.8428 2.8428 3.0726 3.0726 3.7715 3.7715 4.8391 4.8391 5.4040 5.4040 5.4855 5.4855 6.7947 6.7947 7.4996 7.4996 7.6726 7.6726 8.9315 8.9315 k = 0.1691-0.3885-0.7132 ( 2995 PWs) bands (ev): -7.2341 -7.2341 -6.6259 -6.6259 -6.1430 -6.1430 -3.2058 -3.2058 -2.2184 -2.2184 1.4365 1.4365 1.5258 1.5258 2.5618 2.5618 2.7893 2.7893 3.0155 3.0155 3.7165 3.7165 4.7951 4.7951 5.4036 5.4036 5.4182 5.4182 6.8513 6.8513 7.5339 7.5339 7.7038 7.7038 8.9838 8.9838 k = 0.1756-0.4034-0.7407 ( 2995 PWs) bands (ev): -7.1806 -7.1806 -6.5961 -6.5961 -6.1172 -6.1172 -3.2155 -3.2155 -2.3054 -2.3054 1.3588 1.3588 1.4447 1.4447 2.5421 2.5421 2.7465 2.7465 2.9640 2.9640 3.6597 3.6597 4.7466 4.7466 5.3400 5.3400 5.4139 5.4139 6.9066 6.9066 7.5695 7.5695 7.7393 7.7393 9.0375 9.0375 k = 0.1821-0.4184-0.7681 ( 2995 PWs) bands (ev): -7.1262 -7.1262 -6.5665 -6.5665 -6.0911 -6.0911 -3.2261 -3.2261 -2.3926 -2.3926 1.2843 1.2843 1.3664 1.3664 2.5105 2.5105 2.7197 2.7197 2.9188 2.9188 3.6015 3.6015 4.6940 4.6940 5.2678 5.2678 5.4182 5.4182 6.9601 6.9601 7.6066 7.6066 7.7784 7.7784 9.0925 9.0925 k = 0.1886-0.4333-0.7955 ( 2993 PWs) bands (ev): -7.0710 -7.0710 -6.5371 -6.5371 -6.0649 -6.0649 -3.2377 -3.2377 -2.4798 -2.4798 1.2132 1.2132 1.2912 1.2912 2.4648 2.4648 2.7096 2.7096 2.8809 2.8809 3.5421 3.5421 4.6381 4.6381 5.1963 5.1963 5.4224 5.4224 7.0114 7.0114 7.6453 7.6453 7.8206 7.8206 9.1487 9.1487 k = 0.1951-0.4482-0.8229 ( 2995 PWs) bands (ev): -7.0153 -7.0153 -6.5083 -6.5083 -6.0386 -6.0386 -3.2502 -3.2502 -2.5665 -2.5665 1.1459 1.1459 1.2193 1.2193 2.4084 2.4084 2.7117 2.7117 2.8509 2.8509 3.4818 3.4818 4.5796 4.5796 5.1261 5.1261 5.4262 5.4262 7.0604 7.0604 7.6858 7.6858 7.8651 7.8651 9.2060 9.2060 k = 0.2016-0.4632-0.8504 ( 2991 PWs) bands (ev): -6.9594 -6.9594 -6.4802 -6.4802 -6.0121 -6.0121 -3.2635 -3.2635 -2.6524 -2.6524 1.0823 1.0823 1.1509 1.1509 2.3452 2.3452 2.7208 2.7208 2.8296 2.8296 3.4209 3.4209 4.5189 4.5189 5.0580 5.0580 5.4293 5.4293 7.1067 7.1067 7.7280 7.7280 7.9111 7.9111 9.2643 9.2643 k = 0.2081-0.4781-0.8778 ( 2995 PWs) bands (ev): -6.9035 -6.9035 -6.4528 -6.4528 -5.9855 -5.9855 -3.2776 -3.2776 -2.7372 -2.7372 1.0227 1.0227 1.0865 1.0865 2.2778 2.2778 2.7323 2.7323 2.8181 2.8181 3.3599 3.3599 4.4566 4.4566 4.9925 4.9925 5.4315 5.4315 7.1503 7.1503 7.7716 7.7716 7.9580 7.9580 9.3235 9.3235 k = 0.2146-0.4931-0.9052 ( 3005 PWs) bands (ev): -6.8478 -6.8478 -6.4265 -6.4265 -5.9588 -5.9588 -3.2923 -3.2923 -2.8205 -2.8205 0.9668 0.9668 1.0265 1.0265 2.2077 2.2077 2.7430 2.7430 2.8173 2.8173 3.2992 3.2992 4.3934 4.3934 4.9303 4.9303 5.4328 5.4328 7.1911 7.1911 7.8163 7.8163 8.0053 8.0053 9.3834 9.3834 k = 0.2211-0.5080-0.9327 ( 2999 PWs) bands (ev): -6.7927 -6.7927 -6.4013 -6.4013 -5.9320 -5.9320 -3.3076 -3.3076 -2.9018 -2.9018 0.9146 0.9146 0.9715 0.9715 2.1359 2.1359 2.7518 2.7518 2.8262 2.8262 3.2395 3.2395 4.3297 4.3297 4.8719 4.8719 5.4329 5.4329 7.2288 7.2288 7.8617 7.8617 8.0525 8.0525 9.4439 9.4439 k = 0.2276-0.5229-0.9601 ( 3011 PWs) bands (ev): -6.7386 -6.7386 -6.3773 -6.3773 -5.9051 -5.9051 -3.3233 -3.3233 -2.9810 -2.9810 0.8656 0.8656 0.9222 0.9222 2.0630 2.0630 2.7603 2.7603 2.8408 2.8408 3.1818 3.1818 4.2661 4.2661 4.8179 4.8179 5.4320 5.4320 7.2634 7.2634 7.9068 7.9068 8.0990 8.0990 9.5046 9.5046 k = 0.2342-0.5379-0.9875 ( 3011 PWs) bands (ev): -6.6858 -6.6858 -6.3548 -6.3548 -5.8780 -5.8780 -3.3394 -3.3394 -3.0576 -3.0576 0.8198 0.8198 0.8790 0.8790 1.9895 1.9895 2.7704 2.7704 2.8566 2.8566 3.1279 3.1279 4.2030 4.2030 4.7692 4.7692 5.4299 5.4299 7.2948 7.2948 7.9511 7.9511 8.1446 8.1446 9.5654 9.5654 k = 0.2407-0.5528-1.0150 ( 3007 PWs) bands (ev): -6.6347 -6.6347 -6.3338 -6.3338 -5.8508 -5.8508 -3.3559 -3.3559 -3.1311 -3.1311 0.7772 0.7772 0.8423 0.8423 1.9158 1.9158 2.7817 2.7817 2.8692 2.8692 3.0809 3.0809 4.1411 4.1411 4.7263 4.7263 5.4266 5.4266 7.3229 7.3229 7.9934 7.9934 8.1887 8.1887 9.6257 9.6257 k = 0.2472-0.5678-1.0424 ( 3003 PWs) bands (ev): -6.5857 -6.5857 -6.3145 -6.3145 -5.8234 -5.8234 -3.3727 -3.3727 -3.2012 -3.2012 0.7381 0.7381 0.8118 0.8118 1.8421 1.8421 2.7917 2.7917 2.8749 2.8749 3.0460 3.0460 4.0810 4.0810 4.6899 4.6899 5.4221 5.4221 7.3477 7.3477 8.0327 8.0327 8.2311 8.2311 9.6847 9.6847 k = 0.2537-0.5827-1.0698 ( 3001 PWs) bands (ev): -6.5391 -6.5391 -6.2970 -6.2970 -5.7960 -5.7960 -3.3897 -3.3897 -3.2674 -3.2674 0.7031 0.7031 0.7875 0.7875 1.7688 1.7688 2.7920 2.7920 2.8754 2.8754 3.0283 3.0283 4.0236 4.0236 4.6608 4.6608 5.4166 5.4166 7.3691 7.3691 8.0679 8.0679 8.2710 8.2710 9.7411 9.7411 k = 0.2602-0.5976-1.0973 ( 3003 PWs) bands (ev): -6.4954 -6.4954 -6.2813 -6.2813 -5.7685 -5.7685 -3.4072 -3.4072 -3.3290 -3.3290 0.6725 0.6725 0.7690 0.7690 1.6961 1.6961 2.7722 2.7722 2.8815 2.8815 3.0261 3.0261 3.9697 3.9697 4.6393 4.6393 5.4101 5.4101 7.3871 7.3871 8.0980 8.0980 8.3078 8.3078 9.7930 9.7930 k = 0.2667-0.6126-1.1247 ( 3005 PWs) bands (ev): -6.4549 -6.4549 -6.2676 -6.2676 -5.7413 -5.7413 -3.4259 -3.4259 -3.3846 -3.3846 0.6467 0.6467 0.7563 0.7563 1.6242 1.6242 2.7355 2.7355 2.8950 2.8950 3.0327 3.0327 3.9206 3.9206 4.6260 4.6260 5.4026 5.4026 7.4018 7.4018 8.1222 8.1222 8.3405 8.3405 9.8373 9.8373 k = 0.2732-0.6275-1.1521 ( 3003 PWs) bands (ev): -6.4178 -6.4178 -6.2559 -6.2559 -5.7144 -5.7144 -3.4519 -3.4519 -3.4278 -3.4278 0.6261 0.6261 0.7490 0.7490 1.5533 1.5533 2.6911 2.6911 2.9098 2.9098 3.0431 3.0431 3.8777 3.8777 4.6212 4.6212 5.3944 5.3944 7.4131 7.4131 8.1400 8.1400 8.3676 8.3676 9.8712 9.8712 k = 0.2797-0.6425-1.1796 ( 2999 PWs) bands (ev): -6.3842 -6.3842 -6.2462 -6.2462 -5.6884 -5.6884 -3.4916 -3.4916 -3.4516 -3.4516 0.6107 0.6107 0.7470 0.7470 1.4836 1.4836 2.6440 2.6440 2.9216 2.9216 3.0547 3.0547 3.8431 3.8431 4.6247 4.6247 5.3854 5.3854 7.4211 7.4211 8.1509 8.1509 8.3878 8.3878 9.8941 9.8941 k = 0.2862-0.6574-1.2070 ( 2997 PWs) bands (ev): -6.3543 -6.3543 -6.2384 -6.2384 -5.6636 -5.6636 -3.5306 -3.5306 -3.4699 -3.4699 0.6009 0.6009 0.7501 0.7501 1.4153 1.4153 2.5966 2.5966 2.9279 2.9279 3.0656 3.0656 3.8187 3.8187 4.6365 4.6365 5.3760 5.3760 7.4259 7.4259 8.1550 8.1550 8.3993 8.3993 9.9101 9.9101 k = 0.2927-0.6724-1.2344 ( 2995 PWs) bands (ev): -6.3281 -6.3281 -6.2327 -6.2327 -5.6406 -5.6406 -3.5640 -3.5640 -3.4872 -3.4872 0.5965 0.5965 0.7582 0.7582 1.3486 1.3486 2.5500 2.5500 2.9278 2.9278 3.0736 3.0736 3.8068 3.8068 4.6559 4.6559 5.3663 5.3663 7.4275 7.4275 8.1522 8.1522 8.4008 8.4008 9.9244 9.9244 k = 0.2992-0.6873-1.2619 ( 2997 PWs) bands (ev): -6.3055 -6.3055 -6.2289 -6.2289 -5.6198 -5.6198 -3.5907 -3.5907 -3.5042 -3.5042 0.5976 0.5976 0.7710 0.7710 1.2839 1.2839 2.5049 2.5049 2.9215 2.9215 3.0765 3.0765 3.8090 3.8090 4.6825 4.6825 5.3565 5.3565 7.4262 7.4262 8.1429 8.1429 8.3912 8.3912 9.9414 9.9414 k = 0.3057-0.7022-1.2893 ( 2999 PWs) bands (ev): -6.2864 -6.2864 -6.2270 -6.2270 -5.6019 -5.6019 -3.6101 -3.6101 -3.5210 -3.5210 0.6040 0.6040 0.7883 0.7883 1.2215 1.2215 2.4617 2.4617 2.9097 2.9097 3.0731 3.0731 3.8261 3.8261 4.7153 4.7153 5.3469 5.3469 7.4220 7.4220 8.1273 8.1273 8.3698 8.3698 9.9633 9.9633 k = 0.3122-0.7172-1.3167 ( 2997 PWs) bands (ev): -6.2706 -6.2706 -6.2268 -6.2268 -5.5874 -5.5874 -3.6221 -3.6221 -3.5376 -3.5376 0.6153 0.6153 0.8099 0.8099 1.1620 1.1620 2.4206 2.4206 2.8932 2.8932 3.0636 3.0636 3.8572 3.8572 4.7533 4.7533 5.3379 5.3379 7.4150 7.4150 8.1057 8.1057 8.3370 8.3370 9.9910 9.9910 k = 0.3187-0.7321-1.3442 ( 2997 PWs) bands (ev): -6.2579 -6.2579 -6.2282 -6.2282 -5.5765 -5.5765 -3.6265 -3.6265 -3.5541 -3.5541 0.6309 0.6309 0.8352 0.8352 1.1062 1.1062 2.3818 2.3818 2.8729 2.8729 3.0491 3.0491 3.9008 3.9008 4.7956 4.7956 5.3297 5.3297 7.4054 7.4054 8.0783 8.0783 8.2934 8.2934 10.0240 10.0240 k = 0.3252-0.7471-1.3716 ( 3001 PWs) bands (ev): -6.2482 -6.2482 -6.2310 -6.2310 -5.5696 -5.5696 -3.6236 -3.6236 -3.5701 -3.5701 0.6494 0.6494 0.8637 0.8637 1.0559 1.0559 2.3455 2.3455 2.8494 2.8494 3.0315 3.0315 3.9545 3.9545 4.8409 4.8409 5.3230 5.3230 7.3933 7.3933 8.0452 8.0452 8.2405 8.2405 10.0609 10.0609 k = 0.3317-0.7620-1.3990 ( 2997 PWs) bands (ev): -6.2425 -6.2425 -6.2338 -6.2338 -5.5668 -5.5668 -3.6152 -3.6152 -3.5843 -3.5843 0.6684 0.6684 0.8937 0.8937 1.0147 1.0147 2.3116 2.3116 2.8234 2.8234 3.0128 3.0128 4.0159 4.0159 4.8881 4.8881 5.3182 5.3182 7.3789 7.3789 8.0058 8.0058 8.1806 8.1806 10.0997 10.0997 k = 0.3382-0.7769-1.4264 ( 2999 PWs) bands (ev): -6.2444 -6.2444 -6.2326 -6.2326 -5.5680 -5.5680 -3.6129 -3.6129 -3.5855 -3.5855 0.6836 0.6836 0.9202 0.9202 0.9919 0.9919 2.2801 2.2801 2.7957 2.7957 2.9947 2.9947 4.0827 4.0827 4.9360 4.9360 5.3161 5.3161 7.3624 7.3624 7.9586 7.9586 8.1171 8.1171 10.1374 10.1374 k = 0.6618-0.6728-1.3646 ( 2999 PWs) bands (ev): -6.2444 -6.2444 -6.2326 -6.2326 -5.5680 -5.5680 -3.6129 -3.6129 -3.5855 -3.5855 0.6836 0.6836 0.9202 0.9202 0.9919 0.9919 2.2801 2.2801 2.7957 2.7957 2.9947 2.9947 4.0827 4.0827 4.9360 4.9360 5.3161 5.3161 7.3624 7.3624 7.9586 7.9586 8.1171 8.1171 10.1374 10.1374 k = 0.6553-0.6418-1.3646 ( 3003 PWs) bands (ev): -6.2507 -6.2507 -6.2302 -6.2302 -5.5730 -5.5730 -3.6255 -3.6255 -3.5653 -3.5653 0.6885 0.6885 0.9337 0.9337 1.0025 1.0025 2.2511 2.2511 2.7670 2.7670 2.9788 2.9788 4.1524 4.1524 4.9831 4.9831 5.3174 5.3174 7.3438 7.3438 7.9016 7.9016 8.0547 8.0547 10.1698 10.1698 k = 0.6488-0.6107-1.3646 ( 2997 PWs) bands (ev): -6.2586 -6.2586 -6.2289 -6.2289 -5.5815 -5.5815 -3.6412 -3.6412 -3.5362 -3.5362 0.6780 0.6780 0.9481 0.9481 1.0372 1.0372 2.2242 2.2242 2.7381 2.7381 2.9659 2.9659 4.2230 4.2230 5.0284 5.0284 5.3232 5.3232 7.3234 7.3234 7.8325 7.8325 7.9973 7.9973 10.1916 10.1916 k = 0.6424-0.5796-1.3646 ( 2997 PWs) bands (ev): -6.2675 -6.2675 -6.2291 -6.2291 -5.5930 -5.5930 -3.6574 -3.6574 -3.5015 -3.5015 0.6536 0.6536 0.9764 0.9764 1.0809 1.0809 2.1994 2.1994 2.7097 2.7097 2.9571 2.9571 4.2926 4.2926 5.0707 5.0707 5.3343 5.3343 7.3008 7.3008 7.7522 7.7522 7.9462 7.9462 10.1981 10.1981 k = 0.6359-0.5485-1.3646 ( 3005 PWs) bands (ev): -6.2772 -6.2772 -6.2306 -6.2306 -5.6071 -5.6071 -3.6738 -3.6738 -3.4625 -3.4625 0.6207 0.6207 1.0167 1.0167 1.1296 1.1296 2.1763 2.1763 2.6826 2.6826 2.9528 2.9528 4.3589 4.3589 5.1088 5.1088 5.3518 5.3518 7.2760 7.2760 7.6641 7.6641 7.9006 7.9006 10.1882 10.1882 k = 0.6294-0.5174-1.3646 ( 2997 PWs) bands (ev): -6.2876 -6.2876 -6.2331 -6.2331 -5.6233 -5.6233 -3.6901 -3.6901 -3.4199 -3.4199 0.5836 0.5836 1.0646 1.0646 1.1825 1.1825 2.1548 2.1548 2.6576 2.6576 2.9538 2.9538 4.4198 4.4198 5.1417 5.1417 5.3763 5.3763 7.2481 7.2481 7.5726 7.5726 7.8593 7.8593 10.1645 10.1645 k = 0.6230-0.4864-1.3646 ( 2991 PWs) bands (ev): -6.2983 -6.2983 -6.2366 -6.2366 -5.6412 -5.6412 -3.7062 -3.7062 -3.3747 -3.3747 0.5452 0.5452 1.1166 1.1166 1.2393 1.2393 2.1347 2.1347 2.6356 2.6356 2.9603 2.9603 4.4736 4.4736 5.1686 5.1686 5.4082 5.4082 7.2151 7.2151 7.4828 7.4828 7.8217 7.8217 10.1297 10.1297 k = 0.6165-0.4553-1.3646 ( 2993 PWs) bands (ev): -6.3094 -6.3094 -6.2409 -6.2409 -5.6603 -5.6603 -3.7221 -3.7221 -3.3276 -3.3276 0.5067 0.5067 1.1702 1.1702 1.3001 1.3001 2.1158 2.1158 2.6174 2.6174 2.9726 2.9726 4.5188 4.5188 5.1882 5.1882 5.4472 5.4472 7.1731 7.1731 7.4017 7.4017 7.7875 7.7875 10.0859 10.0859 k = 0.6100-0.4242-1.3646 ( 2995 PWs) bands (ev): -6.3207 -6.3207 -6.2458 -6.2458 -5.6802 -5.6802 -3.7377 -3.7377 -3.2794 -3.2794 0.4690 0.4690 1.2238 1.2238 1.3646 1.3646 2.0979 2.0979 2.6039 2.6039 2.9910 2.9910 4.5547 4.5547 5.1994 5.1994 5.4920 5.4920 7.1177 7.1177 7.3369 7.3369 7.7567 7.7567 10.0334 10.0334 k = 0.6035-0.3931-1.3646 ( 2995 PWs) bands (ev): -6.3320 -6.3320 -6.2511 -6.2511 -5.7006 -5.7006 -3.7528 -3.7528 -3.2307 -3.2307 0.4327 0.4327 1.2763 1.2763 1.4321 1.4321 2.0810 2.0810 2.5963 2.5963 3.0154 3.0154 4.5813 4.5813 5.2011 5.2011 5.5404 5.5404 7.0493 7.0493 7.2913 7.2913 7.7296 7.7296 9.9708 9.9708 k = 0.5971-0.3621-1.3646 ( 2997 PWs) bands (ev): -6.3432 -6.3432 -6.2568 -6.2568 -5.7210 -5.7210 -3.7676 -3.7676 -3.1822 -3.1822 0.3979 0.3979 1.3269 1.3269 1.5013 1.5013 2.0650 2.0650 2.5956 2.5956 3.0458 3.0458 4.5993 4.5993 5.1923 5.1923 5.5882 5.5882 6.9765 6.9765 7.2608 7.2608 7.7061 7.7061 9.8924 9.8924 k = 0.5906-0.3310-1.3646 ( 2995 PWs) bands (ev): -6.3542 -6.3542 -6.2627 -6.2627 -5.7412 -5.7412 -3.7817 -3.7817 -3.1346 -3.1346 0.3650 0.3650 1.3754 1.3754 1.5705 1.5705 2.0502 2.0502 2.6030 2.6030 3.0819 3.0819 4.6094 4.6094 5.1728 5.1728 5.6299 5.6299 6.9095 6.9095 7.2403 7.2403 7.6864 7.6864 9.7917 9.7917 k = 0.5841-0.2999-1.3646 ( 2993 PWs) bands (ev): -6.3649 -6.3649 -6.2686 -6.2686 -5.7610 -5.7610 -3.7953 -3.7953 -3.0882 -3.0882 0.3339 0.3339 1.4213 1.4213 1.6380 1.6380 2.0370 2.0370 2.6199 2.6199 3.1235 3.1235 4.6126 4.6126 5.1427 5.1427 5.6587 5.6587 6.8577 6.8577 7.2262 7.2262 7.6704 7.6704 9.6755 9.6755 k = 0.5777-0.2688-1.3646 ( 3001 PWs) bands (ev): -6.3752 -6.3752 -6.2745 -6.2745 -5.7800 -5.7800 -3.8081 -3.8081 -3.0436 -3.0436 0.3050 0.3050 1.4644 1.4644 1.7013 1.7013 2.0259 2.0259 2.6473 2.6473 3.1701 3.1701 4.6094 4.6094 5.1025 5.1025 5.6681 5.6681 6.8288 6.8288 7.2168 7.2168 7.6579 7.6579 9.5570 9.5570 k = 0.5712-0.2377-1.3646 ( 2995 PWs) bands (ev): -6.3850 -6.3850 -6.2803 -6.2803 -5.7981 -5.7981 -3.8202 -3.8202 -3.0012 -3.0012 0.2781 0.2781 1.5041 1.5041 1.7583 1.7583 2.0182 2.0182 2.6862 2.6862 3.2213 3.2213 4.6003 4.6003 5.0534 5.0534 5.6541 5.6541 6.8269 6.8269 7.2111 7.2111 7.6487 7.6487 9.4432 9.4432 k = 0.5647-0.2067-1.3646 ( 3001 PWs) bands (ev): -6.3943 -6.3943 -6.2859 -6.2859 -5.8151 -5.8151 -3.8315 -3.8315 -2.9615 -2.9615 0.2535 0.2535 1.5403 1.5403 1.8059 1.8059 2.0159 2.0159 2.7368 2.7368 3.2765 3.2765 4.5851 4.5851 4.9966 4.9966 5.6169 5.6169 6.8513 6.8513 7.2086 7.2086 7.6425 7.6425 9.3371 9.3371 k = 0.5582-0.1756-1.3646 ( 3005 PWs) bands (ev): -6.4028 -6.4028 -6.2912 -6.2912 -5.8309 -5.8309 -3.8419 -3.8419 -2.9246 -2.9246 0.2311 0.2311 1.5724 1.5724 1.8412 1.8412 2.0218 2.0218 2.7986 2.7986 3.3351 3.3351 4.5635 4.5635 4.9337 4.9337 5.5613 5.5613 6.8967 6.8967 7.2097 7.2097 7.6391 7.6391 9.2403 9.2403 k = 0.5518-0.1445-1.3646 ( 2999 PWs) bands (ev): -6.4107 -6.4107 -6.2961 -6.2961 -5.8454 -5.8454 -3.8513 -3.8513 -2.8909 -2.8909 0.2109 0.2109 1.6004 1.6004 1.8623 1.8623 2.0376 2.0376 2.8703 2.8703 3.3967 3.3967 4.5347 4.5347 4.8664 4.8664 5.4941 5.4941 6.9544 6.9544 7.2157 7.2157 7.6384 7.6384 9.1538 9.1538 k = 0.5453-0.1134-1.3646 ( 2999 PWs) bands (ev): -6.4178 -6.4178 -6.3006 -6.3006 -5.8583 -5.8583 -3.8598 -3.8598 -2.8607 -2.8607 0.1931 0.1931 1.6242 1.6242 1.8715 1.8715 2.0614 2.0614 2.9501 2.9501 3.4608 3.4608 4.4975 4.4975 4.7967 4.7967 5.4223 5.4223 7.0138 7.0138 7.2300 7.2300 7.6409 7.6409 9.0780 9.0780 k = 0.5388-0.0824-1.3646 ( 2993 PWs) bands (ev): -6.4240 -6.4240 -6.3046 -6.3046 -5.8697 -5.8697 -3.8672 -3.8672 -2.8341 -2.8341 0.1776 0.1776 1.6438 1.6438 1.8734 1.8734 2.0889 2.0889 3.0351 3.0351 3.5268 3.5268 4.4511 4.4511 4.7263 4.7263 5.3519 5.3519 7.0627 7.0627 7.2574 7.2574 7.6476 7.6476 9.0133 9.0133 k = 0.5324-0.0513-1.3646 ( 2995 PWs) bands (ev): -6.4294 -6.4294 -6.3081 -6.3081 -5.8795 -5.8795 -3.8736 -3.8736 -2.8114 -2.8114 0.1645 0.1645 1.6597 1.6597 1.8715 1.8715 2.1164 2.1164 3.1222 3.1222 3.5945 3.5945 4.3950 4.3950 4.6575 4.6575 5.2879 5.2879 7.0941 7.0941 7.2981 7.2981 7.6600 7.6600 8.9595 8.9595 k = 0.5259-0.0202-1.3646 ( 3003 PWs) bands (ev): -6.4338 -6.4338 -6.3110 -6.3110 -5.8876 -5.8876 -3.8788 -3.8788 -2.7926 -2.7926 0.1537 0.1537 1.6721 1.6721 1.8683 1.8683 2.1414 2.1414 3.2072 3.2072 3.6635 3.6635 4.3299 4.3299 4.5926 4.5926 5.2337 5.2337 7.1108 7.1108 7.3425 7.3425 7.6798 7.6798 8.9165 8.9165 k = 0.5194 0.0109-1.3646 ( 3003 PWs) bands (ev): -6.4373 -6.4373 -6.3133 -6.3133 -5.8939 -5.8939 -3.8829 -3.8829 -2.7779 -2.7779 0.1453 0.1453 1.6813 1.6813 1.8649 1.8649 2.1624 2.1624 3.2848 3.2848 3.7334 3.7334 4.2578 4.2578 4.5346 4.5346 5.1913 5.1913 7.1191 7.1191 7.3797 7.3797 7.7066 7.7066 8.8840 8.8840 k = 0.5129 0.0420-1.3646 ( 3005 PWs) bands (ev): -6.4398 -6.4398 -6.3149 -6.3149 -5.8984 -5.8984 -3.8859 -3.8859 -2.7673 -2.7673 0.1393 0.1393 1.6877 1.6877 1.8621 1.8621 2.1782 2.1782 3.3486 3.3486 3.8031 3.8031 4.1827 4.1827 4.4879 4.4879 5.1612 5.1612 7.1232 7.1232 7.4049 7.4049 7.7352 7.7352 8.8616 8.8616 k = 0.5065 0.0730-1.3646 ( 3004 PWs) bands (ev): -6.4413 -6.4413 -6.3159 -6.3159 -5.9012 -5.9012 -3.8876 -3.8876 -2.7610 -2.7610 0.1357 0.1357 1.6914 1.6914 1.8603 1.8603 2.1880 2.1880 3.3911 3.3911 3.8668 3.8668 4.1138 4.1138 4.4571 4.4571 5.1433 5.1433 7.1251 7.1251 7.4186 7.4186 7.7575 7.7575 8.8485 8.8485 k = 0.5000 0.1041-1.3646 ( 3000 PWs) bands (ev): -6.4418 -6.4418 -6.3162 -6.3162 -5.9021 -5.9021 -3.8882 -3.8882 -2.7588 -2.7588 0.1345 0.1345 1.6926 1.6926 1.8597 1.8597 2.1913 2.1913 3.4061 3.4061 3.8992 3.8992 4.0792 4.0792 4.4462 4.4462 5.1374 5.1374 7.1257 7.1257 7.4229 7.4229 7.7660 7.7660 8.8443 8.8443 k = 0.5000 0.1041-1.3646 ( 3000 PWs) bands (ev): -6.4418 -6.4418 -6.3162 -6.3162 -5.9021 -5.9021 -3.8882 -3.8882 -2.7588 -2.7588 0.1345 0.1345 1.6926 1.6926 1.8597 1.8597 2.1913 2.1913 3.4061 3.4061 3.8992 3.8992 4.0792 4.0792 4.4462 4.4462 5.1374 5.1374 7.1257 7.1257 7.4229 7.4229 7.7660 7.7660 8.8443 8.8443 k = 0.5270 0.1097-1.3543 ( 3002 PWs) bands (ev): -6.4417 -6.4417 -6.3167 -6.3167 -5.9021 -5.9021 -3.8876 -3.8876 -2.7593 -2.7593 0.1339 0.1339 1.6933 1.6933 1.8627 1.8627 2.1921 2.1921 3.4028 3.4028 3.8840 3.8840 4.0901 4.0901 4.4527 4.4527 5.1350 5.1350 7.1308 7.1308 7.4196 7.4196 7.7609 7.7609 8.8423 8.8423 k = 0.5539 0.1153-1.3440 ( 2998 PWs) bands (ev): -6.4413 -6.4413 -6.3181 -6.3181 -5.9021 -5.9021 -3.8857 -3.8857 -2.7608 -2.7608 0.1322 0.1322 1.6953 1.6953 1.8717 1.8717 2.1946 2.1946 3.3929 3.3929 3.8464 3.8464 4.1151 4.1151 4.4710 4.4710 5.1283 5.1283 7.1451 7.1451 7.4107 7.4107 7.7461 7.7461 8.8374 8.8374 k = 0.5809 0.1210-1.3337 ( 2997 PWs) bands (ev): -6.4408 -6.4408 -6.3203 -6.3203 -5.9020 -5.9020 -3.8827 -3.8827 -2.7632 -2.7632 0.1293 0.1293 1.6990 1.6990 1.8862 1.8862 2.1988 2.1988 3.3771 3.3771 3.7980 3.7980 4.1441 4.1441 4.4978 4.4978 5.1194 5.1194 7.1653 7.1653 7.3992 7.3992 7.7222 7.7222 8.8322 8.8322 k = 0.6079 0.1266-1.3234 ( 2997 PWs) bands (ev): -6.4400 -6.4400 -6.3234 -6.3234 -5.9019 -5.9019 -3.8785 -3.8785 -2.7664 -2.7664 0.1255 0.1255 1.7045 1.7045 1.9055 1.9055 2.2047 2.2047 3.3560 3.3560 3.7450 3.7450 4.1727 4.1727 4.5288 4.5288 5.1112 5.1112 7.1838 7.1838 7.3919 7.3919 7.6905 7.6905 8.8290 8.8290 k = 0.6348 0.1322-1.3131 ( 2989 PWs) bands (ev): -6.4391 -6.4391 -6.3273 -6.3273 -5.9017 -5.9017 -3.8734 -3.8734 -2.7702 -2.7702 0.1207 0.1207 1.7121 1.7121 1.9290 1.9290 2.2123 2.2123 3.3305 3.3305 3.6908 3.6908 4.1985 4.1985 4.5592 4.5592 5.1081 5.1081 7.1883 7.1883 7.4002 7.4002 7.6529 7.6529 8.8293 8.8293 k = 0.6618 0.1378-1.3028 ( 2990 PWs) bands (ev): -6.4381 -6.4381 -6.3319 -6.3319 -5.9015 -5.9015 -3.8675 -3.8675 -2.7745 -2.7745 0.1153 0.1153 1.7217 1.7217 1.9560 1.9560 2.2217 2.2217 3.3013 3.3013 3.6373 3.6373 4.2197 4.2197 4.5847 4.5847 5.1141 5.1141 7.1711 7.1711 7.4296 7.4296 7.6129 7.6129 8.8339 8.8339 k = 0.6618 0.1378-1.3028 ( 2990 PWs) bands (ev): -6.4381 -6.4381 -6.3319 -6.3319 -5.9015 -5.9015 -3.8675 -3.8675 -2.7745 -2.7745 0.1153 0.1153 1.7217 1.7217 1.9560 1.9560 2.2217 2.2217 3.3013 3.3013 3.6373 3.6373 4.2197 4.2197 4.5847 4.5847 5.1141 5.1141 7.1711 7.1711 7.4296 7.4296 7.6129 7.6129 8.8339 8.8339 k = 0.6580 0.1370-1.2710 ( 2985 PWs) bands (ev): -6.4438 -6.4438 -6.3477 -6.3477 -5.9014 -5.9014 -3.8493 -3.8493 -2.7743 -2.7743 0.1326 0.1326 1.7211 1.7211 1.9481 1.9481 2.2317 2.2317 3.2978 3.2978 3.6296 3.6296 4.2400 4.2400 4.6039 4.6039 5.1430 5.1430 7.1553 7.1553 7.3939 7.3939 7.6043 7.6043 8.8423 8.8423 k = 0.6543 0.1362-1.2393 ( 2989 PWs) bands (ev): -6.4550 -6.4550 -6.3689 -6.3689 -5.9011 -5.9011 -3.8237 -3.8237 -2.7715 -2.7715 0.1541 0.1541 1.7211 1.7211 1.9492 1.9492 2.2453 2.2453 3.2958 3.2958 3.6232 3.6232 4.2591 4.2591 4.6224 4.6224 5.1742 5.1742 7.1389 7.1389 7.3650 7.3650 7.5971 7.5971 8.8541 8.8541 k = 0.6505 0.1354-1.2075 ( 2993 PWs) bands (ev): -6.4716 -6.4716 -6.3952 -6.3952 -5.9007 -5.9007 -3.7915 -3.7915 -2.7657 -2.7657 0.1796 0.1796 1.7226 1.7226 1.9583 1.9583 2.2624 2.2624 3.2952 3.2952 3.6183 3.6183 4.2772 4.2772 4.6398 4.6398 5.2070 5.2070 7.1224 7.1224 7.3432 7.3432 7.5911 7.5911 8.8691 8.8691 k = 0.6467 0.1347-1.1758 ( 2993 PWs) bands (ev): -6.4936 -6.4936 -6.4253 -6.4253 -5.9005 -5.9005 -3.7538 -3.7538 -2.7566 -2.7566 0.2089 0.2089 1.7271 1.7271 1.9743 1.9743 2.2830 2.2830 3.2959 3.2959 3.6151 3.6151 4.2946 4.2946 4.6556 4.6556 5.2408 5.2408 7.1069 7.1069 7.3282 7.3282 7.5861 7.5861 8.8871 8.8871 k = 0.6430 0.1339-1.1441 ( 2986 PWs) bands (ev): -6.5216 -6.5216 -6.4577 -6.4577 -5.9006 -5.9006 -3.7117 -3.7117 -2.7440 -2.7440 0.2420 0.2420 1.7356 1.7356 1.9960 1.9960 2.3072 2.3072 3.2979 3.2979 3.6138 3.6138 4.3113 4.3113 4.6696 4.6696 5.2750 5.2750 7.0932 7.0932 7.3194 7.3194 7.5821 7.5821 8.9079 8.9079 k = 0.6392 0.1331-1.1123 ( 2994 PWs) bands (ev): -6.5562 -6.5562 -6.4905 -6.4905 -5.9015 -5.9015 -3.6666 -3.6666 -2.7273 -2.7273 0.2787 0.2787 1.7488 1.7488 2.0226 2.0226 2.3350 2.3350 3.3012 3.3012 3.6144 3.6144 4.3275 4.3275 4.6817 4.6817 5.3091 5.3091 7.0819 7.0819 7.3164 7.3164 7.5794 7.5794 8.9311 8.9311 k = 0.6354 0.1323-1.0806 ( 2994 PWs) bands (ev): -6.5973 -6.5973 -6.5228 -6.5228 -5.9033 -5.9033 -3.6197 -3.6197 -2.7061 -2.7061 0.3190 0.3190 1.7673 1.7673 2.0532 2.0532 2.3664 2.3664 3.3058 3.3058 3.6170 3.6170 4.3431 4.3431 4.6917 4.6917 5.3427 5.3427 7.0730 7.0730 7.3188 7.3188 7.5782 7.5782 8.9560 8.9560 k = 0.6317 0.1315-1.0489 ( 2990 PWs) bands (ev): -6.6436 -6.6436 -6.5547 -6.5547 -5.9062 -5.9062 -3.5726 -3.5726 -2.6798 -2.6798 0.3629 0.3629 1.7914 1.7914 2.0876 2.0876 2.4014 2.4014 3.3116 3.3116 3.6218 3.6218 4.3581 4.3581 4.6998 4.6998 5.3758 5.3758 7.0661 7.0661 7.3259 7.3259 7.5791 7.5791 8.9817 8.9817 k = 0.6279 0.1307-1.0171 ( 2990 PWs) bands (ev): -6.6938 -6.6938 -6.5867 -6.5867 -5.9104 -5.9104 -3.5266 -3.5266 -2.6477 -2.6477 0.4105 0.4105 1.8211 1.8211 2.1252 2.1252 2.4399 2.4399 3.3188 3.3188 3.6288 3.6288 4.3725 4.3725 4.7061 4.7061 5.4082 5.4082 7.0605 7.0605 7.3371 7.3371 7.5830 7.5830 9.0068 9.0068 k = 0.6242 0.1300-0.9854 ( 2992 PWs) bands (ev): -6.7466 -6.7466 -6.6191 -6.6191 -5.9160 -5.9160 -3.4831 -3.4831 -2.6093 -2.6093 0.4617 0.4617 1.8563 1.8563 2.1658 2.1658 2.4818 2.4818 3.3273 3.3273 3.6379 3.6379 4.3860 4.3860 4.7110 4.7110 5.4403 5.4403 7.0553 7.0553 7.3509 7.3509 7.5911 7.5911 9.0291 9.0291 k = 0.6204 0.1292-0.9537 ( 2988 PWs) bands (ev): -6.8011 -6.8011 -6.6521 -6.6521 -5.9229 -5.9229 -3.4432 -3.4432 -2.5642 -2.5642 0.5168 0.5168 1.8967 1.8967 2.2095 2.2095 2.5271 2.5271 3.3372 3.3372 3.6491 3.6491 4.3985 4.3985 4.7149 4.7149 5.4722 5.4722 7.0498 7.0498 7.3652 7.3652 7.6054 7.6054 9.0459 9.0459 k = 0.6166 0.1284-0.9219 ( 2992 PWs) bands (ev): -6.8567 -6.8567 -6.6856 -6.6856 -5.9311 -5.9311 -3.4077 -3.4077 -2.5123 -2.5123 0.5759 0.5759 1.9417 1.9417 2.2561 2.2561 2.5754 2.5754 3.3487 3.3487 3.6623 3.6623 4.4098 4.4098 4.7185 4.7185 5.5042 5.5042 7.0433 7.0433 7.3775 7.3775 7.6273 7.6273 9.0549 9.0549 k = 0.6129 0.1276-0.8902 ( 2992 PWs) bands (ev): -6.9128 -6.9128 -6.7195 -6.7195 -5.9405 -5.9405 -3.3772 -3.3772 -2.4537 -2.4537 0.6391 0.6391 1.9911 1.9911 2.3057 2.3057 2.6264 2.6264 3.3617 3.3617 3.6774 3.6774 4.4197 4.4197 4.7224 4.7224 5.5365 5.5365 7.0353 7.0353 7.3859 7.3859 7.6578 7.6578 9.0547 9.0547 k = 0.6091 0.1268-0.8585 ( 2994 PWs) bands (ev): -6.9690 -6.9690 -6.7537 -6.7537 -5.9512 -5.9512 -3.3519 -3.3519 -2.3887 -2.3887 0.7066 0.7066 2.0441 2.0441 2.3583 2.3583 2.6799 2.6799 3.3765 3.3765 3.6944 3.6944 4.4283 4.4283 4.7272 4.7272 5.5693 5.5693 7.0257 7.0257 7.3893 7.3893 7.6965 7.6965 9.0457 9.0457 k = 0.6053 0.1260-0.8267 ( 2994 PWs) bands (ev): -7.0249 -7.0249 -6.7880 -6.7880 -5.9628 -5.9628 -3.3315 -3.3315 -2.3182 -2.3182 0.7785 0.7785 2.1001 2.1001 2.4142 2.4142 2.7353 2.7353 3.3933 3.3933 3.7130 3.7130 4.4358 4.4358 4.7334 4.7334 5.6026 5.6026 7.0141 7.0141 7.3879 7.3879 7.7415 7.7415 9.0292 9.0292 k = 0.6016 0.1253-0.7950 ( 2992 PWs) bands (ev): -7.0803 -7.0803 -6.8224 -6.8224 -5.9755 -5.9755 -3.3158 -3.3158 -2.2427 -2.2427 0.8549 0.8549 2.1585 2.1585 2.4733 2.4733 2.7920 2.7920 3.4122 3.4122 3.7332 3.7332 4.4427 4.4427 4.7415 4.7415 5.6366 5.6366 7.0004 7.0004 7.3821 7.3821 7.7906 7.7906 9.0064 9.0064 k = 0.5978 0.1245-0.7633 ( 2992 PWs) bands (ev): -7.1349 -7.1349 -6.8567 -6.8567 -5.9889 -5.9889 -3.3044 -3.3044 -2.1634 -2.1634 0.9359 0.9359 2.2186 2.2186 2.5358 2.5358 2.8494 2.8494 3.4334 3.4334 3.7546 3.7546 4.4498 4.4498 4.7516 4.7516 5.6711 5.6711 6.9845 6.9845 7.3725 7.3725 7.8412 7.8412 8.9783 8.9783 k = 0.5941 0.1237-0.7315 ( 2992 PWs) bands (ev): -7.1884 -7.1884 -6.8907 -6.8907 -6.0030 -6.0030 -3.2967 -3.2967 -2.0811 -2.0811 1.0216 1.0216 2.2799 2.2799 2.6018 2.6018 2.9066 2.9066 3.4573 3.4573 3.7773 3.7773 4.4582 4.4582 4.7635 4.7635 5.7060 5.7060 6.9663 6.9663 7.3595 7.3595 7.8908 7.8908 8.9455 8.9455 k = 0.5903 0.1229-0.6998 ( 2992 PWs) bands (ev): -7.2408 -7.2408 -6.9243 -6.9243 -6.0177 -6.0177 -3.2922 -3.2922 -1.9966 -1.9966 1.1120 1.1120 2.3419 2.3419 2.6710 2.6710 2.9626 2.9626 3.4841 3.4841 3.8010 3.8010 4.4693 4.4693 4.7770 4.7770 5.7410 5.7410 6.9457 6.9457 7.3433 7.3433 7.9369 7.9369 8.9085 8.9085 k = 0.5865 0.1221-0.6681 ( 2984 PWs) bands (ev): -7.2918 -7.2918 -6.9573 -6.9573 -6.0328 -6.0328 -3.2905 -3.2905 -1.9107 -1.9107 1.2071 1.2071 2.4041 2.4041 2.7435 2.7435 3.0165 3.0165 3.5138 3.5138 3.8257 3.8257 4.4846 4.4846 4.7917 4.7917 5.7758 5.7758 6.9228 6.9228 7.3241 7.3241 7.9768 7.9768 8.8675 8.8675 k = 0.5828 0.1213-0.6363 ( 2985 PWs) bands (ev): -7.3413 -7.3413 -6.9898 -6.9898 -6.0482 -6.0482 -3.2913 -3.2913 -1.8243 -1.8243 1.3070 1.3070 2.4663 2.4663 2.8188 2.8188 3.0671 3.0671 3.5466 3.5466 3.8513 3.8513 4.5054 4.5054 4.8073 4.8073 5.8100 5.8100 6.8974 6.8974 7.3020 7.3020 8.0082 8.0082 8.8224 8.8224 k = 0.5790 0.1206-0.6046 ( 2975 PWs) bands (ev): -7.3891 -7.3891 -7.0215 -7.0215 -6.0637 -6.0637 -3.2939 -3.2939 -1.7381 -1.7381 1.4115 1.4115 2.5281 2.5281 2.8966 2.8966 3.1138 3.1138 3.5824 3.5824 3.8779 3.8779 4.5330 4.5330 4.8234 4.8234 5.8431 5.8431 6.8696 6.8696 7.2771 7.2771 8.0284 8.0284 8.7731 8.7731 k = 0.5752 0.1198-0.5728 ( 2973 PWs) bands (ev): -7.4353 -7.4353 -7.0523 -7.0523 -6.0793 -6.0793 -3.2982 -3.2982 -1.6526 -1.6526 1.5205 1.5205 2.5895 2.5895 2.9766 2.9766 3.1559 3.1559 3.6206 3.6206 3.9058 3.9058 4.5687 4.5687 4.8395 4.8395 5.8745 5.8745 6.8395 6.8395 7.2495 7.2495 8.0349 8.0349 8.7189 8.7189 k = 0.5715 0.1190-0.5411 ( 2971 PWs) bands (ev): -7.4796 -7.4796 -7.0822 -7.0822 -6.0949 -6.0949 -3.3039 -3.3039 -1.5683 -1.5683 1.6339 1.6339 2.6501 2.6501 3.0581 3.0581 3.1935 3.1935 3.6607 3.6607 3.9350 3.9350 4.6128 4.6128 4.8557 4.8557 5.9036 5.9036 6.8072 6.8072 7.2196 7.2196 8.0256 8.0256 8.6592 8.6592 k = 0.5677 0.1182-0.5094 ( 2973 PWs) bands (ev): -7.5221 -7.5221 -7.1110 -7.1110 -6.1102 -6.1102 -3.3106 -3.3106 -1.4860 -1.4860 1.7515 1.7515 2.7097 2.7097 3.1403 3.1403 3.2273 3.2273 3.7020 3.7020 3.9659 3.9659 4.6654 4.6654 4.8719 4.8719 5.9295 5.9295 6.7729 6.7729 7.1875 7.1875 7.9985 7.9985 8.5939 8.5939 k = 0.5640 0.1174-0.4776 ( 2967 PWs) bands (ev): -7.5626 -7.5626 -7.1387 -7.1387 -6.1253 -6.1253 -3.3180 -3.3180 -1.4059 -1.4059 1.8730 1.8730 2.7678 2.7678 3.2195 3.2195 3.2612 3.2612 3.7439 3.7439 3.9986 3.9986 4.7249 4.7249 4.8893 4.8893 5.9512 5.9512 6.7371 6.7371 7.1538 7.1538 7.9522 7.9522 8.5243 8.5243 k = 0.5602 0.1166-0.4459 ( 2965 PWs) bands (ev): -7.6010 -7.6010 -7.1652 -7.1652 -6.1400 -6.1400 -3.3261 -3.3261 -1.3286 -1.3286 1.9981 1.9981 2.8240 2.8240 3.2716 3.2716 3.3201 3.3201 3.7859 3.7859 4.0329 4.0329 4.7863 4.7863 4.9121 4.9121 5.9677 5.9677 6.7000 6.7000 7.1187 7.1187 7.8863 7.8863 8.4527 8.4527 k = 0.5564 0.1159-0.4142 ( 2955 PWs) bands (ev): -7.6373 -7.6373 -7.1904 -7.1904 -6.1543 -6.1543 -3.3346 -3.3346 -1.2544 -1.2544 2.1261 2.1261 2.8777 2.8777 3.3001 3.3001 3.4013 3.4013 3.8281 3.8281 4.0687 4.0687 4.8359 4.8359 4.9526 4.9526 5.9777 5.9777 6.6624 6.6624 7.0828 7.0828 7.8020 7.8020 8.3819 8.3819 k = 0.5527 0.1151-0.3824 ( 2958 PWs) bands (ev): -7.6715 -7.6715 -7.2142 -7.2142 -6.1680 -6.1680 -3.3432 -3.3432 -1.1837 -1.1837 2.2564 2.2564 2.9283 2.9283 3.3260 3.3260 3.4850 3.4850 3.8705 3.8705 4.1058 4.1058 4.8619 4.8619 5.0213 5.0213 5.9799 5.9799 6.6247 6.6247 7.0464 7.0464 7.7024 7.7024 8.3141 8.3141 k = 0.5489 0.1143-0.3507 ( 2968 PWs) bands (ev): -7.7035 -7.7035 -7.2367 -7.2367 -6.1811 -6.1811 -3.3519 -3.3519 -1.1167 -1.1167 2.3878 2.3878 2.9753 2.9753 3.3532 3.3532 3.5684 3.5684 3.9133 3.9133 4.1439 4.1439 4.8715 4.8715 5.1085 5.1085 5.9729 5.9729 6.5876 6.5876 7.0098 7.0098 7.5924 7.5924 8.2500 8.2500 k = 0.5451 0.1135-0.3190 ( 2966 PWs) bands (ev): -7.7333 -7.7333 -7.2577 -7.2577 -6.1936 -6.1936 -3.3605 -3.3605 -1.0538 -1.0538 2.5184 2.5184 3.0192 3.0192 3.3837 3.3837 3.6505 3.6505 3.9569 3.9569 4.1829 4.1829 4.8726 4.8726 5.2044 5.2044 5.9556 5.9556 6.5515 6.5515 6.9726 6.9726 7.4782 7.4782 8.1894 8.1894 k = 0.5414 0.1127-0.2872 ( 2968 PWs) bands (ev): -7.7608 -7.7608 -7.2772 -7.2772 -6.2052 -6.2052 -3.3688 -3.3688 -0.9952 -0.9952 2.6448 2.6448 3.0619 3.0619 3.4186 3.4186 3.7305 3.7305 4.0013 4.0013 4.2229 4.2229 4.8679 4.8679 5.3033 5.3033 5.9274 5.9274 6.5162 6.5162 6.9345 6.9345 7.3668 7.3668 8.1316 8.1316 k = 0.5376 0.1119-0.2555 ( 2960 PWs) bands (ev): -7.7860 -7.7860 -7.2951 -7.2951 -6.2160 -6.2160 -3.3768 -3.3768 -0.9411 -0.9411 2.7610 2.7610 3.1089 3.1089 3.4584 3.4584 3.8075 3.8075 4.0465 4.0465 4.2641 4.2641 4.8582 4.8582 5.4005 5.4005 5.8884 5.8884 6.4810 6.4810 6.8951 6.8951 7.2655 7.2655 8.0758 8.0758 k = 0.5339 0.1112-0.2238 ( 2962 PWs) bands (ev): -7.8088 -7.8088 -7.3115 -7.3115 -6.2260 -6.2260 -3.3843 -3.3843 -0.8917 -0.8917 2.8567 2.8567 3.1692 3.1692 3.5032 3.5032 3.8806 3.8806 4.0920 4.0920 4.3071 4.3071 4.8443 4.8443 5.4902 5.4902 5.8394 5.8394 6.4455 6.4455 6.8549 6.8549 7.1807 7.1807 8.0213 8.0213 k = 0.5301 0.1104-0.1920 ( 2961 PWs) bands (ev): -7.8294 -7.8294 -7.3262 -7.3262 -6.2350 -6.2350 -3.3912 -3.3912 -0.8471 -0.8471 2.9234 2.9234 3.2501 3.2501 3.5532 3.5532 3.9494 3.9494 4.1369 4.1369 4.3526 4.3526 4.8268 4.8268 5.5639 5.5639 5.7818 5.7818 6.4112 6.4112 6.8179 6.8179 7.1157 7.1157 7.9670 7.9670 k = 0.5263 0.1096-0.1603 ( 2963 PWs) bands (ev): -7.8475 -7.8475 -7.3393 -7.3393 -6.2431 -6.2431 -3.3976 -3.3976 -0.8075 -0.8075 2.9633 2.9633 3.3459 3.3459 3.6101 3.6101 4.0135 4.0135 4.1799 4.1799 4.4010 4.4010 4.8067 4.8067 5.6086 5.6086 5.7196 5.7196 6.3836 6.3836 6.7905 6.7905 7.0692 7.0692 7.9121 7.9121 k = 0.5226 0.1088-0.1286 ( 2953 PWs) bands (ev): -7.8633 -7.8633 -7.3506 -7.3506 -6.2502 -6.2502 -3.4032 -3.4032 -0.7729 -0.7729 2.9859 2.9859 3.4408 3.4408 3.6777 3.6777 4.0729 4.0729 4.2196 4.2196 4.4517 4.4517 4.7856 4.7856 5.6004 5.6004 5.6681 5.6681 6.3707 6.3707 6.7792 6.7792 7.0371 7.0371 7.8554 7.8554 k = 0.5188 0.1080-0.0968 ( 2953 PWs) bands (ev): -7.8766 -7.8766 -7.3603 -7.3603 -6.2562 -6.2562 -3.4080 -3.4080 -0.7436 -0.7436 2.9987 2.9987 3.5201 3.5201 3.7597 3.7597 4.1273 4.1273 4.2563 4.2563 4.5027 4.5027 4.7661 4.7661 5.5343 5.5343 5.6314 5.6314 6.3750 6.3750 6.7883 6.7883 7.0152 7.0152 7.7957 7.7957 k = 0.5150 0.1072-0.0651 ( 2951 PWs) bands (ev): -7.8876 -7.8876 -7.3682 -7.3682 -6.2612 -6.2612 -3.4120 -3.4120 -0.7195 -0.7195 3.0061 3.0061 3.5785 3.5785 3.8523 3.8523 4.1741 4.1741 4.2921 4.2921 4.5489 4.5489 4.7525 4.7525 5.4486 5.4486 5.5831 5.5831 6.3897 6.3897 6.8189 6.8189 7.0005 7.0005 7.7325 7.7325 k = 0.5113 0.1065-0.0334 ( 2954 PWs) bands (ev): -7.8961 -7.8961 -7.3744 -7.3744 -6.2651 -6.2651 -3.4152 -3.4152 -0.7007 -0.7007 3.0103 3.0103 3.6192 3.6192 3.9440 3.9440 4.2079 4.2079 4.3316 4.3316 4.5835 4.5835 4.7505 4.7505 5.3580 5.3580 5.5278 5.5278 6.4053 6.4053 6.8671 6.8671 6.9908 6.9908 7.6671 7.6671 k = 0.5075 0.1057-0.0016 ( 2952 PWs) bands (ev): -7.9022 -7.9022 -7.3788 -7.3788 -6.2679 -6.2679 -3.4175 -3.4175 -0.6872 -0.6872 3.0125 3.0125 3.6462 3.6462 4.0226 4.0226 4.2248 4.2248 4.3747 4.3747 4.6035 4.6035 4.7609 4.7609 5.2734 5.2734 5.4772 5.4772 6.4169 6.4169 6.9225 6.9225 6.9851 6.9851 7.6046 7.6046 k = 0.5038 0.1049 0.0301 ( 2952 PWs) bands (ev): -7.9059 -7.9059 -7.3815 -7.3815 -6.2696 -6.2696 -3.4189 -3.4189 -0.6791 -0.6791 3.0137 3.0137 3.6618 3.6618 4.0777 4.0777 4.2277 4.2277 4.4104 4.4104 4.6145 4.6145 4.7740 4.7740 5.2103 5.2103 5.4416 5.4416 6.4234 6.4234 6.9670 6.9670 6.9843 6.9843 7.5558 7.5558 k = 0.5000 0.1041 0.0618 ( 2950 PWs) bands (ev): -7.9071 -7.9071 -7.3824 -7.3824 -6.2701 -6.2701 -3.4194 -3.4194 -0.6764 -0.6764 3.0140 3.0140 3.6669 3.6669 4.0985 4.0985 4.2263 4.2263 4.4242 4.4242 4.6190 4.6190 4.7794 4.7794 5.1864 5.1864 5.4286 5.4286 6.4254 6.4254 6.9764 6.9764 6.9929 6.9929 7.5366 7.5366 k = 0.5000-1.1486-0.6823 ( 2990 PWs) bands (ev): -6.4335 -6.4335 -6.3288 -6.3288 -5.9004 -5.9004 -3.8511 -3.8511 -2.8083 -2.8083 0.0072 0.0072 1.8443 1.8443 2.2983 2.2983 2.4109 2.4109 3.0008 3.0008 3.3150 3.3150 3.8471 3.8471 4.7000 4.7000 5.5421 5.5421 6.6800 6.6800 7.1963 7.1963 8.3469 8.3469 8.9829 8.9829 k = 0.5294-1.1391-0.6767 ( 2998 PWs) bands (ev): -6.4335 -6.4335 -6.3289 -6.3289 -5.9004 -5.9004 -3.8513 -3.8513 -2.8079 -2.8079 0.0085 0.0085 1.8427 1.8427 2.2959 2.2959 2.4045 2.4045 3.0047 3.0047 3.3177 3.3177 3.8562 3.8562 4.6976 4.6976 5.5336 5.5336 6.6884 6.6884 7.2007 7.2007 8.3330 8.3330 8.9794 8.9794 k = 0.5588-1.1296-0.6711 ( 2993 PWs) bands (ev): -6.4334 -6.4334 -6.3292 -6.3292 -5.9005 -5.9005 -3.8519 -3.8519 -2.8069 -2.8069 0.0122 0.0122 1.8380 1.8380 2.2886 2.2886 2.3864 2.3864 3.0164 3.0164 3.3256 3.3256 3.8828 3.8828 4.6905 4.6905 5.5090 5.5090 6.7127 6.7127 7.2137 7.2137 8.2927 8.2927 8.9694 8.9694 k = 0.5882-1.1202-0.6654 ( 2992 PWs) bands (ev): -6.4333 -6.4333 -6.3297 -6.3297 -5.9005 -5.9005 -3.8528 -3.8528 -2.8051 -2.8051 0.0184 0.0184 1.8304 1.8304 2.2756 2.2756 2.3597 2.3597 3.0353 3.0353 3.3389 3.3389 3.9240 3.9240 4.6793 4.6793 5.4708 5.4708 6.7505 6.7505 7.2350 7.2350 8.2294 8.2294 8.9547 8.9547 k = 0.6177-1.1107-0.6598 ( 2992 PWs) bands (ev): -6.4332 -6.4332 -6.3303 -6.3303 -5.9005 -5.9005 -3.8542 -3.8542 -2.8026 -2.8026 0.0267 0.0267 1.8203 1.8203 2.2547 2.2547 2.3297 2.3297 3.0603 3.0603 3.3577 3.3577 3.9762 3.9762 4.6649 4.6649 5.4224 5.4224 6.7985 6.7985 7.2640 7.2640 8.1475 8.1475 8.9372 8.9372 k = 0.6471-1.1012-0.6542 ( 2989 PWs) bands (ev): -6.4332 -6.4332 -6.3309 -6.3309 -5.9006 -5.9006 -3.8558 -3.8558 -2.7996 -2.7996 0.0370 0.0370 1.8080 1.8080 2.2229 2.2229 2.3032 2.3032 3.0903 3.0903 3.3821 3.3821 4.0345 4.0345 4.6487 4.6487 5.3672 5.3672 6.8535 6.8535 7.2998 7.2998 8.0520 8.0520 8.9184 8.9184 k = 0.6765-1.0918-0.6486 ( 2990 PWs) bands (ev): -6.4332 -6.4332 -6.3315 -6.3315 -5.9006 -5.9006 -3.8576 -3.8576 -2.7961 -2.7961 0.0488 0.0488 1.7941 1.7941 2.1809 2.1809 2.2827 2.2827 3.1238 3.1238 3.4121 3.4121 4.0937 4.0937 4.6326 4.6326 5.3090 5.3090 6.9125 6.9125 7.3413 7.3413 7.9479 7.9479 8.8995 8.8995 k = 0.7059-1.0823-0.6429 ( 2990 PWs) bands (ev): -6.4335 -6.4335 -6.3321 -6.3321 -5.9008 -5.9008 -3.8596 -3.8596 -2.7922 -2.7922 0.0619 0.0619 1.7792 1.7792 2.1335 2.1335 2.2665 2.2665 3.1595 3.1595 3.4476 3.4476 4.1479 4.1479 4.6188 4.6188 5.2513 5.2513 6.9730 6.9730 7.3869 7.3869 7.8398 7.8398 8.8815 8.8815 k = 0.7353-1.0729-0.6373 ( 2981 PWs) bands (ev): -6.4341 -6.4341 -6.3325 -6.3325 -5.9009 -5.9009 -3.8616 -3.8616 -2.7879 -2.7879 0.0756 0.0756 1.7639 1.7639 2.0848 2.0848 2.2528 2.2528 3.1962 3.1962 3.4885 3.4885 4.1907 4.1907 4.6091 4.6091 5.1983 5.1983 7.0323 7.0323 7.4342 7.4342 7.7330 7.7330 8.8653 8.8653 k = 0.7647-1.0634-0.6317 ( 2985 PWs) bands (ev): -6.4350 -6.4350 -6.3326 -6.3326 -5.9010 -5.9010 -3.8637 -3.8637 -2.7835 -2.7835 0.0895 0.0895 1.7488 1.7488 2.0378 2.0378 2.2409 2.2409 3.2327 3.2327 3.5342 3.5342 4.2173 4.2173 4.6033 4.6033 5.1549 5.1549 7.0879 7.0879 7.4771 7.4771 7.6365 7.6365 8.8515 8.8515 k = 0.7941-1.0539-0.6261 ( 2992 PWs) bands (ev): -6.4364 -6.4364 -6.3324 -6.3324 -5.9013 -5.9013 -3.8657 -3.8657 -2.7790 -2.7790 0.1029 0.1029 1.7345 1.7345 1.9943 1.9943 2.2306 2.2306 3.2680 3.2680 3.5841 3.5841 4.2262 4.2262 4.5973 4.5973 5.1259 5.1259 7.1363 7.1363 7.4828 7.4828 7.5870 7.5870 8.8408 8.8408 k = 0.8236-1.0445-0.6205 ( 2990 PWs) bands (ev): -6.4381 -6.4381 -6.3319 -6.3319 -5.9015 -5.9015 -3.8675 -3.8675 -2.7745 -2.7745 0.1153 0.1153 1.7217 1.7217 1.9560 1.9560 2.2217 2.2217 3.3013 3.3013 3.6373 3.6373 4.2197 4.2197 4.5847 4.5847 5.1141 5.1141 7.1711 7.1711 7.4296 7.4296 7.6129 7.6129 8.8339 8.8339 Writing output data file Sb2TeSe2.save init_run : 0.44s CPU 0.64s WALL ( 1 calls) electrons : 139.48s CPU 141.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.06s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 139.48s CPU 141.09s 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 : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 284 calls) cegterg : 125.21s CPU 126.58s WALL ( 311 calls) Called by sum_band: Called by *egterg: h_psi : 103.44s CPU 104.41s WALL ( 5444 calls) s_psi : 2.29s CPU 2.33s WALL ( 5444 calls) g_psi : 0.08s CPU 0.10s WALL ( 4849 calls) cdiaghg : 24.44s CPU 24.85s WALL ( 5133 calls) cegterg:over : 2.22s CPU 2.23s WALL ( 4849 calls) cegterg:upda : 1.90s CPU 1.97s WALL ( 4849 calls) cegterg:last : 0.93s CPU 0.87s WALL ( 887 calls) cdiaghg:chol : 1.44s CPU 1.42s WALL ( 5133 calls) cdiaghg:inve : 0.69s CPU 0.78s WALL ( 5133 calls) cdiaghg:para : 1.30s CPU 1.39s WALL ( 10266 calls) Called by h_psi: h_psi:vloc : 98.00s CPU 98.86s WALL ( 5444 calls) h_psi:vnl : 5.36s CPU 5.46s WALL ( 5444 calls) add_vuspsi : 2.79s CPU 2.83s WALL ( 5444 calls) General routines calbec : 2.56s CPU 2.62s WALL ( 5444 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 88.03s CPU 89.37s WALL ( 439416 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.07s CPU 0.11s WALL ( 568 calls) Parallel routines fft_scatter : 19.05s CPU 19.54s WALL ( 439439 calls) PWSCF : 2m29.66s CPU 3m 8.06s WALL This run was terminated on: 21:18:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=