Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:37:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Bi2Te3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 56 17 1017 1017 166 Max 57 57 18 1019 1019 168 Sum 1811 1811 545 32563 32563 5355 bravais-lattice index = 14 lattice parameter (alat) = 19.7854 a.u. unit-cell volume = 1138.4623 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 36.0000 Ry charge density cutoff = 142.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.785431 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.912549 celldm(5)= 0.912549 celldm(6)= 0.912549 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.912549 0.408968 0.000000 ) a(3) = ( 0.912549 0.195134 0.359412 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.231347 -1.327549 ) b(2) = ( 0.000000 2.445181 -1.327549 ) b(3) = ( 0.000000 0.000000 2.782319 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 271 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 2) = ( 0.0119048 -0.0265637 -0.0158041), wk = 0.0036900 k( 3) = ( 0.0238095 -0.0531273 -0.0316083), wk = 0.0036900 k( 4) = ( 0.0357143 -0.0796910 -0.0474125), wk = 0.0036900 k( 5) = ( 0.0476191 -0.1062546 -0.0632166), wk = 0.0036900 k( 6) = ( 0.0595238 -0.1328183 -0.0790208), wk = 0.0036900 k( 7) = ( 0.0714286 -0.1593820 -0.0948249), wk = 0.0036900 k( 8) = ( 0.0833333 -0.1859456 -0.1106291), wk = 0.0036900 k( 9) = ( 0.0952381 -0.2125093 -0.1264332), wk = 0.0036900 k( 10) = ( 0.1071429 -0.2390729 -0.1422374), wk = 0.0036900 k( 11) = ( 0.1190476 -0.2656366 -0.1580415), wk = 0.0036900 k( 12) = ( 0.1309524 -0.2922003 -0.1738457), wk = 0.0036900 k( 13) = ( 0.1428571 -0.3187639 -0.1896498), wk = 0.0036900 k( 14) = ( 0.1547619 -0.3453276 -0.2054540), wk = 0.0036900 k( 15) = ( 0.1666667 -0.3718912 -0.2212581), wk = 0.0036900 k( 16) = ( 0.1785714 -0.3984549 -0.2370623), wk = 0.0036900 k( 17) = ( 0.1904762 -0.4250186 -0.2528664), wk = 0.0036900 k( 18) = ( 0.2023810 -0.4515822 -0.2686706), wk = 0.0036900 k( 19) = ( 0.2142857 -0.4781459 -0.2844747), wk = 0.0036900 k( 20) = ( 0.2261905 -0.5047095 -0.3002789), wk = 0.0036900 k( 21) = ( 0.2380952 -0.5312732 -0.3160830), wk = 0.0036900 k( 22) = ( 0.2500000 -0.5578369 -0.3318872), wk = 0.0036900 k( 23) = ( 0.2619048 -0.5844005 -0.3476913), wk = 0.0036900 k( 24) = ( 0.2738095 -0.6109642 -0.3634955), wk = 0.0036900 k( 25) = ( 0.2857143 -0.6375278 -0.3792996), wk = 0.0036900 k( 26) = ( 0.2976190 -0.6640915 -0.3951038), wk = 0.0036900 k( 27) = ( 0.3095238 -0.6906552 -0.4109079), wk = 0.0036900 k( 28) = ( 0.3214286 -0.7172188 -0.4267121), wk = 0.0036900 k( 29) = ( 0.3333333 -0.7437825 -0.4425162), wk = 0.0036900 k( 30) = ( 0.3452381 -0.7703461 -0.4583204), wk = 0.0036900 k( 31) = ( 0.3571429 -0.7969098 -0.4741245), wk = 0.0036900 k( 32) = ( 0.3690476 -0.8234735 -0.4899287), wk = 0.0036900 k( 33) = ( 0.3809524 -0.8500371 -0.5057328), wk = 0.0036900 k( 34) = ( 0.3928571 -0.8766008 -0.5215370), wk = 0.0036900 k( 35) = ( 0.4047619 -0.9031644 -0.5373411), wk = 0.0036900 k( 36) = ( 0.4166667 -0.9297281 -0.5531453), wk = 0.0036900 k( 37) = ( 0.4285714 -0.9562918 -0.5689494), wk = 0.0036900 k( 38) = ( 0.4404762 -0.9828554 -0.5847536), wk = 0.0036900 k( 39) = ( 0.4523810 -1.0094191 -0.6005577), wk = 0.0036900 k( 40) = ( 0.4642857 -1.0359827 -0.6163619), wk = 0.0036900 k( 41) = ( 0.4761905 -1.0625464 -0.6321660), wk = 0.0036900 k( 42) = ( 0.4880952 -1.0891101 -0.6479702), wk = 0.0036900 k( 43) = ( 0.5000000 -1.1156737 -0.6637743), wk = 0.0036900 k( 44) = ( 0.5000000 -1.1156737 -0.6637743), wk = 0.0036900 k( 45) = ( 0.5000000 -1.0990291 -0.6917507), wk = 0.0036900 k( 46) = ( 0.5000000 -1.0823844 -0.7197270), wk = 0.0036900 k( 47) = ( 0.5000000 -1.0657398 -0.7477034), wk = 0.0036900 k( 48) = ( 0.5000000 -1.0490952 -0.7756797), wk = 0.0036900 k( 49) = ( 0.5000000 -1.0324505 -0.8036561), wk = 0.0036900 k( 50) = ( 0.5000000 -1.0158059 -0.8316324), wk = 0.0036900 k( 51) = ( 0.5000000 -0.9991613 -0.8596087), wk = 0.0036900 k( 52) = ( 0.5000000 -0.9825166 -0.8875851), wk = 0.0036900 k( 53) = ( 0.5000000 -0.9658720 -0.9155615), wk = 0.0036900 k( 54) = ( 0.5000000 -0.9492274 -0.9435378), wk = 0.0036900 k( 55) = ( 0.5000000 -0.9325827 -0.9715141), wk = 0.0036900 k( 56) = ( 0.5000000 -0.9159381 -0.9994905), wk = 0.0036900 k( 57) = ( 0.5000000 -0.8992935 -1.0274668), wk = 0.0036900 k( 58) = ( 0.5000000 -0.8826488 -1.0554432), wk = 0.0036900 k( 59) = ( 0.5000000 -0.8660042 -1.0834195), wk = 0.0036900 k( 60) = ( 0.5000000 -0.8493596 -1.1113958), wk = 0.0036900 k( 61) = ( 0.5000000 -0.8327149 -1.1393722), wk = 0.0036900 k( 62) = ( 0.5000000 -0.8160703 -1.1673485), wk = 0.0036900 k( 63) = ( 0.5000000 -0.7994257 -1.1953249), wk = 0.0036900 k( 64) = ( 0.5000000 -0.7827810 -1.2233012), wk = 0.0036900 k( 65) = ( 0.5000000 -0.7661364 -1.2512776), wk = 0.0036900 k( 66) = ( 0.5000000 -0.7494918 -1.2792539), wk = 0.0036900 k( 67) = ( 0.5000000 -0.7328471 -1.3072303), wk = 0.0036900 k( 68) = ( 0.5000000 -0.7162025 -1.3352066), wk = 0.0036900 k( 69) = ( 0.5000000 -0.6995579 -1.3631830), wk = 0.0036900 k( 70) = ( 0.5000000 -0.6829132 -1.3911593), wk = 0.0036900 k( 71) = ( 0.8230150 -0.6138417 -1.2639380), wk = 0.0036900 k( 72) = ( 0.8161423 -0.5985064 -1.2356923), wk = 0.0036900 k( 73) = ( 0.8092697 -0.5831711 -1.2074466), wk = 0.0036900 k( 74) = ( 0.8023970 -0.5678359 -1.1792009), wk = 0.0036900 k( 75) = ( 0.7955243 -0.5525006 -1.1509552), wk = 0.0036900 k( 76) = ( 0.7886517 -0.5371653 -1.1227095), wk = 0.0036900 k( 77) = ( 0.7817790 -0.5218300 -1.0944637), wk = 0.0036900 k( 78) = ( 0.7749064 -0.5064947 -1.0662180), wk = 0.0036900 k( 79) = ( 0.7680337 -0.4911594 -1.0379723), wk = 0.0036900 k( 80) = ( 0.7611610 -0.4758241 -1.0097266), wk = 0.0036900 k( 81) = ( 0.7542884 -0.4604888 -0.9814809), wk = 0.0036900 k( 82) = ( 0.7474157 -0.4451535 -0.9532352), wk = 0.0036900 k( 83) = ( 0.7405431 -0.4298182 -0.9249895), wk = 0.0036900 k( 84) = ( 0.7336704 -0.4144830 -0.8967437), wk = 0.0036900 k( 85) = ( 0.7267978 -0.3991477 -0.8684980), wk = 0.0036900 k( 86) = ( 0.7199251 -0.3838124 -0.8402523), wk = 0.0036900 k( 87) = ( 0.7130524 -0.3684771 -0.8120066), wk = 0.0036900 k( 88) = ( 0.7061798 -0.3531418 -0.7837609), wk = 0.0036900 k( 89) = ( 0.6993071 -0.3378065 -0.7555151), wk = 0.0036900 k( 90) = ( 0.6924345 -0.3224712 -0.7272694), wk = 0.0036900 k( 91) = ( 0.6855618 -0.3071359 -0.6990237), wk = 0.0036900 k( 92) = ( 0.6786891 -0.2918006 -0.6707780), wk = 0.0036900 k( 93) = ( 0.6718165 -0.2764653 -0.6425323), wk = 0.0036900 k( 94) = ( 0.6649438 -0.2611301 -0.6142866), wk = 0.0036900 k( 95) = ( 0.6580712 -0.2457948 -0.5860409), wk = 0.0036900 k( 96) = ( 0.6511985 -0.2304595 -0.5577951), wk = 0.0036900 k( 97) = ( 0.6443258 -0.2151242 -0.5295494), wk = 0.0036900 k( 98) = ( 0.6374532 -0.1997889 -0.5013037), wk = 0.0036900 k( 99) = ( 0.6305805 -0.1844536 -0.4730580), wk = 0.0036900 k( 100) = ( 0.6237079 -0.1691183 -0.4448123), wk = 0.0036900 k( 101) = ( 0.6168352 -0.1537830 -0.4165665), wk = 0.0036900 k( 102) = ( 0.6099625 -0.1384477 -0.3883208), wk = 0.0036900 k( 103) = ( 0.6030899 -0.1231124 -0.3600751), wk = 0.0036900 k( 104) = ( 0.5962172 -0.1077772 -0.3318294), wk = 0.0036900 k( 105) = ( 0.5893446 -0.0924419 -0.3035837), wk = 0.0036900 k( 106) = ( 0.5824719 -0.0771066 -0.2753380), wk = 0.0036900 k( 107) = ( 0.5755993 -0.0617713 -0.2470923), wk = 0.0036900 k( 108) = ( 0.5687266 -0.0464360 -0.2188465), wk = 0.0036900 k( 109) = ( 0.5618539 -0.0311007 -0.1906008), wk = 0.0036900 k( 110) = ( 0.5549813 -0.0157654 -0.1623551), wk = 0.0036900 k( 111) = ( 0.5481086 -0.0004301 -0.1341094), wk = 0.0036900 k( 112) = ( 0.5412360 0.0149052 -0.1058637), wk = 0.0036900 k( 113) = ( 0.5343633 0.0302405 -0.0776180), wk = 0.0036900 k( 114) = ( 0.5274906 0.0455757 -0.0493723), wk = 0.0036900 k( 115) = ( 0.5206180 0.0609110 -0.0211265), wk = 0.0036900 k( 116) = ( 0.5137453 0.0762463 0.0071192), wk = 0.0036900 k( 117) = ( 0.5068727 0.0915816 0.0353649), wk = 0.0036900 k( 118) = ( 0.5000000 0.1069169 0.0636106), wk = 0.0036900 k( 119) = ( 0.5000000 0.1069169 0.0636106), wk = 0.0036900 k( 120) = ( 0.4687500 0.1002346 0.0596350), wk = 0.0036900 k( 121) = ( 0.4375000 0.0935523 0.0556593), wk = 0.0036900 k( 122) = ( 0.4062500 0.0868700 0.0516836), wk = 0.0036900 k( 123) = ( 0.3750000 0.0801877 0.0477080), wk = 0.0036900 k( 124) = ( 0.3437500 0.0735054 0.0437323), wk = 0.0036900 k( 125) = ( 0.3125000 0.0668231 0.0397566), wk = 0.0036900 k( 126) = ( 0.2812500 0.0601408 0.0357810), wk = 0.0036900 k( 127) = ( 0.2500000 0.0534585 0.0318053), wk = 0.0036900 k( 128) = ( 0.2187500 0.0467761 0.0278296), wk = 0.0036900 k( 129) = ( 0.1875000 0.0400938 0.0238540), wk = 0.0036900 k( 130) = ( 0.1562500 0.0334115 0.0198783), wk = 0.0036900 k( 131) = ( 0.1250000 0.0267292 0.0159027), wk = 0.0036900 k( 132) = ( 0.0937500 0.0200469 0.0119270), wk = 0.0036900 k( 133) = ( 0.0625000 0.0133646 0.0079513), wk = 0.0036900 k( 134) = ( 0.0312500 0.0066823 0.0039757), wk = 0.0036900 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 137) = ( 0.0069080 -0.0154142 -0.0283910), wk = 0.0036900 k( 138) = ( 0.0138160 -0.0308283 -0.0567820), wk = 0.0036900 k( 139) = ( 0.0207240 -0.0462425 -0.0851730), wk = 0.0036900 k( 140) = ( 0.0276320 -0.0616567 -0.1135640), wk = 0.0036900 k( 141) = ( 0.0345401 -0.0770709 -0.1419550), wk = 0.0036900 k( 142) = ( 0.0414481 -0.0924850 -0.1703460), wk = 0.0036900 k( 143) = ( 0.0483561 -0.1078992 -0.1987370), wk = 0.0036900 k( 144) = ( 0.0552641 -0.1233134 -0.2271280), wk = 0.0036900 k( 145) = ( 0.0621721 -0.1387275 -0.2555190), wk = 0.0036900 k( 146) = ( 0.0690801 -0.1541417 -0.2839100), wk = 0.0036900 k( 147) = ( 0.0759881 -0.1695559 -0.3123011), wk = 0.0036900 k( 148) = ( 0.0828961 -0.1849701 -0.3406921), wk = 0.0036900 k( 149) = ( 0.0898041 -0.2003842 -0.3690831), wk = 0.0036900 k( 150) = ( 0.0967121 -0.2157984 -0.3974741), wk = 0.0036900 k( 151) = ( 0.1036202 -0.2312126 -0.4258651), wk = 0.0036900 k( 152) = ( 0.1105282 -0.2466267 -0.4542561), wk = 0.0036900 k( 153) = ( 0.1174362 -0.2620409 -0.4826471), wk = 0.0036900 k( 154) = ( 0.1243442 -0.2774551 -0.5110381), wk = 0.0036900 k( 155) = ( 0.1312522 -0.2928693 -0.5394291), wk = 0.0036900 k( 156) = ( 0.1381602 -0.3082834 -0.5678201), wk = 0.0036900 k( 157) = ( 0.1450682 -0.3236976 -0.5962111), wk = 0.0036900 k( 158) = ( 0.1519762 -0.3391118 -0.6246021), wk = 0.0036900 k( 159) = ( 0.1588842 -0.3545259 -0.6529931), wk = 0.0036900 k( 160) = ( 0.1657923 -0.3699401 -0.6813841), wk = 0.0036900 k( 161) = ( 0.1727003 -0.3853543 -0.7097751), wk = 0.0036900 k( 162) = ( 0.1796083 -0.4007684 -0.7381662), wk = 0.0036900 k( 163) = ( 0.1865163 -0.4161826 -0.7665572), wk = 0.0036900 k( 164) = ( 0.1934243 -0.4315968 -0.7949482), wk = 0.0036900 k( 165) = ( 0.2003323 -0.4470110 -0.8233392), wk = 0.0036900 k( 166) = ( 0.2072403 -0.4624251 -0.8517302), wk = 0.0036900 k( 167) = ( 0.2141483 -0.4778393 -0.8801212), wk = 0.0036900 k( 168) = ( 0.2210563 -0.4932535 -0.9085122), wk = 0.0036900 k( 169) = ( 0.2279644 -0.5086677 -0.9369032), wk = 0.0036900 k( 170) = ( 0.2348724 -0.5240818 -0.9652942), wk = 0.0036900 k( 171) = ( 0.2417804 -0.5394960 -0.9936852), wk = 0.0036900 k( 172) = ( 0.2486884 -0.5549102 -1.0220762), wk = 0.0036900 k( 173) = ( 0.2555964 -0.5703243 -1.0504672), wk = 0.0036900 k( 174) = ( 0.2625044 -0.5857385 -1.0788582), wk = 0.0036900 k( 175) = ( 0.2694124 -0.6011527 -1.1072492), wk = 0.0036900 k( 176) = ( 0.2763204 -0.6165669 -1.1356403), wk = 0.0036900 k( 177) = ( 0.2832284 -0.6319810 -1.1640313), wk = 0.0036900 k( 178) = ( 0.2901364 -0.6473952 -1.1924223), wk = 0.0036900 k( 179) = ( 0.2970445 -0.6628094 -1.2208133), wk = 0.0036900 k( 180) = ( 0.3039525 -0.6782235 -1.2492043), wk = 0.0036900 k( 181) = ( 0.3108605 -0.6936377 -1.2775953), wk = 0.0036900 k( 182) = ( 0.3177685 -0.7090519 -1.3059863), wk = 0.0036900 k( 183) = ( 0.3246765 -0.7244660 -1.3343773), wk = 0.0036900 k( 184) = ( 0.3315845 -0.7398802 -1.3627683), wk = 0.0036900 k( 185) = ( 0.3384925 -0.7552944 -1.3911593), wk = 0.0036900 k( 186) = ( 0.6615075 -0.6483775 -1.3275487), wk = 0.0036900 k( 187) = ( 0.6547780 -0.6169069 -1.3275487), wk = 0.0036900 k( 188) = ( 0.6480485 -0.5854363 -1.3275487), wk = 0.0036900 k( 189) = ( 0.6413191 -0.5539657 -1.3275487), wk = 0.0036900 k( 190) = ( 0.6345896 -0.5224951 -1.3275487), wk = 0.0036900 k( 191) = ( 0.6278601 -0.4910245 -1.3275487), wk = 0.0036900 k( 192) = ( 0.6211306 -0.4595539 -1.3275487), wk = 0.0036900 k( 193) = ( 0.6144011 -0.4280833 -1.3275487), wk = 0.0036900 k( 194) = ( 0.6076717 -0.3966127 -1.3275487), wk = 0.0036900 k( 195) = ( 0.6009422 -0.3651421 -1.3275487), wk = 0.0036900 k( 196) = ( 0.5942127 -0.3336715 -1.3275487), wk = 0.0036900 k( 197) = ( 0.5874832 -0.3022009 -1.3275487), wk = 0.0036900 k( 198) = ( 0.5807537 -0.2707303 -1.3275487), wk = 0.0036900 k( 199) = ( 0.5740243 -0.2392597 -1.3275487), wk = 0.0036900 k( 200) = ( 0.5672948 -0.2077891 -1.3275487), wk = 0.0036900 k( 201) = ( 0.5605653 -0.1763185 -1.3275487), wk = 0.0036900 k( 202) = ( 0.5538358 -0.1448479 -1.3275487), wk = 0.0036900 k( 203) = ( 0.5471063 -0.1133773 -1.3275487), wk = 0.0036900 k( 204) = ( 0.5403769 -0.0819067 -1.3275487), wk = 0.0036900 k( 205) = ( 0.5336474 -0.0504361 -1.3275487), wk = 0.0036900 k( 206) = ( 0.5269179 -0.0189655 -1.3275487), wk = 0.0036900 k( 207) = ( 0.5201884 0.0125051 -1.3275487), wk = 0.0036900 k( 208) = ( 0.5134590 0.0439757 -1.3275487), wk = 0.0036900 k( 209) = ( 0.5067295 0.0754463 -1.3275487), wk = 0.0036900 k( 210) = ( 0.5000000 0.1069169 -1.3275487), wk = 0.0036900 k( 211) = ( 0.5000000 0.1069169 -1.3275487), wk = 0.0036900 k( 212) = ( 0.5269179 0.1126729 -1.3169469), wk = 0.0036900 k( 213) = ( 0.5538358 0.1184288 -1.3063451), wk = 0.0036900 k( 214) = ( 0.5807537 0.1241848 -1.2957434), wk = 0.0036900 k( 215) = ( 0.6076717 0.1299408 -1.2851416), wk = 0.0036900 k( 216) = ( 0.6345896 0.1356967 -1.2745398), wk = 0.0036900 k( 217) = ( 0.6615075 0.1414527 -1.2639380), wk = 0.0036900 k( 218) = ( 0.6615075 0.1414527 -1.2639380), wk = 0.0036900 k( 219) = ( 0.6575683 0.1406103 -1.2315588), wk = 0.0036900 k( 220) = ( 0.6536291 0.1397680 -1.1991796), wk = 0.0036900 k( 221) = ( 0.6496899 0.1389257 -1.1668003), wk = 0.0036900 k( 222) = ( 0.6457507 0.1380833 -1.1344211), wk = 0.0036900 k( 223) = ( 0.6418114 0.1372410 -1.1020418), wk = 0.0036900 k( 224) = ( 0.6378723 0.1363987 -1.0696626), wk = 0.0036900 k( 225) = ( 0.6339330 0.1355563 -1.0372834), wk = 0.0036900 k( 226) = ( 0.6299938 0.1347140 -1.0049042), wk = 0.0036900 k( 227) = ( 0.6260546 0.1338717 -0.9725249), wk = 0.0036900 k( 228) = ( 0.6221154 0.1330293 -0.9401457), wk = 0.0036900 k( 229) = ( 0.6181762 0.1321870 -0.9077665), wk = 0.0036900 k( 230) = ( 0.6142370 0.1313446 -0.8753872), wk = 0.0036900 k( 231) = ( 0.6102978 0.1305023 -0.8430080), wk = 0.0036900 k( 232) = ( 0.6063586 0.1296600 -0.8106288), wk = 0.0036900 k( 233) = ( 0.6024194 0.1288176 -0.7782495), wk = 0.0036900 k( 234) = ( 0.5984802 0.1279753 -0.7458703), wk = 0.0036900 k( 235) = ( 0.5945410 0.1271330 -0.7134911), wk = 0.0036900 k( 236) = ( 0.5906018 0.1262906 -0.6811118), wk = 0.0036900 k( 237) = ( 0.5866626 0.1254483 -0.6487326), wk = 0.0036900 k( 238) = ( 0.5827233 0.1246060 -0.6163533), wk = 0.0036900 k( 239) = ( 0.5787841 0.1237636 -0.5839741), wk = 0.0036900 k( 240) = ( 0.5748449 0.1229213 -0.5515949), wk = 0.0036900 k( 241) = ( 0.5709057 0.1220790 -0.5192156), wk = 0.0036900 k( 242) = ( 0.5669665 0.1212366 -0.4868364), wk = 0.0036900 k( 243) = ( 0.5630273 0.1203943 -0.4544571), wk = 0.0036900 k( 244) = ( 0.5590881 0.1195519 -0.4220779), wk = 0.0036900 k( 245) = ( 0.5551489 0.1187096 -0.3896987), wk = 0.0036900 k( 246) = ( 0.5512097 0.1178673 -0.3573194), wk = 0.0036900 k( 247) = ( 0.5472705 0.1170249 -0.3249402), wk = 0.0036900 k( 248) = ( 0.5433313 0.1161826 -0.2925610), wk = 0.0036900 k( 249) = ( 0.5393921 0.1153403 -0.2601817), wk = 0.0036900 k( 250) = ( 0.5354529 0.1144979 -0.2278025), wk = 0.0036900 k( 251) = ( 0.5315137 0.1136556 -0.1954233), wk = 0.0036900 k( 252) = ( 0.5275745 0.1128133 -0.1630440), wk = 0.0036900 k( 253) = ( 0.5236352 0.1119709 -0.1306648), wk = 0.0036900 k( 254) = ( 0.5196960 0.1111286 -0.0982856), wk = 0.0036900 k( 255) = ( 0.5157568 0.1102863 -0.0659063), wk = 0.0036900 k( 256) = ( 0.5118176 0.1094439 -0.0335271), wk = 0.0036900 k( 257) = ( 0.5078784 0.1086016 -0.0011478), wk = 0.0036900 k( 258) = ( 0.5039392 0.1077592 0.0312314), wk = 0.0036900 k( 259) = ( 0.5000000 0.1069169 0.0636106), wk = 0.0036900 k( 260) = ( 0.5000000 -1.1156737 -0.6637743), wk = 0.0036900 k( 261) = ( 0.5293650 -1.1059540 -0.6579916), wk = 0.0036900 k( 262) = ( 0.5587300 -1.0962343 -0.6522088), wk = 0.0036900 k( 263) = ( 0.5880950 -1.0865145 -0.6464260), wk = 0.0036900 k( 264) = ( 0.6174600 -1.0767948 -0.6406432), wk = 0.0036900 k( 265) = ( 0.6468250 -1.0670751 -0.6348604), wk = 0.0036900 k( 266) = ( 0.6761900 -1.0573554 -0.6290776), wk = 0.0036900 k( 267) = ( 0.7055550 -1.0476357 -0.6232948), wk = 0.0036900 k( 268) = ( 0.7349200 -1.0379160 -0.6175121), wk = 0.0036900 k( 269) = ( 0.7642850 -1.0281962 -0.6117293), wk = 0.0036900 k( 270) = ( 0.7936500 -1.0184765 -0.6059465), wk = 0.0036900 k( 271) = ( 0.8230150 -1.0087568 -0.6001637), wk = 0.0036900 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 2) = ( 0.0119048 0.0000000 -0.0000000), wk = 0.0036900 k( 3) = ( 0.0238095 0.0000000 -0.0000000), wk = 0.0036900 k( 4) = ( 0.0357143 0.0000000 0.0000000), wk = 0.0036900 k( 5) = ( 0.0476191 0.0000000 0.0000000), wk = 0.0036900 k( 6) = ( 0.0595238 0.0000000 0.0000000), wk = 0.0036900 k( 7) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0036900 k( 8) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0036900 k( 9) = ( 0.0952381 0.0000000 0.0000000), wk = 0.0036900 k( 10) = ( 0.1071429 0.0000000 0.0000000), wk = 0.0036900 k( 11) = ( 0.1190476 0.0000000 0.0000000), wk = 0.0036900 k( 12) = ( 0.1309524 0.0000000 0.0000000), wk = 0.0036900 k( 13) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0036900 k( 14) = ( 0.1547619 0.0000000 0.0000000), wk = 0.0036900 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0036900 k( 16) = ( 0.1785714 0.0000000 -0.0000000), wk = 0.0036900 k( 17) = ( 0.1904762 0.0000000 -0.0000000), wk = 0.0036900 k( 18) = ( 0.2023810 0.0000000 0.0000000), wk = 0.0036900 k( 19) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0036900 k( 20) = ( 0.2261905 -0.0000000 0.0000000), wk = 0.0036900 k( 21) = ( 0.2380952 0.0000000 0.0000000), wk = 0.0036900 k( 22) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0036900 k( 23) = ( 0.2619048 0.0000000 0.0000000), wk = 0.0036900 k( 24) = ( 0.2738095 0.0000000 0.0000000), wk = 0.0036900 k( 25) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0036900 k( 26) = ( 0.2976190 0.0000000 0.0000000), wk = 0.0036900 k( 27) = ( 0.3095238 0.0000000 0.0000000), wk = 0.0036900 k( 28) = ( 0.3214286 0.0000000 -0.0000000), wk = 0.0036900 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0036900 k( 30) = ( 0.3452381 0.0000000 0.0000000), wk = 0.0036900 k( 31) = ( 0.3571429 0.0000000 -0.0000000), wk = 0.0036900 k( 32) = ( 0.3690476 0.0000000 0.0000000), wk = 0.0036900 k( 33) = ( 0.3809524 0.0000000 -0.0000000), wk = 0.0036900 k( 34) = ( 0.3928571 0.0000000 0.0000000), wk = 0.0036900 k( 35) = ( 0.4047619 0.0000000 0.0000000), wk = 0.0036900 k( 36) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0036900 k( 37) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0036900 k( 38) = ( 0.4404762 0.0000000 0.0000000), wk = 0.0036900 k( 39) = ( 0.4523810 -0.0000000 -0.0000000), wk = 0.0036900 k( 40) = ( 0.4642857 0.0000000 0.0000000), wk = 0.0036900 k( 41) = ( 0.4761905 0.0000000 0.0000000), wk = 0.0036900 k( 42) = ( 0.4880952 0.0000000 0.0000000), wk = 0.0036900 k( 43) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036900 k( 44) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036900 k( 45) = ( 0.5000000 0.0068071 -0.0068071), wk = 0.0036900 k( 46) = ( 0.5000000 0.0136142 -0.0136142), wk = 0.0036900 k( 47) = ( 0.5000000 0.0204214 -0.0204213), wk = 0.0036900 k( 48) = ( 0.5000000 0.0272285 -0.0272285), wk = 0.0036900 k( 49) = ( 0.5000000 0.0340356 -0.0340356), wk = 0.0036900 k( 50) = ( 0.5000000 0.0408427 -0.0408427), wk = 0.0036900 k( 51) = ( 0.5000000 0.0476498 -0.0476498), wk = 0.0036900 k( 52) = ( 0.5000000 0.0544569 -0.0544569), wk = 0.0036900 k( 53) = ( 0.5000000 0.0612641 -0.0612641), wk = 0.0036900 k( 54) = ( 0.5000000 0.0680712 -0.0680712), wk = 0.0036900 k( 55) = ( 0.5000000 0.0748783 -0.0748783), wk = 0.0036900 k( 56) = ( 0.5000000 0.0816854 -0.0816854), wk = 0.0036900 k( 57) = ( 0.5000000 0.0884925 -0.0884925), wk = 0.0036900 k( 58) = ( 0.5000000 0.0952996 -0.0952996), wk = 0.0036900 k( 59) = ( 0.5000000 0.1021068 -0.1021068), wk = 0.0036900 k( 60) = ( 0.5000000 0.1089139 -0.1089139), wk = 0.0036900 k( 61) = ( 0.5000000 0.1157210 -0.1157210), wk = 0.0036900 k( 62) = ( 0.5000000 0.1225281 -0.1225281), wk = 0.0036900 k( 63) = ( 0.5000000 0.1293352 -0.1293352), wk = 0.0036900 k( 64) = ( 0.5000000 0.1361423 -0.1361423), wk = 0.0036900 k( 65) = ( 0.5000000 0.1429494 -0.1429494), wk = 0.0036900 k( 66) = ( 0.5000000 0.1497566 -0.1497566), wk = 0.0036900 k( 67) = ( 0.5000000 0.1565637 -0.1565637), wk = 0.0036900 k( 68) = ( 0.5000000 0.1633708 -0.1633708), wk = 0.0036900 k( 69) = ( 0.5000000 0.1701779 -0.1701779), wk = 0.0036900 k( 70) = ( 0.5000000 0.1769850 -0.1769850), wk = 0.0036900 k( 71) = ( 0.8230150 0.5000000 0.1769850), wk = 0.0036900 k( 72) = ( 0.8161423 0.5000000 0.1838577), wk = 0.0036900 k( 73) = ( 0.8092697 0.5000000 0.1907303), wk = 0.0036900 k( 74) = ( 0.8023970 0.5000000 0.1976030), wk = 0.0036900 k( 75) = ( 0.7955243 0.5000000 0.2044757), wk = 0.0036900 k( 76) = ( 0.7886517 0.5000000 0.2113483), wk = 0.0036900 k( 77) = ( 0.7817790 0.5000000 0.2182210), wk = 0.0036900 k( 78) = ( 0.7749064 0.5000000 0.2250936), wk = 0.0036900 k( 79) = ( 0.7680337 0.5000000 0.2319663), wk = 0.0036900 k( 80) = ( 0.7611610 0.5000000 0.2388390), wk = 0.0036900 k( 81) = ( 0.7542884 0.5000000 0.2457116), wk = 0.0036900 k( 82) = ( 0.7474157 0.5000000 0.2525843), wk = 0.0036900 k( 83) = ( 0.7405431 0.5000000 0.2594569), wk = 0.0036900 k( 84) = ( 0.7336704 0.5000000 0.2663296), wk = 0.0036900 k( 85) = ( 0.7267978 0.5000000 0.2732023), wk = 0.0036900 k( 86) = ( 0.7199251 0.5000000 0.2800749), wk = 0.0036900 k( 87) = ( 0.7130524 0.5000000 0.2869476), wk = 0.0036900 k( 88) = ( 0.7061798 0.5000000 0.2938202), wk = 0.0036900 k( 89) = ( 0.6993071 0.5000000 0.3006929), wk = 0.0036900 k( 90) = ( 0.6924345 0.5000000 0.3075656), wk = 0.0036900 k( 91) = ( 0.6855618 0.5000000 0.3144382), wk = 0.0036900 k( 92) = ( 0.6786891 0.5000000 0.3213109), wk = 0.0036900 k( 93) = ( 0.6718165 0.5000000 0.3281835), wk = 0.0036900 k( 94) = ( 0.6649438 0.5000000 0.3350562), wk = 0.0036900 k( 95) = ( 0.6580712 0.5000000 0.3419288), wk = 0.0036900 k( 96) = ( 0.6511985 0.5000000 0.3488015), wk = 0.0036900 k( 97) = ( 0.6443258 0.5000000 0.3556742), wk = 0.0036900 k( 98) = ( 0.6374532 0.5000000 0.3625468), wk = 0.0036900 k( 99) = ( 0.6305805 0.5000000 0.3694195), wk = 0.0036900 k( 100) = ( 0.6237079 0.5000000 0.3762921), wk = 0.0036900 k( 101) = ( 0.6168352 0.5000000 0.3831648), wk = 0.0036900 k( 102) = ( 0.6099625 0.5000000 0.3900375), wk = 0.0036900 k( 103) = ( 0.6030899 0.5000000 0.3969101), wk = 0.0036900 k( 104) = ( 0.5962172 0.5000000 0.4037828), wk = 0.0036900 k( 105) = ( 0.5893446 0.5000000 0.4106554), wk = 0.0036900 k( 106) = ( 0.5824719 0.5000000 0.4175281), wk = 0.0036900 k( 107) = ( 0.5755993 0.5000000 0.4244007), wk = 0.0036900 k( 108) = ( 0.5687266 0.5000000 0.4312734), wk = 0.0036900 k( 109) = ( 0.5618539 0.5000000 0.4381461), wk = 0.0036900 k( 110) = ( 0.5549813 0.5000000 0.4450187), wk = 0.0036900 k( 111) = ( 0.5481086 0.5000000 0.4518914), wk = 0.0036900 k( 112) = ( 0.5412360 0.5000000 0.4587641), wk = 0.0036900 k( 113) = ( 0.5343633 0.5000000 0.4656367), wk = 0.0036900 k( 114) = ( 0.5274906 0.5000000 0.4725094), wk = 0.0036900 k( 115) = ( 0.5206180 0.5000000 0.4793820), wk = 0.0036900 k( 116) = ( 0.5137453 0.5000000 0.4862547), wk = 0.0036900 k( 117) = ( 0.5068727 0.5000000 0.4931273), wk = 0.0036900 k( 118) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036900 k( 119) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036900 k( 120) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0036900 k( 121) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0036900 k( 122) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0036900 k( 123) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0036900 k( 124) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0036900 k( 125) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0036900 k( 126) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0036900 k( 127) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0036900 k( 128) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0036900 k( 129) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0036900 k( 130) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0036900 k( 131) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0036900 k( 132) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0036900 k( 133) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0036900 k( 134) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0036900 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 137) = ( 0.0069080 0.0000000 -0.0069080), wk = 0.0036900 k( 138) = ( 0.0138160 0.0000000 -0.0138160), wk = 0.0036900 k( 139) = ( 0.0207240 0.0000000 -0.0207240), wk = 0.0036900 k( 140) = ( 0.0276320 0.0000000 -0.0276320), wk = 0.0036900 k( 141) = ( 0.0345401 0.0000000 -0.0345401), wk = 0.0036900 k( 142) = ( 0.0414481 0.0000000 -0.0414481), wk = 0.0036900 k( 143) = ( 0.0483561 0.0000000 -0.0483561), wk = 0.0036900 k( 144) = ( 0.0552641 0.0000000 -0.0552641), wk = 0.0036900 k( 145) = ( 0.0621721 0.0000000 -0.0621721), wk = 0.0036900 k( 146) = ( 0.0690801 0.0000000 -0.0690801), wk = 0.0036900 k( 147) = ( 0.0759881 0.0000000 -0.0759881), wk = 0.0036900 k( 148) = ( 0.0828961 0.0000000 -0.0828961), wk = 0.0036900 k( 149) = ( 0.0898041 0.0000000 -0.0898041), wk = 0.0036900 k( 150) = ( 0.0967121 0.0000000 -0.0967122), wk = 0.0036900 k( 151) = ( 0.1036202 0.0000000 -0.1036202), wk = 0.0036900 k( 152) = ( 0.1105282 0.0000000 -0.1105282), wk = 0.0036900 k( 153) = ( 0.1174362 0.0000000 -0.1174362), wk = 0.0036900 k( 154) = ( 0.1243442 0.0000000 -0.1243442), wk = 0.0036900 k( 155) = ( 0.1312522 0.0000000 -0.1312522), wk = 0.0036900 k( 156) = ( 0.1381602 0.0000000 -0.1381602), wk = 0.0036900 k( 157) = ( 0.1450682 0.0000000 -0.1450682), wk = 0.0036900 k( 158) = ( 0.1519762 0.0000000 -0.1519762), wk = 0.0036900 k( 159) = ( 0.1588842 0.0000000 -0.1588842), wk = 0.0036900 k( 160) = ( 0.1657923 0.0000000 -0.1657922), wk = 0.0036900 k( 161) = ( 0.1727003 0.0000000 -0.1727003), wk = 0.0036900 k( 162) = ( 0.1796083 0.0000000 -0.1796083), wk = 0.0036900 k( 163) = ( 0.1865163 0.0000000 -0.1865163), wk = 0.0036900 k( 164) = ( 0.1934243 0.0000000 -0.1934243), wk = 0.0036900 k( 165) = ( 0.2003323 0.0000000 -0.2003323), wk = 0.0036900 k( 166) = ( 0.2072403 0.0000000 -0.2072403), wk = 0.0036900 k( 167) = ( 0.2141483 0.0000000 -0.2141483), wk = 0.0036900 k( 168) = ( 0.2210563 0.0000000 -0.2210563), wk = 0.0036900 k( 169) = ( 0.2279644 0.0000000 -0.2279643), wk = 0.0036900 k( 170) = ( 0.2348724 0.0000000 -0.2348724), wk = 0.0036900 k( 171) = ( 0.2417804 0.0000000 -0.2417804), wk = 0.0036900 k( 172) = ( 0.2486884 0.0000000 -0.2486884), wk = 0.0036900 k( 173) = ( 0.2555964 0.0000000 -0.2555964), wk = 0.0036900 k( 174) = ( 0.2625044 0.0000000 -0.2625044), wk = 0.0036900 k( 175) = ( 0.2694124 0.0000000 -0.2694124), wk = 0.0036900 k( 176) = ( 0.2763204 0.0000000 -0.2763204), wk = 0.0036900 k( 177) = ( 0.2832284 0.0000000 -0.2832284), wk = 0.0036900 k( 178) = ( 0.2901364 0.0000000 -0.2901364), wk = 0.0036900 k( 179) = ( 0.2970445 0.0000000 -0.2970445), wk = 0.0036900 k( 180) = ( 0.3039525 0.0000000 -0.3039525), wk = 0.0036900 k( 181) = ( 0.3108605 0.0000000 -0.3108605), wk = 0.0036900 k( 182) = ( 0.3177685 0.0000000 -0.3177685), wk = 0.0036900 k( 183) = ( 0.3246765 0.0000000 -0.3246765), wk = 0.0036900 k( 184) = ( 0.3315845 0.0000000 -0.3315845), wk = 0.0036900 k( 185) = ( 0.3384925 0.0000000 -0.3384925), wk = 0.0036900 k( 186) = ( 0.6615075 0.3384925 0.0000000), wk = 0.0036900 k( 187) = ( 0.6547780 0.3452220 0.0000000), wk = 0.0036900 k( 188) = ( 0.6480485 0.3519515 0.0000000), wk = 0.0036900 k( 189) = ( 0.6413191 0.3586810 0.0000000), wk = 0.0036900 k( 190) = ( 0.6345896 0.3654104 0.0000000), wk = 0.0036900 k( 191) = ( 0.6278601 0.3721399 0.0000000), wk = 0.0036900 k( 192) = ( 0.6211306 0.3788694 0.0000000), wk = 0.0036900 k( 193) = ( 0.6144011 0.3855989 0.0000000), wk = 0.0036900 k( 194) = ( 0.6076717 0.3923283 0.0000000), wk = 0.0036900 k( 195) = ( 0.6009422 0.3990578 0.0000000), wk = 0.0036900 k( 196) = ( 0.5942127 0.4057873 0.0000000), wk = 0.0036900 k( 197) = ( 0.5874832 0.4125168 0.0000000), wk = 0.0036900 k( 198) = ( 0.5807537 0.4192463 0.0000000), wk = 0.0036900 k( 199) = ( 0.5740243 0.4259757 0.0000000), wk = 0.0036900 k( 200) = ( 0.5672948 0.4327052 0.0000000), wk = 0.0036900 k( 201) = ( 0.5605653 0.4394347 0.0000000), wk = 0.0036900 k( 202) = ( 0.5538358 0.4461642 0.0000000), wk = 0.0036900 k( 203) = ( 0.5471063 0.4528937 0.0000000), wk = 0.0036900 k( 204) = ( 0.5403769 0.4596231 -0.0000000), wk = 0.0036900 k( 205) = ( 0.5336474 0.4663526 0.0000000), wk = 0.0036900 k( 206) = ( 0.5269179 0.4730821 0.0000000), wk = 0.0036900 k( 207) = ( 0.5201884 0.4798116 0.0000000), wk = 0.0036900 k( 208) = ( 0.5134590 0.4865410 0.0000000), wk = 0.0036900 k( 209) = ( 0.5067295 0.4932705 0.0000000), wk = 0.0036900 k( 210) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036900 k( 211) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036900 k( 212) = ( 0.5269179 0.5269179 0.0294975), wk = 0.0036900 k( 213) = ( 0.5538358 0.5538358 0.0589950), wk = 0.0036900 k( 214) = ( 0.5807537 0.5807537 0.0884925), wk = 0.0036900 k( 215) = ( 0.6076717 0.6076717 0.1179900), wk = 0.0036900 k( 216) = ( 0.6345896 0.6345896 0.1474875), wk = 0.0036900 k( 217) = ( 0.6615075 0.6615075 0.1769850), wk = 0.0036900 k( 218) = ( 0.6615075 0.6615075 0.1769850), wk = 0.0036900 k( 219) = ( 0.6575683 0.6575683 0.1848634), wk = 0.0036900 k( 220) = ( 0.6536291 0.6536291 0.1927419), wk = 0.0036900 k( 221) = ( 0.6496899 0.6496899 0.2006203), wk = 0.0036900 k( 222) = ( 0.6457507 0.6457507 0.2084987), wk = 0.0036900 k( 223) = ( 0.6418114 0.6418115 0.2163771), wk = 0.0036900 k( 224) = ( 0.6378723 0.6378723 0.2242555), wk = 0.0036900 k( 225) = ( 0.6339330 0.6339330 0.2321339), wk = 0.0036900 k( 226) = ( 0.6299938 0.6299938 0.2400123), wk = 0.0036900 k( 227) = ( 0.6260546 0.6260546 0.2478907), wk = 0.0036900 k( 228) = ( 0.6221154 0.6221154 0.2557692), wk = 0.0036900 k( 229) = ( 0.6181762 0.6181762 0.2636476), wk = 0.0036900 k( 230) = ( 0.6142370 0.6142370 0.2715260), wk = 0.0036900 k( 231) = ( 0.6102978 0.6102978 0.2794044), wk = 0.0036900 k( 232) = ( 0.6063586 0.6063586 0.2872828), wk = 0.0036900 k( 233) = ( 0.6024194 0.6024194 0.2951612), wk = 0.0036900 k( 234) = ( 0.5984802 0.5984802 0.3030397), wk = 0.0036900 k( 235) = ( 0.5945410 0.5945410 0.3109181), wk = 0.0036900 k( 236) = ( 0.5906018 0.5906018 0.3187965), wk = 0.0036900 k( 237) = ( 0.5866626 0.5866626 0.3266749), wk = 0.0036900 k( 238) = ( 0.5827233 0.5827234 0.3345533), wk = 0.0036900 k( 239) = ( 0.5787841 0.5787841 0.3424317), wk = 0.0036900 k( 240) = ( 0.5748449 0.5748449 0.3503101), wk = 0.0036900 k( 241) = ( 0.5709057 0.5709057 0.3581886), wk = 0.0036900 k( 242) = ( 0.5669665 0.5669665 0.3660670), wk = 0.0036900 k( 243) = ( 0.5630273 0.5630273 0.3739454), wk = 0.0036900 k( 244) = ( 0.5590881 0.5590881 0.3818238), wk = 0.0036900 k( 245) = ( 0.5551489 0.5551489 0.3897022), wk = 0.0036900 k( 246) = ( 0.5512097 0.5512097 0.3975806), wk = 0.0036900 k( 247) = ( 0.5472705 0.5472705 0.4054590), wk = 0.0036900 k( 248) = ( 0.5433313 0.5433313 0.4133375), wk = 0.0036900 k( 249) = ( 0.5393921 0.5393921 0.4212159), wk = 0.0036900 k( 250) = ( 0.5354529 0.5354529 0.4290943), wk = 0.0036900 k( 251) = ( 0.5315137 0.5315137 0.4369727), wk = 0.0036900 k( 252) = ( 0.5275745 0.5275745 0.4448511), wk = 0.0036900 k( 253) = ( 0.5236352 0.5236352 0.4527295), wk = 0.0036900 k( 254) = ( 0.5196960 0.5196960 0.4606079), wk = 0.0036900 k( 255) = ( 0.5157568 0.5157568 0.4684863), wk = 0.0036900 k( 256) = ( 0.5118176 0.5118176 0.4763648), wk = 0.0036900 k( 257) = ( 0.5078784 0.5078784 0.4842432), wk = 0.0036900 k( 258) = ( 0.5039392 0.5039392 0.4921216), wk = 0.0036900 k( 259) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036900 k( 260) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036900 k( 261) = ( 0.5293650 0.0307720 0.0307720), wk = 0.0036900 k( 262) = ( 0.5587300 0.0615441 0.0615441), wk = 0.0036900 k( 263) = ( 0.5880950 0.0923161 0.0923161), wk = 0.0036900 k( 264) = ( 0.6174600 0.1230882 0.1230882), wk = 0.0036900 k( 265) = ( 0.6468250 0.1538602 0.1538602), wk = 0.0036900 k( 266) = ( 0.6761900 0.1846323 0.1846323), wk = 0.0036900 k( 267) = ( 0.7055550 0.2154043 0.2154043), wk = 0.0036900 k( 268) = ( 0.7349200 0.2461764 0.2461764), wk = 0.0036900 k( 269) = ( 0.7642850 0.2769484 0.2769484), wk = 0.0036900 k( 270) = ( 0.7936500 0.3077205 0.3077205), wk = 0.0036900 k( 271) = ( 0.8230150 0.3384925 0.3384925), wk = 0.0036900 Dense grid: 32563 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 278, 36) NL pseudopotentials 0.17 Mb ( 139, 80) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1018) G-vector shells 0.01 Mb ( 839) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 278, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.09 Mb ( 80, 2, 36) The potential is recalculated from file : ./Bi2Te3.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 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 7.0 secs Computing kpt #: 6 total cpu time spent up to now is 8.1 secs Computing kpt #: 7 total cpu time spent up to now is 9.2 secs Computing kpt #: 8 total cpu time spent up to now is 10.3 secs Computing kpt #: 9 total cpu time spent up to now is 11.4 secs Computing kpt #: 10 total cpu time spent up to now is 12.7 secs Computing kpt #: 11 total cpu time spent up to now is 13.9 secs Computing kpt #: 12 total cpu time spent up to now is 15.2 secs Computing kpt #: 13 total cpu time spent up to now is 16.5 secs Computing kpt #: 14 total cpu time spent up to now is 17.6 secs Computing kpt #: 15 total cpu time spent up to now is 18.7 secs Computing kpt #: 16 total cpu time spent up to now is 19.8 secs Computing kpt #: 17 total cpu time spent up to now is 20.8 secs Computing kpt #: 18 total cpu time spent up to now is 22.0 secs Computing kpt #: 19 total cpu time spent up to now is 23.0 secs Computing kpt #: 20 total cpu time spent up to now is 24.1 secs Computing kpt #: 21 total cpu time spent up to now is 25.2 secs Computing kpt #: 22 total cpu time spent up to now is 26.3 secs Computing kpt #: 23 total cpu time spent up to now is 27.4 secs Computing kpt #: 24 total cpu time spent up to now is 28.5 secs Computing kpt #: 25 total cpu time spent up to now is 29.6 secs Computing kpt #: 26 total cpu time spent up to now is 30.9 secs Computing kpt #: 27 total cpu time spent up to now is 32.1 secs Computing kpt #: 28 total cpu time spent up to now is 33.4 secs Computing kpt #: 29 total cpu time spent up to now is 34.7 secs Computing kpt #: 30 total cpu time spent up to now is 35.9 secs Computing kpt #: 31 total cpu time spent up to now is 37.1 secs Computing kpt #: 32 total cpu time spent up to now is 38.4 secs Computing kpt #: 33 total cpu time spent up to now is 39.6 secs Computing kpt #: 34 total cpu time spent up to now is 40.8 secs Computing kpt #: 35 total cpu time spent up to now is 42.1 secs Computing kpt #: 36 total cpu time spent up to now is 43.4 secs Computing kpt #: 37 total cpu time spent up to now is 44.6 secs Computing kpt #: 38 total cpu time spent up to now is 45.9 secs Computing kpt #: 39 total cpu time spent up to now is 47.1 secs Computing kpt #: 40 total cpu time spent up to now is 48.3 secs Computing kpt #: 41 total cpu time spent up to now is 49.6 secs Computing kpt #: 42 total cpu time spent up to now is 50.8 secs Computing kpt #: 43 total cpu time spent up to now is 52.0 secs Computing kpt #: 44 total cpu time spent up to now is 53.2 secs Computing kpt #: 45 total cpu time spent up to now is 54.5 secs Computing kpt #: 46 total cpu time spent up to now is 55.7 secs Computing kpt #: 47 total cpu time spent up to now is 57.0 secs Computing kpt #: 48 total cpu time spent up to now is 58.1 secs Computing kpt #: 49 total cpu time spent up to now is 59.2 secs Computing kpt #: 50 total cpu time spent up to now is 60.3 secs Computing kpt #: 51 total cpu time spent up to now is 61.4 secs Computing kpt #: 52 total cpu time spent up to now is 62.5 secs Computing kpt #: 53 total cpu time spent up to now is 63.5 secs Computing kpt #: 54 total cpu time spent up to now is 64.6 secs Computing kpt #: 55 total cpu time spent up to now is 65.7 secs Computing kpt #: 56 total cpu time spent up to now is 66.8 secs Computing kpt #: 57 total cpu time spent up to now is 67.9 secs Computing kpt #: 58 total cpu time spent up to now is 68.9 secs Computing kpt #: 59 total cpu time spent up to now is 70.0 secs Computing kpt #: 60 total cpu time spent up to now is 71.3 secs Computing kpt #: 61 total cpu time spent up to now is 72.5 secs Computing kpt #: 62 total cpu time spent up to now is 73.7 secs Computing kpt #: 63 total cpu time spent up to now is 75.0 secs Computing kpt #: 64 total cpu time spent up to now is 76.3 secs Computing kpt #: 65 total cpu time spent up to now is 77.5 secs Computing kpt #: 66 total cpu time spent up to now is 78.8 secs Computing kpt #: 67 total cpu time spent up to now is 80.0 secs Computing kpt #: 68 total cpu time spent up to now is 81.2 secs Computing kpt #: 69 total cpu time spent up to now is 82.4 secs Computing kpt #: 70 total cpu time spent up to now is 83.5 secs Computing kpt #: 71 total cpu time spent up to now is 84.7 secs Computing kpt #: 72 total cpu time spent up to now is 85.9 secs Computing kpt #: 73 total cpu time spent up to now is 87.1 secs Computing kpt #: 74 total cpu time spent up to now is 88.3 secs Computing kpt #: 75 total cpu time spent up to now is 89.5 secs Computing kpt #: 76 total cpu time spent up to now is 90.6 secs Computing kpt #: 77 total cpu time spent up to now is 91.8 secs Computing kpt #: 78 total cpu time spent up to now is 93.0 secs Computing kpt #: 79 total cpu time spent up to now is 94.1 secs Computing kpt #: 80 total cpu time spent up to now is 95.3 secs Computing kpt #: 81 total cpu time spent up to now is 96.4 secs Computing kpt #: 82 total cpu time spent up to now is 97.4 secs Computing kpt #: 83 total cpu time spent up to now is 98.4 secs Computing kpt #: 84 total cpu time spent up to now is 99.5 secs Computing kpt #: 85 total cpu time spent up to now is 100.5 secs Computing kpt #: 86 total cpu time spent up to now is 101.6 secs Computing kpt #: 87 total cpu time spent up to now is 102.6 secs Computing kpt #: 88 total cpu time spent up to now is 103.7 secs Computing kpt #: 89 total cpu time spent up to now is 104.7 secs Computing kpt #: 90 total cpu time spent up to now is 105.8 secs Computing kpt #: 91 total cpu time spent up to now is 106.9 secs Computing kpt #: 92 total cpu time spent up to now is 108.0 secs Computing kpt #: 93 total cpu time spent up to now is 109.1 secs Computing kpt #: 94 total cpu time spent up to now is 110.3 secs Computing kpt #: 95 total cpu time spent up to now is 111.6 secs Computing kpt #: 96 total cpu time spent up to now is 112.8 secs Computing kpt #: 97 total cpu time spent up to now is 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Computing kpt #: 113 total cpu time spent up to now is 131.7 secs Computing kpt #: 114 total cpu time spent up to now is 132.8 secs Computing kpt #: 115 total cpu time spent up to now is 134.1 secs Computing kpt #: 116 total cpu time spent up to now is 135.4 secs Computing kpt #: 117 total cpu time spent up to now is 136.7 secs Computing kpt #: 118 total cpu time spent up to now is 138.0 secs Computing kpt #: 119 total cpu time spent up to now is 139.1 secs Computing kpt #: 120 total cpu time spent up to now is 140.3 secs Computing kpt #: 121 total cpu time spent up to now is 141.6 secs Computing kpt #: 122 total cpu time spent up to now is 142.7 secs Computing kpt #: 123 total cpu time spent up to now is 143.8 secs Computing kpt #: 124 total cpu time spent up to now is 144.9 secs Computing kpt #: 125 total cpu time spent up to now is 146.0 secs Computing kpt #: 126 total cpu time spent up to now is 147.1 secs Computing kpt #: 127 total cpu time spent up to now is 148.2 secs Computing kpt #: 128 total cpu time spent up to now is 149.3 secs Computing kpt #: 129 total cpu time spent up to now is 150.3 secs Computing kpt #: 130 total cpu time spent up to now is 151.4 secs Computing kpt #: 131 total cpu time spent up to now is 152.5 secs Computing kpt #: 132 total cpu time spent up to now is 153.5 secs Computing kpt #: 133 total cpu time spent up to now is 154.7 secs Computing kpt #: 134 total cpu time spent up to now is 155.7 secs Computing kpt #: 135 total cpu time spent up to now is 156.8 secs Computing kpt #: 136 total cpu time spent up to now is 157.8 secs Computing kpt #: 137 total cpu time spent up to now is 158.9 secs Computing kpt #: 138 total cpu time spent up to now is 159.9 secs Computing kpt #: 139 total cpu time spent up to now is 161.0 secs Computing kpt #: 140 total cpu time spent up to now is 162.1 secs Computing kpt #: 141 total cpu time spent up to now is 163.2 secs Computing kpt #: 142 total cpu time spent up to now is 164.3 secs Computing kpt #: 143 total cpu time spent up to now is 165.4 secs Computing kpt #: 144 total cpu time spent up to now is 166.7 secs Computing kpt #: 145 total cpu time spent up to now is 168.0 secs Computing kpt #: 146 total cpu time spent up to now is 169.2 secs Computing kpt #: 147 total cpu time spent up to now is 170.5 secs Computing kpt #: 148 total cpu time spent up to now is 171.7 secs Computing kpt #: 149 total cpu time spent up to now is 173.1 secs Computing kpt #: 150 total cpu time spent up to now is 174.5 secs Computing kpt #: 151 total cpu time spent up to now is 175.8 secs Computing kpt #: 152 total cpu time spent up to now is 176.9 secs Computing kpt #: 153 total cpu time spent up to now is 178.0 secs Computing kpt #: 154 total cpu time spent up to now is 179.1 secs Computing kpt #: 155 total cpu time spent up to now is 180.2 secs Computing kpt #: 156 total cpu time spent up to now is 181.3 secs Computing kpt #: 157 total cpu time spent up to now is 182.3 secs Computing kpt #: 158 total cpu time spent up to now is 183.4 secs Computing kpt #: 159 total cpu time spent up to now is 184.5 secs Computing kpt #: 160 total cpu time spent up to now is 185.6 secs Computing kpt #: 161 total cpu time spent up to now is 186.7 secs Computing kpt #: 162 total cpu time spent up to now is 187.7 secs Computing kpt #: 163 total cpu time spent up to now is 188.8 secs Computing kpt #: 164 total cpu time spent up to now is 189.9 secs Computing kpt #: 165 total cpu time spent up to now is 191.0 secs Computing kpt #: 166 total cpu time spent up to now is 192.0 secs Computing kpt #: 167 total cpu time spent up to now is 193.1 secs Computing kpt #: 168 total cpu time spent up to now is 194.4 secs Computing kpt #: 169 total cpu time spent up to now is 195.6 secs Computing kpt #: 170 total cpu time spent up to now is 196.8 secs Computing kpt #: 171 total cpu time spent up to now is 198.1 secs Computing kpt #: 172 total cpu time spent up to now is 199.3 secs Computing kpt #: 173 total cpu time spent up to now is 200.4 secs Computing kpt #: 174 total cpu time spent up to now is 201.4 secs Computing kpt #: 175 total cpu time spent up to now is 202.5 secs Computing kpt #: 176 total cpu time spent up to now is 203.6 secs Computing kpt #: 177 total cpu time spent up to now is 204.6 secs Computing kpt #: 178 total cpu time spent up to now is 205.8 secs Computing kpt #: 179 total cpu time spent up to now is 207.0 secs Computing kpt #: 180 total cpu time spent up to now is 208.3 secs Computing kpt #: 181 total cpu time spent up to now is 209.6 secs Computing kpt #: 182 total cpu time spent up to now is 210.8 secs Computing kpt #: 183 total cpu time spent up to now is 212.6 secs Computing kpt #: 184 total cpu time spent up to now is 215.7 secs Computing kpt #: 185 total cpu time spent up to now is 217.3 secs Computing kpt #: 186 total cpu time spent up to now is 218.6 secs Computing kpt #: 187 total cpu time spent up to now is 219.8 secs Computing kpt #: 188 total cpu time spent up to now is 221.0 secs Computing kpt #: 189 total cpu time spent up to now is 222.2 secs Computing kpt #: 190 total cpu time spent up to now is 223.4 secs Computing kpt #: 191 total cpu time spent up to now is 224.6 secs Computing kpt #: 192 total cpu time spent up to now is 225.8 secs Computing kpt #: 193 total cpu time spent up to now is 227.1 secs Computing kpt #: 194 total cpu time spent up to now is 228.3 secs Computing kpt #: 195 total cpu time spent up to now is 229.5 secs Computing kpt #: 196 total cpu time spent up to now is 230.7 secs Computing kpt #: 197 total cpu time spent up to now is 232.0 secs Computing kpt #: 198 total cpu time spent up to now is 233.2 secs Computing kpt #: 199 total cpu time spent up to now is 234.5 secs Computing kpt #: 200 total cpu time spent up to now is 235.7 secs Computing kpt #: 201 total cpu time spent up to now is 236.9 secs Computing kpt #: 202 total cpu time spent up to now is 238.2 secs Computing kpt #: 203 total cpu time spent up to now is 239.4 secs Computing kpt #: 204 total cpu time spent up to now is 240.7 secs Computing kpt #: 205 total cpu time spent up to now is 241.9 secs Computing kpt #: 206 total cpu time spent up to now is 243.2 secs Computing kpt #: 207 total cpu time spent up to now is 244.5 secs Computing kpt #: 208 total cpu time spent up to now is 245.7 secs Computing kpt #: 209 total cpu time spent up to now is 247.0 secs Computing kpt #: 210 total cpu time spent up to now is 248.2 secs Computing kpt #: 211 total cpu time spent up to now is 249.5 secs Computing kpt #: 212 total cpu time spent up to now is 250.7 secs Computing kpt #: 213 total cpu time spent up to now is 252.0 secs Computing kpt #: 214 total cpu time spent up to now is 253.2 secs Computing kpt #: 215 total cpu time spent up to now is 254.5 secs Computing kpt #: 216 total cpu time spent up to now is 255.7 secs Computing kpt #: 217 total cpu time spent up to now is 257.0 secs Computing kpt #: 218 total cpu time spent up to now is 258.2 secs Computing kpt #: 219 total cpu time spent up to now is 259.5 secs Computing kpt #: 220 total cpu time spent up to now is 260.7 secs Computing kpt #: 221 total cpu time spent up to now is 261.9 secs Computing kpt #: 222 total cpu time spent up to now is 263.2 secs Computing kpt #: 223 total cpu time spent up to now is 264.4 secs Computing kpt #: 224 total cpu time spent up to now is 265.7 secs Computing kpt #: 225 total cpu time spent up to now is 266.9 secs Computing kpt #: 226 total cpu time spent up to now is 268.1 secs Computing kpt #: 227 total cpu time spent up to now is 269.3 secs Computing kpt #: 228 total cpu time spent up to now is 270.5 secs Computing kpt #: 229 total cpu time spent up to now is 271.7 secs Computing kpt #: 230 total cpu time spent up to now is 272.8 secs Computing kpt #: 231 total cpu time spent up to now is 273.9 secs Computing kpt #: 232 total cpu time spent up to now is 275.0 secs Computing kpt #: 233 total cpu time spent up to now is 276.1 secs Computing kpt #: 234 total cpu time spent up to now is 277.2 secs Computing kpt #: 235 total cpu time spent up to now is 278.3 secs Computing kpt #: 236 total cpu time spent up to now is 279.3 secs Computing kpt #: 237 total cpu time spent up to now is 280.4 secs Computing kpt #: 238 total cpu time spent up to now is 281.5 secs Computing kpt #: 239 total cpu time spent up to now is 282.6 secs Computing kpt #: 240 total cpu time spent up to now is 283.8 secs Computing kpt #: 241 total cpu time spent up to now is 285.1 secs Computing kpt #: 242 total cpu time spent up to now is 286.3 secs Computing kpt #: 243 total cpu time spent up to now is 287.5 secs Computing kpt #: 244 total cpu time spent up to now is 288.8 secs Computing kpt #: 245 total cpu time spent up to now is 290.0 secs Computing kpt #: 246 total cpu time spent up to now is 291.2 secs Computing kpt #: 247 total cpu time spent up to now is 292.5 secs Computing kpt #: 248 total cpu time spent up to now is 293.7 secs Computing kpt #: 249 total cpu time spent up to now is 295.0 secs Computing kpt #: 250 total cpu time spent up to now is 296.2 secs Computing kpt #: 251 total cpu time spent up to now is 297.5 secs Computing kpt #: 252 total cpu time spent up to now is 298.5 secs Computing kpt #: 253 total cpu time spent up to now is 299.6 secs Computing kpt #: 254 total cpu time spent up to now is 300.7 secs Computing kpt #: 255 total cpu time spent up to now is 301.8 secs Computing kpt #: 256 total cpu time spent up to now is 302.9 secs Computing kpt #: 257 total cpu time spent up to now is 304.0 secs Computing kpt #: 258 total cpu time spent up to now is 305.3 secs Computing kpt #: 259 total cpu time spent up to now is 306.4 secs Computing kpt #: 260 total cpu time spent up to now is 307.6 secs Computing kpt #: 261 total cpu time spent up to now is 308.9 secs Computing kpt #: 262 total cpu time spent up to now is 310.1 secs Computing kpt #: 263 total cpu time spent up to now is 311.4 secs Computing kpt #: 264 total cpu time spent up to now is 312.6 secs Computing kpt #: 265 total cpu time spent up to now is 313.8 secs Computing kpt #: 266 total cpu time spent up to now is 315.1 secs Computing kpt #: 267 total cpu time spent up to now is 316.4 secs Computing kpt #: 268 total cpu time spent up to now is 317.6 secs Computing kpt #: 269 total cpu time spent up to now is 318.9 secs Computing kpt #: 270 total cpu time spent up to now is 320.1 secs Computing kpt #: 271 total cpu time spent up to now is 321.3 secs ethr = 3.57E-11, avg # of iterations = 21.3 total cpu time spent up to now is 321.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4099 PWs) bands (ev): -7.2926 -7.2926 -6.4104 -6.4104 -5.5714 -5.5714 -2.9802 -2.9802 -2.4860 -2.4860 3.1284 3.1284 3.1899 3.1899 4.1488 4.1488 4.3789 4.3789 4.6645 4.6645 4.6905 4.6905 4.6986 4.6986 5.2862 5.2862 5.4359 5.4359 6.0645 6.0645 6.8069 6.8069 6.8380 6.8380 7.1657 7.1657 k = 0.0119-0.0266-0.0158 ( 4107 PWs) bands (ev): -7.2914 -7.2914 -6.4093 -6.4093 -5.5705 -5.5705 -2.9812 -2.9812 -2.4869 -2.4869 3.1194 3.1194 3.1878 3.1878 4.1447 4.1447 4.3736 4.3736 4.6695 4.6695 4.6768 4.6768 4.7138 4.7138 5.2364 5.2364 5.4727 5.4727 6.0636 6.0636 6.8013 6.8013 6.8547 6.8547 7.1804 7.1804 k = 0.0238-0.0531-0.0316 ( 4111 PWs) bands (ev): -7.2876 -7.2876 -6.4063 -6.4063 -5.5678 -5.5678 -2.9840 -2.9840 -2.4898 -2.4898 3.0950 3.0950 3.1792 3.1792 4.1328 4.1328 4.3596 4.3596 4.6412 4.6412 4.6936 4.6936 4.7422 4.7422 5.1434 5.1434 5.5248 5.5248 6.0658 6.0658 6.7897 6.7897 6.8982 6.8982 7.2233 7.2233 k = 0.0357-0.0797-0.0474 ( 4116 PWs) bands (ev): -7.2814 -7.2814 -6.4013 -6.4013 -5.5632 -5.5632 -2.9887 -2.9887 -2.4946 -2.4946 3.0593 3.0593 3.1612 3.1612 4.1129 4.1129 4.3419 4.3419 4.5908 4.5908 4.7248 4.7248 4.7809 4.7809 5.0436 5.0436 5.5537 5.5537 6.0819 6.0819 6.7731 6.7731 6.9625 6.9625 7.2912 7.2912 k = 0.0476-0.1063-0.0632 ( 4120 PWs) bands (ev): -7.2726 -7.2726 -6.3942 -6.3942 -5.5567 -5.5567 -2.9953 -2.9953 -2.5012 -2.5012 3.0156 3.0156 3.1329 3.1329 4.0841 4.0841 4.3259 4.3259 4.5232 4.5232 4.7560 4.7560 4.8254 4.8254 4.9540 4.9540 5.5504 5.5504 6.1202 6.1202 6.7516 6.7516 7.0426 7.0426 7.3800 7.3800 k = 0.0595-0.1328-0.0790 ( 4122 PWs) bands (ev): -7.2614 -7.2614 -6.3852 -6.3852 -5.5484 -5.5484 -3.0040 -3.0040 -2.5098 -2.5098 2.9659 2.9659 3.0949 3.0949 4.0446 4.0446 4.3142 4.3142 4.4419 4.4419 4.7566 4.7566 4.8543 4.8543 4.9252 4.9252 5.5187 5.5187 6.1797 6.1797 6.7250 6.7250 7.1336 7.1336 7.4853 7.4853 k = 0.0714-0.1594-0.0948 ( 4125 PWs) bands (ev): -7.2476 -7.2476 -6.3741 -6.3741 -5.5383 -5.5383 -3.0148 -3.0148 -2.5204 -2.5204 2.9118 2.9118 3.0485 3.0485 3.9928 3.9928 4.2998 4.2998 4.3583 4.3583 4.6972 4.6972 4.8750 4.8750 4.9767 4.9767 5.4685 5.4685 6.2536 6.2536 6.6937 6.6937 7.2315 7.2315 7.6023 7.6023 k = 0.0833-0.1859-0.1106 ( 4121 PWs) bands (ev): -7.2314 -7.2314 -6.3612 -6.3612 -5.5264 -5.5264 -3.0278 -3.0278 -2.5328 -2.5328 2.8547 2.8547 2.9954 2.9954 3.9274 3.9274 4.2344 4.2344 4.3235 4.3235 4.6222 4.6222 4.9037 4.9037 5.0455 5.0455 5.4092 5.4092 6.3358 6.3358 6.6581 6.6581 7.3333 7.3333 7.7255 7.7255 k = 0.0952-0.2125-0.1264 ( 4127 PWs) bands (ev): -7.2127 -7.2127 -6.3463 -6.3463 -5.5128 -5.5128 -3.0432 -3.0432 -2.5472 -2.5472 2.7956 2.7956 2.9370 2.9370 3.8464 3.8464 4.1427 4.1427 4.3129 4.3129 4.5555 4.5555 4.9291 4.9291 5.1179 5.1179 5.3485 5.3485 6.4216 6.4216 6.6196 6.6196 7.4362 7.4362 7.8471 7.8471 k = 0.1071-0.2391-0.1422 ( 4121 PWs) bands (ev): -7.1916 -7.1916 -6.3295 -6.3295 -5.4974 -5.4974 -3.0610 -3.0610 -2.5634 -2.5634 2.7356 2.7356 2.8747 2.8747 3.7490 3.7490 4.0559 4.0559 4.2894 4.2894 4.5094 4.5094 4.9444 4.9444 5.1888 5.1888 5.2956 5.2956 6.5032 6.5032 6.5842 6.5842 7.5380 7.5380 7.9539 7.9539 k = 0.1190-0.2656-0.1580 ( 4128 PWs) bands (ev): -7.1679 -7.1679 -6.3108 -6.3108 -5.4802 -5.4802 -3.0814 -3.0814 -2.5816 -2.5816 2.6755 2.6755 2.8094 2.8094 3.6372 3.6372 3.9784 3.9784 4.2433 4.2433 4.4895 4.4895 4.9423 4.9423 5.2344 5.2344 5.2802 5.2802 6.5175 6.5175 6.6147 6.6147 7.6359 7.6359 8.0237 8.0237 k = 0.1310-0.2922-0.1738 ( 4127 PWs) bands (ev): -7.1419 -7.1419 -6.2904 -6.2904 -5.4614 -5.4614 -3.1046 -3.1046 -2.6016 -2.6016 2.6162 2.6162 2.7418 2.7418 3.5157 3.5157 3.9088 3.9088 4.1798 4.1798 4.4883 4.4883 4.9180 4.9180 5.2262 5.2262 5.3348 5.3348 6.4782 6.4782 6.6975 6.6975 7.7259 7.7259 8.0412 8.0412 k = 0.1429-0.3188-0.1896 ( 4129 PWs) bands (ev): -7.1134 -7.1134 -6.2682 -6.2682 -5.4409 -5.4409 -3.1307 -3.1307 -2.6236 -2.6236 2.5583 2.5583 2.6722 2.6722 3.3891 3.3891 3.8450 3.8450 4.1080 4.1080 4.4944 4.4944 4.8755 4.8755 5.2275 5.2275 5.3908 5.3908 6.4371 6.4371 6.7820 6.7820 7.8019 7.8019 8.0246 8.0246 k = 0.1548-0.3453-0.2055 ( 4134 PWs) bands (ev): -7.0825 -7.0825 -6.2443 -6.2443 -5.4188 -5.4188 -3.1599 -3.1599 -2.6474 -2.6474 2.5024 2.5024 2.6009 2.6009 3.2613 3.2613 3.7850 3.7850 4.0329 4.0329 4.4996 4.4996 4.8250 4.8250 5.2393 5.2393 5.4365 5.4365 6.4009 6.4009 6.8633 6.8633 7.8527 7.8527 8.0035 8.0035 k = 0.1667-0.3719-0.2213 ( 4130 PWs) bands (ev): -7.0492 -7.0492 -6.2188 -6.2188 -5.3951 -5.3951 -3.1922 -3.1922 -2.6731 -2.6731 2.4489 2.4489 2.5276 2.5276 3.1352 3.1352 3.7278 3.7278 3.9570 3.9570 4.4966 4.4966 4.7777 4.7777 5.2557 5.2557 5.4674 5.4674 6.3735 6.3735 6.9392 6.9392 7.8654 7.8654 7.9997 7.9997 k = 0.1786-0.3985-0.2371 ( 4134 PWs) bands (ev): -7.0136 -7.0136 -6.1917 -6.1917 -5.3699 -5.3699 -3.2278 -3.2278 -2.7005 -2.7005 2.3980 2.3980 2.4523 2.4523 3.0133 3.0133 3.6726 3.6726 3.8816 3.8816 4.4781 4.4781 4.7432 4.7432 5.2727 5.2727 5.4806 5.4806 6.3583 6.3583 7.0077 7.0077 7.8504 7.8504 8.0076 8.0076 k = 0.1905-0.4250-0.2529 ( 4135 PWs) bands (ev): -6.9756 -6.9756 -6.1631 -6.1631 -5.3431 -5.3431 -3.2668 -3.2668 -2.7299 -2.7299 2.3470 2.3470 2.3771 2.3771 2.8979 2.8979 3.6188 3.6188 3.8076 3.8076 4.4404 4.4404 4.7264 4.7264 5.2867 5.2867 5.4760 5.4760 6.3567 6.3567 7.0669 7.0669 7.8303 7.8303 8.0112 8.0112 k = 0.2024-0.4516-0.2687 ( 4145 PWs) bands (ev): -6.9353 -6.9353 -6.1331 -6.1331 -5.3150 -5.3150 -3.3092 -3.3092 -2.7610 -2.7610 2.2791 2.2791 2.3185 2.3185 2.7907 2.7907 3.5660 3.5660 3.7356 3.7356 4.3873 4.3873 4.7242 4.7242 5.2926 5.2926 5.4583 5.4583 6.3676 6.3676 7.1154 7.1154 7.8149 7.8149 8.0084 8.0084 k = 0.2143-0.4781-0.2845 ( 4151 PWs) bands (ev): -6.8926 -6.8926 -6.1018 -6.1018 -5.2854 -5.2854 -3.3549 -3.3549 -2.7940 -2.7940 2.1931 2.1931 2.2772 2.2772 2.6934 2.6934 3.5136 3.5136 3.6665 3.6665 4.3253 4.3253 4.7304 4.7304 5.2815 5.2815 5.4389 5.4389 6.3875 6.3875 7.1532 7.1532 7.8055 7.8055 8.0041 8.0041 k = 0.2262-0.5047-0.3003 ( 4147 PWs) bands (ev): -6.8477 -6.8477 -6.0693 -6.0693 -5.2546 -5.2546 -3.4041 -3.4041 -2.8288 -2.8288 2.1000 2.1000 2.2426 2.2426 2.6067 2.6067 3.4609 3.4609 3.6009 3.6009 4.2588 4.2588 4.7404 4.7404 5.2444 5.2444 5.4304 5.4304 6.4117 6.4117 7.1822 7.1822 7.7981 7.7981 8.0054 8.0054 k = 0.2381-0.5313-0.3161 ( 4147 PWs) bands (ev): -6.8006 -6.8006 -6.0358 -6.0358 -5.2225 -5.2225 -3.4565 -3.4565 -2.8654 -2.8654 2.0020 2.0020 2.2131 2.2131 2.5305 2.5305 3.4072 3.4072 3.5399 3.5399 4.1908 4.1908 4.7510 4.7510 5.1843 5.1843 5.4337 5.4337 6.4355 6.4355 7.2060 7.2060 7.7866 7.7866 8.0187 8.0187 k = 0.2500-0.5578-0.3319 ( 4146 PWs) bands (ev): -6.7512 -6.7512 -6.0014 -6.0014 -5.1892 -5.1892 -3.5121 -3.5121 -2.9039 -2.9039 1.9008 1.9008 2.1883 2.1883 2.4643 2.4643 3.3521 3.3521 3.4840 3.4840 4.1226 4.1226 4.7598 4.7598 5.1112 5.1112 5.4430 5.4430 6.4550 6.4550 7.2289 7.2289 7.7680 7.7680 8.0460 8.0460 k = 0.2619-0.5844-0.3477 ( 4139 PWs) bands (ev): -6.6997 -6.6997 -5.9662 -5.9662 -5.1548 -5.1548 -3.5707 -3.5707 -2.9442 -2.9442 1.7979 1.7979 2.1682 2.1682 2.4070 2.4070 3.2953 3.2953 3.4336 3.4336 4.0552 4.0552 4.7630 4.7630 5.0342 5.0342 5.4546 5.4546 6.4672 6.4672 7.2548 7.2548 7.7433 7.7433 8.0843 8.0843 k = 0.2738-0.6110-0.3635 ( 4136 PWs) bands (ev): -6.6460 -6.6460 -5.9304 -5.9304 -5.1194 -5.1194 -3.6322 -3.6322 -2.9863 -2.9863 1.6947 1.6947 2.1526 2.1526 2.3580 2.3580 3.2373 3.2373 3.3884 3.3884 3.9891 3.9891 4.7525 4.7525 4.9643 4.9643 5.4670 5.4670 6.4708 6.4708 7.2855 7.2855 7.7156 7.7156 8.1294 8.1294 k = 0.2857-0.6375-0.3793 ( 4135 PWs) bands (ev): -6.5903 -6.5903 -5.8942 -5.8942 -5.0833 -5.0833 -3.6961 -3.6961 -3.0303 -3.0303 1.5926 1.5926 2.1413 2.1413 2.3165 2.3165 3.1788 3.1788 3.3477 3.3477 3.9247 3.9247 4.7143 4.7143 4.9175 4.9175 5.4793 5.4793 6.4656 6.4656 7.3209 7.3209 7.6881 7.6881 8.1777 8.1777 k = 0.2976-0.6641-0.3951 ( 4127 PWs) bands (ev): -6.5325 -6.5325 -5.8577 -5.8577 -5.0464 -5.0464 -3.7622 -3.7622 -3.0761 -3.0761 1.4924 1.4924 2.1336 2.1336 2.2822 2.2822 3.1205 3.1205 3.3110 3.3110 3.8623 3.8623 4.6443 4.6443 4.8992 4.8992 5.4914 5.4914 6.4525 6.4525 7.3583 7.3583 7.6649 7.6649 8.2266 8.2266 k = 0.3095-0.6907-0.4109 ( 4133 PWs) bands (ev): -6.4728 -6.4728 -5.8213 -5.8213 -5.0090 -5.0090 -3.8302 -3.8302 -3.1236 -3.1236 1.3952 1.3952 2.1288 2.1288 2.2554 2.2554 3.0630 3.0630 3.2778 3.2778 3.8021 3.8021 4.5559 4.5559 4.8973 4.8973 5.5031 5.5031 6.4331 6.4331 7.3919 7.3919 7.6518 7.6518 8.2743 8.2743 k = 0.3214-0.7172-0.4267 ( 4135 PWs) bands (ev): -6.4111 -6.4111 -5.7850 -5.7850 -4.9715 -4.9715 -3.8993 -3.8993 -3.1729 -3.1729 1.3014 1.3014 2.1256 2.1256 2.2366 2.2366 3.0068 3.0068 3.2477 3.2477 3.7442 3.7442 4.4594 4.4594 4.9020 4.9020 5.5142 5.5142 6.4089 6.4089 7.4129 7.4129 7.6570 7.6570 8.3195 8.3195 k = 0.3333-0.7438-0.4425 ( 4147 PWs) bands (ev): -6.3476 -6.3476 -5.7493 -5.7493 -4.9343 -4.9343 -3.9691 -3.9691 -3.2238 -3.2238 1.2118 1.2118 2.1224 2.1224 2.2269 2.2269 2.9523 2.9523 3.2206 3.2206 3.6888 3.6888 4.3595 4.3595 4.9094 4.9094 5.5249 5.5249 6.3814 6.3814 7.4158 7.4158 7.6852 7.6852 8.3615 8.3615 k = 0.3452-0.7703-0.4583 ( 4150 PWs) bands (ev): -6.2824 -6.2824 -5.7142 -5.7142 -4.8980 -4.8980 -4.0387 -4.0387 -3.2762 -3.2762 1.1266 1.1266 2.1184 2.1184 2.2267 2.2267 2.8998 2.8998 3.1963 3.1963 3.6360 3.6360 4.2587 4.2587 4.9177 4.9177 5.5352 5.5352 6.3517 6.3517 7.4039 7.4039 7.7323 7.7323 8.3997 8.3997 k = 0.3571-0.7969-0.4741 ( 4144 PWs) bands (ev): -6.2154 -6.2154 -5.6802 -5.6802 -4.8636 -4.8636 -4.1066 -4.1066 -3.3299 -3.3299 1.0464 1.0464 2.1139 2.1139 2.2350 2.2350 2.8497 2.8497 3.1747 3.1747 3.5859 3.5859 4.1581 4.1581 4.9263 4.9263 5.5452 5.5452 6.3211 6.3211 7.3840 7.3840 7.7910 7.7910 8.4341 8.4341 k = 0.3690-0.8235-0.4899 ( 4140 PWs) bands (ev): -6.1469 -6.1469 -5.6474 -5.6474 -4.8329 -4.8329 -4.1712 -4.1712 -3.3849 -3.3849 0.9713 0.9713 2.1099 2.1099 2.2499 2.2499 2.8024 2.8024 3.1556 3.1556 3.5386 3.5386 4.0586 4.0586 4.9347 4.9347 5.5547 5.5547 6.2902 6.2902 7.3608 7.3608 7.8559 7.8559 8.4646 8.4646 k = 0.3810-0.8500-0.5057 ( 4152 PWs) bands (ev): -6.0770 -6.0770 -5.6161 -5.6161 -4.8083 -4.8083 -4.2296 -4.2296 -3.4410 -3.4410 0.9019 0.9019 2.1076 2.1076 2.2695 2.2695 2.7586 2.7586 3.1390 3.1390 3.4943 3.4943 3.9610 3.9610 4.9427 4.9427 5.5639 5.5639 6.2598 6.2598 7.3369 7.3369 7.9238 7.9238 8.4917 8.4917 k = 0.3929-0.8766-0.5215 ( 4153 PWs) bands (ev): -6.0059 -6.0059 -5.5866 -5.5866 -4.7938 -4.7938 -4.2777 -4.2777 -3.4978 -3.4978 0.8382 0.8382 2.1073 2.1073 2.2919 2.2919 2.7190 2.7190 3.1249 3.1249 3.4531 3.4531 3.8659 3.8659 4.9502 4.9502 5.5727 5.5727 6.2304 6.2304 7.3135 7.3135 7.9927 7.9927 8.5157 8.5157 k = 0.4048-0.9032-0.5373 ( 4156 PWs) bands (ev): -5.9337 -5.9337 -5.5591 -5.5591 -4.7941 -4.7941 -4.3106 -4.3106 -3.5552 -3.5552 0.7806 0.7806 2.1094 2.1094 2.3150 2.3150 2.6849 2.6849 3.1129 3.1129 3.4151 3.4151 3.7741 3.7741 4.9571 4.9571 5.5812 5.5812 6.2025 6.2025 7.2915 7.2915 8.0612 8.0612 8.5370 8.5370 k = 0.4167-0.9297-0.5531 ( 4158 PWs) bands (ev): -5.8608 -5.8608 -5.5338 -5.5338 -4.8127 -4.8127 -4.3245 -4.3245 -3.6128 -3.6128 0.7292 0.7292 2.1139 2.1139 2.3364 2.3364 2.6583 2.6583 3.1031 3.1031 3.3805 3.3805 3.6863 3.6863 4.9633 4.9633 5.5891 5.5891 6.1766 6.1766 7.2714 7.2714 8.1277 8.1277 8.5562 8.5562 k = 0.4286-0.9563-0.5689 ( 4153 PWs) bands (ev): -5.7877 -5.7877 -5.5107 -5.5107 -4.8494 -4.8494 -4.3197 -4.3197 -3.6702 -3.6702 0.6843 0.6843 2.1205 2.1205 2.3528 2.3528 2.6417 2.6417 3.0950 3.0950 3.3497 3.3497 3.6035 3.6035 4.9688 4.9688 5.5966 5.5966 6.1531 6.1531 7.2536 7.2536 8.1910 8.1910 8.5738 8.5738 k = 0.4405-0.9829-0.5848 ( 4147 PWs) bands (ev): -5.7152 -5.7152 -5.4897 -5.4897 -4.9001 -4.9001 -4.2999 -4.2999 -3.7268 -3.7268 0.6460 0.6460 2.1289 2.1289 2.3613 2.3613 2.6372 2.6372 3.0884 3.0884 3.3230 3.3230 3.5268 3.5268 4.9735 4.9735 5.6033 5.6033 6.1323 6.1323 7.2381 7.2381 8.2494 8.2494 8.5901 8.5901 k = 0.4524-1.0094-0.6006 ( 4144 PWs) bands (ev): -5.6449 -5.6449 -5.4701 -5.4701 -4.9598 -4.9598 -4.2703 -4.2703 -3.7818 -3.7818 0.6145 0.6145 2.1386 2.1386 2.3612 2.3612 2.6445 2.6445 3.0827 3.0827 3.3009 3.3009 3.4577 3.4577 4.9775 4.9775 5.6092 5.6092 6.1147 6.1147 7.2253 7.2253 8.3009 8.3009 8.6051 8.6051 k = 0.4643-1.0360-0.6164 ( 4146 PWs) bands (ev): -5.5805 -5.5805 -5.4497 -5.4497 -5.0236 -5.0236 -4.2356 -4.2356 -3.8337 -3.8337 0.5898 0.5898 2.1486 2.1486 2.3547 2.3547 2.6599 2.6599 3.0774 3.0774 3.2845 3.2845 3.3982 3.3982 4.9806 4.9806 5.6140 5.6140 6.1005 6.1005 7.2152 7.2152 8.3437 8.3437 8.6188 8.6188 k = 0.4762-1.0625-0.6322 ( 4150 PWs) bands (ev): -5.5299 -5.5299 -5.4236 -5.4236 -5.0865 -5.0865 -4.2008 -4.2008 -3.8797 -3.8797 0.5721 0.5721 2.1577 2.1577 2.3459 2.3459 2.6777 2.6777 3.0725 3.0725 3.2748 3.2748 3.3504 3.3504 4.9828 4.9828 5.6177 5.6177 6.0902 6.0902 7.2080 7.2080 8.3756 8.3756 8.6302 8.6302 k = 0.4881-1.0891-0.6480 ( 4148 PWs) bands (ev): -5.5017 -5.5017 -5.3908 -5.3908 -5.1397 -5.1397 -4.1725 -4.1725 -3.9141 -3.9141 0.5615 0.5615 2.1643 2.1643 2.3385 2.3385 2.6916 2.6916 3.0685 3.0685 3.2726 3.2726 3.3167 3.3167 4.9841 4.9841 5.6199 5.6199 6.0838 6.0838 7.2036 7.2036 8.3954 8.3954 8.6382 8.6382 k = 0.5000-1.1157-0.6638 ( 4150 PWs) bands (ev): -5.4936 -5.4936 -5.3728 -5.3728 -5.1632 -5.1632 -4.1610 -4.1610 -3.9276 -3.9276 0.5579 0.5579 2.1668 2.1668 2.3357 2.3357 2.6969 2.6969 3.0670 3.0670 3.2744 3.2744 3.3027 3.3027 4.9846 4.9846 5.6207 5.6207 6.0817 6.0817 7.2021 7.2021 8.4020 8.4020 8.6410 8.6410 k = 0.5000-1.1157-0.6638 ( 4150 PWs) bands (ev): -5.4936 -5.4936 -5.3728 -5.3728 -5.1632 -5.1632 -4.1610 -4.1610 -3.9276 -3.9276 0.5579 0.5579 2.1668 2.1668 2.3357 2.3357 2.6969 2.6969 3.0670 3.0670 3.2744 3.2744 3.3027 3.3027 4.9846 4.9846 5.6207 5.6207 6.0817 6.0817 7.2021 7.2021 8.4020 8.4020 8.6410 8.6410 k = 0.5000-1.0990-0.6918 ( 4142 PWs) bands (ev): -5.4923 -5.4923 -5.3718 -5.3718 -5.1625 -5.1625 -4.1619 -4.1619 -3.9292 -3.9292 0.5590 0.5590 2.1599 2.1599 2.3273 2.3273 2.6945 2.6945 3.0796 3.0796 3.2710 3.2710 3.3143 3.3143 4.9687 4.9687 5.5789 5.5789 6.1276 6.1276 7.2158 7.2158 8.4001 8.4001 8.6417 8.6417 k = 0.5000-1.0824-0.7197 ( 4144 PWs) bands (ev): -5.4887 -5.4887 -5.3687 -5.3687 -5.1603 -5.1603 -4.1646 -4.1646 -3.9338 -3.9338 0.5622 0.5622 2.1401 2.1401 2.3031 2.3031 2.6891 2.6891 3.1141 3.1141 3.2688 3.2688 3.3413 3.3413 4.9227 4.9227 5.4831 5.4831 6.2352 6.2352 7.2558 7.2558 8.3943 8.3943 8.6436 8.6436 k = 0.5000-1.0657-0.7477 ( 4148 PWs) bands (ev): -5.4827 -5.4827 -5.3636 -5.3636 -5.1568 -5.1568 -4.1691 -4.1691 -3.9414 -3.9414 0.5676 0.5676 2.1091 2.1091 2.2654 2.2654 2.6842 2.6842 3.1617 3.1617 3.2742 3.2742 3.3783 3.3783 4.8508 4.8508 5.3673 5.3673 6.3695 6.3695 7.3190 7.3190 8.3842 8.3842 8.6469 8.6469 k = 0.5000-1.0491-0.7757 ( 4148 PWs) bands (ev): -5.4742 -5.4742 -5.3564 -5.3564 -5.1518 -5.1518 -4.1754 -4.1754 -3.9522 -3.9522 0.5750 0.5750 2.0692 2.0692 2.2176 2.2176 2.6816 2.6816 3.2072 3.2072 3.2966 3.2966 3.4234 3.4234 4.7585 4.7585 5.2447 5.2447 6.5153 6.5153 7.4009 7.4009 8.3694 8.3694 8.6515 8.6515 k = 0.5000-1.0325-0.8037 ( 4152 PWs) bands (ev): -5.4634 -5.4634 -5.3472 -5.3472 -5.1455 -5.1455 -4.1836 -4.1836 -3.9660 -3.9660 0.5846 0.5846 2.0229 2.0229 2.1629 2.1629 2.6820 2.6820 3.2332 3.2332 3.3484 3.3484 3.4748 3.4748 4.6516 4.6516 5.1197 5.1197 6.6665 6.6665 7.4969 7.4969 8.3500 8.3500 8.6575 8.6575 k = 0.5000-1.0158-0.8316 ( 4148 PWs) bands (ev): -5.4501 -5.4501 -5.3359 -5.3359 -5.1378 -5.1378 -4.1937 -4.1937 -3.9829 -3.9829 0.5963 0.5963 1.9725 1.9725 2.1040 2.1040 2.6851 2.6851 3.2456 3.2456 3.4205 3.4205 3.5308 3.5308 4.5356 4.5356 4.9941 4.9941 6.8198 6.8198 7.6017 7.6017 8.3268 8.3268 8.6650 8.6650 k = 0.5000-0.9992-0.8596 ( 4156 PWs) bands (ev): -5.4345 -5.4345 -5.3227 -5.3227 -5.1287 -5.1287 -4.2057 -4.2057 -4.0029 -4.0029 0.6100 0.6100 1.9201 1.9201 2.0431 2.0431 2.6902 2.6902 3.2536 3.2536 3.5009 3.5009 3.5897 3.5897 4.4147 4.4147 4.8692 4.8692 6.9730 6.9730 7.7088 7.7088 8.3027 8.3027 8.6743 8.6743 k = 0.5000-0.9825-0.8876 ( 4154 PWs) bands (ev): -5.4165 -5.4165 -5.3075 -5.3075 -5.1184 -5.1184 -4.2197 -4.2197 -4.0260 -4.0260 0.6257 0.6257 1.8671 1.8671 1.9817 1.9817 2.6968 2.6968 3.2599 3.2599 3.5848 3.5848 3.6498 3.6498 4.2927 4.2927 4.7462 4.7462 7.1241 7.1241 7.8081 7.8081 8.2850 8.2850 8.6857 8.6857 k = 0.5000-0.9659-0.9156 ( 4160 PWs) bands (ev): -5.3962 -5.3962 -5.2903 -5.2903 -5.1068 -5.1068 -4.2358 -4.2358 -4.0522 -4.0522 0.6433 0.6433 1.8150 1.8150 1.9210 1.9210 2.7044 2.7044 3.2645 3.2645 3.6689 3.6689 3.7096 3.7096 4.1737 4.1737 4.6270 4.6270 7.2711 7.2711 7.8812 7.8812 8.2903 8.2903 8.6999 8.6999 k = 0.5000-0.9492-0.9435 ( 4164 PWs) bands (ev): -5.3735 -5.3735 -5.2712 -5.2712 -5.0940 -5.0940 -4.2539 -4.2539 -4.0815 -4.0815 0.6629 0.6629 1.7647 1.7647 1.8618 1.8618 2.7121 2.7121 3.2665 3.2665 3.7459 3.7459 3.7689 3.7689 4.0638 4.0638 4.5146 4.5146 7.4119 7.4119 7.9062 7.9062 8.3386 8.3386 8.7176 8.7176 k = 0.5000-0.9326-0.9715 ( 4160 PWs) bands (ev): -5.3484 -5.3484 -5.2503 -5.2503 -5.0800 -5.0800 -4.2742 -4.2742 -4.1139 -4.1139 0.6842 0.6842 1.7170 1.7170 1.8050 1.8050 2.7191 2.7191 3.2642 3.2642 3.7929 3.7929 3.8281 3.8281 3.9836 3.9836 4.4139 4.4139 7.5435 7.5435 7.8838 7.8838 8.4280 8.4280 8.7399 8.7399 k = 0.5000-0.9159-0.9995 ( 4166 PWs) bands (ev): -5.3211 -5.3211 -5.2275 -5.2275 -5.0649 -5.0649 -4.2967 -4.2967 -4.1493 -4.1493 0.7073 0.7073 1.6727 1.6727 1.7513 1.7513 2.7244 2.7244 3.2550 3.2550 3.7752 3.7752 3.8570 3.8570 3.9935 3.9935 4.3337 4.3337 7.6606 7.6606 7.8348 7.8348 8.5371 8.5371 8.7690 8.7690 k = 0.5000-0.8993-1.0275 ( 4178 PWs) bands (ev): -5.2915 -5.2915 -5.2029 -5.2029 -5.0488 -5.0488 -4.3215 -4.3215 -4.1877 -4.1877 0.7320 0.7320 1.6322 1.6322 1.7010 1.7010 2.7264 2.7264 3.2355 3.2355 3.7080 3.7080 3.8606 3.8606 4.0657 4.0657 4.2866 4.2866 7.7228 7.7228 7.8096 7.8096 8.6435 8.6435 8.8107 8.8107 k = 0.5000-0.8826-1.0554 ( 4178 PWs) bands (ev): -5.2597 -5.2597 -5.1766 -5.1766 -5.0316 -5.0316 -4.3485 -4.3485 -4.2291 -4.2291 0.7582 0.7582 1.5958 1.5958 1.6550 1.6550 2.7231 2.7231 3.2026 3.2026 3.6415 3.6415 3.8366 3.8366 4.1501 4.1501 4.2803 4.2803 7.6627 7.6627 7.8791 7.8791 8.7185 8.7185 8.8785 8.8785 k = 0.5000-0.8660-1.0834 ( 4180 PWs) bands (ev): -5.2257 -5.2257 -5.1486 -5.1486 -5.0135 -5.0135 -4.3779 -4.3779 -4.2733 -4.2733 0.7858 0.7858 1.5640 1.5640 1.6135 1.6135 2.7116 2.7116 3.1561 3.1561 3.5855 3.5855 3.7957 3.7957 4.2371 4.2371 4.3071 4.3071 7.5772 7.5772 7.9476 7.9476 8.7440 8.7440 8.9692 8.9692 k = 0.5000-0.8494-1.1114 ( 4176 PWs) bands (ev): -5.1896 -5.1896 -5.1190 -5.1190 -4.9945 -4.9945 -4.4096 -4.4096 -4.3203 -4.3203 0.8146 0.8146 1.5366 1.5366 1.5773 1.5773 2.6890 2.6890 3.0994 3.0994 3.5373 3.5373 3.7566 3.7566 4.3233 4.3233 4.3544 4.3544 7.4845 7.4845 7.9969 7.9969 8.7283 8.7283 9.0529 9.0529 k = 0.5000-0.8327-1.1394 ( 4174 PWs) bands (ev): -5.1515 -5.1515 -5.0878 -5.0878 -4.9746 -4.9746 -4.4436 -4.4436 -4.3699 -4.3699 0.8445 0.8445 1.5134 1.5134 1.5471 1.5471 2.6528 2.6528 3.0371 3.0371 3.4929 3.4929 3.7313 3.7313 4.3999 4.3999 4.4211 4.4211 7.3879 7.3879 8.0245 8.0245 8.6855 8.6855 9.1193 9.1193 k = 0.5000-0.8161-1.1673 ( 4174 PWs) bands (ev): -5.1115 -5.1115 -5.0551 -5.0551 -4.9539 -4.9539 -4.4799 -4.4799 -4.4221 -4.4221 0.8753 0.8753 1.4936 1.4936 1.5241 1.5241 2.6023 2.6023 2.9715 2.9715 3.4540 3.4540 3.7218 3.7218 4.4641 4.4641 4.5046 4.5046 7.2889 7.2889 8.0297 8.0297 8.6313 8.6313 9.1747 9.1747 k = 0.5000-0.7994-1.1953 ( 4172 PWs) bands (ev): -5.0699 -5.0699 -5.0211 -5.0211 -4.9322 -4.9322 -4.5186 -4.5186 -4.4766 -4.4766 0.9069 0.9069 1.4766 1.4766 1.5092 1.5092 2.5397 2.5397 2.9022 2.9022 3.4251 3.4251 3.7251 3.7251 4.5278 4.5278 4.5901 4.5901 7.1886 7.1886 8.0122 8.0122 8.5772 8.5772 9.2173 9.2173 k = 0.5000-0.7828-1.2233 ( 4166 PWs) bands (ev): -5.0270 -5.0270 -4.9858 -4.9858 -4.9092 -4.9092 -4.5598 -4.5598 -4.5332 -4.5332 0.9391 0.9391 1.4627 1.4627 1.5024 1.5024 2.4687 2.4687 2.8281 2.8281 3.4092 3.4092 3.7374 3.7374 4.5922 4.5922 4.6749 4.6749 7.0881 7.0881 7.9733 7.9733 8.5296 8.5296 9.2434 9.2434 k = 0.5000-0.7661-1.2513 ( 4166 PWs) bands (ev): -4.9837 -4.9837 -4.9493 -4.9493 -4.8845 -4.8845 -4.6039 -4.6039 -4.5908 -4.5908 0.9717 0.9717 1.4526 1.4526 1.5028 1.5028 2.3933 2.3933 2.7492 2.7492 3.4062 3.4062 3.7558 3.7558 4.6565 4.6565 4.7583 4.7583 6.9882 6.9882 7.9160 7.9160 8.4905 8.4905 9.2542 9.2542 k = 0.5000-0.7495-1.2793 ( 4170 PWs) bands (ev): -4.9418 -4.9418 -4.9116 -4.9116 -4.8567 -4.8567 -4.6561 -4.6561 -4.6442 -4.6442 1.0047 1.0047 1.4469 1.4469 1.5097 1.5097 2.3166 2.3166 2.6670 2.6670 3.4144 3.4144 3.7787 3.7787 4.7202 4.7202 4.8400 4.8400 6.8900 6.8900 7.8448 7.8448 8.4587 8.4587 9.2537 9.2537 k = 0.5000-0.7328-1.3072 ( 4176 PWs) bands (ev): -4.9042 -4.9042 -4.8728 -4.8728 -4.8238 -4.8238 -4.7161 -4.7161 -4.6924 -4.6924 1.0380 1.0380 1.4455 1.4455 1.5226 1.5226 2.2413 2.2413 2.5834 2.5834 3.4314 3.4314 3.8049 3.8049 4.7824 4.7824 4.9194 4.9194 6.7944 6.7944 7.7646 7.7646 8.4322 8.4322 9.2456 9.2456 k = 0.5000-0.7162-1.3352 ( 4178 PWs) bands (ev): -4.8755 -4.8755 -4.8335 -4.8335 -4.7857 -4.7857 -4.7746 -4.7746 -4.7398 -4.7398 1.0718 1.0718 1.4482 1.4482 1.5410 1.5410 2.1692 2.1692 2.5002 2.5002 3.4553 3.4553 3.8336 3.8336 4.8426 4.8426 4.9960 4.9960 6.7026 6.7026 7.6796 7.6796 8.4088 8.4088 9.2320 9.2320 k = 0.5000-0.6996-1.3632 ( 4176 PWs) bands (ev): -4.8745 -4.8745 -4.8183 -4.8183 -4.7999 -4.7999 -4.7842 -4.7842 -4.7327 -4.7327 1.1060 1.1060 1.4544 1.4544 1.5643 1.5643 2.1020 2.1020 2.4192 2.4192 3.4846 3.4846 3.8642 3.8642 4.8997 4.8997 5.0690 5.0690 6.6159 6.6159 7.5930 7.5930 8.3870 8.3870 9.2145 9.2145 k = 0.5000-0.6829-1.3912 ( 4166 PWs) bands (ev): -4.9266 -4.9266 -4.8491 -4.8491 -4.8060 -4.8060 -4.7485 -4.7485 -4.6808 -4.6808 1.1409 1.1409 1.4630 1.4630 1.5919 1.5919 2.0414 2.0414 2.3419 2.3419 3.5181 3.5181 3.8964 3.8964 4.9529 4.9529 5.1377 5.1377 6.5359 6.5359 7.5075 7.5075 8.3656 8.3656 9.1939 9.1939 k = 0.8230-0.6138-1.2639 ( 4166 PWs) bands (ev): -4.9266 -4.9266 -4.8491 -4.8491 -4.8060 -4.8060 -4.7485 -4.7485 -4.6808 -4.6808 1.1409 1.1409 1.4630 1.4630 1.5919 1.5919 2.0414 2.0414 2.3419 2.3419 3.5181 3.5181 3.8964 3.8964 4.9529 4.9529 5.1377 5.1377 6.5359 6.5359 7.5075 7.5075 8.3656 8.3656 9.1939 9.1939 k = 0.8161-0.5985-1.2357 ( 4170 PWs) bands (ev): -4.9927 -4.9927 -4.9027 -4.9027 -4.7873 -4.7873 -4.7066 -4.7066 -4.6238 -4.6238 1.1768 1.1768 1.4730 1.4730 1.6230 1.6230 1.9883 1.9883 2.2696 2.2696 3.5553 3.5553 3.9301 3.9301 5.0010 5.0010 5.2013 5.2013 6.4638 6.4638 7.4246 7.4246 8.3438 8.3438 9.1705 9.1705 k = 0.8093-0.5832-1.2074 ( 4170 PWs) bands (ev): -5.0617 -5.0617 -4.9585 -4.9585 -4.7680 -4.7680 -4.6641 -4.6641 -4.5637 -4.5637 1.2131 1.2131 1.4827 1.4827 1.6561 1.6561 1.9450 1.9450 2.2054 2.2054 3.5952 3.5952 3.9647 3.9647 5.0419 5.0419 5.2578 5.2578 6.4030 6.4030 7.3469 7.3469 8.3214 8.3214 9.1449 9.1449 k = 0.8024-0.5678-1.1792 ( 4166 PWs) bands (ev): -5.1321 -5.1321 -5.0156 -5.0156 -4.7497 -4.7497 -4.6213 -4.6213 -4.5012 -4.5012 1.2495 1.2495 1.4909 1.4909 1.6891 1.6891 1.9127 1.9127 2.1527 2.1527 3.6373 3.6373 4.0002 4.0002 5.0736 5.0736 5.3059 5.3059 6.3558 6.3558 7.2762 7.2762 8.2984 8.2984 9.1174 9.1174 k = 0.7955-0.5525-1.1510 ( 4166 PWs) bands (ev): -5.2033 -5.2033 -5.0739 -5.0739 -4.7324 -4.7324 -4.5784 -4.5784 -4.4365 -4.4365 1.2843 1.2843 1.4975 1.4975 1.7180 1.7180 1.8926 1.8926 2.1160 2.1160 3.6811 3.6811 4.0361 4.0361 5.0939 5.0939 5.3442 5.3442 6.3248 6.3248 7.2142 7.2142 8.2745 8.2745 9.0884 9.0884 k = 0.7887-0.5372-1.1227 ( 4162 PWs) bands (ev): -5.2750 -5.2750 -5.1332 -5.1332 -4.7164 -4.7164 -4.5355 -4.5355 -4.3699 -4.3699 1.3149 1.3149 1.5052 1.5052 1.7349 1.7349 1.8885 1.8885 2.1001 2.1001 3.7263 3.7263 4.0723 4.0723 5.1009 5.1009 5.3721 5.3721 6.3114 6.3114 7.1624 7.1624 8.2498 8.2498 9.0581 9.0581 k = 0.7818-0.5218-1.0945 ( 4164 PWs) bands (ev): -5.3469 -5.3469 -5.1932 -5.1932 -4.7018 -4.7018 -4.4929 -4.4929 -4.3016 -4.3016 1.3368 1.3368 1.5195 1.5195 1.7321 1.7321 1.9057 1.9057 2.1063 2.1063 3.7726 3.7726 4.1088 4.1088 5.0934 5.0934 5.3893 5.3893 6.3160 6.3160 7.1221 7.1221 8.2245 8.2245 9.0267 9.0267 k = 0.7749-0.5065-1.0662 ( 4166 PWs) bands (ev): -5.4190 -5.4190 -5.2538 -5.2538 -4.6886 -4.6886 -4.4507 -4.4507 -4.2315 -4.2315 1.3469 1.3469 1.5454 1.5454 1.7131 1.7131 1.9418 1.9418 2.1320 2.1320 3.8197 3.8197 4.1451 4.1451 5.0717 5.0717 5.3962 5.3962 6.3370 6.3370 7.0943 7.0943 8.1988 8.1988 8.9944 8.9944 k = 0.7680-0.4912-1.0380 ( 4160 PWs) bands (ev): -5.4909 -5.4909 -5.3149 -5.3149 -4.6769 -4.6769 -4.4092 -4.4092 -4.1600 -4.1600 1.3469 1.3469 1.5824 1.5824 1.6882 1.6882 1.9900 1.9900 2.1724 2.1724 3.8674 3.8674 4.1814 4.1814 5.0375 5.0375 5.3932 5.3932 6.3719 6.3719 7.0794 7.0794 8.1729 8.1729 8.9616 8.9616 k = 0.7612-0.4758-1.0097 ( 4162 PWs) bands (ev): -5.5626 -5.5626 -5.3761 -5.3761 -4.6669 -4.6669 -4.3684 -4.3684 -4.0871 -4.0871 1.3414 1.3414 1.6200 1.6200 1.6712 1.6712 2.0462 2.0462 2.2234 2.2234 3.9154 3.9154 4.2172 4.2172 4.9930 4.9930 5.3809 5.3809 6.4179 6.4179 7.0771 7.0771 8.1473 8.1473 8.9286 8.9286 k = 0.7543-0.4605-0.9815 ( 4164 PWs) bands (ev): -5.6338 -5.6338 -5.4375 -5.4375 -4.6585 -4.6585 -4.3286 -4.3286 -4.0128 -4.0128 1.3345 1.3345 1.6212 1.6212 1.6998 1.6998 2.1086 2.1086 2.2823 2.2823 3.9634 3.9634 4.2526 4.2526 4.9409 4.9409 5.3600 5.3600 6.4723 6.4723 7.0865 7.0865 8.1224 8.1224 8.8956 8.8956 k = 0.7474-0.4452-0.9532 ( 4160 PWs) bands (ev): -5.7044 -5.7044 -5.4989 -5.4989 -4.6519 -4.6519 -4.2900 -4.2900 -3.9374 -3.9374 1.3284 1.3284 1.6050 1.6050 1.7553 1.7553 2.1762 2.1762 2.3473 2.3473 4.0113 4.0113 4.2874 4.2874 4.8837 4.8837 5.3313 5.3313 6.5327 6.5327 7.1059 7.1059 8.0990 8.0990 8.8629 8.8629 k = 0.7405-0.4298-0.9250 ( 4156 PWs) bands (ev): -5.7744 -5.7744 -5.5600 -5.5600 -4.6470 -4.6470 -4.2527 -4.2527 -3.8609 -3.8609 1.3248 1.3248 1.5919 1.5919 1.8170 1.8170 2.2484 2.2484 2.4173 2.4173 4.0587 4.0587 4.3214 4.3214 4.8233 4.8233 5.2961 5.2961 6.5971 6.5971 7.1332 7.1332 8.0779 8.0779 8.8308 8.8308 k = 0.7337-0.4145-0.8967 ( 4158 PWs) bands (ev): -5.8435 -5.8435 -5.6207 -5.6207 -4.6438 -4.6438 -4.2169 -4.2169 -3.7835 -3.7835 1.3244 1.3244 1.5849 1.5849 1.8820 1.8820 2.3246 2.3246 2.4916 2.4916 4.1054 4.1054 4.3545 4.3545 4.7614 4.7614 5.2557 5.2557 6.6641 6.6641 7.1659 7.1659 8.0601 8.0601 8.7998 8.7998 k = 0.7268-0.3991-0.8685 ( 4148 PWs) bands (ev): -5.9116 -5.9116 -5.6809 -5.6809 -4.6424 -4.6424 -4.1828 -4.1828 -3.7052 -3.7052 1.3279 1.3279 1.5850 1.5850 1.9489 1.9489 2.4046 2.4046 2.5698 2.5698 4.1510 4.1510 4.3866 4.3866 4.6995 4.6995 5.2113 5.2113 6.7322 6.7322 7.2010 7.2010 8.0470 8.0470 8.7702 8.7702 k = 0.7199-0.3838-0.8403 ( 4140 PWs) bands (ev): -5.9786 -5.9786 -5.7405 -5.7405 -4.6427 -4.6427 -4.1504 -4.1504 -3.6262 -3.6262 1.3357 1.3357 1.5925 1.5925 2.0170 2.0170 2.4880 2.4880 2.6518 2.6518 4.1952 4.1952 4.4174 4.4174 4.6389 4.6389 5.1644 5.1644 6.8003 6.8003 7.2355 7.2355 8.0403 8.0403 8.7424 8.7424 k = 0.7131-0.3685-0.8120 ( 4142 PWs) bands (ev): -6.0444 -6.0444 -5.7994 -5.7994 -4.6447 -4.6447 -4.1200 -4.1200 -3.5467 -3.5467 1.3481 1.3481 1.6077 1.6077 2.0855 2.0855 2.5747 2.5747 2.7374 2.7374 4.2373 4.2373 4.4465 4.4465 4.5812 4.5812 5.1159 5.1159 6.8673 6.8673 7.2665 7.2665 8.0415 8.0415 8.7167 8.7167 k = 0.7062-0.3531-0.7838 ( 4142 PWs) bands (ev): -6.1090 -6.1090 -5.8573 -5.8573 -4.6483 -4.6483 -4.0916 -4.0916 -3.4668 -3.4668 1.3656 1.3656 1.6305 1.6305 2.1536 2.1536 2.6644 2.6644 2.8266 2.8266 4.2758 4.2758 4.4715 4.4715 4.5307 4.5307 5.0670 5.0670 6.9320 6.9320 7.2912 7.2912 8.0523 8.0523 8.6934 8.6934 k = 0.6993-0.3378-0.7555 ( 4150 PWs) bands (ev): -6.1721 -6.1721 -5.9143 -5.9143 -4.6535 -4.6535 -4.0652 -4.0652 -3.3866 -3.3866 1.3883 1.3883 1.6608 1.6608 2.2207 2.2207 2.7570 2.7570 2.9191 2.9191 4.3073 4.3073 4.4680 4.4680 4.5156 4.5156 5.0187 5.0187 6.9934 6.9934 7.3074 7.3074 8.0733 8.0733 8.6727 8.6727 k = 0.6924-0.3225-0.7273 ( 4148 PWs) bands (ev): -6.2338 -6.2338 -5.9702 -5.9702 -4.6601 -4.6601 -4.0410 -4.0410 -3.3064 -3.3064 1.4166 1.4166 1.6984 1.6984 2.2859 2.2859 2.8525 2.8525 3.0150 3.0150 4.3220 4.3220 4.4450 4.4450 4.5369 4.5369 4.9716 4.9716 7.0504 7.0504 7.3144 7.3144 8.1043 8.1043 8.6547 8.6547 k = 0.6856-0.3071-0.6990 ( 4148 PWs) bands (ev): -6.2939 -6.2939 -6.0248 -6.0248 -4.6681 -4.6681 -4.0189 -4.0189 -3.2262 -3.2262 1.4507 1.4507 1.7431 1.7431 2.3485 2.3485 2.9507 2.9507 3.1140 3.1140 4.3082 4.3082 4.4479 4.4479 4.5613 4.5613 4.9268 4.9268 7.1020 7.1020 7.3121 7.3121 8.1438 8.1438 8.6390 8.6390 k = 0.6787-0.2918-0.6708 ( 4148 PWs) bands (ev): -6.3524 -6.3524 -6.0782 -6.0782 -4.6772 -4.6772 -3.9990 -3.9990 -3.1463 -3.1463 1.4908 1.4908 1.7945 1.7945 2.4078 2.4078 3.0515 3.0515 3.2159 3.2159 4.2768 4.2768 4.4693 4.4693 4.5853 4.5853 4.8851 4.8851 7.1473 7.1473 7.3016 7.3016 8.1889 8.1889 8.6247 8.6247 k = 0.6718-0.2765-0.6425 ( 4146 PWs) bands (ev): -6.4092 -6.4092 -6.1302 -6.1302 -4.6875 -4.6875 -3.9813 -3.9813 -3.0668 -3.0668 1.5370 1.5370 1.8524 1.8524 2.4633 2.4633 3.1545 3.1545 3.3204 3.3204 4.2421 4.2421 4.4956 4.4956 4.6082 4.6082 4.8476 4.8476 7.1854 7.1854 7.2842 7.2842 8.2359 8.2359 8.6101 8.6101 k = 0.6649-0.2611-0.6143 ( 4152 PWs) bands (ev): -6.4642 -6.4642 -6.1807 -6.1807 -4.6988 -4.6988 -3.9656 -3.9656 -2.9879 -2.9879 1.5893 1.5893 1.9164 1.9164 2.5143 2.5143 3.2596 3.2596 3.4272 3.4272 4.2096 4.2096 4.5212 4.5212 4.6295 4.6295 4.8159 4.8159 7.2153 7.2153 7.2613 7.2613 8.2792 8.2792 8.5926 8.5926 k = 0.6581-0.2458-0.5860 ( 4148 PWs) bands (ev): -6.5173 -6.5173 -6.2296 -6.2296 -4.7108 -4.7108 -3.9520 -3.9520 -2.9099 -2.9099 1.6477 1.6477 1.9861 1.9861 2.5605 2.5605 3.3659 3.3659 3.5356 3.5356 4.1819 4.1819 4.5438 4.5438 4.6483 4.6483 4.7924 4.7924 7.2277 7.2277 7.2430 7.2430 8.3101 8.3101 8.5703 8.5703 k = 0.6512-0.2305-0.5578 ( 4142 PWs) bands (ev): -6.5685 -6.5685 -6.2769 -6.2769 -4.7236 -4.7236 -3.9403 -3.9403 -2.8330 -2.8330 1.7122 1.7122 2.0614 2.0614 2.6015 2.6015 3.4725 3.4725 3.6451 3.6451 4.1605 4.1605 4.5613 4.5613 4.6632 4.6632 4.7804 4.7804 7.1989 7.1989 7.2535 7.2535 8.3154 8.3154 8.5446 8.5446 k = 0.6443-0.2151-0.5295 ( 4150 PWs) bands (ev): -6.6178 -6.6178 -6.3226 -6.3226 -4.7369 -4.7369 -3.9305 -3.9305 -2.7573 -2.7573 1.7826 1.7826 2.1416 2.1416 2.6372 2.6372 3.5774 3.5774 3.7549 3.7549 4.1474 4.1474 4.5718 4.5718 4.6744 4.6744 4.7823 4.7823 7.1633 7.1633 7.2586 7.2586 8.2832 8.2832 8.5178 8.5178 k = 0.6375-0.1998-0.5013 ( 4148 PWs) bands (ev): -6.6651 -6.6651 -6.3665 -6.3665 -4.7507 -4.7507 -3.9224 -3.9224 -2.6830 -2.6830 1.8589 1.8589 2.2264 2.2264 2.6677 2.6677 3.6776 3.6776 3.8639 3.8639 4.1452 4.1452 4.5749 4.5749 4.6852 4.6852 4.7964 4.7964 7.1240 7.1240 7.2554 7.2554 8.2174 8.2174 8.4811 8.4811 k = 0.6306-0.1845-0.4731 ( 4152 PWs) bands (ev): -6.7104 -6.7104 -6.4086 -6.4086 -4.7647 -4.7647 -3.9159 -3.9159 -2.6105 -2.6105 1.9407 1.9407 2.3151 2.3151 2.6935 2.6935 3.7675 3.7675 3.9707 3.9707 4.1586 4.1586 4.5724 4.5724 4.6992 4.6992 4.8189 4.8189 7.0809 7.0809 7.2437 7.2437 8.1316 8.1316 8.4245 8.4245 k = 0.6237-0.1691-0.4448 ( 4158 PWs) bands (ev): -6.7535 -6.7535 -6.4488 -6.4488 -4.7788 -4.7788 -3.9109 -3.9109 -2.5399 -2.5399 2.0278 2.0278 2.4067 2.4067 2.7156 2.7156 3.8399 3.8399 4.0742 4.0742 4.1928 4.1928 4.5684 4.5684 4.7173 4.7173 4.8474 4.8474 7.0334 7.0334 7.2234 7.2234 8.0366 8.0366 8.3492 8.3492 k = 0.6168-0.1538-0.4166 ( 4152 PWs) bands (ev): -6.7945 -6.7945 -6.4871 -6.4871 -4.7930 -4.7930 -3.9072 -3.9072 -2.4714 -2.4714 2.1200 2.1200 2.4988 2.4988 2.7361 2.7361 3.8899 3.8899 4.1739 4.1739 4.2482 4.2482 4.5663 4.5663 4.7404 4.7404 4.8814 4.8814 6.9807 6.9807 7.1942 7.1942 7.9390 7.9390 8.2622 8.2622 k = 0.6100-0.1384-0.3883 ( 4152 PWs) bands (ev): -6.8334 -6.8334 -6.5235 -6.5235 -4.8070 -4.8070 -3.9046 -3.9046 -2.4053 -2.4053 2.2168 2.2168 2.5860 2.5860 2.7611 2.7611 3.9208 3.9208 4.2696 4.2696 4.3149 4.3149 4.5693 4.5693 4.7702 4.7702 4.9217 4.9217 6.9218 6.9218 7.1555 7.1555 7.8435 7.8435 8.1701 8.1701 k = 0.6031-0.1231-0.3601 ( 4138 PWs) bands (ev): -6.8701 -6.8701 -6.5578 -6.5578 -4.8208 -4.8208 -3.9030 -3.9030 -2.3418 -2.3418 2.3178 2.3178 2.6535 2.6535 2.8052 2.8052 3.9399 3.9399 4.3556 4.3556 4.3819 4.3819 4.5803 4.5803 4.8096 4.8096 4.9701 4.9701 6.8555 6.8555 7.1068 7.1068 7.7535 7.7535 8.0782 8.0782 k = 0.5962-0.1078-0.3318 ( 4132 PWs) bands (ev): -6.9045 -6.9045 -6.5901 -6.5901 -4.8342 -4.8342 -3.9024 -3.9024 -2.2811 -2.2811 2.4220 2.4220 2.6890 2.6890 2.8818 2.8818 3.9528 3.9528 4.4133 4.4133 4.4527 4.4527 4.6019 4.6019 4.8619 4.8619 5.0285 5.0285 6.7805 6.7805 7.0477 7.0477 7.6716 7.6716 7.9904 7.9904 k = 0.5893-0.0924-0.3036 ( 4130 PWs) bands (ev): -6.9366 -6.9366 -6.6203 -6.6203 -4.8472 -4.8472 -3.9024 -3.9024 -2.2235 -2.2235 2.5275 2.5275 2.7052 2.7052 2.9794 2.9794 3.9628 3.9628 4.4466 4.4466 4.5156 4.5156 4.6339 4.6339 4.9288 4.9288 5.0980 5.0980 6.6965 6.6965 6.9781 6.9781 7.5999 7.5999 7.9096 7.9096 k = 0.5825-0.0771-0.2753 ( 4124 PWs) bands (ev): -6.9665 -6.9665 -6.6484 -6.6484 -4.8596 -4.8596 -3.9030 -3.9030 -2.1692 -2.1692 2.6250 2.6250 2.7233 2.7233 3.0860 3.0860 3.9713 3.9713 4.4675 4.4675 4.5607 4.5607 4.6724 4.6724 5.0090 5.0090 5.1778 5.1778 6.6040 6.6040 6.8986 6.8986 7.5392 7.5392 7.8375 7.8375 k = 0.5756-0.0618-0.2471 ( 4136 PWs) bands (ev): -6.9941 -6.9941 -6.6743 -6.6743 -4.8714 -4.8714 -3.9041 -3.9041 -2.1184 -2.1184 2.6737 2.6737 2.7883 2.7883 3.1961 3.1961 3.9794 3.9794 4.4825 4.4825 4.5906 4.5906 4.7110 4.7110 5.0980 5.0980 5.2652 5.2652 6.5046 6.5046 6.8105 6.8105 7.4898 7.4898 7.7752 7.7752 k = 0.5687-0.0464-0.2188 ( 4132 PWs) bands (ev): -7.0193 -7.0193 -6.6981 -6.6981 -4.8824 -4.8824 -3.9056 -3.9056 -2.0713 -2.0713 2.6803 2.6803 2.8949 2.8949 3.3073 3.3073 3.9878 3.9878 4.4948 4.4948 4.6113 4.6113 4.7462 4.7462 5.1898 5.1898 5.3564 5.3564 6.4014 6.4014 6.7159 6.7159 7.4517 7.4517 7.7224 7.7224 k = 0.5619-0.0311-0.1906 ( 4132 PWs) bands (ev): -7.0422 -7.0422 -6.7197 -6.7197 -4.8926 -4.8926 -3.9072 -3.9072 -2.0280 -2.0280 2.6779 2.6779 3.0102 3.0102 3.4173 3.4173 3.9970 3.9970 4.5058 4.5058 4.6266 4.6266 4.7773 4.7773 5.2778 5.2778 5.4469 5.4469 6.2987 6.2987 6.6179 6.6179 7.4242 7.4242 7.6788 7.6788 k = 0.5550-0.0158-0.1624 ( 4136 PWs) bands (ev): -7.0627 -7.0627 -6.7391 -6.7391 -4.9019 -4.9019 -3.9090 -3.9090 -1.9888 -1.9888 2.6731 2.6731 3.1275 3.1275 3.5236 3.5236 4.0080 4.0080 4.5162 4.5162 4.6393 4.6393 4.8053 4.8053 5.3541 5.3541 5.5316 5.5316 6.2031 6.2031 6.5210 6.5210 7.4066 7.4066 7.6436 7.6436 k = 0.5481-0.0004-0.1341 ( 4128 PWs) bands (ev): -7.0809 -7.0809 -6.7562 -6.7562 -4.9103 -4.9103 -3.9107 -3.9107 -1.9538 -1.9538 2.6673 2.6673 3.2444 3.2444 3.6229 3.6229 4.0221 4.0221 4.5260 4.5260 4.6509 4.6509 4.8315 4.8315 5.4084 5.4084 5.6041 5.6041 6.1236 6.1236 6.4315 6.4315 7.3979 7.3979 7.6165 7.6165 k = 0.5412 0.0149-0.1059 ( 4132 PWs) bands (ev): -7.0966 -7.0966 -6.7711 -6.7711 -4.9176 -4.9176 -3.9124 -3.9124 -1.9232 -1.9232 2.6615 2.6615 3.3588 3.3588 3.7106 3.7106 4.0413 4.0413 4.5351 4.5351 4.6633 4.6633 4.8571 4.8571 5.4290 5.4290 5.6566 5.6566 6.0698 6.0698 6.3590 6.3590 7.3965 7.3965 7.5977 7.5977 k = 0.5344 0.0302-0.0776 ( 4136 PWs) bands (ev): -7.1100 -7.1100 -6.7837 -6.7837 -4.9239 -4.9239 -3.9140 -3.9140 -1.8970 -1.8970 2.6561 2.6561 3.4685 3.4685 3.7813 3.7813 4.0678 4.0678 4.5432 4.5432 4.6782 4.6782 4.8832 4.8832 5.4095 5.4095 5.6812 5.6812 6.0450 6.0450 6.3148 6.3148 7.3999 7.3999 7.5882 7.5882 k = 0.5275 0.0456-0.0494 ( 4140 PWs) bands (ev): -7.1209 -7.1209 -6.7941 -6.7941 -4.9292 -4.9292 -3.9154 -3.9154 -1.8755 -1.8755 2.6513 2.6513 3.5706 3.5706 3.8310 3.8310 4.1014 4.1014 4.5500 4.5500 4.6975 4.6975 4.9103 4.9103 5.3572 5.3572 5.6740 5.6740 6.0420 6.0420 6.3041 6.3041 7.4049 7.4049 7.5895 7.5895 k = 0.5206 0.0609-0.0211 ( 4142 PWs) bands (ev): -7.1294 -7.1294 -6.8021 -6.8021 -4.9333 -4.9333 -3.9165 -3.9165 -1.8586 -1.8586 2.6473 2.6473 3.6615 3.6615 3.8604 3.8604 4.1368 4.1368 4.5553 4.5553 4.7225 4.7225 4.9381 4.9381 5.2881 5.2881 5.6407 5.6407 6.0514 6.0514 6.3183 6.3183 7.4084 7.4084 7.6015 7.6015 k = 0.5137 0.0762 0.0071 ( 4142 PWs) bands (ev): -7.1355 -7.1355 -6.8079 -6.8079 -4.9362 -4.9362 -3.9173 -3.9173 -1.8465 -1.8465 2.6444 2.6444 3.7368 3.7368 3.8734 3.8734 4.1665 4.1665 4.5590 4.5590 4.7517 4.7517 4.9647 4.9647 5.2184 5.2184 5.5971 5.5971 6.0644 6.0644 6.3414 6.3414 7.4094 7.4094 7.6207 7.6207 k = 0.5069 0.0916 0.0354 ( 4136 PWs) bands (ev): -7.1392 -7.1392 -6.8113 -6.8113 -4.9380 -4.9380 -3.9178 -3.9178 -1.8393 -1.8393 2.6426 2.6426 3.7912 3.7912 3.8737 3.8737 4.1852 4.1852 4.5611 4.5611 4.7785 4.7785 4.9856 4.9856 5.1638 5.1638 5.5614 5.5614 6.0748 6.0748 6.3602 6.3602 7.4091 7.4091 7.6389 7.6389 k = 0.5000 0.1069 0.0636 ( 4128 PWs) bands (ev): -7.1404 -7.1404 -6.8125 -6.8125 -4.9386 -4.9386 -3.9180 -3.9180 -1.8368 -1.8368 2.6420 2.6420 3.8139 3.8139 3.8697 3.8697 4.1915 4.1915 4.5618 4.5618 4.7901 4.7901 4.9939 4.9939 5.1422 5.1422 5.5475 5.5475 6.0786 6.0786 6.3673 6.3673 7.4088 7.4088 7.6465 7.6465 k = 0.5000 0.1069 0.0636 ( 4128 PWs) bands (ev): -7.1404 -7.1404 -6.8125 -6.8125 -4.9386 -4.9386 -3.9180 -3.9180 -1.8368 -1.8368 2.6420 2.6420 3.8139 3.8139 3.8697 3.8697 4.1915 4.1915 4.5618 4.5618 4.7901 4.7901 4.9939 4.9939 5.1422 5.1422 5.5475 5.5475 6.0786 6.0786 6.3673 6.3673 7.4088 7.4088 7.6465 7.6465 k = 0.4688 0.1002 0.0596 ( 4149 PWs) bands (ev): -7.1430 -7.1430 -6.8082 -6.8082 -4.9464 -4.9464 -3.9088 -3.9088 -1.8409 -1.8409 2.6448 2.6448 3.7981 3.7981 3.8826 3.8826 4.1954 4.1954 4.5622 4.5622 4.7873 4.7873 4.9882 4.9882 5.1484 5.1484 5.5489 5.5489 6.0694 6.0694 6.3773 6.3773 7.4018 7.4018 7.6387 7.6387 k = 0.4375 0.0936 0.0557 ( 4152 PWs) bands (ev): -7.1505 -7.1505 -6.7956 -6.7956 -4.9690 -4.9690 -3.8822 -3.8822 -1.8529 -1.8529 2.6532 2.6532 3.7671 3.7671 3.9052 3.9052 4.2069 4.2069 4.5636 4.5636 4.7788 4.7788 4.9732 4.9732 5.1646 5.1646 5.5526 5.5526 6.0455 6.0455 6.4039 6.4039 7.3817 7.3817 7.6168 7.6168 k = 0.4062 0.0869 0.0517 ( 4140 PWs) bands (ev): -7.1616 -7.1616 -6.7760 -6.7760 -5.0040 -5.0040 -3.8403 -3.8403 -1.8727 -1.8727 2.6669 2.6669 3.7312 3.7312 3.9278 3.9278 4.2253 4.2253 4.5658 4.5658 4.7654 4.7654 4.9530 4.9530 5.1867 5.1867 5.5572 5.5572 6.0145 6.0145 6.4404 6.4404 7.3504 7.3504 7.5839 7.5839 k = 0.3750 0.0802 0.0477 ( 4128 PWs) bands (ev): -7.1752 -7.1752 -6.7507 -6.7507 -5.0487 -5.0487 -3.7861 -3.7861 -1.9000 -1.9000 2.6857 2.6857 3.6928 3.6928 3.9489 3.9489 4.2493 4.2493 4.5689 4.5689 4.7478 4.7478 4.9303 4.9303 5.2120 5.2120 5.5607 5.5607 5.9830 5.9830 6.4815 6.4815 7.3106 7.3106 7.5437 7.5437 k = 0.3438 0.0735 0.0437 ( 4128 PWs) bands (ev): -7.1901 -7.1901 -6.7211 -6.7211 -5.1001 -5.1001 -3.7223 -3.7223 -1.9345 -1.9345 2.7093 2.7093 3.6528 3.6528 3.9687 3.9687 4.2775 4.2775 4.5729 4.5729 4.7270 4.7270 4.9067 4.9067 5.2387 5.2387 5.5600 5.5600 5.9563 5.9563 6.5243 6.5243 7.2645 7.2645 7.4993 7.4993 k = 0.3125 0.0668 0.0398 ( 4135 PWs) bands (ev): -7.2054 -7.2054 -6.6883 -6.6883 -5.1558 -5.1558 -3.6515 -3.6515 -1.9756 -1.9756 2.7373 2.7373 3.6115 3.6115 3.9877 3.9877 4.3083 4.3083 4.5779 4.5779 4.7043 4.7043 4.8828 4.8828 5.2659 5.2659 5.5520 5.5520 5.9383 5.9383 6.5668 6.5668 7.2146 7.2146 7.4532 7.4532 k = 0.2812 0.0601 0.0358 ( 4141 PWs) bands (ev): -7.2203 -7.2203 -6.6532 -6.6532 -5.2136 -5.2136 -3.5755 -3.5755 -2.0228 -2.0228 2.7693 2.7693 3.5693 3.5693 4.0065 4.0065 4.3398 4.3398 4.5837 4.5837 4.6812 4.6812 4.8593 4.8593 5.2927 5.2927 5.5350 5.5350 5.9315 5.9315 6.6078 6.6078 7.1625 7.1625 7.4072 7.4072 k = 0.2500 0.0535 0.0318 ( 4129 PWs) bands (ev): -7.2344 -7.2344 -6.6168 -6.6168 -5.2720 -5.2720 -3.4961 -3.4961 -2.0753 -2.0753 2.8047 2.8047 3.5263 3.5263 4.0254 4.0254 4.3698 4.3698 4.5904 4.5904 4.6596 4.6596 4.8363 4.8363 5.3186 5.3186 5.5091 5.5091 5.9357 5.9357 6.6463 6.6463 7.1099 7.1099 7.3626 7.3626 k = 0.2188 0.0468 0.0278 ( 4141 PWs) bands (ev): -7.2474 -7.2474 -6.5800 -6.5800 -5.3293 -5.3293 -3.4148 -3.4148 -2.1323 -2.1323 2.8430 2.8430 3.4826 3.4826 4.0445 4.0445 4.3953 4.3953 4.5981 4.5981 4.6424 4.6424 4.8140 4.8140 5.3431 5.3431 5.4764 5.4764 5.9488 5.9488 6.6817 6.6817 7.0581 7.0581 7.3207 7.3207 k = 0.1875 0.0401 0.0239 ( 4132 PWs) bands (ev): -7.2590 -7.2590 -6.5437 -6.5437 -5.3840 -5.3840 -3.3329 -3.3329 -2.1929 -2.1929 2.8837 2.8837 3.4384 3.4384 4.0640 4.0640 4.4126 4.4126 4.6066 4.6066 4.6330 4.6330 4.7927 4.7927 5.3657 5.3657 5.4397 5.4397 5.9678 5.9678 6.7135 6.7135 7.0085 7.0085 7.2824 7.2824 k = 0.1562 0.0334 0.0199 ( 4129 PWs) bands (ev): -7.2691 -7.2691 -6.5089 -6.5089 -5.4348 -5.4348 -3.2519 -3.2519 -2.2557 -2.2557 2.9264 2.9264 3.3936 3.3936 4.0835 4.0835 4.4188 4.4188 4.6160 4.6160 4.6340 4.6340 4.7723 4.7723 5.3859 5.3859 5.4021 5.4021 5.9899 5.9899 6.7412 6.7412 6.9624 6.9624 7.2484 7.2484 k = 0.1250 0.0267 0.0159 ( 4123 PWs) bands (ev): -7.2775 -7.2775 -6.4772 -6.4772 -5.4801 -5.4801 -3.1739 -3.1739 -2.3188 -2.3188 2.9704 2.9704 3.3484 3.3484 4.1025 4.1025 4.4146 4.4146 4.6263 4.6263 4.6445 4.6445 4.7530 4.7530 5.3659 5.3659 5.4032 5.4032 6.0124 6.0124 6.7643 6.7643 6.9212 6.9212 7.2195 7.2195 k = 0.0938 0.0200 0.0119 ( 4123 PWs) bands (ev): -7.2841 -7.2841 -6.4498 -6.4498 -5.5181 -5.5181 -3.1017 -3.1017 -2.3794 -2.3794 3.0153 3.0153 3.3031 3.3031 4.1201 4.1201 4.4039 4.4039 4.6373 4.6373 4.6601 4.6601 4.7349 4.7349 5.3339 5.3339 5.4172 5.4172 6.0331 6.0331 6.7827 6.7827 6.8867 6.8867 7.1963 7.1963 k = 0.0625 0.0134 0.0080 ( 4111 PWs) bands (ev): -7.2888 -7.2888 -6.4286 -6.4286 -5.5470 -5.5470 -3.0400 -3.0400 -2.4328 -2.4328 3.0602 3.0602 3.2581 3.2581 4.1350 4.1350 4.3918 4.3918 4.6486 4.6486 4.6755 4.6755 4.7185 4.7185 5.3084 5.3084 5.4275 5.4275 6.0498 6.0498 6.7960 6.7960 6.8603 6.8603 7.1794 7.1794 k = 0.0312 0.0067 0.0040 ( 4105 PWs) bands (ev): -7.2917 -7.2917 -6.4150 -6.4150 -5.5652 -5.5652 -2.9964 -2.9964 -2.4715 -2.4715 3.1029 3.1029 3.2154 3.2154 4.1452 4.1452 4.3824 4.3824 4.6592 4.6592 4.6865 4.6865 4.7049 4.7049 5.2920 5.2920 5.4338 5.4338 6.0607 6.0607 6.8041 6.8041 6.8437 6.8437 7.1691 7.1691 k = 0.0000 0.0000 0.0000 ( 4099 PWs) bands (ev): -7.2926 -7.2926 -6.4104 -6.4104 -5.5714 -5.5714 -2.9802 -2.9802 -2.4860 -2.4860 3.1284 3.1284 3.1899 3.1899 4.1488 4.1488 4.3789 4.3789 4.6645 4.6645 4.6905 4.6905 4.6986 4.6986 5.2862 5.2862 5.4359 5.4359 6.0645 6.0645 6.8069 6.8069 6.8380 6.8380 7.1657 7.1657 k = 0.0000 0.0000 0.0000 ( 4099 PWs) bands (ev): -7.2926 -7.2926 -6.4104 -6.4104 -5.5714 -5.5714 -2.9802 -2.9802 -2.4860 -2.4860 3.1284 3.1284 3.1899 3.1899 4.1488 4.1488 4.3789 4.3789 4.6645 4.6645 4.6905 4.6905 4.6986 4.6986 5.2862 5.2862 5.4359 5.4359 6.0645 6.0645 6.8069 6.8069 6.8380 6.8380 7.1657 7.1657 k = 0.0069-0.0154-0.0284 ( 4105 PWs) bands (ev): -7.2914 -7.2914 -6.4093 -6.4093 -5.5706 -5.5706 -2.9809 -2.9809 -2.4872 -2.4872 3.1198 3.1198 3.1872 3.1872 4.1448 4.1448 4.3734 4.3734 4.6694 4.6694 4.6770 4.6770 4.7138 4.7138 5.2359 5.2359 5.4731 5.4731 6.0636 6.0636 6.8013 6.8013 6.8547 6.8547 7.1805 7.1805 k = 0.0138-0.0308-0.0568 ( 4111 PWs) bands (ev): -7.2876 -7.2876 -6.4060 -6.4060 -5.5681 -5.5681 -2.9829 -2.9829 -2.4908 -2.4908 3.0961 3.0961 3.1777 3.1777 4.1331 4.1331 4.3582 4.3582 4.6416 4.6416 4.6933 4.6933 4.7428 4.7428 5.1422 5.1422 5.5268 5.5268 6.0648 6.0648 6.7897 6.7897 6.8980 6.8980 7.2241 7.2241 k = 0.0207-0.0462-0.0852 ( 4109 PWs) bands (ev): -7.2814 -7.2814 -6.4005 -6.4005 -5.5640 -5.5640 -2.9863 -2.9863 -2.4969 -2.4969 3.0611 3.0611 3.1591 3.1591 4.1146 4.1146 4.3355 4.3355 4.5922 4.5922 4.7237 4.7237 4.7833 4.7833 5.0410 5.0410 5.5626 5.5626 6.0752 6.0752 6.7730 6.7730 6.9619 6.9619 7.2938 7.2938 k = 0.0276-0.0617-0.1136 ( 4119 PWs) bands (ev): -7.2727 -7.2727 -6.3928 -6.3928 -5.5582 -5.5582 -2.9911 -2.9911 -2.5054 -2.5054 3.0177 3.0177 3.1308 3.1308 4.0898 4.0898 4.3065 4.3065 4.5277 4.5277 4.7543 4.7543 4.8310 4.8310 4.9484 4.9484 5.5767 5.5767 6.0981 6.0981 6.7508 6.7508 7.0428 7.0428 7.3852 7.3852 k = 0.0345-0.0771-0.1420 ( 4125 PWs) bands (ev): -7.2614 -7.2614 -6.3830 -6.3830 -5.5508 -5.5508 -2.9973 -2.9973 -2.5164 -2.5164 2.9684 2.9684 3.0936 3.0936 4.0577 4.0577 4.2698 4.2698 4.4549 4.4549 4.7447 4.7447 4.8727 4.8727 4.9148 4.9148 5.5753 5.5753 6.1302 6.1302 6.7231 6.7231 7.1376 7.1376 7.4929 7.4929 k = 0.0414-0.0925-0.1703 ( 4129 PWs) bands (ev): -7.2477 -7.2477 -6.3710 -6.3710 -5.5418 -5.5418 -3.0049 -3.0049 -2.5300 -2.5300 2.9149 2.9149 3.0485 3.0485 4.0149 4.0149 4.2222 4.2222 4.3848 4.3848 4.6637 4.6637 4.9121 4.9121 4.9636 4.9636 5.5665 5.5665 6.1659 6.1659 6.6901 6.6901 7.2433 7.2433 7.6116 7.6116 k = 0.0484-0.1079-0.1987 ( 4123 PWs) bands (ev): -7.2316 -7.2316 -6.3568 -6.3568 -5.5312 -5.5312 -3.0142 -3.0142 -2.5462 -2.5462 2.8590 2.8590 2.9971 2.9971 3.9557 3.9557 4.1631 4.1631 4.3274 4.3274 4.5594 4.5594 4.9647 4.9647 5.0276 5.0276 5.5565 5.5565 6.2013 6.2013 6.6521 6.6521 7.3556 7.3556 7.7362 7.7362 k = 0.0553-0.1233-0.2271 ( 4130 PWs) bands (ev): -7.2129 -7.2129 -6.3405 -6.3405 -5.5190 -5.5190 -3.0250 -3.0250 -2.5650 -2.5650 2.8019 2.8019 2.9410 2.9410 3.8744 3.8744 4.1000 4.1000 4.2827 4.2827 4.4505 4.4505 5.0209 5.0209 5.0957 5.0957 5.5485 5.5485 6.2344 6.2344 6.6098 6.6098 7.4688 7.4688 7.8616 7.8616 k = 0.0622-0.1387-0.2555 ( 4128 PWs) bands (ev): -7.1918 -7.1918 -6.3222 -6.3222 -5.5054 -5.5054 -3.0375 -3.0375 -2.5864 -2.5864 2.7447 2.7447 2.8815 2.8815 3.7723 3.7723 4.0373 4.0373 4.2451 4.2451 4.3434 4.3434 5.0764 5.0764 5.1657 5.1657 5.5439 5.5439 6.2644 6.2644 6.5644 6.5644 7.5735 7.5735 7.9819 7.9819 k = 0.0691-0.1541-0.2839 ( 4120 PWs) bands (ev): -7.1683 -7.1683 -6.3017 -6.3017 -5.4903 -5.4903 -3.0518 -3.0518 -2.6107 -2.6107 2.6883 2.6883 2.8199 2.8199 3.6562 3.6562 3.9699 3.9699 4.2103 4.2103 4.2441 4.2441 5.1284 5.1284 5.2361 5.2361 5.5431 5.5431 6.2908 6.2908 6.5179 6.5179 7.6549 7.6549 8.0917 8.0917 k = 0.0760-0.1696-0.3123 ( 4128 PWs) bands (ev): -7.1424 -7.1424 -6.2793 -6.2793 -5.4738 -5.4738 -3.0679 -3.0679 -2.6377 -2.6377 2.6336 2.6336 2.7571 2.7571 3.5324 3.5324 3.8905 3.8905 4.1561 4.1561 4.1783 4.1783 5.1752 5.1752 5.3053 5.3053 5.5458 5.5458 6.3121 6.3121 6.4739 6.4739 7.6961 7.6961 8.1936 8.1936 k = 0.0829-0.1850-0.3407 ( 4124 PWs) bands (ev): -7.1140 -7.1140 -6.2548 -6.2548 -5.4560 -5.4560 -3.0860 -3.0860 -2.6675 -2.6675 2.5810 2.5810 2.6940 2.6940 3.4053 3.4053 3.7958 3.7958 4.0857 4.0857 4.1438 4.1438 5.2151 5.2151 5.3714 5.3714 5.5511 5.5511 6.3239 6.3239 6.4398 6.4398 7.6932 7.6932 8.3005 8.3005 k = 0.0898-0.2004-0.3691 ( 4124 PWs) bands (ev): -7.0832 -7.0832 -6.2284 -6.2284 -5.4368 -5.4368 -3.1060 -3.1060 -2.7001 -2.7001 2.5310 2.5310 2.6313 2.6313 3.2774 3.2774 3.6892 3.6892 4.0268 4.0268 4.1090 4.1090 5.2470 5.2470 5.4319 5.4319 5.5580 5.5580 6.3188 6.3188 6.4265 6.4265 7.6591 7.6591 8.4167 8.4167 k = 0.0967-0.2158-0.3975 ( 4128 PWs) bands (ev): -7.0501 -7.0501 -6.2000 -6.2000 -5.4165 -5.4165 -3.1282 -3.1282 -2.7357 -2.7357 2.4838 2.4838 2.5696 2.5696 3.1507 3.1507 3.5757 3.5757 3.9747 3.9747 4.0729 4.0729 5.2700 5.2700 5.4825 5.4825 5.5659 5.5659 6.3012 6.3012 6.4339 6.4339 7.6099 7.6099 8.5151 8.5151 k = 0.1036-0.2312-0.4259 ( 4140 PWs) bands (ev): -7.0146 -7.0146 -6.1698 -6.1698 -5.3950 -5.3950 -3.1525 -3.1525 -2.7740 -2.7740 2.4389 2.4389 2.5095 2.5095 3.0265 3.0265 3.4597 3.4597 3.9259 3.9259 4.0355 4.0355 5.2832 5.2832 5.5142 5.5142 5.5794 5.5794 6.2863 6.2863 6.4509 6.4509 7.5563 7.5563 8.5639 8.5639 k = 0.1105-0.2466-0.4543 ( 4136 PWs) bands (ev): -6.9768 -6.9768 -6.1377 -6.1377 -5.3725 -5.3725 -3.1790 -3.1790 -2.8152 -2.8152 2.3949 2.3949 2.4524 2.4524 2.9061 2.9061 3.3438 3.3438 3.8783 3.8783 3.9964 3.9964 5.2850 5.2850 5.5203 5.5203 5.6016 5.6016 6.2830 6.2830 6.4722 6.4722 7.5053 7.5053 8.6012 8.6012 k = 0.1174-0.2620-0.4826 ( 4148 PWs) bands (ev): -6.9368 -6.9368 -6.1039 -6.1039 -5.3490 -5.3490 -3.2077 -3.2077 -2.8591 -2.8591 2.3479 2.3479 2.4016 2.4016 2.7908 2.7908 3.2302 3.2302 3.8308 3.8308 3.9556 3.9556 5.2728 5.2728 5.5118 5.5118 5.6217 5.6217 6.2938 6.2938 6.4963 6.4963 7.4615 7.4615 8.6360 8.6360 k = 0.1243-0.2775-0.5110 ( 4146 PWs) bands (ev): -6.8944 -6.8944 -6.0684 -6.0684 -5.3246 -5.3246 -3.2388 -3.2388 -2.9058 -2.9058 2.2932 2.2932 2.3603 2.3603 2.6822 2.6822 3.1205 3.1205 3.7828 3.7828 3.9132 3.9132 5.2436 5.2436 5.4999 5.4999 5.6313 5.6313 6.3174 6.3174 6.5240 6.5240 7.4279 7.4279 8.6708 8.6708 k = 0.1313-0.2929-0.5394 ( 4150 PWs) bands (ev): -6.8498 -6.8498 -6.0313 -6.0313 -5.2995 -5.2995 -3.2721 -3.2721 -2.9550 -2.9550 2.2307 2.2307 2.3268 2.3268 2.5820 2.5820 3.0164 3.0164 3.7341 3.7341 3.8692 3.8692 5.1967 5.1967 5.4900 5.4900 5.6275 5.6275 6.3500 6.3500 6.5564 6.5564 7.4068 7.4068 8.7064 8.7064 k = 0.1382-0.3083-0.5678 ( 4148 PWs) bands (ev): -6.8030 -6.8030 -5.9926 -5.9926 -5.2737 -5.2737 -3.3077 -3.3077 -3.0068 -3.0068 2.1615 2.1615 2.2968 2.2968 2.4928 2.4928 2.9195 2.9195 3.6846 3.6846 3.8235 3.8235 5.1344 5.1344 5.4828 5.4828 5.6100 5.6100 6.3877 6.3877 6.5951 6.5951 7.3990 7.3990 8.7436 8.7436 k = 0.1451-0.3237-0.5962 ( 4156 PWs) bands (ev): -6.7540 -6.7540 -5.9525 -5.9525 -5.2473 -5.2473 -3.3456 -3.3456 -3.0610 -3.0610 2.0864 2.0864 2.2649 2.2649 2.4180 2.4180 2.8317 2.8317 3.6345 3.6345 3.7765 3.7765 5.0602 5.0602 5.4758 5.4758 5.5806 5.5806 6.4266 6.4266 6.6415 6.6415 7.4048 7.4048 8.7824 8.7824 k = 0.1520-0.3391-0.6246 ( 4160 PWs) bands (ev): -6.7029 -6.7029 -5.9109 -5.9109 -5.2206 -5.2206 -3.3857 -3.3857 -3.1174 -3.1174 2.0065 2.0065 2.2232 2.2232 2.3632 2.3632 2.7547 2.7547 3.5840 3.5840 3.7282 3.7282 4.9779 4.9779 5.4621 5.4621 5.5464 5.5464 6.4644 6.4644 6.6957 6.6957 7.4234 7.4234 8.8231 8.8231 k = 0.1589-0.3545-0.6530 ( 4160 PWs) bands (ev): -6.6497 -6.6497 -5.8681 -5.8681 -5.1936 -5.1936 -3.4280 -3.4280 -3.1760 -3.1760 1.9233 1.9233 2.1669 2.1669 2.3305 2.3305 2.6898 2.6898 3.5333 3.5333 3.6789 3.6789 4.8900 4.8900 5.4272 5.4272 5.5224 5.5224 6.5001 6.5001 6.7571 6.7571 7.4538 7.4538 8.8656 8.8656 k = 0.1658-0.3699-0.6814 ( 4154 PWs) bands (ev): -6.5944 -6.5944 -5.8240 -5.8240 -5.1664 -5.1664 -3.4724 -3.4724 -3.2364 -3.2364 1.8390 1.8390 2.0997 2.0997 2.3135 2.3135 2.6377 2.6377 3.4830 3.4830 3.6289 3.6289 4.7986 4.7986 5.3679 5.3679 5.5133 5.5133 6.5334 6.5334 6.8244 6.8244 7.4946 7.4946 8.9100 8.9100 k = 0.1727-0.3854-0.7098 ( 4156 PWs) bands (ev): -6.5372 -6.5372 -5.7789 -5.7789 -5.1392 -5.1392 -3.5187 -3.5187 -3.2986 -3.2986 1.7551 1.7551 2.0269 2.0269 2.3054 2.3054 2.5981 2.5981 3.4336 3.4336 3.5785 3.5785 4.7050 4.7050 5.2940 5.2940 5.5107 5.5107 6.5643 6.5643 6.8963 6.8963 7.5446 7.5446 8.9560 8.9560 k = 0.1796-0.4008-0.7382 ( 4158 PWs) bands (ev): -6.4780 -6.4780 -5.7328 -5.7328 -5.1121 -5.1121 -3.5670 -3.5670 -3.3624 -3.3624 1.6731 1.6731 1.9514 1.9514 2.3023 2.3023 2.5699 2.5699 3.3857 3.3857 3.5281 3.5281 4.6103 4.6103 5.2115 5.2115 5.5102 5.5102 6.5930 6.5930 6.9717 6.9717 7.6024 7.6024 9.0037 9.0037 k = 0.1865-0.4162-0.7666 ( 4144 PWs) bands (ev): -6.4169 -6.4169 -5.6858 -5.6858 -5.0853 -5.0853 -3.6169 -3.6169 -3.4275 -3.4275 1.5941 1.5941 1.8751 1.8751 2.3020 2.3020 2.5515 2.5515 3.3402 3.3402 3.4784 3.4784 4.5154 4.5154 5.1235 5.1235 5.5102 5.5102 6.6194 6.6194 7.0496 7.0496 7.6669 7.6669 9.0528 9.0528 k = 0.1934-0.4316-0.7949 ( 4140 PWs) bands (ev): -6.3540 -6.3540 -5.6381 -5.6381 -5.0590 -5.0590 -3.6685 -3.6685 -3.4938 -3.4938 1.5187 1.5187 1.7994 1.7994 2.3032 2.3032 2.5410 2.5410 3.2980 3.2980 3.4300 3.4300 4.4209 4.4209 5.0318 5.0318 5.5100 5.5100 6.6436 6.6436 7.1294 7.1294 7.7370 7.7370 9.1033 9.1033 k = 0.2003-0.4470-0.8233 ( 4138 PWs) bands (ev): -6.2894 -6.2894 -5.5899 -5.5899 -5.0332 -5.0332 -3.7216 -3.7216 -3.5610 -3.5610 1.4475 1.4475 1.7254 1.7254 2.3042 2.3042 2.5366 2.5366 3.2602 3.2602 3.3837 3.3837 4.3275 4.3275 4.9378 4.9378 5.5091 5.5091 6.6653 6.6653 7.2105 7.2105 7.8120 7.8120 9.1549 9.1549 k = 0.2072-0.4624-0.8517 ( 4144 PWs) bands (ev): -6.2230 -6.2230 -5.5411 -5.5411 -5.0082 -5.0082 -3.7759 -3.7759 -3.6290 -3.6290 1.3810 1.3810 1.6541 1.6541 2.3040 2.3040 2.5362 2.5362 3.2280 3.2280 3.3407 3.3407 4.2357 4.2357 4.8426 4.8426 5.5075 5.5075 6.6847 6.6847 7.2926 7.2926 7.8909 7.8909 9.2075 9.2075 k = 0.2141-0.4778-0.8801 ( 4152 PWs) bands (ev): -6.1551 -6.1551 -5.4921 -5.4921 -4.9841 -4.9841 -3.8314 -3.8314 -3.6976 -3.6976 1.3193 1.3193 1.5863 1.5863 2.3009 2.3009 2.5375 2.5375 3.2025 3.2025 3.3025 3.3025 4.1462 4.1462 4.7470 4.7470 5.5050 5.5050 6.7015 6.7015 7.3750 7.3750 7.9733 7.9733 9.2605 9.2605 k = 0.2211-0.4933-0.9085 ( 4152 PWs) bands (ev): -6.0856 -6.0856 -5.4429 -5.4429 -4.9610 -4.9610 -3.8879 -3.8879 -3.7666 -3.7666 1.2628 1.2628 1.5227 1.5227 2.2938 2.2938 2.5384 2.5384 3.1842 3.1842 3.2708 3.2708 4.0597 4.0597 4.6518 4.6518 5.5014 5.5014 6.7157 6.7157 7.4574 7.4574 8.0584 8.0584 9.3131 9.3131 k = 0.2280-0.5087-0.9369 ( 4154 PWs) bands (ev): -6.0146 -6.0146 -5.3938 -5.3938 -4.9391 -4.9391 -3.9451 -3.9451 -3.8358 -3.8358 1.2116 1.2116 1.4639 1.4639 2.2816 2.2816 2.5366 2.5366 3.1727 3.1727 3.2486 3.2486 3.9770 3.9770 4.5578 4.5578 5.4967 5.4967 6.7272 6.7272 7.5393 7.5393 8.1457 8.1457 9.3617 9.3617 k = 0.2349-0.5241-0.9653 ( 4154 PWs) bands (ev): -5.9423 -5.9423 -5.3448 -5.3448 -4.9186 -4.9186 -4.0029 -4.0029 -3.9050 -3.9050 1.1658 1.1658 1.4103 1.4103 2.2634 2.2634 2.5301 2.5301 3.1656 3.1656 3.2393 3.2393 3.8993 3.8993 4.4655 4.4655 5.4909 5.4909 6.7360 6.7360 7.6200 7.6200 8.2346 8.2346 9.3840 9.3840 k = 0.2418-0.5395-0.9937 ( 4154 PWs) bands (ev): -5.8687 -5.8687 -5.2962 -5.2962 -4.8995 -4.8995 -4.0612 -4.0612 -3.9739 -3.9739 1.1254 1.1254 1.3625 1.3625 2.2390 2.2390 2.5175 2.5175 3.1598 3.1598 3.2457 3.2457 3.8284 3.8284 4.3758 4.3758 5.4839 5.4839 6.7419 6.7419 7.6988 7.6988 8.3243 8.3243 9.3469 9.3469 k = 0.2487-0.5549-1.0221 ( 4160 PWs) bands (ev): -5.7939 -5.7939 -5.2481 -5.2481 -4.8819 -4.8819 -4.1198 -4.1198 -4.0426 -4.0426 1.0904 1.0904 1.3209 1.3209 2.2088 2.2088 2.4982 2.4982 3.1536 3.1536 3.2670 3.2670 3.7663 3.7663 4.2895 4.2895 5.4758 5.4758 6.7449 6.7449 7.7748 7.7748 8.4142 8.4142 9.2871 9.2871 k = 0.2556-0.5703-1.0505 ( 4162 PWs) bands (ev): -5.7181 -5.7181 -5.2007 -5.2007 -4.8660 -4.8660 -4.1784 -4.1784 -4.1108 -4.1108 1.0608 1.0608 1.2859 1.2859 2.1734 2.1734 2.4722 2.4722 3.1451 3.1451 3.3004 3.3004 3.7162 3.7162 4.2078 4.2078 5.4665 5.4665 6.7451 6.7451 7.8470 7.8470 8.5026 8.5026 9.2210 9.2210 k = 0.2625-0.5857-1.0789 ( 4164 PWs) bands (ev): -5.6413 -5.6413 -5.1541 -5.1541 -4.8519 -4.8519 -4.2370 -4.2370 -4.1782 -4.1782 1.0365 1.0365 1.2579 1.2579 2.1335 2.1335 2.4404 2.4404 3.1308 3.1308 3.3435 3.3435 3.6807 3.6807 4.1324 4.1324 5.4560 5.4560 6.7423 6.7423 7.9139 7.9139 8.5874 8.5874 9.1535 9.1535 k = 0.2694-0.6012-1.1072 ( 4168 PWs) bands (ev): -5.5637 -5.5637 -5.1086 -5.1086 -4.8395 -4.8395 -4.2954 -4.2954 -4.2449 -4.2449 1.0174 1.0174 1.2373 1.2373 2.0902 2.0902 2.4039 2.4039 3.1072 3.1072 3.3938 3.3938 3.6611 3.6611 4.0664 4.0664 5.4445 5.4445 6.7367 6.7367 7.9739 7.9739 8.6630 8.6630 9.0907 9.0907 k = 0.2763-0.6166-1.1356 ( 4162 PWs) bands (ev): -5.4854 -5.4854 -5.0643 -5.0643 -4.8291 -4.8291 -4.3534 -4.3534 -4.3106 -4.3106 1.0035 1.0035 1.2243 1.2243 2.0443 2.0443 2.3637 2.3637 3.0726 3.0726 3.4480 3.4480 3.6550 3.6550 4.0150 4.0150 5.4320 5.4320 6.7281 6.7281 8.0249 8.0249 8.7164 8.7164 9.0457 9.0457 k = 0.2832-0.6320-1.1640 ( 4160 PWs) bands (ev): -5.4066 -5.4066 -5.0214 -5.0214 -4.8205 -4.8205 -4.4110 -4.4110 -4.3751 -4.3751 0.9948 0.9948 1.2190 1.2190 1.9966 1.9966 2.3211 2.3211 3.0282 3.0282 3.4988 3.4988 3.6597 3.6597 3.9856 3.9856 5.4186 5.4186 6.7167 6.7167 8.0647 8.0647 8.7249 8.7249 9.0410 9.0410 k = 0.2901-0.6474-1.1924 ( 4164 PWs) bands (ev): -5.3275 -5.3275 -4.9800 -4.9800 -4.8139 -4.8139 -4.4679 -4.4679 -4.4382 -4.4382 0.9914 0.9914 1.2214 1.2214 1.9478 1.9478 2.2770 2.2770 2.9764 2.9764 3.5270 3.5270 3.6831 3.6831 3.9853 3.9853 5.4043 5.4043 6.7024 6.7024 8.0907 8.0907 8.6834 8.6834 9.0813 9.0813 k = 0.2970-0.6628-1.2208 ( 4166 PWs) bands (ev): -5.2481 -5.2481 -4.9402 -4.9402 -4.8093 -4.8093 -4.5241 -4.5241 -4.4998 -4.4998 0.9932 0.9932 1.2314 1.2314 1.8986 1.8986 2.2320 2.2320 2.9197 2.9197 3.5167 3.5167 3.7372 3.7372 4.0142 4.0142 5.3893 5.3893 6.6853 6.6853 8.1010 8.1010 8.6131 8.6131 9.1438 9.1438 k = 0.3040-0.6782-1.2492 ( 4176 PWs) bands (ev): -5.1688 -5.1688 -4.9023 -4.9023 -4.8069 -4.8069 -4.5795 -4.5795 -4.5594 -4.5594 1.0006 1.0006 1.2487 1.2487 1.8495 1.8495 2.1869 2.1869 2.8604 2.8604 3.4805 3.4805 3.8124 3.8124 4.0660 4.0660 5.3737 5.3737 6.6654 6.6654 8.0939 8.0939 8.5301 8.5301 9.2111 9.2111 k = 0.3109-0.6936-1.2776 ( 4172 PWs) bands (ev): -5.0897 -5.0897 -4.8664 -4.8664 -4.8066 -4.8066 -4.6340 -4.6340 -4.6166 -4.6166 1.0134 1.0134 1.2730 1.2730 1.8011 1.8011 2.1422 2.1422 2.7998 2.7998 3.4330 3.4330 3.8984 3.8984 4.1340 4.1340 5.3576 5.3576 6.6428 6.6428 8.0691 8.0691 8.4411 8.4411 9.2745 9.2745 k = 0.3178-0.7091-1.3060 ( 4174 PWs) bands (ev): -5.0114 -5.0114 -4.8330 -4.8330 -4.8086 -4.8086 -4.6873 -4.6873 -4.6704 -4.6704 1.0318 1.0318 1.3036 1.3036 1.7541 1.7541 2.0982 2.0982 2.7390 2.7390 3.3813 3.3813 3.9913 3.9913 4.2130 4.2130 5.3412 5.3412 6.6174 6.6174 8.0271 8.0271 8.3493 8.3493 9.3309 9.3309 k = 0.3247-0.7245-1.3344 ( 4178 PWs) bands (ev): -4.9354 -4.9354 -4.8176 -4.8176 -4.7988 -4.7988 -4.7391 -4.7391 -4.7184 -4.7184 1.0557 1.0557 1.3396 1.3396 1.7095 1.7095 2.0555 2.0555 2.6788 2.6788 3.3286 3.3286 4.0892 4.0892 4.3000 4.3000 5.3246 5.3246 6.5892 6.5892 7.9693 7.9693 8.2564 8.2564 9.3808 9.3808 k = 0.3316-0.7399-1.3628 ( 4172 PWs) bands (ev): -4.8736 -4.8736 -4.8210 -4.8210 -4.7892 -4.7892 -4.7736 -4.7736 -4.7517 -4.7517 1.0850 1.0850 1.3795 1.3795 1.6688 1.6688 2.0145 2.0145 2.6199 2.6199 3.2768 3.2768 4.1909 4.1909 4.3927 4.3927 5.3082 5.3082 6.5584 6.5584 7.8979 7.8979 8.1636 8.1636 9.4266 9.4266 k = 0.3385-0.7553-1.3912 ( 4176 PWs) bands (ev): -4.8821 -4.8821 -4.8390 -4.8390 -4.7895 -4.7895 -4.7625 -4.7625 -4.7368 -4.7368 1.1192 1.1192 1.4197 1.4197 1.6356 1.6356 1.9756 1.9756 2.5625 2.5625 3.2269 3.2269 4.2954 4.2954 4.4897 4.4897 5.2921 5.2921 6.5247 6.5247 7.8150 7.8150 8.0715 8.0715 9.4692 9.4692 k = 0.6615-0.6484-1.3275 ( 4176 PWs) bands (ev): -4.8821 -4.8821 -4.8390 -4.8390 -4.7895 -4.7895 -4.7625 -4.7625 -4.7368 -4.7368 1.1192 1.1192 1.4197 1.4197 1.6356 1.6356 1.9756 1.9756 2.5625 2.5625 3.2269 3.2269 4.2954 4.2954 4.4897 4.4897 5.2921 5.2921 6.5247 6.5247 7.8150 7.8150 8.0715 8.0715 9.4692 9.4692 k = 0.6548-0.6169-1.3275 ( 4180 PWs) bands (ev): -4.9206 -4.9206 -4.8844 -4.8844 -4.7992 -4.7992 -4.7164 -4.7164 -4.6910 -4.6910 1.1562 1.1562 1.4513 1.4513 1.6186 1.6186 1.9403 1.9403 2.5087 2.5087 3.1807 3.1807 4.3991 4.3991 4.5871 4.5871 5.2773 5.2773 6.4891 6.4891 7.7256 7.7256 7.9829 7.9829 9.5074 9.5074 k = 0.6480-0.5854-1.3275 ( 4176 PWs) bands (ev): -4.9640 -4.9640 -4.9288 -4.9288 -4.8086 -4.8086 -4.6922 -4.6922 -4.6205 -4.6205 1.1953 1.1953 1.4638 1.4638 1.6286 1.6286 1.9086 1.9086 2.4574 2.4574 3.1372 3.1372 4.5036 4.5036 4.6861 4.6861 5.2637 5.2637 6.4509 6.4509 7.6300 7.6300 7.8958 7.8958 9.5414 9.5414 k = 0.6413-0.5540-1.3275 ( 4182 PWs) bands (ev): -5.0079 -5.0079 -4.9718 -4.9718 -4.8176 -4.8176 -4.6707 -4.6707 -4.5493 -4.5493 1.2326 1.2326 1.4598 1.4598 1.6643 1.6643 1.8826 1.8826 2.4091 2.4091 3.0967 3.0967 4.6072 4.6072 4.7856 4.7856 5.2524 5.2524 6.4101 6.4101 7.5302 7.5302 7.8106 7.8106 9.5697 9.5697 k = 0.6346-0.5225-1.3275 ( 4178 PWs) bands (ev): -5.0510 -5.0510 -5.0132 -5.0132 -4.8264 -4.8264 -4.6513 -4.6513 -4.4793 -4.4793 1.2608 1.2608 1.4577 1.4577 1.7085 1.7085 1.8674 1.8674 2.3647 2.3647 3.0595 3.0595 4.7079 4.7079 4.8841 4.8841 5.2449 5.2449 6.3669 6.3669 7.4281 7.4281 7.7277 7.7277 9.5904 9.5904 k = 0.6279-0.4910-1.3275 ( 4176 PWs) bands (ev): -5.0927 -5.0927 -5.0530 -5.0530 -4.8355 -4.8355 -4.6336 -4.6336 -4.4108 -4.4108 1.2705 1.2705 1.4726 1.4726 1.7422 1.7422 1.8746 1.8746 2.3258 2.3258 3.0256 3.0256 4.8020 4.8020 4.9797 4.9797 5.2441 5.2441 6.3218 6.3218 7.3259 7.3259 7.6479 7.6479 9.6017 9.6017 k = 0.6211-0.4596-1.3275 ( 4174 PWs) bands (ev): -5.1328 -5.1328 -5.0910 -5.0910 -4.8447 -4.8447 -4.6178 -4.6178 -4.3441 -4.3441 1.2614 1.2614 1.5045 1.5045 1.7559 1.7559 1.9108 1.9108 2.2951 2.2951 2.9953 2.9953 4.8839 4.8839 5.0694 5.0694 5.2550 5.2550 6.2758 6.2758 7.2257 7.2257 7.5721 7.5721 9.6013 9.6013 k = 0.6144-0.4281-1.3275 ( 4166 PWs) bands (ev): -5.1711 -5.1711 -5.1273 -5.1273 -4.8542 -4.8542 -4.6036 -4.6036 -4.2795 -4.2795 1.2411 1.2411 1.5407 1.5407 1.7661 1.7661 1.9587 1.9587 2.2781 2.2781 2.9686 2.9686 4.9460 4.9460 5.1491 5.1491 5.2846 5.2846 6.2307 6.2307 7.1300 7.1300 7.5011 7.5011 9.5867 9.5867 k = 0.6077-0.3966-1.3275 ( 4168 PWs) bands (ev): -5.2074 -5.2074 -5.1617 -5.1617 -4.8637 -4.8637 -4.5909 -4.5909 -4.2173 -4.2173 1.2160 1.2160 1.5664 1.5664 1.7910 1.7910 1.9988 1.9988 2.2839 2.2839 2.9459 2.9459 4.9831 4.9831 5.2156 5.2156 5.3341 5.3341 6.1896 6.1896 7.0420 7.0420 7.4359 7.4359 9.5548 9.5548 k = 0.6009-0.3651-1.3275 ( 4164 PWs) bands (ev): -5.2418 -5.2418 -5.1943 -5.1943 -4.8733 -4.8733 -4.5798 -4.5798 -4.1577 -4.1577 1.1893 1.1893 1.5752 1.5752 1.8351 1.8351 2.0219 2.0219 2.3196 2.3196 2.9275 2.9275 4.9985 4.9985 5.2672 5.2672 5.3927 5.3927 6.1573 6.1573 6.9656 6.9656 7.3774 7.3774 9.5030 9.5030 k = 0.5942-0.3337-1.3275 ( 4166 PWs) bands (ev): -5.2742 -5.2742 -5.2249 -5.2249 -4.8827 -4.8827 -4.5700 -4.5700 -4.1008 -4.1008 1.1626 1.1626 1.5712 1.5712 1.8852 1.8852 2.0387 2.0387 2.3807 2.3807 2.9141 2.9141 4.9995 4.9995 5.2991 5.2991 5.4463 5.4463 6.1399 6.1399 6.9056 6.9056 7.3266 7.3266 9.4306 9.4306 k = 0.5875-0.3022-1.3275 ( 4166 PWs) bands (ev): -5.3044 -5.3044 -5.2536 -5.2536 -4.8920 -4.8920 -4.5614 -4.5614 -4.0468 -4.0468 1.1367 1.1367 1.5609 1.5609 1.9148 1.9148 2.0776 2.0776 2.4560 2.4560 2.9069 2.9069 4.9917 4.9917 5.3049 5.3049 5.4841 5.4841 6.1432 6.1432 6.8669 6.8669 7.2844 7.2844 9.3410 9.3410 k = 0.5808-0.2707-1.3275 ( 4164 PWs) bands (ev): -5.3326 -5.3326 -5.2803 -5.2803 -4.9009 -4.9009 -4.5540 -4.5540 -3.9960 -3.9960 1.1120 1.1120 1.5480 1.5480 1.9150 1.9150 2.1501 2.1501 2.5358 2.5358 2.9085 2.9085 4.9779 4.9779 5.2821 5.2821 5.4995 5.4995 6.1685 6.1685 6.8538 6.8538 7.2519 7.2519 9.2403 9.2403 k = 0.5740-0.2393-1.3275 ( 4170 PWs) bands (ev): -5.3586 -5.3586 -5.3049 -5.3049 -4.9096 -4.9096 -4.5477 -4.5477 -3.9486 -3.9486 1.0888 1.0888 1.5343 1.5343 1.9009 1.9009 2.2416 2.2416 2.6111 2.6111 2.9239 2.9239 4.9587 4.9587 5.2333 5.2333 5.4904 5.4904 6.2115 6.2115 6.8682 6.8682 7.2300 7.2300 9.1348 9.1348 k = 0.5673-0.2078-1.3275 ( 4168 PWs) bands (ev): -5.3824 -5.3824 -5.3275 -5.3275 -4.9177 -4.9177 -4.5423 -4.5423 -3.9047 -3.9047 1.0672 1.0672 1.5209 1.5209 1.8823 1.8823 2.3425 2.3425 2.6724 2.6724 2.9603 2.9603 4.9331 4.9331 5.1652 5.1652 5.4593 5.4593 6.2642 6.2642 6.9088 6.9088 7.2198 7.2198 9.0293 9.0293 k = 0.5606-0.1763-1.3275 ( 4164 PWs) bands (ev): -5.4040 -5.4040 -5.3480 -5.3480 -4.9253 -4.9253 -4.5377 -4.5377 -3.8644 -3.8644 1.0475 1.0475 1.5082 1.5082 1.8628 1.8628 2.4487 2.4487 2.7140 2.7140 3.0222 3.0222 4.8982 4.8982 5.0859 5.0859 5.4118 5.4118 6.3190 6.3190 6.9716 6.9716 7.2225 7.2225 8.9268 8.9268 k = 0.5538-0.1448-1.3275 ( 4152 PWs) bands (ev): -5.4233 -5.4233 -5.3664 -5.3664 -4.9323 -4.9323 -4.5338 -4.5338 -3.8280 -3.8280 1.0297 1.0297 1.4965 1.4965 1.8439 1.8439 2.5566 2.5566 2.7402 2.7402 3.1050 3.1050 4.8481 4.8481 5.0042 5.0042 5.3549 5.3549 6.3698 6.3698 7.0507 7.0507 7.2392 7.2392 8.8289 8.8289 k = 0.5471-0.1134-1.3275 ( 4160 PWs) bands (ev): -5.4405 -5.4405 -5.3827 -5.3827 -4.9386 -4.9386 -4.5307 -4.5307 -3.7956 -3.7956 1.0139 1.0139 1.4861 1.4861 1.8265 1.8265 2.6584 2.6584 2.7646 2.7646 3.1999 3.1999 4.7777 4.7777 4.9272 4.9272 5.2961 5.2961 6.4132 6.4132 7.1380 7.1380 7.2726 7.2726 8.7360 8.7360 k = 0.5404-0.0819-1.3275 ( 4166 PWs) bands (ev): -5.4553 -5.4553 -5.3969 -5.3969 -4.9442 -4.9442 -4.5281 -4.5281 -3.7672 -3.7672 1.0001 1.0001 1.4769 1.4769 1.8109 1.8109 2.7216 2.7216 2.8232 2.8232 3.2999 3.2999 4.6896 4.6896 4.8536 4.8536 5.2424 5.2424 6.4477 6.4477 7.2193 7.2193 7.3302 7.3302 8.6477 8.6477 k = 0.5336-0.0504-1.3275 ( 4170 PWs) bands (ev): -5.4679 -5.4679 -5.4088 -5.4088 -4.9491 -4.9491 -4.5260 -4.5260 -3.7430 -3.7430 0.9883 0.9883 1.4691 1.4691 1.7974 1.7974 2.7401 2.7401 2.9229 2.9229 3.4000 3.4000 4.5940 4.5940 4.7766 4.7766 5.1980 5.1980 6.4735 6.4735 7.2811 7.2811 7.4187 7.4187 8.5624 8.5624 k = 0.5269-0.0190-1.3275 ( 4166 PWs) bands (ev): -5.4783 -5.4783 -5.4187 -5.4187 -4.9530 -4.9530 -4.5244 -4.5244 -3.7231 -3.7231 0.9787 0.9787 1.4627 1.4627 1.7862 1.7862 2.7470 2.7470 3.0292 3.0292 3.4951 3.4951 4.5011 4.5011 4.6933 4.6933 5.1645 5.1645 6.4919 6.4919 7.3282 7.3282 7.5254 7.5254 8.4783 8.4783 k = 0.5202 0.0125-1.3275 ( 4170 PWs) bands (ev): -5.4863 -5.4863 -5.4263 -5.4263 -4.9562 -4.9562 -4.5232 -4.5232 -3.7075 -3.7075 0.9711 0.9711 1.4577 1.4577 1.7773 1.7773 2.7505 2.7505 3.1302 3.1302 3.5787 3.5787 4.4216 4.4216 4.6058 4.6058 5.1408 5.1408 6.5044 6.5044 7.3663 7.3663 7.6371 7.6371 8.3938 8.3938 k = 0.5135 0.0440-1.3275 ( 4174 PWs) bands (ev): -5.4921 -5.4921 -5.4318 -5.4318 -4.9585 -4.9585 -4.5223 -4.5223 -3.6963 -3.6963 0.9657 0.9657 1.4541 1.4541 1.7710 1.7710 2.7526 2.7526 3.2175 3.2175 3.6427 3.6427 4.3677 4.3677 4.5193 4.5193 5.1254 5.1254 6.5123 6.5123 7.3951 7.3951 7.7443 7.7443 8.3101 8.3101 k = 0.5067 0.0754-1.3275 ( 4172 PWs) bands (ev): -5.4955 -5.4955 -5.4351 -5.4351 -4.9599 -4.9599 -4.5218 -4.5218 -3.6896 -3.6896 0.9625 0.9625 1.4520 1.4520 1.7672 1.7672 2.7537 2.7537 3.2796 3.2796 3.6802 3.6802 4.3512 4.3512 4.4420 4.4420 5.1167 5.1167 6.5166 6.5166 7.4133 7.4133 7.8331 7.8331 8.2368 8.2368 k = 0.5000 0.1069-1.3275 ( 4176 PWs) bands (ev): -5.4967 -5.4967 -5.4362 -5.4362 -4.9603 -4.9603 -4.5217 -4.5217 -3.6874 -3.6874 0.9614 0.9614 1.4512 1.4512 1.7659 1.7659 2.7541 2.7541 3.3027 3.3027 3.6917 3.6917 4.3647 4.3647 4.3958 4.3958 5.1140 5.1140 6.5180 6.5180 7.4195 7.4195 7.8722 7.8722 8.2030 8.2030 k = 0.5000 0.1069-1.3275 ( 4176 PWs) bands (ev): -5.4967 -5.4967 -5.4362 -5.4362 -4.9603 -4.9603 -4.5217 -4.5217 -3.6874 -3.6874 0.9614 0.9614 1.4512 1.4512 1.7659 1.7659 2.7541 2.7541 3.3027 3.3027 3.6917 3.6917 4.3647 4.3647 4.3958 4.3958 5.1140 5.1140 6.5180 6.5180 7.4195 7.4195 7.8722 7.8722 8.2030 8.2030 k = 0.5269 0.1127-1.3169 ( 4172 PWs) bands (ev): -5.4991 -5.4991 -5.4330 -5.4330 -4.9651 -4.9651 -4.5161 -4.5161 -3.6892 -3.6892 0.9570 0.9570 1.4576 1.4576 1.7685 1.7685 2.7553 2.7553 3.2903 3.2903 3.7007 3.7007 4.3046 4.3046 4.4596 4.4596 5.1060 5.1060 6.5262 6.5262 7.4055 7.4055 7.8845 7.8845 8.1971 8.1971 k = 0.5538 0.1184-1.3063 ( 4172 PWs) bands (ev): -5.5050 -5.5050 -5.4246 -5.4246 -4.9785 -4.9785 -4.5001 -4.5001 -3.6948 -3.6948 0.9443 0.9443 1.4758 1.4758 1.7765 1.7765 2.7589 2.7589 3.2567 3.2567 3.7232 3.7232 4.2369 4.2369 4.5395 4.5395 5.0831 5.0831 6.5494 6.5494 7.3690 7.3690 7.9160 7.9160 8.1800 8.1800 k = 0.5808 0.1242-1.2957 ( 4171 PWs) bands (ev): -5.5126 -5.5126 -5.4132 -5.4132 -4.9987 -4.9987 -4.4755 -4.4755 -3.7041 -3.7041 0.9252 0.9252 1.5042 1.5042 1.7897 1.7897 2.7649 2.7649 3.2091 3.2091 3.7494 3.7494 4.1770 4.1770 4.6218 4.6218 5.0481 5.0481 6.5834 6.5834 7.3212 7.3212 7.9534 7.9534 8.1555 8.1555 k = 0.6077 0.1299-1.2851 ( 4164 PWs) bands (ev): -5.5205 -5.5205 -5.4002 -5.4002 -5.0234 -5.0234 -4.4446 -4.4446 -3.7169 -3.7169 0.9016 0.9016 1.5405 1.5405 1.8083 1.8083 2.7729 2.7729 3.1537 3.1537 3.7683 3.7683 4.1296 4.1296 4.7056 4.7056 5.0051 5.0051 6.6209 6.6209 7.2739 7.2739 7.9758 7.9758 8.1377 8.1377 k = 0.6346 0.1357-1.2745 ( 4169 PWs) bands (ev): -5.5281 -5.5281 -5.3869 -5.3869 -5.0501 -5.0501 -4.4091 -4.4091 -3.7330 -3.7330 0.8754 0.8754 1.5828 1.5828 1.8322 1.8322 2.7825 2.7825 3.0945 3.0945 3.7700 3.7700 4.0998 4.0998 4.7899 4.7899 4.9593 4.9593 6.6516 6.6516 7.2390 7.2390 7.9565 7.9565 8.1511 8.1511 k = 0.6615 0.1415-1.2639 ( 4172 PWs) bands (ev): -5.5352 -5.5352 -5.3743 -5.3743 -5.0768 -5.0768 -4.3708 -4.3708 -3.7522 -3.7522 0.8479 0.8479 1.6294 1.6294 1.8615 1.8615 2.7927 2.7927 3.0348 3.0348 3.7500 3.7500 4.0872 4.0872 4.8684 4.8684 4.9215 4.9215 6.6632 6.6632 7.2289 7.2289 7.9014 7.9014 8.1903 8.1903 k = 0.6615 0.1415-1.2639 ( 4172 PWs) bands (ev): -5.5352 -5.5352 -5.3743 -5.3743 -5.0768 -5.0768 -4.3708 -4.3708 -3.7522 -3.7522 0.8479 0.8479 1.6294 1.6294 1.8615 1.8615 2.7927 2.7927 3.0348 3.0348 3.7500 3.7500 4.0872 4.0872 4.8684 4.8684 4.9215 4.9215 6.6632 6.6632 7.2289 7.2289 7.9014 7.9014 8.1903 8.1903 k = 0.6576 0.1406-1.2316 ( 4170 PWs) bands (ev): -5.5777 -5.5777 -5.3498 -5.3498 -5.1067 -5.1067 -4.3100 -4.3100 -3.7688 -3.7688 0.8886 0.8886 1.5841 1.5841 1.8735 1.8735 2.7992 2.7992 3.0209 3.0209 3.7525 3.7525 4.1115 4.1115 4.8892 4.8892 4.9768 4.9768 6.6158 6.6158 7.1849 7.1849 7.8907 7.8907 8.2000 8.2000 k = 0.6536 0.1398-1.1992 ( 4170 PWs) bands (ev): -5.6248 -5.6248 -5.3567 -5.3567 -5.1079 -5.1079 -4.2451 -4.2451 -3.7833 -3.7833 0.9321 0.9321 1.5450 1.5450 1.8923 1.8923 2.8080 2.8080 3.0088 3.0088 3.7544 3.7544 4.1379 4.1379 4.9101 4.9101 5.0311 5.0311 6.5699 6.5699 7.1487 7.1487 7.8802 7.8802 8.2092 8.2092 k = 0.6497 0.1389-1.1668 ( 4170 PWs) bands (ev): -5.6753 -5.6753 -5.3933 -5.3933 -5.0818 -5.0818 -4.1786 -4.1786 -3.7948 -3.7948 0.9764 0.9764 1.5154 1.5154 1.9164 1.9164 2.8190 2.8190 2.9988 2.9988 3.7562 3.7562 4.1658 4.1658 4.9320 4.9320 5.0811 5.0811 6.5278 6.5278 7.1199 7.1199 7.8697 7.8697 8.2180 8.2180 k = 0.6458 0.1381-1.1344 ( 4174 PWs) bands (ev): -5.7286 -5.7286 -5.4454 -5.4454 -5.0424 -5.0424 -4.1131 -4.1131 -3.8014 -3.8014 1.0192 1.0192 1.4985 1.4985 1.9450 1.9450 2.8316 2.8316 2.9913 2.9913 3.7586 3.7586 4.1949 4.1949 4.9553 4.9553 5.1242 5.1242 6.4919 6.4919 7.0981 7.0981 7.8592 7.8592 8.2262 8.2262 k = 0.6418 0.1372-1.1020 ( 4170 PWs) bands (ev): -5.7840 -5.7840 -5.5039 -5.5039 -4.9989 -4.9989 -4.0528 -4.0528 -3.7995 -3.7995 1.0573 1.0573 1.4975 1.4975 1.9779 1.9779 2.8453 2.8453 2.9870 2.9870 3.7617 3.7617 4.2250 4.2250 4.9798 4.9798 5.1582 5.1582 6.4643 6.4643 7.0833 7.0833 7.8486 7.8486 8.2338 8.2338 k = 0.6379 0.1364-1.0697 ( 4170 PWs) bands (ev): -5.8412 -5.8412 -5.5649 -5.5649 -4.9555 -4.9555 -4.0041 -4.0041 -3.7828 -3.7828 1.0884 1.0884 1.5149 1.5149 2.0149 2.0149 2.8591 2.8591 2.9870 2.9870 3.7659 3.7659 4.2560 4.2560 5.0054 5.0054 5.1812 5.1812 6.4460 6.4460 7.0758 7.0758 7.8376 7.8376 8.2407 8.2407 k = 0.6339 0.1356-1.0373 ( 4166 PWs) bands (ev): -5.8996 -5.8996 -5.6264 -5.6264 -4.9142 -4.9142 -3.9729 -3.9729 -3.7458 -3.7458 1.1118 1.1118 1.5510 1.5510 2.0560 2.0560 2.8716 2.8716 2.9926 2.9926 3.7713 3.7713 4.2879 4.2879 5.0316 5.0316 5.1927 5.1927 6.4371 6.4371 7.0762 7.0762 7.8263 7.8263 8.2466 8.2466 k = 0.6300 0.1347-1.0049 ( 4161 PWs) bands (ev): -5.9588 -5.9588 -5.6876 -5.6876 -4.8762 -4.8762 -3.9577 -3.9577 -3.6900 -3.6900 1.1296 1.1296 1.6037 1.6037 2.1010 2.1010 2.8817 2.8817 3.0050 3.0050 3.7780 3.7780 4.3207 4.3207 5.0571 5.0571 5.1940 5.1940 6.4359 6.4359 7.0857 7.0857 7.8145 7.8145 8.2516 8.2516 k = 0.6261 0.1339-0.9725 ( 4163 PWs) bands (ev): -6.0185 -6.0185 -5.7482 -5.7482 -4.8421 -4.8421 -3.9518 -3.9518 -3.6222 -3.6222 1.1450 1.1450 1.6693 1.6693 2.1502 2.1502 2.8892 2.8892 3.0246 3.0246 3.7860 3.7860 4.3542 4.3542 5.0784 5.0784 5.1895 5.1895 6.4397 6.4397 7.1054 7.1054 7.8021 7.8021 8.2554 8.2554 k = 0.6221 0.1330-0.9401 ( 4159 PWs) bands (ev): -6.0782 -6.0782 -5.8078 -5.8078 -4.8126 -4.8126 -3.9499 -3.9499 -3.5479 -3.5479 1.1611 1.1611 1.7441 1.7441 2.2035 2.2035 2.8949 2.8949 3.0508 3.0508 3.7953 3.7953 4.3884 4.3884 5.0871 5.0871 5.1896 5.1896 6.4450 6.4450 7.1363 7.1363 7.7891 7.7891 8.2579 8.2579 k = 0.6182 0.1322-0.9078 ( 4157 PWs) bands (ev): -6.1377 -6.1377 -5.8662 -5.8662 -4.7877 -4.7877 -3.9491 -3.9491 -3.4701 -3.4701 1.1802 1.1802 1.8251 1.8251 2.2610 2.2610 2.9002 2.9002 3.0825 3.0825 3.8058 3.8058 4.4232 4.4232 5.0748 5.0748 5.2047 5.2047 6.4487 6.4487 7.1783 7.1783 7.7756 7.7756 8.2592 8.2592 k = 0.6142 0.1313-0.8754 ( 4158 PWs) bands (ev): -6.1967 -6.1967 -5.9234 -5.9234 -4.7677 -4.7677 -3.9481 -3.9481 -3.3904 -3.3904 1.2040 1.2040 1.9099 1.9099 2.3227 2.3227 2.9064 2.9064 3.1190 3.1190 3.8176 3.8176 4.4585 4.4585 5.0465 5.0465 5.2321 5.2321 6.4486 6.4486 7.2306 7.2306 7.7617 7.7617 8.2593 8.2593 k = 0.6103 0.1305-0.8430 ( 4145 PWs) bands (ev): -6.2550 -6.2550 -5.9793 -5.9793 -4.7526 -4.7526 -3.9463 -3.9463 -3.3097 -3.3097 1.2334 1.2334 1.9964 1.9964 2.3881 2.3881 2.9150 2.9150 3.1598 3.1598 3.8305 3.8305 4.4939 4.4939 5.0105 5.0105 5.2656 5.2656 6.4434 6.4434 7.2907 7.2907 7.7480 7.7480 8.2585 8.2585 k = 0.6064 0.1297-0.8106 ( 4151 PWs) bands (ev): -6.3123 -6.3123 -6.0339 -6.0339 -4.7420 -4.7420 -3.9435 -3.9435 -3.2285 -3.2285 1.2691 1.2691 2.0832 2.0832 2.4561 2.4561 2.9280 2.9280 3.2045 3.2045 3.8444 3.8444 4.5290 4.5290 4.9715 4.9715 5.3024 5.3024 6.4329 6.4329 7.3546 7.3546 7.7355 7.7355 8.2574 8.2574 k = 0.6024 0.1288-0.7782 ( 4146 PWs) bands (ev): -6.3684 -6.3684 -6.0870 -6.0870 -4.7357 -4.7357 -3.9398 -3.9398 -3.1474 -3.1474 1.3116 1.3116 2.1689 2.1689 2.5243 2.5243 2.9479 2.9479 3.2532 3.2532 3.8593 3.8593 4.5630 4.5630 4.9328 4.9328 5.3414 5.3414 6.4171 6.4171 7.4167 7.4167 7.7265 7.7265 8.2569 8.2569 k = 0.5985 0.1280-0.7459 ( 4144 PWs) bands (ev): -6.4231 -6.4231 -6.1387 -6.1387 -4.7332 -4.7332 -3.9354 -3.9354 -3.0667 -3.0667 1.3611 1.3611 2.2528 2.2528 2.5889 2.5889 2.9787 2.9787 3.3058 3.3058 3.8750 3.8750 4.5944 4.5944 4.8973 4.8973 5.3818 5.3818 6.3965 6.3965 7.4686 7.4686 7.7251 7.7251 8.2587 8.2587 k = 0.5945 0.1271-0.7135 ( 4154 PWs) bands (ev): -6.4764 -6.4764 -6.1888 -6.1888 -4.7342 -4.7342 -3.9306 -3.9306 -2.9866 -2.9866 1.4176 1.4176 2.3345 2.3345 2.6448 2.6448 3.0246 3.0246 3.3626 3.3626 3.8915 3.8915 4.6206 4.6206 4.8687 4.8687 5.4232 5.4232 6.3716 6.3716 7.5009 7.5009 7.7354 7.7354 8.2656 8.2656 k = 0.5906 0.1263-0.6811 ( 4158 PWs) bands (ev): -6.5281 -6.5281 -6.2373 -6.2373 -4.7381 -4.7381 -3.9256 -3.9256 -2.9075 -2.9075 1.4811 1.4811 2.4138 2.4138 2.6885 2.6885 3.0882 3.0882 3.4239 3.4239 3.9088 3.9088 4.6374 4.6374 4.8521 4.8521 5.4654 5.4654 6.3429 6.3429 7.5100 7.5100 7.7552 7.7552 8.2811 8.2811 k = 0.5867 0.1254-0.6487 ( 4158 PWs) bands (ev): -6.5781 -6.5781 -6.2841 -6.2841 -4.7444 -4.7444 -3.9207 -3.9207 -2.8296 -2.8296 1.5517 1.5517 2.4905 2.4905 2.7203 2.7203 3.1677 3.1677 3.4904 3.4904 3.9269 3.9269 4.6410 4.6410 4.8518 4.8518 5.5078 5.5078 6.3108 6.3108 7.5012 7.5012 7.7733 7.7733 8.3085 8.3085 k = 0.5827 0.1246-0.6164 ( 4151 PWs) bands (ev): -6.6263 -6.6263 -6.3292 -6.3292 -4.7528 -4.7528 -3.9161 -3.9161 -2.7531 -2.7531 1.6291 1.6291 2.5638 2.5638 2.7441 2.7441 3.2582 3.2582 3.5628 3.5628 3.9462 3.9462 4.6324 4.6324 4.8670 4.8670 5.5503 5.5503 6.2759 6.2759 7.4816 7.4816 7.7791 7.7791 8.3487 8.3487 k = 0.5788 0.1238-0.5840 ( 4153 PWs) bands (ev): -6.6726 -6.6726 -6.3726 -6.3726 -4.7626 -4.7626 -3.9120 -3.9120 -2.6783 -2.6783 1.7131 1.7131 2.6306 2.6306 2.7664 2.7664 3.3538 3.3538 3.6414 3.6414 3.9677 3.9677 4.6172 4.6172 4.8926 4.8926 5.5922 5.5922 6.2384 6.2384 7.4559 7.4559 7.7679 7.7679 8.3987 8.3987 k = 0.5748 0.1229-0.5516 ( 4148 PWs) bands (ev): -6.7170 -6.7170 -6.4142 -6.4142 -4.7737 -4.7737 -3.9085 -3.9085 -2.6053 -2.6053 1.8034 1.8034 2.6825 2.6825 2.7984 2.7984 3.4497 3.4497 3.7251 3.7251 3.9938 3.9938 4.6006 4.6006 4.9236 4.9236 5.6332 5.6332 6.1991 6.1991 7.4267 7.4267 7.7395 7.7395 8.4510 8.4510 k = 0.5709 0.1221-0.5192 ( 4146 PWs) bands (ev): -6.7594 -6.7594 -6.4539 -6.4539 -4.7856 -4.7856 -3.9057 -3.9057 -2.5344 -2.5344 1.8998 1.8998 2.7111 2.7111 2.8502 2.8502 3.5426 3.5426 3.8083 3.8083 4.0302 4.0302 4.5859 4.5859 4.9565 4.9565 5.6726 5.6726 6.1582 6.1582 7.3958 7.3958 7.6952 7.6952 8.4932 8.4932 k = 0.5670 0.1212-0.4868 ( 4145 PWs) bands (ev): -6.7997 -6.7997 -6.4917 -6.4917 -4.7981 -4.7981 -3.9036 -3.9036 -2.4658 -2.4658 2.0019 2.0019 2.7228 2.7228 2.9166 2.9166 3.6311 3.6311 3.8787 3.8787 4.0880 4.0880 4.5754 4.5754 4.9893 4.9893 5.7100 5.7100 6.1166 6.1166 7.3645 7.3645 7.6363 7.6363 8.5016 8.5016 k = 0.5630 0.1204-0.4545 ( 4138 PWs) bands (ev): -6.8380 -6.8380 -6.5275 -6.5275 -4.8109 -4.8109 -3.9023 -3.9023 -2.3998 -2.3998 2.1091 2.1091 2.7265 2.7265 2.9895 2.9895 3.7153 3.7153 3.9269 3.9269 4.1734 4.1734 4.5716 4.5716 5.0202 5.0202 5.7447 5.7447 6.0747 6.0747 7.3340 7.3340 7.5637 7.5637 8.4505 8.4505 k = 0.5591 0.1196-0.4221 ( 4136 PWs) bands (ev): -6.8740 -6.8740 -6.5614 -6.5614 -4.8238 -4.8238 -3.9015 -3.9015 -2.3365 -2.3365 2.2210 2.2210 2.7265 2.7265 3.0652 3.0652 3.7953 3.7953 3.9586 3.9586 4.2751 4.2751 4.5788 4.5788 5.0479 5.0479 5.7760 5.7760 6.0335 6.0335 7.3050 7.3050 7.4784 7.4784 8.3578 8.3578 k = 0.5551 0.1187-0.3897 ( 4125 PWs) bands (ev): -6.9079 -6.9079 -6.5932 -6.5932 -4.8366 -4.8366 -3.9014 -3.9014 -2.2762 -2.2762 2.3368 2.3368 2.7246 2.7246 3.1425 3.1425 3.8692 3.8692 3.9852 3.9852 4.3718 4.3718 4.6077 4.6077 5.0708 5.0708 5.8033 5.8033 5.9939 5.9939 7.2761 7.2761 7.3838 7.3838 8.2536 8.2536 k = 0.5512 0.1179-0.3573 ( 4126 PWs) bands (ev): -6.9396 -6.9396 -6.6230 -6.6230 -4.8490 -4.8490 -3.9019 -3.9019 -2.2190 -2.2190 2.4550 2.4550 2.7225 2.7225 3.2206 3.2206 3.9289 3.9289 4.0201 4.0201 4.4391 4.4391 4.6758 4.6758 5.0878 5.0878 5.8250 5.8250 5.9579 5.9579 7.2276 7.2276 7.3019 7.3019 8.1512 8.1512 k = 0.5473 0.1170-0.3249 ( 4128 PWs) bands (ev): -6.9690 -6.9690 -6.6507 -6.6507 -4.8610 -4.8610 -3.9028 -3.9028 -2.1651 -2.1651 2.5713 2.5713 2.7244 2.7244 3.2992 3.2992 3.9638 3.9638 4.0767 4.0767 4.4739 4.4739 4.7809 4.7809 5.0981 5.0981 5.8364 5.8364 5.9307 5.9307 7.1241 7.1241 7.2713 7.2713 8.0550 8.0550 k = 0.5433 0.1162-0.2926 ( 4132 PWs) bands (ev): -6.9962 -6.9962 -6.6763 -6.6763 -4.8725 -4.8725 -3.9040 -3.9040 -2.1148 -2.1148 2.6594 2.6594 2.7564 2.7564 3.3779 3.3779 3.9824 3.9824 4.1479 4.1479 4.4932 4.4932 4.9004 4.9004 5.1031 5.1031 5.8270 5.8270 5.9231 5.9231 6.9978 6.9978 7.2634 7.2634 7.9664 7.9664 k = 0.5394 0.1153-0.2602 ( 4137 PWs) bands (ev): -7.0211 -7.0211 -6.6998 -6.6998 -4.8833 -4.8833 -3.9056 -3.9056 -2.0682 -2.0682 2.6793 2.6793 2.8576 2.8576 3.4562 3.4562 3.9955 3.9955 4.2238 4.2238 4.5070 4.5070 5.0069 5.0069 5.1164 5.1164 5.7979 5.7979 5.9347 5.9347 6.8643 6.8643 7.2660 7.2660 7.8856 7.8856 k = 0.5355 0.1145-0.2278 ( 4138 PWs) bands (ev): -7.0436 -7.0436 -6.7211 -6.7211 -4.8933 -4.8933 -3.9073 -3.9073 -2.0254 -2.0254 2.6781 2.6781 2.9805 2.9805 3.5333 3.5333 4.0070 4.0070 4.3009 4.3009 4.5192 4.5192 5.0412 5.0412 5.1898 5.1898 5.7600 5.7600 5.9549 5.9549 6.7295 6.7295 7.2773 7.2773 7.8126 7.8126 k = 0.5315 0.1137-0.1954 ( 4130 PWs) bands (ev): -7.0639 -7.0639 -6.7401 -6.7401 -4.9024 -4.9024 -3.9090 -3.9090 -1.9867 -1.9867 2.6731 2.6731 3.1064 3.1064 3.6081 3.6081 4.0191 4.0191 4.3770 4.3770 4.5311 4.5311 5.0279 5.0279 5.2923 5.2923 5.7201 5.7201 5.9788 5.9788 6.5988 6.5988 7.2960 7.2960 7.7477 7.7477 k = 0.5276 0.1128-0.1630 ( 4130 PWs) bands (ev): -7.0817 -7.0817 -6.7570 -6.7570 -4.9107 -4.9107 -3.9108 -3.9108 -1.9522 -1.9522 2.6672 2.6672 3.2311 3.2311 3.6788 3.6788 4.0334 4.0334 4.4490 4.4490 4.5448 4.5448 5.0040 5.0040 5.3768 5.3768 5.6859 5.6859 6.0032 6.0032 6.4795 6.4795 7.3203 7.3203 7.6917 7.6917 k = 0.5236 0.1120-0.1307 ( 4131 PWs) bands (ev): -7.0973 -7.0973 -6.7717 -6.7717 -4.9179 -4.9179 -3.9125 -3.9125 -1.9220 -1.9220 2.6614 2.6614 3.3519 3.3519 3.7428 3.7428 4.0518 4.0518 4.5077 4.5077 4.5680 4.5680 4.9783 4.9783 5.4170 5.4170 5.6709 5.6709 6.0238 6.0238 6.3827 6.3827 7.3478 7.3478 7.6462 7.6462 k = 0.5197 0.1111-0.0983 ( 4133 PWs) bands (ev): -7.1104 -7.1104 -6.7842 -6.7842 -4.9241 -4.9241 -3.9141 -3.9141 -1.8962 -1.8962 2.6559 2.6559 3.4661 3.4661 3.7964 3.7964 4.0761 4.0761 4.5366 4.5366 4.6144 4.6144 4.9568 4.9568 5.4012 5.4012 5.6750 5.6750 6.0361 6.0361 6.3228 6.3228 7.3745 7.3745 7.6143 7.6143 k = 0.5158 0.1103-0.0659 ( 4139 PWs) bands (ev): -7.1212 -7.1212 -6.7943 -6.7943 -4.9293 -4.9293 -3.9154 -3.9154 -1.8749 -1.8749 2.6512 2.6512 3.5708 3.5708 3.8365 3.8365 4.1063 4.1063 4.5485 4.5485 4.6679 4.6679 4.9458 4.9458 5.3498 5.3498 5.6692 5.6692 6.0425 6.0425 6.3062 6.3062 7.3952 7.3952 7.5999 7.5999 k = 0.5118 0.1094-0.0335 ( 4143 PWs) bands (ev): -7.1296 -7.1296 -6.8023 -6.8023 -4.9333 -4.9333 -3.9165 -3.9165 -1.8583 -1.8583 2.6473 2.6473 3.6625 3.6625 3.8619 3.8619 4.1388 4.1388 4.5551 4.5551 4.7140 4.7140 4.9499 4.9499 5.2838 5.2838 5.6389 5.6389 6.0520 6.0520 6.3190 6.3190 7.4062 7.4062 7.6043 7.6043 k = 0.5079 0.1086-0.0011 ( 4139 PWs) bands (ev): -7.1356 -7.1356 -6.8080 -6.8080 -4.9362 -4.9362 -3.9173 -3.9173 -1.8464 -1.8464 2.6444 2.6444 3.7376 3.7376 3.8736 3.8736 4.1670 4.1670 4.5590 4.5590 4.7509 4.7509 4.9668 4.9668 5.2169 5.2169 5.5965 5.5965 6.0647 6.0647 6.3417 6.3417 7.4092 7.4092 7.6212 7.6212 k = 0.5039 0.1078 0.0312 ( 4138 PWs) bands (ev): -7.1392 -7.1392 -6.8114 -6.8114 -4.9380 -4.9380 -3.9178 -3.9178 -1.8392 -1.8392 2.6426 2.6426 3.7915 3.7915 3.8736 3.8736 4.1853 4.1853 4.5611 4.5611 4.7786 4.7786 4.9858 4.9858 5.1635 5.1635 5.5612 5.5612 6.0748 6.0748 6.3603 6.3603 7.4091 7.4091 7.6390 7.6390 k = 0.5000 0.1069 0.0636 ( 4128 PWs) bands (ev): -7.1404 -7.1404 -6.8125 -6.8125 -4.9386 -4.9386 -3.9180 -3.9180 -1.8368 -1.8368 2.6420 2.6420 3.8139 3.8139 3.8697 3.8697 4.1915 4.1915 4.5618 4.5618 4.7901 4.7901 4.9939 4.9939 5.1422 5.1422 5.5475 5.5475 6.0786 6.0786 6.3673 6.3673 7.4088 7.4088 7.6465 7.6465 k = 0.5000-1.1157-0.6638 ( 4150 PWs) bands (ev): -5.4936 -5.4936 -5.3728 -5.3728 -5.1632 -5.1632 -4.1610 -4.1610 -3.9276 -3.9276 0.5579 0.5579 2.1668 2.1668 2.3357 2.3357 2.6969 2.6969 3.0670 3.0670 3.2744 3.2744 3.3027 3.3027 4.9846 4.9846 5.6207 5.6207 6.0817 6.0817 7.2021 7.2021 8.4020 8.4020 8.6410 8.6410 k = 0.5294-1.1060-0.6580 ( 4146 PWs) bands (ev): -5.4939 -5.4939 -5.3729 -5.3729 -5.1624 -5.1624 -4.1646 -4.1646 -3.9243 -3.9243 0.5606 0.5606 2.1523 2.1523 2.3480 2.3480 2.6758 2.6758 3.0629 3.0629 3.2710 3.2710 3.3394 3.3394 4.9779 4.9779 5.6076 5.6076 6.0955 6.0955 7.2110 7.2110 8.3810 8.3810 8.6260 8.6260 k = 0.5587-1.0962-0.6522 ( 4142 PWs) bands (ev): -5.4951 -5.4951 -5.3729 -5.3729 -5.1600 -5.1600 -4.1748 -4.1748 -3.9150 -3.9150 0.5685 0.5685 2.1182 2.1182 2.3713 2.3713 2.6270 2.6270 3.0475 3.0475 3.2907 3.2907 3.4122 3.4122 4.9588 4.9588 5.5716 5.5716 6.1336 6.1336 7.2370 7.2370 8.3174 8.3174 8.5915 8.5915 k = 0.5881-1.0865-0.6464 ( 4153 PWs) bands (ev): -5.4970 -5.4970 -5.3730 -5.3730 -5.1561 -5.1561 -4.1902 -4.1902 -3.9010 -3.9010 0.5817 0.5817 2.0762 2.0762 2.3763 2.3763 2.5858 2.5858 3.0228 3.0228 3.3300 3.3300 3.5044 3.5044 4.9295 4.9295 5.5190 5.5190 6.1891 6.1891 7.2785 7.2785 8.2159 8.2159 8.5528 8.5528 k = 0.6175-1.0768-0.6406 ( 4157 PWs) bands (ev): -5.4996 -5.4996 -5.3732 -5.3732 -5.1508 -5.1508 -4.2092 -4.2092 -3.8840 -3.8840 0.6000 0.6000 2.0315 2.0315 2.3336 2.3336 2.5879 2.5879 2.9949 2.9949 3.3785 3.3785 3.6072 3.6072 4.8938 4.8938 5.4550 5.4550 6.2558 6.2558 7.3331 7.3331 8.0892 8.0892 8.5137 8.5137 k = 0.6468-1.0671-0.6349 ( 4159 PWs) bands (ev): -5.5030 -5.5030 -5.3733 -5.3733 -5.1439 -5.1439 -4.2306 -4.2306 -3.8652 -3.8652 0.6233 0.6233 1.9857 1.9857 2.2568 2.2568 2.6244 2.6244 2.9676 2.9676 3.4316 3.4316 3.7135 3.7135 4.8561 4.8561 5.3831 5.3831 6.3295 6.3295 7.3975 7.3975 7.9497 7.9497 8.4733 8.4733 k = 0.6762-1.0574-0.6291 ( 4161 PWs) bands (ev): -5.5070 -5.5070 -5.3734 -5.3734 -5.1356 -5.1356 -4.2534 -4.2534 -3.8455 -3.8455 0.6513 0.6513 1.9386 1.9386 2.1698 2.1698 2.6737 2.6737 2.9432 2.9432 3.4872 3.4872 3.8166 3.8166 4.8218 4.8218 5.3057 5.3057 6.4065 6.4065 7.4668 7.4668 7.8082 7.8082 8.4307 8.4307 k = 0.7056-1.0476-0.6233 ( 4161 PWs) bands (ev): -5.5116 -5.5116 -5.3736 -5.3736 -5.1261 -5.1261 -4.2770 -4.2770 -3.8257 -3.8257 0.6839 0.6839 1.8887 1.8887 2.0846 2.0846 2.7254 2.7254 2.9248 2.9248 3.5443 3.5443 3.9098 3.9098 4.7974 4.7974 5.2243 5.2243 6.4837 6.4837 7.5224 7.5224 7.6873 7.6873 8.3857 8.3857 k = 0.7349-1.0379-0.6175 ( 4168 PWs) bands (ev): -5.5168 -5.5168 -5.3737 -5.3737 -5.1153 -5.1153 -4.3009 -4.3009 -3.8061 -3.8061 0.7207 0.7207 1.8333 1.8333 2.0083 2.0083 2.7705 2.7705 2.9185 2.9185 3.6017 3.6017 3.9859 3.9859 4.7903 4.7903 5.1402 5.1402 6.5566 6.5566 7.4761 7.4761 7.6790 7.6790 8.3384 8.3384 k = 0.7643-1.0282-0.6117 ( 4165 PWs) bands (ev): -5.5225 -5.5225 -5.3739 -5.3739 -5.1034 -5.1034 -4.3247 -4.3247 -3.7871 -3.7871 0.7609 0.7609 1.7700 1.7700 1.9460 1.9460 2.7960 2.7960 2.9361 2.9361 3.6575 3.6575 4.0393 4.0393 4.8068 4.8068 5.0545 5.0545 6.6185 6.6185 7.3679 7.3679 7.7492 7.7492 8.2892 8.2892 k = 0.7936-1.0185-0.6059 ( 4166 PWs) bands (ev): -5.5287 -5.5287 -5.3741 -5.3741 -5.0905 -5.0905 -4.3481 -4.3481 -3.7691 -3.7691 0.8038 0.8038 1.7003 1.7003 1.8981 1.8981 2.7994 2.7994 2.9791 2.9791 3.7087 3.7087 4.0700 4.0700 4.8471 4.8471 4.9692 4.9692 6.6585 6.6585 7.2773 7.2773 7.8278 7.8278 8.2390 8.2390 k = 0.8230-1.0088-0.6002 ( 4172 PWs) bands (ev): -5.5352 -5.5352 -5.3743 -5.3743 -5.0768 -5.0768 -4.3708 -4.3708 -3.7522 -3.7522 0.8479 0.8479 1.6294 1.6294 1.8615 1.8615 2.7927 2.7927 3.0348 3.0348 3.7500 3.7500 4.0872 4.0872 4.8684 4.8684 4.9215 4.9215 6.6632 6.6632 7.2289 7.2289 7.9014 7.9014 8.1903 8.1903 Writing output data file Bi2Te3.save init_run : 0.15s CPU 0.36s WALL ( 1 calls) electrons : 309.22s CPU 319.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 309.22s CPU 319.75s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 271 calls) cegterg : 287.31s CPU 296.90s WALL ( 419 calls) Called by sum_band: Called by *egterg: h_psi : 270.51s CPU 282.85s WALL ( 6465 calls) g_psi : 0.18s CPU 0.23s WALL ( 5775 calls) cdiaghg : 24.71s CPU 22.43s WALL ( 6046 calls) cegterg:over : 5.23s CPU 5.13s WALL ( 5775 calls) cegterg:upda : 1.34s CPU 2.74s WALL ( 5775 calls) cegterg:last : 1.10s CPU 1.62s WALL ( 1393 calls) Called by h_psi: h_psi:vloc : 264.68s CPU 276.77s WALL ( 6465 calls) h_psi:vnl : 5.79s CPU 5.92s WALL ( 6465 calls) add_vuspsi : 1.79s CPU 2.29s WALL ( 6465 calls) General routines calbec : 3.99s CPU 3.62s WALL ( 6465 calls) fft : 0.02s CPU 0.04s WALL ( 13 calls) fftw : 253.07s CPU 263.40s WALL ( 576376 calls) davcio : 0.03s CPU 0.11s WALL ( 542 calls) Parallel routines fft_scatter : 110.56s CPU 110.89s WALL ( 576389 calls) PWSCF : 5m23.39s CPU 5m44.26s WALL This run was terminated on: 14:43: 4 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=