Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 2:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NiCl2.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 30 8 719 487 79 Max 39 31 9 721 500 83 Sum 1403 1085 321 25925 17801 2935 bravais-lattice index = 14 lattice parameter (alat) = 11.5835 a.u. unit-cell volume = 423.9084 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.583484 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.832956 celldm(5)= 0.832956 celldm(6)= 0.832956 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.832956 0.553340 0.000000 ) a(3) = ( 0.832956 0.251456 0.492904 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.505325 -0.921950 ) b(2) = ( 0.000000 1.807208 -0.921950 ) b(3) = ( 0.000000 0.000000 2.028791 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ni 10.00 58.69340 Ni( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 345 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 2) = ( 0.0096154 -0.0144743 -0.0088649), wk = 0.0028986 k( 3) = ( 0.0192308 -0.0289485 -0.0177298), wk = 0.0028986 k( 4) = ( 0.0288462 -0.0434228 -0.0265947), wk = 0.0028986 k( 5) = ( 0.0384615 -0.0578971 -0.0354596), wk = 0.0028986 k( 6) = ( 0.0480769 -0.0723714 -0.0443245), wk = 0.0028986 k( 7) = ( 0.0576923 -0.0868456 -0.0531894), wk = 0.0028986 k( 8) = ( 0.0673077 -0.1013199 -0.0620543), wk = 0.0028986 k( 9) = ( 0.0769231 -0.1157942 -0.0709192), wk = 0.0028986 k( 10) = ( 0.0865385 -0.1302685 -0.0797841), wk = 0.0028986 k( 11) = ( 0.0961538 -0.1447427 -0.0886490), wk = 0.0028986 k( 12) = ( 0.1057692 -0.1592170 -0.0975139), wk = 0.0028986 k( 13) = ( 0.1153846 -0.1736913 -0.1063788), wk = 0.0028986 k( 14) = ( 0.1250000 -0.1881656 -0.1152437), wk = 0.0028986 k( 15) = ( 0.1346154 -0.2026398 -0.1241086), wk = 0.0028986 k( 16) = ( 0.1442308 -0.2171141 -0.1329735), wk = 0.0028986 k( 17) = ( 0.1538461 -0.2315884 -0.1418384), wk = 0.0028986 k( 18) = ( 0.1634615 -0.2460627 -0.1507033), wk = 0.0028986 k( 19) = ( 0.1730769 -0.2605369 -0.1595682), wk = 0.0028986 k( 20) = ( 0.1826923 -0.2750112 -0.1684331), wk = 0.0028986 k( 21) = ( 0.1923077 -0.2894855 -0.1772980), wk = 0.0028986 k( 22) = ( 0.2019231 -0.3039598 -0.1861629), wk = 0.0028986 k( 23) = ( 0.2115385 -0.3184340 -0.1950278), wk = 0.0028986 k( 24) = ( 0.2211539 -0.3329083 -0.2038927), wk = 0.0028986 k( 25) = ( 0.2307692 -0.3473826 -0.2127576), wk = 0.0028986 k( 26) = ( 0.2403846 -0.3618569 -0.2216226), wk = 0.0028986 k( 27) = ( 0.2500000 -0.3763311 -0.2304874), wk = 0.0028986 k( 28) = ( 0.2596154 -0.3908054 -0.2393523), wk = 0.0028986 k( 29) = ( 0.2692308 -0.4052797 -0.2482173), wk = 0.0028986 k( 30) = ( 0.2788462 -0.4197539 -0.2570822), wk = 0.0028986 k( 31) = ( 0.2884615 -0.4342282 -0.2659471), wk = 0.0028986 k( 32) = ( 0.2980769 -0.4487025 -0.2748120), wk = 0.0028986 k( 33) = ( 0.3076923 -0.4631768 -0.2836769), wk = 0.0028986 k( 34) = ( 0.3173077 -0.4776510 -0.2925418), wk = 0.0028986 k( 35) = ( 0.3269231 -0.4921253 -0.3014067), wk = 0.0028986 k( 36) = ( 0.3365385 -0.5065996 -0.3102716), wk = 0.0028986 k( 37) = ( 0.3461538 -0.5210739 -0.3191365), wk = 0.0028986 k( 38) = ( 0.3557692 -0.5355481 -0.3280014), wk = 0.0028986 k( 39) = ( 0.3653846 -0.5500224 -0.3368663), wk = 0.0028986 k( 40) = ( 0.3750000 -0.5644967 -0.3457312), wk = 0.0028986 k( 41) = ( 0.3846154 -0.5789710 -0.3545961), wk = 0.0028986 k( 42) = ( 0.3942308 -0.5934452 -0.3634610), wk = 0.0028986 k( 43) = ( 0.4038462 -0.6079195 -0.3723259), wk = 0.0028986 k( 44) = ( 0.4134615 -0.6223938 -0.3811908), wk = 0.0028986 k( 45) = ( 0.4230769 -0.6368681 -0.3900557), wk = 0.0028986 k( 46) = ( 0.4326923 -0.6513423 -0.3989206), wk = 0.0028986 k( 47) = ( 0.4423077 -0.6658166 -0.4077855), wk = 0.0028986 k( 48) = ( 0.4519231 -0.6802909 -0.4166504), wk = 0.0028986 k( 49) = ( 0.4615385 -0.6947652 -0.4255153), wk = 0.0028986 k( 50) = ( 0.4711538 -0.7092394 -0.4343802), wk = 0.0028986 k( 51) = ( 0.4807692 -0.7237137 -0.4432451), wk = 0.0028986 k( 52) = ( 0.4903846 -0.7381880 -0.4521100), wk = 0.0028986 k( 53) = ( 0.5000000 -0.7526623 -0.4609749), wk = 0.0028986 k( 54) = ( 0.5000000 -0.7526623 -0.4609749), wk = 0.0028986 k( 55) = ( 0.5000000 -0.7426932 -0.4772520), wk = 0.0028986 k( 56) = ( 0.5000000 -0.7327242 -0.4935291), wk = 0.0028986 k( 57) = ( 0.5000000 -0.7227551 -0.5098061), wk = 0.0028986 k( 58) = ( 0.5000000 -0.7127861 -0.5260832), wk = 0.0028986 k( 59) = ( 0.5000000 -0.7028170 -0.5423603), wk = 0.0028986 k( 60) = ( 0.5000000 -0.6928480 -0.5586374), wk = 0.0028986 k( 61) = ( 0.5000000 -0.6828789 -0.5749145), wk = 0.0028986 k( 62) = ( 0.5000000 -0.6729099 -0.5911915), wk = 0.0028986 k( 63) = ( 0.5000000 -0.6629409 -0.6074686), wk = 0.0028986 k( 64) = ( 0.5000000 -0.6529718 -0.6237457), wk = 0.0028986 k( 65) = ( 0.5000000 -0.6430028 -0.6400228), wk = 0.0028986 k( 66) = ( 0.5000000 -0.6330337 -0.6562998), wk = 0.0028986 k( 67) = ( 0.5000000 -0.6230647 -0.6725769), wk = 0.0028986 k( 68) = ( 0.5000000 -0.6130956 -0.6888540), wk = 0.0028986 k( 69) = ( 0.5000000 -0.6031266 -0.7051311), wk = 0.0028986 k( 70) = ( 0.5000000 -0.5931575 -0.7214081), wk = 0.0028986 k( 71) = ( 0.5000000 -0.5831885 -0.7376852), wk = 0.0028986 k( 72) = ( 0.5000000 -0.5732194 -0.7539623), wk = 0.0028986 k( 73) = ( 0.5000000 -0.5632504 -0.7702394), wk = 0.0028986 k( 74) = ( 0.5000000 -0.5532813 -0.7865165), wk = 0.0028986 k( 75) = ( 0.5000000 -0.5433123 -0.8027935), wk = 0.0028986 k( 76) = ( 0.5000000 -0.5333433 -0.8190706), wk = 0.0028986 k( 77) = ( 0.5000000 -0.5233742 -0.8353477), wk = 0.0028986 k( 78) = ( 0.5000000 -0.5134052 -0.8516248), wk = 0.0028986 k( 79) = ( 0.5000000 -0.5034361 -0.8679018), wk = 0.0028986 k( 80) = ( 0.5000000 -0.4934671 -0.8841789), wk = 0.0028986 k( 81) = ( 0.5000000 -0.4834980 -0.9004560), wk = 0.0028986 k( 82) = ( 0.5000000 -0.4735290 -0.9167331), wk = 0.0028986 k( 83) = ( 0.5000000 -0.4635599 -0.9330102), wk = 0.0028986 k( 84) = ( 0.5000000 -0.4535909 -0.9492872), wk = 0.0028986 k( 85) = ( 0.5000000 -0.4436218 -0.9655643), wk = 0.0028986 k( 86) = ( 0.5000000 -0.4336528 -0.9818414), wk = 0.0028986 k( 87) = ( 0.5000000 -0.4236837 -0.9981185), wk = 0.0028986 k( 88) = ( 0.5000000 -0.4137147 -1.0143956), wk = 0.0028986 k( 89) = ( 0.8124469 -0.3193920 -0.8295040), wk = 0.0028986 k( 90) = ( 0.8068675 -0.3109932 -0.8130407), wk = 0.0028986 k( 91) = ( 0.8012881 -0.3025944 -0.7965773), wk = 0.0028986 k( 92) = ( 0.7957087 -0.2941956 -0.7801139), wk = 0.0028986 k( 93) = ( 0.7901293 -0.2857968 -0.7636505), wk = 0.0028986 k( 94) = ( 0.7845498 -0.2773979 -0.7471871), wk = 0.0028986 k( 95) = ( 0.7789704 -0.2689991 -0.7307237), wk = 0.0028986 k( 96) = ( 0.7733910 -0.2606003 -0.7142603), wk = 0.0028986 k( 97) = ( 0.7678116 -0.2522015 -0.6977969), wk = 0.0028986 k( 98) = ( 0.7622322 -0.2438027 -0.6813336), wk = 0.0028986 k( 99) = ( 0.7566528 -0.2354039 -0.6648702), wk = 0.0028986 k( 100) = ( 0.7510734 -0.2270050 -0.6484068), wk = 0.0028986 k( 101) = ( 0.7454940 -0.2186062 -0.6319434), wk = 0.0028986 k( 102) = ( 0.7399146 -0.2102074 -0.6154800), wk = 0.0028986 k( 103) = ( 0.7343352 -0.2018086 -0.5990166), wk = 0.0028986 k( 104) = ( 0.7287558 -0.1934097 -0.5825532), wk = 0.0028986 k( 105) = ( 0.7231764 -0.1850109 -0.5660898), wk = 0.0028986 k( 106) = ( 0.7175969 -0.1766121 -0.5496264), wk = 0.0028986 k( 107) = ( 0.7120175 -0.1682133 -0.5331630), wk = 0.0028986 k( 108) = ( 0.7064381 -0.1598145 -0.5166997), wk = 0.0028986 k( 109) = ( 0.7008587 -0.1514156 -0.5002363), wk = 0.0028986 k( 110) = ( 0.6952793 -0.1430168 -0.4837729), wk = 0.0028986 k( 111) = ( 0.6896999 -0.1346180 -0.4673095), wk = 0.0028986 k( 112) = ( 0.6841205 -0.1262192 -0.4508461), wk = 0.0028986 k( 113) = ( 0.6785411 -0.1178204 -0.4343827), wk = 0.0028986 k( 114) = ( 0.6729617 -0.1094215 -0.4179193), wk = 0.0028986 k( 115) = ( 0.6673823 -0.1010227 -0.4014559), wk = 0.0028986 k( 116) = ( 0.6618029 -0.0926239 -0.3849925), wk = 0.0028986 k( 117) = ( 0.6562234 -0.0842251 -0.3685291), wk = 0.0028986 k( 118) = ( 0.6506440 -0.0758263 -0.3520658), wk = 0.0028986 k( 119) = ( 0.6450646 -0.0674274 -0.3356024), wk = 0.0028986 k( 120) = ( 0.6394852 -0.0590286 -0.3191390), wk = 0.0028986 k( 121) = ( 0.6339058 -0.0506298 -0.3026756), wk = 0.0028986 k( 122) = ( 0.6283264 -0.0422310 -0.2862122), wk = 0.0028986 k( 123) = ( 0.6227470 -0.0338322 -0.2697488), wk = 0.0028986 k( 124) = ( 0.6171676 -0.0254333 -0.2532854), wk = 0.0028986 k( 125) = ( 0.6115882 -0.0170345 -0.2368220), wk = 0.0028986 k( 126) = ( 0.6060088 -0.0086357 -0.2203586), wk = 0.0028986 k( 127) = ( 0.6004294 -0.0002369 -0.2038953), wk = 0.0028986 k( 128) = ( 0.5948499 0.0081619 -0.1874319), wk = 0.0028986 k( 129) = ( 0.5892705 0.0165608 -0.1709685), wk = 0.0028986 k( 130) = ( 0.5836911 0.0249596 -0.1545051), wk = 0.0028986 k( 131) = ( 0.5781117 0.0333584 -0.1380417), wk = 0.0028986 k( 132) = ( 0.5725323 0.0417572 -0.1215783), wk = 0.0028986 k( 133) = ( 0.5669529 0.0501561 -0.1051149), wk = 0.0028986 k( 134) = ( 0.5613735 0.0585549 -0.0886515), wk = 0.0028986 k( 135) = ( 0.5557941 0.0669537 -0.0721882), wk = 0.0028986 k( 136) = ( 0.5502147 0.0753525 -0.0557248), wk = 0.0028986 k( 137) = ( 0.5446353 0.0837513 -0.0392614), wk = 0.0028986 k( 138) = ( 0.5390559 0.0921502 -0.0227980), wk = 0.0028986 k( 139) = ( 0.5334764 0.1005490 -0.0063346), wk = 0.0028986 k( 140) = ( 0.5278970 0.1089478 0.0101288), wk = 0.0028986 k( 141) = ( 0.5223176 0.1173466 0.0265922), wk = 0.0028986 k( 142) = ( 0.5167382 0.1257454 0.0430556), wk = 0.0028986 k( 143) = ( 0.5111588 0.1341443 0.0595190), wk = 0.0028986 k( 144) = ( 0.5055794 0.1425431 0.0759824), wk = 0.0028986 k( 145) = ( 0.5000000 0.1509419 0.0924458), wk = 0.0028986 k( 146) = ( 0.5000000 0.1509419 0.0924458), wk = 0.0028986 k( 147) = ( 0.4821429 0.1455511 0.0891441), wk = 0.0028986 k( 148) = ( 0.4642857 0.1401603 0.0858425), wk = 0.0028986 k( 149) = ( 0.4464286 0.1347696 0.0825408), wk = 0.0028986 k( 150) = ( 0.4285714 0.1293788 0.0792392), wk = 0.0028986 k( 151) = ( 0.4107143 0.1239880 0.0759376), wk = 0.0028986 k( 152) = ( 0.3928571 0.1185972 0.0726359), wk = 0.0028986 k( 153) = ( 0.3750000 0.1132064 0.0693343), wk = 0.0028986 k( 154) = ( 0.3571429 0.1078156 0.0660327), wk = 0.0028986 k( 155) = ( 0.3392857 0.1024249 0.0627310), wk = 0.0028986 k( 156) = ( 0.3214286 0.0970341 0.0594294), wk = 0.0028986 k( 157) = ( 0.3035714 0.0916433 0.0561278), wk = 0.0028986 k( 158) = ( 0.2857143 0.0862525 0.0528261), wk = 0.0028986 k( 159) = ( 0.2678571 0.0808617 0.0495245), wk = 0.0028986 k( 160) = ( 0.2500000 0.0754710 0.0462229), wk = 0.0028986 k( 161) = ( 0.2321429 0.0700802 0.0429212), wk = 0.0028986 k( 162) = ( 0.2142857 0.0646894 0.0396196), wk = 0.0028986 k( 163) = ( 0.1964286 0.0592986 0.0363180), wk = 0.0028986 k( 164) = ( 0.1785714 0.0539078 0.0330163), wk = 0.0028986 k( 165) = ( 0.1607143 0.0485170 0.0297147), wk = 0.0028986 k( 166) = ( 0.1428571 0.0431263 0.0264131), wk = 0.0028986 k( 167) = ( 0.1250000 0.0377355 0.0231114), wk = 0.0028986 k( 168) = ( 0.1071429 0.0323447 0.0198098), wk = 0.0028986 k( 169) = ( 0.0892857 0.0269539 0.0165082), wk = 0.0028986 k( 170) = ( 0.0714286 0.0215631 0.0132065), wk = 0.0028986 k( 171) = ( 0.0535714 0.0161723 0.0099049), wk = 0.0028986 k( 172) = ( 0.0357143 0.0107816 0.0066033), wk = 0.0028986 k( 173) = ( 0.0178571 0.0053908 0.0033016), wk = 0.0028986 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 176) = ( 0.0056357 -0.0084835 -0.0166294), wk = 0.0028986 k( 177) = ( 0.0112714 -0.0169671 -0.0332589), wk = 0.0028986 k( 178) = ( 0.0169070 -0.0254506 -0.0498883), wk = 0.0028986 k( 179) = ( 0.0225427 -0.0339341 -0.0665178), wk = 0.0028986 k( 180) = ( 0.0281784 -0.0424177 -0.0831472), wk = 0.0028986 k( 181) = ( 0.0338141 -0.0509012 -0.0997766), wk = 0.0028986 k( 182) = ( 0.0394498 -0.0593847 -0.1164060), wk = 0.0028986 k( 183) = ( 0.0450854 -0.0678682 -0.1330355), wk = 0.0028986 k( 184) = ( 0.0507211 -0.0763518 -0.1496649), wk = 0.0028986 k( 185) = ( 0.0563568 -0.0848353 -0.1662943), wk = 0.0028986 k( 186) = ( 0.0619925 -0.0933188 -0.1829238), wk = 0.0028986 k( 187) = ( 0.0676282 -0.1018024 -0.1995532), wk = 0.0028986 k( 188) = ( 0.0732639 -0.1102859 -0.2161827), wk = 0.0028986 k( 189) = ( 0.0788995 -0.1187694 -0.2328121), wk = 0.0028986 k( 190) = ( 0.0845352 -0.1272529 -0.2494415), wk = 0.0028986 k( 191) = ( 0.0901709 -0.1357365 -0.2660710), wk = 0.0028986 k( 192) = ( 0.0958066 -0.1442200 -0.2827004), wk = 0.0028986 k( 193) = ( 0.1014423 -0.1527035 -0.2993298), wk = 0.0028986 k( 194) = ( 0.1070779 -0.1611870 -0.3159593), wk = 0.0028986 k( 195) = ( 0.1127136 -0.1696706 -0.3325887), wk = 0.0028986 k( 196) = ( 0.1183493 -0.1781541 -0.3492181), wk = 0.0028986 k( 197) = ( 0.1239850 -0.1866376 -0.3658476), wk = 0.0028986 k( 198) = ( 0.1296207 -0.1951212 -0.3824770), wk = 0.0028986 k( 199) = ( 0.1352563 -0.2036047 -0.3991064), wk = 0.0028986 k( 200) = ( 0.1408920 -0.2120882 -0.4157359), wk = 0.0028986 k( 201) = ( 0.1465277 -0.2205718 -0.4323653), wk = 0.0028986 k( 202) = ( 0.1521634 -0.2290553 -0.4489947), wk = 0.0028986 k( 203) = ( 0.1577991 -0.2375388 -0.4656242), wk = 0.0028986 k( 204) = ( 0.1634348 -0.2460224 -0.4822536), wk = 0.0028986 k( 205) = ( 0.1690704 -0.2545059 -0.4988831), wk = 0.0028986 k( 206) = ( 0.1747061 -0.2629894 -0.5155125), wk = 0.0028986 k( 207) = ( 0.1803418 -0.2714729 -0.5321419), wk = 0.0028986 k( 208) = ( 0.1859775 -0.2799565 -0.5487714), wk = 0.0028986 k( 209) = ( 0.1916132 -0.2884400 -0.5654008), wk = 0.0028986 k( 210) = ( 0.1972488 -0.2969235 -0.5820302), wk = 0.0028986 k( 211) = ( 0.2028845 -0.3054071 -0.5986597), wk = 0.0028986 k( 212) = ( 0.2085202 -0.3138906 -0.6152891), wk = 0.0028986 k( 213) = ( 0.2141559 -0.3223741 -0.6319185), wk = 0.0028986 k( 214) = ( 0.2197916 -0.3308576 -0.6485480), wk = 0.0028986 k( 215) = ( 0.2254272 -0.3393412 -0.6651774), wk = 0.0028986 k( 216) = ( 0.2310629 -0.3478247 -0.6818068), wk = 0.0028986 k( 217) = ( 0.2366986 -0.3563082 -0.6984363), wk = 0.0028986 k( 218) = ( 0.2423343 -0.3647917 -0.7150657), wk = 0.0028986 k( 219) = ( 0.2479700 -0.3732753 -0.7316952), wk = 0.0028986 k( 220) = ( 0.2536057 -0.3817588 -0.7483246), wk = 0.0028986 k( 221) = ( 0.2592413 -0.3902423 -0.7649540), wk = 0.0028986 k( 222) = ( 0.2648770 -0.3987259 -0.7815835), wk = 0.0028986 k( 223) = ( 0.2705127 -0.4072094 -0.7982129), wk = 0.0028986 k( 224) = ( 0.2761484 -0.4156929 -0.8148423), wk = 0.0028986 k( 225) = ( 0.2817841 -0.4241765 -0.8314718), wk = 0.0028986 k( 226) = ( 0.2874197 -0.4326600 -0.8481012), wk = 0.0028986 k( 227) = ( 0.2930554 -0.4411435 -0.8647306), wk = 0.0028986 k( 228) = ( 0.2986911 -0.4496271 -0.8813601), wk = 0.0028986 k( 229) = ( 0.3043268 -0.4581106 -0.8979895), wk = 0.0028986 k( 230) = ( 0.3099625 -0.4665941 -0.9146189), wk = 0.0028986 k( 231) = ( 0.3155982 -0.4750776 -0.9312484), wk = 0.0028986 k( 232) = ( 0.3212338 -0.4835612 -0.9478778), wk = 0.0028986 k( 233) = ( 0.3268695 -0.4920447 -0.9645072), wk = 0.0028986 k( 234) = ( 0.3325052 -0.5005282 -0.9811367), wk = 0.0028986 k( 235) = ( 0.3381409 -0.5090118 -0.9977661), wk = 0.0028986 k( 236) = ( 0.3437766 -0.5174953 -1.0143956), wk = 0.0028986 k( 237) = ( 0.6562234 -0.3665534 -0.9219498), wk = 0.0028986 k( 238) = ( 0.6506440 -0.3480714 -0.9219498), wk = 0.0028986 k( 239) = ( 0.6450646 -0.3295894 -0.9219498), wk = 0.0028986 k( 240) = ( 0.6394852 -0.3111075 -0.9219498), wk = 0.0028986 k( 241) = ( 0.6339058 -0.2926255 -0.9219498), wk = 0.0028986 k( 242) = ( 0.6283264 -0.2741435 -0.9219498), wk = 0.0028986 k( 243) = ( 0.6227470 -0.2556615 -0.9219498), wk = 0.0028986 k( 244) = ( 0.6171676 -0.2371796 -0.9219498), wk = 0.0028986 k( 245) = ( 0.6115882 -0.2186976 -0.9219498), wk = 0.0028986 k( 246) = ( 0.6060088 -0.2002156 -0.9219498), wk = 0.0028986 k( 247) = ( 0.6004294 -0.1817337 -0.9219498), wk = 0.0028986 k( 248) = ( 0.5948499 -0.1632517 -0.9219498), wk = 0.0028986 k( 249) = ( 0.5892705 -0.1447697 -0.9219498), wk = 0.0028986 k( 250) = ( 0.5836911 -0.1262877 -0.9219498), wk = 0.0028986 k( 251) = ( 0.5781117 -0.1078057 -0.9219498), wk = 0.0028986 k( 252) = ( 0.5725323 -0.0893238 -0.9219498), wk = 0.0028986 k( 253) = ( 0.5669529 -0.0708418 -0.9219498), wk = 0.0028986 k( 254) = ( 0.5613735 -0.0523598 -0.9219498), wk = 0.0028986 k( 255) = ( 0.5557941 -0.0338779 -0.9219498), wk = 0.0028986 k( 256) = ( 0.5502147 -0.0153959 -0.9219498), wk = 0.0028986 k( 257) = ( 0.5446353 0.0030861 -0.9219498), wk = 0.0028986 k( 258) = ( 0.5390559 0.0215681 -0.9219498), wk = 0.0028986 k( 259) = ( 0.5334764 0.0400501 -0.9219498), wk = 0.0028986 k( 260) = ( 0.5278970 0.0585320 -0.9219498), wk = 0.0028986 k( 261) = ( 0.5223176 0.0770140 -0.9219498), wk = 0.0028986 k( 262) = ( 0.5167382 0.0954960 -0.9219498), wk = 0.0028986 k( 263) = ( 0.5111588 0.1139779 -0.9219498), wk = 0.0028986 k( 264) = ( 0.5055794 0.1324599 -0.9219498), wk = 0.0028986 k( 265) = ( 0.5000000 0.1509419 -0.9219498), wk = 0.0028986 k( 266) = ( 0.5000000 0.1509419 -0.9219498), wk = 0.0028986 k( 267) = ( 0.5156223 0.1556580 -0.9127052), wk = 0.0028986 k( 268) = ( 0.5312447 0.1603742 -0.9034607), wk = 0.0028986 k( 269) = ( 0.5468670 0.1650903 -0.8942161), wk = 0.0028986 k( 270) = ( 0.5624894 0.1698064 -0.8849715), wk = 0.0028986 k( 271) = ( 0.5781117 0.1745226 -0.8757269), wk = 0.0028986 k( 272) = ( 0.5937341 0.1792387 -0.8664824), wk = 0.0028986 k( 273) = ( 0.6093564 0.1839548 -0.8572378), wk = 0.0028986 k( 274) = ( 0.6249788 0.1886710 -0.8479932), wk = 0.0028986 k( 275) = ( 0.6406011 0.1933871 -0.8387486), wk = 0.0028986 k( 276) = ( 0.6562234 0.1981032 -0.8295040), wk = 0.0028986 k( 277) = ( 0.6562234 0.1981032 -0.8295040), wk = 0.0028986 k( 278) = ( 0.6529688 0.1971207 -0.8102968), wk = 0.0028986 k( 279) = ( 0.6497141 0.1961382 -0.7910895), wk = 0.0028986 k( 280) = ( 0.6464595 0.1951556 -0.7718822), wk = 0.0028986 k( 281) = ( 0.6432048 0.1941731 -0.7526749), wk = 0.0028986 k( 282) = ( 0.6399502 0.1931906 -0.7334676), wk = 0.0028986 k( 283) = ( 0.6366955 0.1922081 -0.7142603), wk = 0.0028986 k( 284) = ( 0.6334409 0.1912255 -0.6950530), wk = 0.0028986 k( 285) = ( 0.6301862 0.1902430 -0.6758457), wk = 0.0028986 k( 286) = ( 0.6269316 0.1892605 -0.6566385), wk = 0.0028986 k( 287) = ( 0.6236769 0.1882779 -0.6374312), wk = 0.0028986 k( 288) = ( 0.6204222 0.1872954 -0.6182239), wk = 0.0028986 k( 289) = ( 0.6171676 0.1863129 -0.5990166), wk = 0.0028986 k( 290) = ( 0.6139129 0.1853304 -0.5798093), wk = 0.0028986 k( 291) = ( 0.6106583 0.1843478 -0.5606020), wk = 0.0028986 k( 292) = ( 0.6074036 0.1833653 -0.5413947), wk = 0.0028986 k( 293) = ( 0.6041490 0.1823828 -0.5221874), wk = 0.0028986 k( 294) = ( 0.6008943 0.1814003 -0.5029802), wk = 0.0028986 k( 295) = ( 0.5976396 0.1804177 -0.4837729), wk = 0.0028986 k( 296) = ( 0.5943850 0.1794352 -0.4645656), wk = 0.0028986 k( 297) = ( 0.5911303 0.1784527 -0.4453583), wk = 0.0028986 k( 298) = ( 0.5878757 0.1774701 -0.4261510), wk = 0.0028986 k( 299) = ( 0.5846210 0.1764876 -0.4069437), wk = 0.0028986 k( 300) = ( 0.5813664 0.1755051 -0.3877364), wk = 0.0028986 k( 301) = ( 0.5781117 0.1745226 -0.3685291), wk = 0.0028986 k( 302) = ( 0.5748571 0.1735400 -0.3493219), wk = 0.0028986 k( 303) = ( 0.5716024 0.1725575 -0.3301146), wk = 0.0028986 k( 304) = ( 0.5683478 0.1715750 -0.3109073), wk = 0.0028986 k( 305) = ( 0.5650931 0.1705925 -0.2917000), wk = 0.0028986 k( 306) = ( 0.5618384 0.1696099 -0.2724927), wk = 0.0028986 k( 307) = ( 0.5585838 0.1686274 -0.2532854), wk = 0.0028986 k( 308) = ( 0.5553291 0.1676449 -0.2340781), wk = 0.0028986 k( 309) = ( 0.5520745 0.1666623 -0.2148708), wk = 0.0028986 k( 310) = ( 0.5488198 0.1656798 -0.1956636), wk = 0.0028986 k( 311) = ( 0.5455652 0.1646973 -0.1764563), wk = 0.0028986 k( 312) = ( 0.5423105 0.1637148 -0.1572490), wk = 0.0028986 k( 313) = ( 0.5390559 0.1627322 -0.1380417), wk = 0.0028986 k( 314) = ( 0.5358012 0.1617497 -0.1188344), wk = 0.0028986 k( 315) = ( 0.5325465 0.1607672 -0.0996271), wk = 0.0028986 k( 316) = ( 0.5292919 0.1597847 -0.0804198), wk = 0.0028986 k( 317) = ( 0.5260372 0.1588021 -0.0612125), wk = 0.0028986 k( 318) = ( 0.5227826 0.1578196 -0.0420053), wk = 0.0028986 k( 319) = ( 0.5195279 0.1568371 -0.0227980), wk = 0.0028986 k( 320) = ( 0.5162733 0.1558545 -0.0035907), wk = 0.0028986 k( 321) = ( 0.5130186 0.1548720 0.0156166), wk = 0.0028986 k( 322) = ( 0.5097640 0.1538895 0.0348239), wk = 0.0028986 k( 323) = ( 0.5065093 0.1529070 0.0540312), wk = 0.0028986 k( 324) = ( 0.5032547 0.1519244 0.0732385), wk = 0.0028986 k( 325) = ( 0.5000000 0.1509419 0.0924458), wk = 0.0028986 k( 326) = ( 0.5000000 -0.7526623 -0.4609749), wk = 0.0028986 k( 327) = ( 0.5164446 -0.7447179 -0.4561093), wk = 0.0028986 k( 328) = ( 0.5328892 -0.7367736 -0.4512438), wk = 0.0028986 k( 329) = ( 0.5493337 -0.7288293 -0.4463782), wk = 0.0028986 k( 330) = ( 0.5657783 -0.7208850 -0.4415126), wk = 0.0028986 k( 331) = ( 0.5822229 -0.7129407 -0.4366471), wk = 0.0028986 k( 332) = ( 0.5986674 -0.7049964 -0.4317815), wk = 0.0028986 k( 333) = ( 0.6151120 -0.6970521 -0.4269159), wk = 0.0028986 k( 334) = ( 0.6315566 -0.6891078 -0.4220504), wk = 0.0028986 k( 335) = ( 0.6480012 -0.6811635 -0.4171848), wk = 0.0028986 k( 336) = ( 0.6644457 -0.6732192 -0.4123192), wk = 0.0028986 k( 337) = ( 0.6808903 -0.6652748 -0.4074537), wk = 0.0028986 k( 338) = ( 0.6973349 -0.6573305 -0.4025881), wk = 0.0028986 k( 339) = ( 0.7137794 -0.6493862 -0.3977225), wk = 0.0028986 k( 340) = ( 0.7302240 -0.6414419 -0.3928570), wk = 0.0028986 k( 341) = ( 0.7466686 -0.6334976 -0.3879914), wk = 0.0028986 k( 342) = ( 0.7631132 -0.6255533 -0.3831258), wk = 0.0028986 k( 343) = ( 0.7795577 -0.6176090 -0.3782603), wk = 0.0028986 k( 344) = ( 0.7960023 -0.6096647 -0.3733947), wk = 0.0028986 k( 345) = ( 0.8124469 -0.6017203 -0.3685291), wk = 0.0028986 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 2) = ( 0.0096154 -0.0000000 0.0000000), wk = 0.0028986 k( 3) = ( 0.0192308 -0.0000000 0.0000000), wk = 0.0028986 k( 4) = ( 0.0288462 0.0000000 0.0000000), wk = 0.0028986 k( 5) = ( 0.0384615 -0.0000000 0.0000000), wk = 0.0028986 k( 6) = ( 0.0480769 -0.0000000 0.0000000), wk = 0.0028986 k( 7) = ( 0.0576923 -0.0000000 0.0000000), wk = 0.0028986 k( 8) = ( 0.0673077 -0.0000000 -0.0000000), wk = 0.0028986 k( 9) = ( 0.0769231 -0.0000000 0.0000000), wk = 0.0028986 k( 10) = ( 0.0865385 0.0000000 -0.0000000), wk = 0.0028986 k( 11) = ( 0.0961538 -0.0000000 -0.0000000), wk = 0.0028986 k( 12) = ( 0.1057692 -0.0000000 0.0000000), wk = 0.0028986 k( 13) = ( 0.1153846 -0.0000000 0.0000000), wk = 0.0028986 k( 14) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0028986 k( 15) = ( 0.1346154 -0.0000000 -0.0000000), wk = 0.0028986 k( 16) = ( 0.1442308 0.0000000 0.0000000), wk = 0.0028986 k( 17) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0028986 k( 18) = ( 0.1634615 0.0000000 0.0000000), wk = 0.0028986 k( 19) = ( 0.1730769 0.0000000 -0.0000000), wk = 0.0028986 k( 20) = ( 0.1826923 -0.0000000 0.0000000), wk = 0.0028986 k( 21) = ( 0.1923077 0.0000000 -0.0000000), wk = 0.0028986 k( 22) = ( 0.2019231 -0.0000000 0.0000000), wk = 0.0028986 k( 23) = ( 0.2115385 -0.0000000 0.0000000), wk = 0.0028986 k( 24) = ( 0.2211539 -0.0000000 0.0000000), wk = 0.0028986 k( 25) = ( 0.2307692 0.0000000 -0.0000000), wk = 0.0028986 k( 26) = ( 0.2403846 -0.0000000 -0.0000000), wk = 0.0028986 k( 27) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0028986 k( 28) = ( 0.2596154 0.0000000 0.0000000), wk = 0.0028986 k( 29) = ( 0.2692308 -0.0000000 0.0000000), wk = 0.0028986 k( 30) = ( 0.2788462 0.0000000 0.0000000), wk = 0.0028986 k( 31) = ( 0.2884615 0.0000000 0.0000000), wk = 0.0028986 k( 32) = ( 0.2980769 -0.0000000 -0.0000000), wk = 0.0028986 k( 33) = ( 0.3076923 -0.0000000 0.0000000), wk = 0.0028986 k( 34) = ( 0.3173077 0.0000000 0.0000000), wk = 0.0028986 k( 35) = ( 0.3269231 0.0000000 0.0000000), wk = 0.0028986 k( 36) = ( 0.3365385 0.0000000 0.0000000), wk = 0.0028986 k( 37) = ( 0.3461538 0.0000000 0.0000000), wk = 0.0028986 k( 38) = ( 0.3557692 0.0000000 -0.0000000), wk = 0.0028986 k( 39) = ( 0.3653846 -0.0000000 0.0000000), wk = 0.0028986 k( 40) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0028986 k( 41) = ( 0.3846154 0.0000000 -0.0000000), wk = 0.0028986 k( 42) = ( 0.3942308 -0.0000000 0.0000000), wk = 0.0028986 k( 43) = ( 0.4038462 -0.0000000 -0.0000000), wk = 0.0028986 k( 44) = ( 0.4134615 -0.0000000 0.0000000), wk = 0.0028986 k( 45) = ( 0.4230769 -0.0000000 0.0000000), wk = 0.0028986 k( 46) = ( 0.4326923 -0.0000000 0.0000000), wk = 0.0028986 k( 47) = ( 0.4423077 0.0000000 0.0000000), wk = 0.0028986 k( 48) = ( 0.4519231 0.0000000 -0.0000000), wk = 0.0028986 k( 49) = ( 0.4615385 0.0000000 -0.0000000), wk = 0.0028986 k( 50) = ( 0.4711538 -0.0000000 -0.0000000), wk = 0.0028986 k( 51) = ( 0.4807692 0.0000000 -0.0000000), wk = 0.0028986 k( 52) = ( 0.4903846 -0.0000000 -0.0000000), wk = 0.0028986 k( 53) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028986 k( 54) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028986 k( 55) = ( 0.5000000 0.0055163 -0.0055163), wk = 0.0028986 k( 56) = ( 0.5000000 0.0110325 -0.0110325), wk = 0.0028986 k( 57) = ( 0.5000000 0.0165488 -0.0165488), wk = 0.0028986 k( 58) = ( 0.5000000 0.0220651 -0.0220651), wk = 0.0028986 k( 59) = ( 0.5000000 0.0275813 -0.0275813), wk = 0.0028986 k( 60) = ( 0.5000000 0.0330976 -0.0330976), wk = 0.0028986 k( 61) = ( 0.5000000 0.0386139 -0.0386139), wk = 0.0028986 k( 62) = ( 0.5000000 0.0441301 -0.0441301), wk = 0.0028986 k( 63) = ( 0.5000000 0.0496464 -0.0496464), wk = 0.0028986 k( 64) = ( 0.5000000 0.0551627 -0.0551627), wk = 0.0028986 k( 65) = ( 0.5000000 0.0606790 -0.0606789), wk = 0.0028986 k( 66) = ( 0.5000000 0.0661952 -0.0661952), wk = 0.0028986 k( 67) = ( 0.5000000 0.0717115 -0.0717115), wk = 0.0028986 k( 68) = ( 0.5000000 0.0772278 -0.0772277), wk = 0.0028986 k( 69) = ( 0.5000000 0.0827440 -0.0827440), wk = 0.0028986 k( 70) = ( 0.5000000 0.0882603 -0.0882603), wk = 0.0028986 k( 71) = ( 0.5000000 0.0937766 -0.0937766), wk = 0.0028986 k( 72) = ( 0.5000000 0.0992928 -0.0992928), wk = 0.0028986 k( 73) = ( 0.5000000 0.1048091 -0.1048091), wk = 0.0028986 k( 74) = ( 0.5000000 0.1103254 -0.1103254), wk = 0.0028986 k( 75) = ( 0.5000000 0.1158416 -0.1158416), wk = 0.0028986 k( 76) = ( 0.5000000 0.1213579 -0.1213579), wk = 0.0028986 k( 77) = ( 0.5000000 0.1268742 -0.1268742), wk = 0.0028986 k( 78) = ( 0.5000000 0.1323904 -0.1323904), wk = 0.0028986 k( 79) = ( 0.5000000 0.1379067 -0.1379067), wk = 0.0028986 k( 80) = ( 0.5000000 0.1434230 -0.1434230), wk = 0.0028986 k( 81) = ( 0.5000000 0.1489392 -0.1489392), wk = 0.0028986 k( 82) = ( 0.5000000 0.1544555 -0.1544555), wk = 0.0028986 k( 83) = ( 0.5000000 0.1599718 -0.1599718), wk = 0.0028986 k( 84) = ( 0.5000000 0.1654880 -0.1654880), wk = 0.0028986 k( 85) = ( 0.5000000 0.1710043 -0.1710043), wk = 0.0028986 k( 86) = ( 0.5000000 0.1765206 -0.1765206), wk = 0.0028986 k( 87) = ( 0.5000000 0.1820369 -0.1820369), wk = 0.0028986 k( 88) = ( 0.5000000 0.1875531 -0.1875531), wk = 0.0028986 k( 89) = ( 0.8124469 0.5000000 0.1875531), wk = 0.0028986 k( 90) = ( 0.8068675 0.5000000 0.1931325), wk = 0.0028986 k( 91) = ( 0.8012881 0.5000000 0.1987119), wk = 0.0028986 k( 92) = ( 0.7957087 0.5000000 0.2042913), wk = 0.0028986 k( 93) = ( 0.7901293 0.5000000 0.2098707), wk = 0.0028986 k( 94) = ( 0.7845498 0.5000000 0.2154502), wk = 0.0028986 k( 95) = ( 0.7789704 0.5000000 0.2210296), wk = 0.0028986 k( 96) = ( 0.7733910 0.5000000 0.2266090), wk = 0.0028986 k( 97) = ( 0.7678116 0.5000000 0.2321884), wk = 0.0028986 k( 98) = ( 0.7622322 0.5000000 0.2377678), wk = 0.0028986 k( 99) = ( 0.7566528 0.5000000 0.2433472), wk = 0.0028986 k( 100) = ( 0.7510734 0.5000000 0.2489266), wk = 0.0028986 k( 101) = ( 0.7454940 0.5000000 0.2545060), wk = 0.0028986 k( 102) = ( 0.7399146 0.5000000 0.2600854), wk = 0.0028986 k( 103) = ( 0.7343352 0.5000000 0.2656648), wk = 0.0028986 k( 104) = ( 0.7287558 0.5000000 0.2712443), wk = 0.0028986 k( 105) = ( 0.7231764 0.5000000 0.2768237), wk = 0.0028986 k( 106) = ( 0.7175969 0.5000000 0.2824031), wk = 0.0028986 k( 107) = ( 0.7120175 0.5000000 0.2879825), wk = 0.0028986 k( 108) = ( 0.7064381 0.5000000 0.2935619), wk = 0.0028986 k( 109) = ( 0.7008587 0.5000000 0.2991413), wk = 0.0028986 k( 110) = ( 0.6952793 0.5000000 0.3047207), wk = 0.0028986 k( 111) = ( 0.6896999 0.5000000 0.3103001), wk = 0.0028986 k( 112) = ( 0.6841205 0.5000000 0.3158795), wk = 0.0028986 k( 113) = ( 0.6785411 0.5000000 0.3214589), wk = 0.0028986 k( 114) = ( 0.6729617 0.5000000 0.3270383), wk = 0.0028986 k( 115) = ( 0.6673823 0.5000000 0.3326177), wk = 0.0028986 k( 116) = ( 0.6618029 0.5000000 0.3381971), wk = 0.0028986 k( 117) = ( 0.6562234 0.5000000 0.3437766), wk = 0.0028986 k( 118) = ( 0.6506440 0.5000000 0.3493560), wk = 0.0028986 k( 119) = ( 0.6450646 0.5000000 0.3549354), wk = 0.0028986 k( 120) = ( 0.6394852 0.5000000 0.3605148), wk = 0.0028986 k( 121) = ( 0.6339058 0.5000000 0.3660942), wk = 0.0028986 k( 122) = ( 0.6283264 0.5000000 0.3716736), wk = 0.0028986 k( 123) = ( 0.6227470 0.5000000 0.3772530), wk = 0.0028986 k( 124) = ( 0.6171676 0.5000000 0.3828324), wk = 0.0028986 k( 125) = ( 0.6115882 0.5000000 0.3884118), wk = 0.0028986 k( 126) = ( 0.6060088 0.5000000 0.3939912), wk = 0.0028986 k( 127) = ( 0.6004294 0.5000000 0.3995706), wk = 0.0028986 k( 128) = ( 0.5948499 0.5000000 0.4051500), wk = 0.0028986 k( 129) = ( 0.5892705 0.5000000 0.4107295), wk = 0.0028986 k( 130) = ( 0.5836911 0.5000000 0.4163089), wk = 0.0028986 k( 131) = ( 0.5781117 0.5000000 0.4218883), wk = 0.0028986 k( 132) = ( 0.5725323 0.5000000 0.4274677), wk = 0.0028986 k( 133) = ( 0.5669529 0.5000000 0.4330471), wk = 0.0028986 k( 134) = ( 0.5613735 0.5000000 0.4386265), wk = 0.0028986 k( 135) = ( 0.5557941 0.5000000 0.4442059), wk = 0.0028986 k( 136) = ( 0.5502147 0.5000000 0.4497853), wk = 0.0028986 k( 137) = ( 0.5446353 0.5000000 0.4553647), wk = 0.0028986 k( 138) = ( 0.5390559 0.5000000 0.4609441), wk = 0.0028986 k( 139) = ( 0.5334764 0.5000000 0.4665236), wk = 0.0028986 k( 140) = ( 0.5278970 0.5000000 0.4721030), wk = 0.0028986 k( 141) = ( 0.5223176 0.5000000 0.4776824), wk = 0.0028986 k( 142) = ( 0.5167382 0.5000000 0.4832618), wk = 0.0028986 k( 143) = ( 0.5111588 0.5000000 0.4888412), wk = 0.0028986 k( 144) = ( 0.5055794 0.5000000 0.4944206), wk = 0.0028986 k( 145) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028986 k( 146) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028986 k( 147) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0028986 k( 148) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0028986 k( 149) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0028986 k( 150) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0028986 k( 151) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0028986 k( 152) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0028986 k( 153) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0028986 k( 154) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0028986 k( 155) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0028986 k( 156) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0028986 k( 157) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0028986 k( 158) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0028986 k( 159) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0028986 k( 160) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028986 k( 161) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0028986 k( 162) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0028986 k( 163) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0028986 k( 164) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0028986 k( 165) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0028986 k( 166) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0028986 k( 167) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0028986 k( 168) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0028986 k( 169) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0028986 k( 170) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0028986 k( 171) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0028986 k( 172) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0028986 k( 173) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0028986 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028986 k( 176) = ( 0.0056357 0.0000000 -0.0056357), wk = 0.0028986 k( 177) = ( 0.0112714 0.0000000 -0.0112714), wk = 0.0028986 k( 178) = ( 0.0169070 0.0000000 -0.0169070), wk = 0.0028986 k( 179) = ( 0.0225427 -0.0000000 -0.0225427), wk = 0.0028986 k( 180) = ( 0.0281784 -0.0000000 -0.0281784), wk = 0.0028986 k( 181) = ( 0.0338141 -0.0000000 -0.0338141), wk = 0.0028986 k( 182) = ( 0.0394498 -0.0000000 -0.0394498), wk = 0.0028986 k( 183) = ( 0.0450854 0.0000000 -0.0450855), wk = 0.0028986 k( 184) = ( 0.0507211 -0.0000000 -0.0507211), wk = 0.0028986 k( 185) = ( 0.0563568 -0.0000000 -0.0563568), wk = 0.0028986 k( 186) = ( 0.0619925 -0.0000000 -0.0619925), wk = 0.0028986 k( 187) = ( 0.0676282 -0.0000000 -0.0676282), wk = 0.0028986 k( 188) = ( 0.0732639 0.0000000 -0.0732639), wk = 0.0028986 k( 189) = ( 0.0788995 -0.0000000 -0.0788995), wk = 0.0028986 k( 190) = ( 0.0845352 -0.0000000 -0.0845352), wk = 0.0028986 k( 191) = ( 0.0901709 0.0000000 -0.0901709), wk = 0.0028986 k( 192) = ( 0.0958066 0.0000000 -0.0958066), wk = 0.0028986 k( 193) = ( 0.1014423 -0.0000000 -0.1014423), wk = 0.0028986 k( 194) = ( 0.1070779 -0.0000000 -0.1070779), wk = 0.0028986 k( 195) = ( 0.1127136 -0.0000000 -0.1127136), wk = 0.0028986 k( 196) = ( 0.1183493 -0.0000000 -0.1183493), wk = 0.0028986 k( 197) = ( 0.1239850 0.0000000 -0.1239850), wk = 0.0028986 k( 198) = ( 0.1296207 0.0000000 -0.1296207), wk = 0.0028986 k( 199) = ( 0.1352563 0.0000000 -0.1352564), wk = 0.0028986 k( 200) = ( 0.1408920 -0.0000000 -0.1408920), wk = 0.0028986 k( 201) = ( 0.1465277 -0.0000000 -0.1465277), wk = 0.0028986 k( 202) = ( 0.1521634 -0.0000000 -0.1521634), wk = 0.0028986 k( 203) = ( 0.1577991 -0.0000000 -0.1577991), wk = 0.0028986 k( 204) = ( 0.1634348 -0.0000000 -0.1634348), wk = 0.0028986 k( 205) = ( 0.1690704 -0.0000000 -0.1690704), wk = 0.0028986 k( 206) = ( 0.1747061 0.0000000 -0.1747061), wk = 0.0028986 k( 207) = ( 0.1803418 0.0000000 -0.1803418), wk = 0.0028986 k( 208) = ( 0.1859775 -0.0000000 -0.1859775), wk = 0.0028986 k( 209) = ( 0.1916132 0.0000000 -0.1916132), wk = 0.0028986 k( 210) = ( 0.1972488 -0.0000000 -0.1972488), wk = 0.0028986 k( 211) = ( 0.2028845 -0.0000000 -0.2028845), wk = 0.0028986 k( 212) = ( 0.2085202 0.0000000 -0.2085202), wk = 0.0028986 k( 213) = ( 0.2141559 0.0000000 -0.2141559), wk = 0.0028986 k( 214) = ( 0.2197916 -0.0000000 -0.2197916), wk = 0.0028986 k( 215) = ( 0.2254272 -0.0000000 -0.2254273), wk = 0.0028986 k( 216) = ( 0.2310629 -0.0000000 -0.2310629), wk = 0.0028986 k( 217) = ( 0.2366986 -0.0000000 -0.2366986), wk = 0.0028986 k( 218) = ( 0.2423343 -0.0000000 -0.2423343), wk = 0.0028986 k( 219) = ( 0.2479700 0.0000000 -0.2479700), wk = 0.0028986 k( 220) = ( 0.2536057 -0.0000000 -0.2536057), wk = 0.0028986 k( 221) = ( 0.2592413 0.0000000 -0.2592413), wk = 0.0028986 k( 222) = ( 0.2648770 0.0000000 -0.2648770), wk = 0.0028986 k( 223) = ( 0.2705127 0.0000000 -0.2705127), wk = 0.0028986 k( 224) = ( 0.2761484 0.0000000 -0.2761484), wk = 0.0028986 k( 225) = ( 0.2817841 -0.0000000 -0.2817841), wk = 0.0028986 k( 226) = ( 0.2874197 -0.0000000 -0.2874197), wk = 0.0028986 k( 227) = ( 0.2930554 0.0000000 -0.2930554), wk = 0.0028986 k( 228) = ( 0.2986911 -0.0000000 -0.2986911), wk = 0.0028986 k( 229) = ( 0.3043268 -0.0000000 -0.3043268), wk = 0.0028986 k( 230) = ( 0.3099625 -0.0000000 -0.3099625), wk = 0.0028986 k( 231) = ( 0.3155982 -0.0000000 -0.3155982), wk = 0.0028986 k( 232) = ( 0.3212338 -0.0000000 -0.3212338), wk = 0.0028986 k( 233) = ( 0.3268695 0.0000000 -0.3268695), wk = 0.0028986 k( 234) = ( 0.3325052 -0.0000000 -0.3325052), wk = 0.0028986 k( 235) = ( 0.3381409 -0.0000000 -0.3381409), wk = 0.0028986 k( 236) = ( 0.3437766 -0.0000000 -0.3437766), wk = 0.0028986 k( 237) = ( 0.6562234 0.3437766 -0.0000000), wk = 0.0028986 k( 238) = ( 0.6506440 0.3493560 -0.0000000), wk = 0.0028986 k( 239) = ( 0.6450646 0.3549354 0.0000000), wk = 0.0028986 k( 240) = ( 0.6394852 0.3605148 0.0000000), wk = 0.0028986 k( 241) = ( 0.6339058 0.3660942 0.0000000), wk = 0.0028986 k( 242) = ( 0.6283264 0.3716736 -0.0000000), wk = 0.0028986 k( 243) = ( 0.6227470 0.3772530 0.0000000), wk = 0.0028986 k( 244) = ( 0.6171676 0.3828324 -0.0000000), wk = 0.0028986 k( 245) = ( 0.6115882 0.3884118 -0.0000000), wk = 0.0028986 k( 246) = ( 0.6060088 0.3939912 -0.0000000), wk = 0.0028986 k( 247) = ( 0.6004294 0.3995706 0.0000000), wk = 0.0028986 k( 248) = ( 0.5948499 0.4051500 -0.0000000), wk = 0.0028986 k( 249) = ( 0.5892705 0.4107295 0.0000000), wk = 0.0028986 k( 250) = ( 0.5836911 0.4163089 0.0000000), wk = 0.0028986 k( 251) = ( 0.5781117 0.4218883 -0.0000000), wk = 0.0028986 k( 252) = ( 0.5725323 0.4274677 0.0000000), wk = 0.0028986 k( 253) = ( 0.5669529 0.4330471 0.0000000), wk = 0.0028986 k( 254) = ( 0.5613735 0.4386265 0.0000000), wk = 0.0028986 k( 255) = ( 0.5557941 0.4442059 -0.0000000), wk = 0.0028986 k( 256) = ( 0.5502147 0.4497853 -0.0000000), wk = 0.0028986 k( 257) = ( 0.5446353 0.4553647 -0.0000000), wk = 0.0028986 k( 258) = ( 0.5390559 0.4609441 0.0000000), wk = 0.0028986 k( 259) = ( 0.5334764 0.4665236 -0.0000000), wk = 0.0028986 k( 260) = ( 0.5278970 0.4721030 -0.0000000), wk = 0.0028986 k( 261) = ( 0.5223176 0.4776824 0.0000000), wk = 0.0028986 k( 262) = ( 0.5167382 0.4832618 0.0000000), wk = 0.0028986 k( 263) = ( 0.5111588 0.4888412 0.0000000), wk = 0.0028986 k( 264) = ( 0.5055794 0.4944206 -0.0000000), wk = 0.0028986 k( 265) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028986 k( 266) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028986 k( 267) = ( 0.5156223 0.5156223 0.0187553), wk = 0.0028986 k( 268) = ( 0.5312447 0.5312447 0.0375106), wk = 0.0028986 k( 269) = ( 0.5468670 0.5468670 0.0562659), wk = 0.0028986 k( 270) = ( 0.5624894 0.5624894 0.0750212), wk = 0.0028986 k( 271) = ( 0.5781117 0.5781117 0.0937766), wk = 0.0028986 k( 272) = ( 0.5937341 0.5937341 0.1125319), wk = 0.0028986 k( 273) = ( 0.6093564 0.6093564 0.1312872), wk = 0.0028986 k( 274) = ( 0.6249788 0.6249788 0.1500425), wk = 0.0028986 k( 275) = ( 0.6406011 0.6406011 0.1687978), wk = 0.0028986 k( 276) = ( 0.6562234 0.6562234 0.1875531), wk = 0.0028986 k( 277) = ( 0.6562234 0.6562234 0.1875531), wk = 0.0028986 k( 278) = ( 0.6529688 0.6529688 0.1940624), wk = 0.0028986 k( 279) = ( 0.6497141 0.6497141 0.2005717), wk = 0.0028986 k( 280) = ( 0.6464595 0.6464595 0.2070811), wk = 0.0028986 k( 281) = ( 0.6432048 0.6432048 0.2135904), wk = 0.0028986 k( 282) = ( 0.6399502 0.6399502 0.2200997), wk = 0.0028986 k( 283) = ( 0.6366955 0.6366955 0.2266090), wk = 0.0028986 k( 284) = ( 0.6334409 0.6334409 0.2331183), wk = 0.0028986 k( 285) = ( 0.6301862 0.6301862 0.2396276), wk = 0.0028986 k( 286) = ( 0.6269316 0.6269316 0.2461369), wk = 0.0028986 k( 287) = ( 0.6236769 0.6236769 0.2526462), wk = 0.0028986 k( 288) = ( 0.6204222 0.6204222 0.2591555), wk = 0.0028986 k( 289) = ( 0.6171676 0.6171676 0.2656648), wk = 0.0028986 k( 290) = ( 0.6139129 0.6139129 0.2721741), wk = 0.0028986 k( 291) = ( 0.6106583 0.6106583 0.2786835), wk = 0.0028986 k( 292) = ( 0.6074036 0.6074036 0.2851928), wk = 0.0028986 k( 293) = ( 0.6041490 0.6041490 0.2917021), wk = 0.0028986 k( 294) = ( 0.6008943 0.6008943 0.2982114), wk = 0.0028986 k( 295) = ( 0.5976396 0.5976397 0.3047207), wk = 0.0028986 k( 296) = ( 0.5943850 0.5943850 0.3112300), wk = 0.0028986 k( 297) = ( 0.5911303 0.5911303 0.3177393), wk = 0.0028986 k( 298) = ( 0.5878757 0.5878757 0.3242486), wk = 0.0028986 k( 299) = ( 0.5846210 0.5846210 0.3307579), wk = 0.0028986 k( 300) = ( 0.5813664 0.5813664 0.3372672), wk = 0.0028986 k( 301) = ( 0.5781117 0.5781117 0.3437766), wk = 0.0028986 k( 302) = ( 0.5748571 0.5748571 0.3502859), wk = 0.0028986 k( 303) = ( 0.5716024 0.5716024 0.3567952), wk = 0.0028986 k( 304) = ( 0.5683478 0.5683478 0.3633045), wk = 0.0028986 k( 305) = ( 0.5650931 0.5650931 0.3698138), wk = 0.0028986 k( 306) = ( 0.5618384 0.5618385 0.3763231), wk = 0.0028986 k( 307) = ( 0.5585838 0.5585838 0.3828324), wk = 0.0028986 k( 308) = ( 0.5553291 0.5553291 0.3893417), wk = 0.0028986 k( 309) = ( 0.5520745 0.5520745 0.3958510), wk = 0.0028986 k( 310) = ( 0.5488198 0.5488198 0.4023604), wk = 0.0028986 k( 311) = ( 0.5455652 0.5455652 0.4088697), wk = 0.0028986 k( 312) = ( 0.5423105 0.5423105 0.4153790), wk = 0.0028986 k( 313) = ( 0.5390559 0.5390559 0.4218883), wk = 0.0028986 k( 314) = ( 0.5358012 0.5358012 0.4283976), wk = 0.0028986 k( 315) = ( 0.5325465 0.5325465 0.4349069), wk = 0.0028986 k( 316) = ( 0.5292919 0.5292919 0.4414162), wk = 0.0028986 k( 317) = ( 0.5260372 0.5260372 0.4479255), wk = 0.0028986 k( 318) = ( 0.5227826 0.5227826 0.4544348), wk = 0.0028986 k( 319) = ( 0.5195279 0.5195279 0.4609441), wk = 0.0028986 k( 320) = ( 0.5162733 0.5162733 0.4674534), wk = 0.0028986 k( 321) = ( 0.5130186 0.5130186 0.4739628), wk = 0.0028986 k( 322) = ( 0.5097640 0.5097640 0.4804721), wk = 0.0028986 k( 323) = ( 0.5065093 0.5065093 0.4869814), wk = 0.0028986 k( 324) = ( 0.5032547 0.5032547 0.4934907), wk = 0.0028986 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028986 k( 326) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028986 k( 327) = ( 0.5164446 0.0180935 0.0180935), wk = 0.0028986 k( 328) = ( 0.5328892 0.0361870 0.0361870), wk = 0.0028986 k( 329) = ( 0.5493337 0.0542805 0.0542805), wk = 0.0028986 k( 330) = ( 0.5657783 0.0723740 0.0723740), wk = 0.0028986 k( 331) = ( 0.5822229 0.0904675 0.0904675), wk = 0.0028986 k( 332) = ( 0.5986674 0.1085610 0.1085610), wk = 0.0028986 k( 333) = ( 0.6151120 0.1266545 0.1266545), wk = 0.0028986 k( 334) = ( 0.6315566 0.1447480 0.1447480), wk = 0.0028986 k( 335) = ( 0.6480012 0.1628415 0.1628415), wk = 0.0028986 k( 336) = ( 0.6644457 0.1809350 0.1809350), wk = 0.0028986 k( 337) = ( 0.6808903 0.1990285 0.1990285), wk = 0.0028986 k( 338) = ( 0.6973349 0.2171220 0.2171220), wk = 0.0028986 k( 339) = ( 0.7137794 0.2352155 0.2352155), wk = 0.0028986 k( 340) = ( 0.7302240 0.2533090 0.2533090), wk = 0.0028986 k( 341) = ( 0.7466686 0.2714026 0.2714026), wk = 0.0028986 k( 342) = ( 0.7631132 0.2894961 0.2894961), wk = 0.0028986 k( 343) = ( 0.7795577 0.3075895 0.3075896), wk = 0.0028986 k( 344) = ( 0.7960023 0.3256831 0.3256831), wk = 0.0028986 k( 345) = ( 0.8124469 0.3437766 0.3437766), wk = 0.0028986 Dense grid: 25925 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17801 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 130, 32) NL pseudopotentials 0.10 Mb ( 65, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 720) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 130, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./NiCl2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.1 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.6 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.2 secs Computing kpt #: 12 total cpu time spent up to now is 6.4 secs Computing kpt #: 13 total cpu time spent up to now is 6.7 secs Computing kpt #: 14 total cpu time spent up to now is 7.0 secs Computing kpt #: 15 total cpu time spent up to now is 7.2 secs Computing kpt #: 16 total cpu time spent up to now is 7.5 secs Computing kpt #: 17 total cpu time spent up to now is 7.7 secs Computing kpt #: 18 total cpu time spent up to now is 8.0 secs Computing kpt #: 19 total cpu time spent up to now is 8.2 secs Computing kpt #: 20 total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 8.7 secs Computing kpt #: 22 total cpu time spent up to now is 9.0 secs Computing kpt #: 23 total cpu time spent up to now is 9.2 secs Computing kpt #: 24 total cpu time spent up to now is 9.5 secs Computing kpt #: 25 total cpu time spent up to now is 9.7 secs Computing kpt #: 26 total cpu time spent up to now is 10.0 secs Computing kpt #: 27 total cpu time spent up to now is 10.3 secs Computing kpt #: 28 total cpu time spent up to now is 10.5 secs Computing kpt #: 29 total cpu time spent up to now is 10.8 secs Computing kpt #: 30 total cpu time spent up to now is 11.0 secs Computing kpt #: 31 total cpu time spent up to now is 11.3 secs Computing kpt #: 32 total cpu time spent up to now is 11.6 secs Computing kpt #: 33 total cpu time spent up to now is 11.8 secs Computing kpt #: 34 total cpu time spent up to now is 12.1 secs Computing kpt #: 35 total cpu time spent up to now is 12.4 secs Computing kpt #: 36 total cpu time spent up to now is 12.7 secs Computing kpt #: 37 total cpu time spent up to now is 12.9 secs Computing kpt #: 38 total cpu time spent up to now is 13.2 secs Computing kpt #: 39 total cpu time spent up to now is 13.6 secs Computing kpt #: 40 total cpu time spent up to now is 13.9 secs Computing kpt #: 41 total cpu time spent up to now is 14.2 secs Computing kpt #: 42 total cpu time spent up to now is 14.5 secs Computing kpt #: 43 total cpu time spent up to now is 14.8 secs Computing kpt #: 44 total cpu time spent up to now is 15.1 secs Computing kpt #: 45 total cpu time spent up to now is 15.4 secs Computing kpt #: 46 total cpu time spent up to now is 15.6 secs Computing kpt #: 47 total cpu time spent up to now is 15.9 secs Computing kpt #: 48 total cpu time spent up to now is 16.2 secs Computing kpt #: 49 total cpu time spent up to now is 16.5 secs Computing kpt #: 50 total cpu time spent up to now is 16.8 secs Computing kpt #: 51 total cpu time spent up to now is 17.0 secs Computing kpt #: 52 total cpu time spent up to now is 17.3 secs Computing kpt #: 53 total cpu time spent up to now is 17.6 secs Computing kpt #: 54 total cpu time spent up to now is 17.9 secs Computing kpt #: 55 total cpu time spent up to now is 18.1 secs Computing kpt #: 56 total cpu time spent up to now is 18.4 secs Computing kpt #: 57 total cpu time spent up to now is 18.7 secs Computing kpt #: 58 total cpu time spent up to now is 19.0 secs Computing kpt #: 59 total cpu time spent up to now is 19.2 secs Computing kpt #: 60 total cpu time spent up to now is 19.5 secs Computing kpt #: 61 total cpu time spent up to now is 19.8 secs Computing kpt #: 62 total cpu time spent up to now is 20.1 secs Computing kpt #: 63 total cpu time spent up to now is 20.4 secs Computing kpt #: 64 total cpu time spent up to now is 20.6 secs Computing kpt #: 65 total cpu time spent up to now is 20.9 secs Computing kpt #: 66 total cpu time spent up to now is 21.2 secs Computing kpt #: 67 total cpu time spent up to now is 21.5 secs Computing kpt #: 68 total cpu time spent up to now is 21.8 secs Computing kpt #: 69 total cpu time spent up to now is 22.1 secs Computing kpt #: 70 total cpu time spent up to now is 22.5 secs Computing kpt #: 71 total cpu time spent up to now is 22.8 secs Computing kpt #: 72 total cpu time spent up to now is 23.1 secs Computing kpt #: 73 total cpu time spent up to now is 23.5 secs Computing kpt #: 74 total cpu time spent up to now is 23.8 secs Computing kpt #: 75 total cpu time spent up to now is 24.1 secs Computing kpt #: 76 total cpu time spent up to now is 24.4 secs Computing kpt #: 77 total cpu time spent up to now is 24.6 secs Computing kpt #: 78 total cpu time spent up to now is 24.9 secs Computing kpt #: 79 total cpu time spent up to now is 25.2 secs Computing kpt #: 80 total cpu time spent up to now is 25.5 secs Computing kpt #: 81 total cpu time spent up to now is 25.7 secs Computing kpt #: 82 total cpu time spent up to now is 26.0 secs Computing kpt #: 83 total cpu time spent up to now is 26.2 secs Computing kpt #: 84 total cpu time spent up to now is 26.5 secs Computing kpt #: 85 total cpu time spent up to now is 26.8 secs Computing kpt #: 86 total cpu time spent up to now is 27.0 secs Computing kpt #: 87 total cpu time spent up to now is 27.3 secs Computing kpt #: 88 total cpu time spent up to now is 27.6 secs Computing kpt #: 89 total cpu time spent up to now is 27.8 secs Computing kpt #: 90 total cpu time spent up to now is 28.1 secs Computing kpt #: 91 total cpu time spent up to now is 28.3 secs Computing kpt #: 92 total cpu time spent up to now is 28.6 secs Computing kpt #: 93 total cpu time spent up to now is 28.9 secs Computing kpt #: 94 total cpu time spent up to now is 29.1 secs Computing kpt #: 95 total cpu time spent up to now is 29.4 secs Computing kpt #: 96 total cpu time spent up to now is 29.7 secs Computing kpt #: 97 total cpu time spent up to now is 29.9 secs Computing kpt #: 98 total cpu time spent up to now is 30.2 secs Computing kpt #: 99 total cpu time spent up to now is 30.5 secs Computing kpt #: 100 total cpu time spent up to now is 30.7 secs Computing kpt #: 101 total cpu time spent up to now is 31.0 secs Computing kpt #: 102 total cpu time spent up to now is 31.3 secs Computing kpt #: 103 total cpu time spent up to now is 31.5 secs Computing kpt #: 104 total cpu time spent up to now is 31.8 secs Computing kpt #: 105 total cpu time spent up to now is 32.1 secs Computing kpt #: 106 total cpu time spent up to now is 32.3 secs Computing kpt #: 107 total cpu time spent up to now is 32.6 secs Computing kpt #: 108 total cpu time spent up to now is 32.9 secs Computing kpt #: 109 total cpu time spent up to now is 33.2 secs Computing kpt #: 110 total cpu time spent up to now is 33.4 secs Computing kpt #: 111 total cpu time spent up to now is 33.7 secs Computing kpt #: 112 total cpu time spent up to now is 34.0 secs Computing kpt #: 113 total cpu time spent up to now is 34.3 secs Computing kpt #: 114 total cpu time spent up to now is 34.5 secs Computing kpt #: 115 total cpu time spent up to now is 34.8 secs Computing kpt #: 116 total cpu time spent up to now is 35.1 secs Computing kpt #: 117 total cpu time spent up to now is 35.4 secs Computing kpt #: 118 total cpu time spent up to now is 35.7 secs Computing kpt #: 119 total cpu time spent up to now is 36.0 secs Computing kpt #: 120 total cpu time spent up to now is 36.2 secs Computing kpt #: 121 total cpu time spent up to now is 36.5 secs Computing kpt #: 122 total cpu time spent up to now is 36.8 secs Computing kpt #: 123 total cpu time spent up to now is 37.1 secs Computing kpt #: 124 total cpu time spent up to now is 37.3 secs Computing kpt #: 125 total cpu time spent up to now is 37.6 secs Computing kpt #: 126 total cpu time spent up to now is 37.9 secs Computing kpt #: 127 total cpu time spent up to now is 38.2 secs Computing kpt #: 128 total cpu time spent up to now is 38.5 secs Computing kpt #: 129 total cpu time spent up to now is 38.7 secs Computing kpt #: 130 total cpu time spent up to now is 39.0 secs Computing kpt #: 131 total cpu time spent up to now is 39.3 secs Computing kpt #: 132 total cpu time spent up to now is 39.6 secs Computing kpt #: 133 total cpu time spent up to now is 39.9 secs Computing kpt #: 134 total cpu time spent up to now is 40.2 secs Computing kpt #: 135 total cpu time spent up to now is 40.5 secs Computing kpt #: 136 total cpu time spent up to now is 40.9 secs Computing kpt #: 137 total cpu time spent up to now is 41.2 secs Computing kpt #: 138 total cpu time spent up to now is 41.5 secs Computing kpt #: 139 total cpu time spent up to now is 41.9 secs Computing kpt #: 140 total cpu time spent up to now is 42.2 secs Computing kpt #: 141 total cpu time spent up to now is 42.6 secs Computing kpt #: 142 total cpu time spent up to now is 42.9 secs Computing kpt #: 143 total cpu time spent up to now is 43.2 secs Computing kpt #: 144 total cpu time spent up to now is 43.6 secs Computing kpt #: 145 total cpu time spent up to now is 43.9 secs Computing kpt #: 146 total cpu time spent up to now is 44.3 secs Computing kpt #: 147 total cpu time spent up to now is 44.6 secs Computing kpt #: 148 total cpu time spent up to now is 45.0 secs Computing kpt #: 149 total cpu time spent up to now is 45.3 secs Computing kpt #: 150 total cpu time spent up to now is 45.6 secs Computing kpt #: 151 total cpu time spent up to now is 46.0 secs Computing kpt #: 152 total cpu time spent up to now is 46.3 secs Computing kpt #: 153 total cpu time spent up to now is 46.6 secs Computing kpt #: 154 total cpu time spent up to now is 47.0 secs Computing kpt #: 155 total cpu time spent up to now is 47.3 secs Computing kpt #: 156 total cpu time spent up to now is 47.6 secs Computing kpt #: 157 total cpu time spent up to now is 48.0 secs Computing kpt #: 158 total cpu time spent up to now is 48.3 secs Computing kpt #: 159 total cpu time spent up to now is 48.6 secs Computing kpt #: 160 total cpu time spent up to now is 49.0 secs Computing kpt #: 161 total cpu time spent up to now is 49.3 secs Computing kpt #: 162 total cpu time spent up to now is 49.6 secs Computing kpt #: 163 total cpu time spent up to now is 49.9 secs Computing kpt #: 164 total cpu time spent up to now is 50.2 secs Computing kpt #: 165 total cpu time spent up to now is 50.6 secs Computing kpt #: 166 total cpu time spent up to now is 50.9 secs Computing kpt #: 167 total cpu time spent up to now is 51.2 secs Computing kpt #: 168 total cpu time spent up to now is 51.5 secs Computing kpt #: 169 total cpu time spent up to now is 51.8 secs Computing kpt #: 170 total cpu time spent up to now is 52.1 secs Computing kpt #: 171 total cpu time spent up to now is 52.5 secs Computing kpt #: 172 total cpu time spent up to now is 52.8 secs Computing kpt #: 173 total cpu time spent up to now is 53.1 secs Computing kpt #: 174 total cpu time spent up to now is 53.4 secs Computing kpt #: 175 total cpu time spent up to now is 53.7 secs Computing kpt #: 176 total cpu time spent up to now is 54.1 secs Computing kpt #: 177 total cpu time spent up to now is 54.4 secs Computing kpt #: 178 total cpu time spent up to now is 54.7 secs Computing kpt #: 179 total cpu time spent up to now is 55.1 secs Computing kpt #: 180 total cpu time spent up to now is 55.3 secs Computing kpt #: 181 total cpu time spent up to now is 55.6 secs Computing kpt #: 182 total cpu time spent up to now is 55.9 secs Computing kpt #: 183 total cpu time spent up to now is 56.2 secs Computing kpt #: 184 total cpu time spent up to now is 56.4 secs Computing kpt #: 185 total cpu time spent up to now is 56.7 secs Computing kpt #: 186 total cpu time spent up to now is 57.0 secs Computing kpt #: 187 total cpu time spent up to now is 57.2 secs Computing kpt #: 188 total cpu time spent up to now is 57.5 secs Computing kpt #: 189 total cpu time spent up to now is 57.7 secs Computing kpt #: 190 total cpu time spent up to now is 58.0 secs Computing kpt #: 191 total cpu time spent up to now is 58.2 secs Computing kpt #: 192 total cpu time spent up to now is 58.5 secs Computing kpt #: 193 total cpu time spent up to now is 58.7 secs Computing kpt #: 194 total cpu time spent up to now is 59.0 secs Computing kpt #: 195 total cpu time spent up to now is 59.3 secs Computing kpt #: 196 total cpu time spent up to now is 59.5 secs Computing kpt #: 197 total cpu time spent up to now is 59.8 secs Computing kpt #: 198 total cpu time spent up to now is 60.0 secs Computing kpt #: 199 total cpu time spent up to now is 60.3 secs Computing kpt #: 200 total cpu time spent up to now is 60.6 secs Computing kpt #: 201 total cpu time spent up to now is 60.8 secs Computing kpt #: 202 total cpu time spent up to now is 61.1 secs Computing kpt #: 203 total cpu time spent up to now is 61.4 secs Computing kpt #: 204 total cpu time spent up to now is 61.6 secs Computing kpt #: 205 total cpu time spent up to now is 61.9 secs Computing kpt #: 206 total cpu time spent up to now is 62.2 secs Computing kpt #: 207 total cpu time spent up to now is 62.5 secs Computing kpt #: 208 total cpu time spent up to now is 62.8 secs Computing kpt #: 209 total cpu time spent up to now is 63.0 secs Computing kpt #: 210 total cpu time spent up to now is 63.3 secs Computing kpt #: 211 total cpu time spent up to now is 63.7 secs Computing kpt #: 212 total cpu time spent up to now is 64.0 secs Computing kpt #: 213 total cpu time spent up to now is 64.3 secs Computing kpt #: 214 total cpu time spent up to now is 64.7 secs Computing kpt #: 215 total cpu time spent up to now is 65.0 secs Computing kpt #: 216 total cpu time spent up to now is 65.4 secs Computing kpt #: 217 total cpu time spent up to now is 65.7 secs Computing kpt #: 218 total cpu time spent up to now is 66.0 secs Computing kpt #: 219 total cpu time spent up to now is 66.4 secs Computing kpt #: 220 total cpu time spent up to now is 66.7 secs Computing kpt #: 221 total cpu time spent up to now is 67.0 secs Computing kpt #: 222 total cpu time spent up to now is 67.3 secs Computing kpt #: 223 total cpu time spent up to now is 67.6 secs Computing kpt #: 224 total cpu time spent up to now is 67.9 secs Computing kpt #: 225 total cpu time spent up to now is 68.1 secs Computing kpt #: 226 total cpu time spent up to now is 68.4 secs Computing kpt #: 227 total cpu time spent up to now is 68.7 secs Computing kpt #: 228 total cpu time spent up to now is 68.9 secs Computing kpt #: 229 total cpu time spent up to now is 69.2 secs Computing kpt #: 230 total cpu time spent up to now is 69.5 secs Computing kpt #: 231 total cpu time spent up to now is 69.8 secs Computing kpt #: 232 total cpu time spent up to now is 70.1 secs Computing kpt #: 233 total cpu time spent up to now is 70.4 secs Computing kpt #: 234 total cpu time spent up to now is 70.6 secs Computing kpt #: 235 total cpu time spent up to now is 70.9 secs Computing kpt #: 236 total cpu time spent up to now is 71.2 secs Computing kpt #: 237 total cpu time spent up to now is 71.4 secs Computing kpt #: 238 total cpu time spent up to now is 71.7 secs Computing kpt #: 239 total cpu time spent up to now is 72.0 secs Computing kpt #: 240 total cpu time spent up to now is 72.2 secs Computing kpt #: 241 total cpu time spent up to now is 72.5 secs Computing kpt #: 242 total cpu time spent up to now is 72.7 secs Computing kpt #: 243 total cpu time spent up to now is 73.0 secs Computing kpt #: 244 total cpu time spent up to now is 73.3 secs Computing kpt #: 245 total cpu time spent up to now is 73.5 secs Computing kpt #: 246 total cpu time spent up to now is 73.8 secs Computing kpt #: 247 total cpu time spent up to now is 74.0 secs Computing kpt #: 248 total cpu time spent up to now is 74.3 secs Computing kpt #: 249 total cpu time spent up to now is 74.6 secs Computing kpt #: 250 total cpu time spent up to now is 74.9 secs Computing kpt #: 251 total cpu time spent up to now is 75.2 secs Computing kpt #: 252 total cpu time spent up to now is 75.5 secs Computing kpt #: 253 total cpu time spent up to now is 75.8 secs Computing kpt #: 254 total cpu time spent up to now is 76.2 secs Computing kpt #: 255 total cpu time spent up to now is 76.4 secs Computing kpt #: 256 total cpu time spent up to now is 76.7 secs Computing kpt #: 257 total cpu time spent up to now is 77.0 secs Computing kpt #: 258 total cpu time spent up to now is 77.3 secs Computing kpt #: 259 total cpu time spent up to now is 77.6 secs Computing kpt #: 260 total cpu time spent up to now is 77.9 secs Computing kpt #: 261 total cpu time spent up to now is 78.1 secs Computing kpt #: 262 total cpu time spent up to now is 78.4 secs Computing kpt #: 263 total cpu time spent up to now is 78.6 secs Computing kpt #: 264 total cpu time spent up to now is 78.9 secs Computing kpt #: 265 total cpu time spent up to now is 79.1 secs Computing kpt #: 266 total cpu time spent up to now is 79.4 secs Computing kpt #: 267 total cpu time spent up to now is 79.6 secs Computing kpt #: 268 total cpu time spent up to now is 79.9 secs Computing kpt #: 269 total cpu time spent up to now is 80.1 secs Computing kpt #: 270 total cpu time spent up to now is 80.4 secs Computing kpt #: 271 total cpu time spent up to now is 80.6 secs Computing kpt #: 272 total cpu time spent up to now is 80.9 secs Computing kpt #: 273 total cpu time spent up to now is 81.2 secs Computing kpt #: 274 total cpu time spent up to now is 81.4 secs Computing kpt #: 275 total cpu time spent up to now is 81.7 secs Computing kpt #: 276 total cpu time spent up to now is 82.0 secs Computing kpt #: 277 total cpu time spent up to now is 82.2 secs Computing kpt #: 278 total cpu time spent up to now is 82.5 secs Computing kpt #: 279 total cpu time spent up to now is 82.8 secs Computing kpt #: 280 total cpu time spent up to now is 83.1 secs Computing kpt #: 281 total cpu time spent up to now is 83.3 secs Computing kpt #: 282 total cpu time spent up to now is 83.6 secs Computing kpt #: 283 total cpu time spent up to now is 83.9 secs Computing kpt #: 284 total cpu time spent up to now is 84.2 secs Computing kpt #: 285 total cpu time spent up to now is 84.4 secs Computing kpt #: 286 total cpu time spent up to now is 84.7 secs Computing kpt #: 287 total cpu time spent up to now is 85.0 secs Computing kpt #: 288 total cpu time spent up to now is 85.3 secs Computing kpt #: 289 total cpu time spent up to now is 85.6 secs Computing kpt #: 290 total cpu time spent up to now is 85.9 secs Computing kpt #: 291 total cpu time spent up to now is 86.2 secs Computing kpt #: 292 total cpu time spent up to now is 86.5 secs Computing kpt #: 293 total cpu time spent up to now is 86.8 secs Computing kpt #: 294 total cpu time spent up to now is 87.0 secs Computing kpt #: 295 total cpu time spent up to now is 87.3 secs Computing kpt #: 296 total cpu time spent up to now is 87.6 secs Computing kpt #: 297 total cpu time spent up to now is 87.9 secs Computing kpt #: 298 total cpu time spent up to now is 88.2 secs Computing kpt #: 299 total cpu time spent up to now is 88.5 secs Computing kpt #: 300 total cpu time spent up to now is 88.8 secs Computing kpt #: 301 total cpu time spent up to now is 89.1 secs Computing kpt #: 302 total cpu time spent up to now is 89.3 secs Computing kpt #: 303 total cpu time spent up to now is 89.6 secs Computing kpt #: 304 total cpu time spent up to now is 89.9 secs Computing kpt #: 305 total cpu time spent up to now is 90.1 secs Computing kpt #: 306 total cpu time spent up to now is 90.4 secs Computing kpt #: 307 total cpu time spent up to now is 90.7 secs Computing kpt #: 308 total cpu time spent up to now is 90.9 secs Computing kpt #: 309 total cpu time spent up to now is 91.2 secs Computing kpt #: 310 total cpu time spent up to now is 91.5 secs Computing kpt #: 311 total cpu time spent up to now is 91.7 secs Computing kpt #: 312 total cpu time spent up to now is 92.0 secs Computing kpt #: 313 total cpu time spent up to now is 92.3 secs Computing kpt #: 314 total cpu time spent up to now is 92.6 secs Computing kpt #: 315 total cpu time spent up to now is 92.9 secs Computing kpt #: 316 total cpu time spent up to now is 93.2 secs Computing kpt #: 317 total cpu time spent up to now is 93.6 secs Computing kpt #: 318 total cpu time spent up to now is 93.9 secs Computing kpt #: 319 total cpu time spent up to now is 94.2 secs Computing kpt #: 320 total cpu time spent up to now is 94.6 secs Computing kpt #: 321 total cpu time spent up to now is 94.9 secs Computing kpt #: 322 total cpu time spent up to now is 95.3 secs Computing kpt #: 323 total cpu time spent up to now is 95.6 secs Computing kpt #: 324 total cpu time spent up to now is 96.0 secs Computing kpt #: 325 total cpu time spent up to now is 96.3 secs Computing kpt #: 326 total cpu time spent up to now is 96.6 secs Computing kpt #: 327 total cpu time spent up to now is 96.9 secs Computing kpt #: 328 total cpu time spent up to now is 97.2 secs Computing kpt #: 329 total cpu time spent up to now is 97.4 secs Computing kpt #: 330 total cpu time spent up to now is 97.7 secs Computing kpt #: 331 total cpu time spent up to now is 98.0 secs Computing kpt #: 332 total cpu time spent up to now is 98.3 secs Computing kpt #: 333 total cpu time spent up to now is 98.6 secs Computing kpt #: 334 total cpu time spent up to now is 98.8 secs Computing kpt #: 335 total cpu time spent up to now is 99.1 secs Computing kpt #: 336 total cpu time spent up to now is 99.4 secs Computing kpt #: 337 total cpu time spent up to now is 99.7 secs Computing kpt #: 338 total cpu time spent up to now is 100.0 secs Computing kpt #: 339 total cpu time spent up to now is 100.3 secs Computing kpt #: 340 total cpu time spent up to now is 100.6 secs Computing kpt #: 341 total cpu time spent up to now is 101.0 secs Computing kpt #: 342 total cpu time spent up to now is 101.3 secs Computing kpt #: 343 total cpu time spent up to now is 101.6 secs Computing kpt #: 344 total cpu time spent up to now is 101.9 secs Computing kpt #: 345 total cpu time spent up to now is 102.1 secs ethr = 4.17E-08, avg # of iterations = 18.9 total cpu time spent up to now is 102.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2243 PWs) bands (ev): -11.2332 -11.2332 -10.4096 -10.4096 -0.9137 -0.9137 1.2195 1.2195 1.2456 1.2456 2.5744 2.5744 2.7052 2.7052 2.7480 2.7480 3.2916 3.2916 3.3123 3.3123 3.5366 3.5366 4.6445 4.6445 4.6541 4.6541 8.1313 8.1313 10.2893 10.2893 13.3241 13.3241 k = 0.0096-0.0145-0.0089 ( 2247 PWs) bands (ev): -11.2327 -11.2327 -10.4094 -10.4094 -0.9127 -0.9127 1.2188 1.2188 1.2450 1.2450 2.5713 2.5713 2.7011 2.7011 2.7466 2.7466 3.2930 3.2930 3.3135 3.3135 3.5373 3.5373 4.6437 4.6437 4.6533 4.6533 8.1354 8.1354 10.2935 10.2935 13.3213 13.3213 k = 0.0192-0.0289-0.0177 ( 2239 PWs) bands (ev): -11.2309 -11.2309 -10.4088 -10.4088 -0.9098 -0.9098 1.2166 1.2166 1.2433 1.2433 2.5619 2.5619 2.6892 2.6892 2.7428 2.7428 3.2974 3.2974 3.3173 3.3173 3.5396 3.5396 4.6413 4.6413 4.6515 4.6515 8.1475 8.1475 10.3060 10.3060 13.3098 13.3098 k = 0.0288-0.0434-0.0266 ( 2233 PWs) bands (ev): -11.2280 -11.2280 -10.4077 -10.4077 -0.9050 -0.9050 1.2123 1.2123 1.2411 1.2411 2.5454 2.5454 2.6705 2.6705 2.7371 2.7371 3.3038 3.3038 3.3234 3.3234 3.5433 3.5433 4.6371 4.6371 4.6487 4.6487 8.1677 8.1677 10.3267 10.3267 13.2842 13.2842 k = 0.0385-0.0579-0.0355 ( 2231 PWs) bands (ev): -11.2239 -11.2239 -10.4063 -10.4063 -0.8983 -0.8983 1.2053 1.2053 1.2391 1.2391 2.5204 2.5204 2.6474 2.6474 2.7297 2.7297 3.3114 3.3114 3.3319 3.3319 3.5485 3.5485 4.6308 4.6308 4.6454 4.6454 8.1955 8.1955 10.3553 10.3553 13.2435 13.2435 k = 0.0481-0.0724-0.0443 ( 2235 PWs) bands (ev): -11.2187 -11.2187 -10.4044 -10.4044 -0.8897 -0.8897 1.1953 1.1953 1.2375 1.2375 2.4860 2.4860 2.6220 2.6220 2.7209 2.7209 3.3191 3.3191 3.3425 3.3425 3.5550 3.5550 4.6225 4.6225 4.6416 4.6416 8.2308 8.2308 10.3917 10.3917 13.1907 13.1907 k = 0.0577-0.0868-0.0532 ( 2229 PWs) bands (ev): -11.2123 -11.2123 -10.4021 -10.4021 -0.8792 -0.8792 1.1824 1.1824 1.2365 1.2365 2.4419 2.4419 2.5959 2.5959 2.7105 2.7105 3.3262 3.3262 3.3553 3.3553 3.5627 3.5627 4.6126 4.6126 4.6373 4.6373 8.2731 8.2731 10.4354 10.4354 13.1286 13.1286 k = 0.0673-0.1013-0.0621 ( 2227 PWs) bands (ev): -11.2048 -11.2048 -10.3995 -10.3995 -0.8668 -0.8668 1.1668 1.1668 1.2358 1.2358 2.3888 2.3888 2.5698 2.5698 2.6987 2.6987 3.3324 3.3324 3.3697 3.3697 3.5713 3.5713 4.6013 4.6013 4.6325 4.6325 8.3220 8.3220 10.4860 10.4860 13.0595 13.0595 k = 0.0769-0.1158-0.0709 ( 2227 PWs) bands (ev): -11.1962 -11.1962 -10.3964 -10.3964 -0.8526 -0.8526 1.1488 1.1488 1.2354 1.2354 2.3282 2.3282 2.5434 2.5434 2.6852 2.6852 3.3375 3.3375 3.3852 3.3852 3.5808 3.5808 4.5889 4.5889 4.6273 4.6273 8.3770 8.3770 10.5431 10.5431 12.9853 12.9853 k = 0.0865-0.1303-0.0798 ( 2231 PWs) bands (ev): -11.1866 -11.1866 -10.3931 -10.3931 -0.8366 -0.8366 1.1285 1.1285 1.2351 1.2351 2.2612 2.2612 2.5165 2.5165 2.6702 2.6702 3.3415 3.3415 3.4014 3.4014 3.5909 3.5909 4.5758 4.5758 4.6216 4.6216 8.4375 8.4375 10.6060 10.6060 12.9077 12.9077 k = 0.0962-0.1447-0.0886 ( 2231 PWs) bands (ev): -11.1758 -11.1758 -10.3893 -10.3893 -0.8189 -0.8189 1.1060 1.1060 1.2349 1.2349 2.1891 2.1891 2.4891 2.4891 2.6533 2.6533 3.3445 3.3445 3.4179 3.4179 3.6015 3.6015 4.5622 4.5622 4.6156 4.6156 8.5029 8.5029 10.6740 10.6740 12.8283 12.8283 k = 0.1058-0.1592-0.0975 ( 2233 PWs) bands (ev): -11.1640 -11.1640 -10.3852 -10.3852 -0.7994 -0.7994 1.0817 1.0817 1.2347 1.2347 2.1127 2.1127 2.4611 2.4611 2.6346 2.6346 3.3467 3.3467 3.4344 3.4344 3.6123 3.6123 4.5486 4.5486 4.6092 4.6092 8.5727 8.5727 10.7465 10.7465 12.7485 12.7485 k = 0.1154-0.1737-0.1064 ( 2234 PWs) bands (ev): -11.1512 -11.1512 -10.3808 -10.3808 -0.7782 -0.7782 1.0556 1.0556 1.2346 1.2346 2.0328 2.0328 2.4326 2.4326 2.6138 2.6138 3.3480 3.3480 3.4507 3.4507 3.6232 3.6232 4.5350 4.5350 4.6026 4.6026 8.6460 8.6460 10.8224 10.8224 12.6697 12.6697 k = 0.1250-0.1882-0.1152 ( 2240 PWs) bands (ev): -11.1374 -11.1374 -10.3762 -10.3762 -0.7555 -0.7555 1.0278 1.0278 1.2344 1.2344 1.9502 1.9502 2.4036 2.4036 2.5910 2.5910 3.3485 3.3485 3.4667 3.4667 3.6340 3.6340 4.5219 4.5219 4.5958 4.5958 8.7223 8.7223 10.9008 10.9008 12.5934 12.5934 k = 0.1346-0.2026-0.1241 ( 2238 PWs) bands (ev): -11.1226 -11.1226 -10.3712 -10.3712 -0.7311 -0.7311 0.9985 0.9985 1.2342 1.2342 1.8652 1.8652 2.3743 2.3743 2.5661 2.5661 3.3484 3.3484 3.4821 3.4821 3.6448 3.6448 4.5094 4.5094 4.5891 4.5891 8.8009 8.8009 10.9803 10.9803 12.5212 12.5212 k = 0.1442-0.2171-0.1330 ( 2237 PWs) bands (ev): -11.1069 -11.1069 -10.3660 -10.3660 -0.7052 -0.7052 0.9679 0.9679 1.2339 1.2339 1.7786 1.7786 2.3449 2.3449 2.5390 2.5390 3.3478 3.3478 3.4969 3.4969 3.6553 3.6553 4.4979 4.4979 4.5823 4.5823 8.8809 8.8809 11.0594 11.0594 12.4548 12.4548 k = 0.1538-0.2316-0.1418 ( 2238 PWs) bands (ev): -11.0903 -11.0903 -10.3606 -10.3606 -0.6780 -0.6780 0.9360 0.9360 1.2335 1.2335 1.6906 1.6906 2.3153 2.3153 2.5099 2.5099 3.3467 3.3467 3.5109 3.5109 3.6655 3.6655 4.4872 4.4872 4.5756 4.5756 8.9617 8.9617 11.1360 11.1360 12.3963 12.3963 k = 0.1635-0.2461-0.1507 ( 2245 PWs) bands (ev): -11.0728 -11.0728 -10.3550 -10.3550 -0.6493 -0.6493 0.9030 0.9030 1.2330 1.2330 1.6019 1.6019 2.2858 2.2858 2.4787 2.4787 3.3450 3.3450 3.5239 3.5239 3.6754 3.6754 4.4777 4.4777 4.5691 4.5691 9.0425 9.0425 11.2075 11.2075 12.3483 12.3483 k = 0.1731-0.2605-0.1596 ( 2243 PWs) bands (ev): -11.0545 -11.0545 -10.3493 -10.3493 -0.6195 -0.6195 0.8690 0.8690 1.2324 1.2324 1.5128 1.5128 2.2564 2.2564 2.4457 2.4457 3.3431 3.3431 3.5361 3.5361 3.6849 3.6849 4.4693 4.4693 4.5629 4.5629 9.1225 9.1225 11.2710 11.2710 12.3138 12.3138 k = 0.1827-0.2750-0.1684 ( 2244 PWs) bands (ev): -11.0354 -11.0354 -10.3434 -10.3434 -0.5885 -0.5885 0.8342 0.8342 1.2316 1.2316 1.4237 1.4237 2.2273 2.2273 2.4108 2.4108 3.3409 3.3409 3.5473 3.5473 3.6940 3.6940 4.4622 4.4622 4.5570 4.5570 9.2010 9.2010 11.3232 11.3232 12.2958 12.2958 k = 0.1923-0.2895-0.1773 ( 2240 PWs) bands (ev): -11.0156 -11.0156 -10.3375 -10.3375 -0.5566 -0.5566 0.7986 0.7986 1.2304 1.2304 1.3352 1.3352 2.1985 2.1985 2.3743 2.3743 3.3383 3.3383 3.5575 3.5575 3.7026 3.7026 4.4562 4.4562 4.5515 4.5515 9.2769 9.2769 11.3615 11.3615 12.2969 12.2969 k = 0.2019-0.3040-0.1862 ( 2234 PWs) bands (ev): -10.9951 -10.9951 -10.3314 -10.3314 -0.5238 -0.5238 0.7624 0.7624 1.2270 1.2270 1.2496 1.2496 2.1701 2.1701 2.3365 2.3365 3.3356 3.3356 3.5667 3.5667 3.7108 3.7108 4.4514 4.4514 4.5465 4.5465 9.3497 9.3497 11.3847 11.3847 12.3180 12.3180 k = 0.2115-0.3184-0.1950 ( 2238 PWs) bands (ev): -10.9740 -10.9740 -10.3254 -10.3254 -0.4904 -0.4904 0.7255 0.7255 1.1591 1.1591 1.2296 1.2296 2.1420 2.1420 2.2974 2.2974 3.3326 3.3326 3.5747 3.5747 3.7183 3.7183 4.4478 4.4478 4.5419 4.5419 9.4183 9.4183 11.3941 11.3941 12.3575 12.3575 k = 0.2212-0.3329-0.2039 ( 2241 PWs) bands (ev): -10.9523 -10.9523 -10.3193 -10.3193 -0.4567 -0.4567 0.6882 0.6882 1.0745 1.0745 1.2277 1.2277 2.1144 2.1144 2.2574 2.2574 3.3294 3.3294 3.5817 3.5817 3.7253 3.7253 4.4451 4.4451 4.5379 4.5379 9.4821 9.4821 11.3925 11.3925 12.4121 12.4121 k = 0.2308-0.3474-0.2128 ( 2239 PWs) bands (ev): -10.9301 -10.9301 -10.3133 -10.3133 -0.4228 -0.4228 0.6505 0.6505 0.9918 0.9918 1.2260 1.2260 2.0872 2.0872 2.2167 2.2167 3.3261 3.3261 3.5877 3.5877 3.7317 3.7317 4.4435 4.4435 4.5345 4.5345 9.5403 9.5403 11.3835 11.3835 12.4776 12.4776 k = 0.2404-0.3619-0.2216 ( 2235 PWs) bands (ev): -10.9074 -10.9074 -10.3074 -10.3074 -0.3892 -0.3892 0.6125 0.6125 0.9118 0.9118 1.2241 1.2241 2.0604 2.0604 2.1758 2.1758 3.3227 3.3227 3.5926 3.5926 3.7376 3.7376 4.4428 4.4428 4.5316 4.5316 9.5922 9.5922 11.3706 11.3706 12.5497 12.5497 k = 0.2500-0.3763-0.2305 ( 2230 PWs) bands (ev): -10.8842 -10.8842 -10.3017 -10.3017 -0.3563 -0.3563 0.5743 0.5743 0.8351 0.8351 1.2220 1.2220 2.0336 2.0336 2.1350 2.1350 3.3192 3.3192 3.5966 3.5966 3.7428 3.7428 4.4429 4.4429 4.5293 4.5293 9.6372 9.6372 11.3563 11.3563 12.6248 12.6248 k = 0.2596-0.3908-0.2394 ( 2231 PWs) bands (ev): -10.8607 -10.8607 -10.2961 -10.2961 -0.3248 -0.3248 0.5359 0.5359 0.7624 0.7624 1.2197 1.2197 2.0066 2.0066 2.0950 2.0950 3.3156 3.3156 3.5994 3.5994 3.7474 3.7474 4.4437 4.4437 4.5276 4.5276 9.6752 9.6752 11.3425 11.3425 12.6995 12.6995 k = 0.2692-0.4053-0.2482 ( 2237 PWs) bands (ev): -10.8369 -10.8369 -10.2907 -10.2907 -0.2953 -0.2953 0.4976 0.4976 0.6946 0.6946 1.2171 1.2171 1.9787 1.9787 2.0566 2.0566 3.3119 3.3119 3.6013 3.6013 3.7514 3.7514 4.4451 4.4451 4.5263 4.5263 9.7058 9.7058 11.3304 11.3304 12.7708 12.7708 k = 0.2788-0.4198-0.2571 ( 2241 PWs) bands (ev): -10.8129 -10.8129 -10.2856 -10.2856 -0.2690 -0.2690 0.4599 0.4599 0.6325 0.6325 1.2144 1.2144 1.9489 1.9489 2.0211 2.0211 3.3082 3.3082 3.6023 3.6023 3.7546 3.7546 4.4471 4.4471 4.5257 4.5257 9.7292 9.7292 11.3207 11.3207 12.8362 12.8362 k = 0.2885-0.4342-0.2659 ( 2239 PWs) bands (ev): -10.7887 -10.7887 -10.2808 -10.2808 -0.2472 -0.2472 0.4234 0.4234 0.5768 0.5768 1.2114 1.2114 1.9163 1.9163 1.9895 1.9895 3.3045 3.3045 3.6025 3.6025 3.7572 3.7572 4.4496 4.4496 4.5255 4.5255 9.7458 9.7458 11.3132 11.3132 12.8931 12.8931 k = 0.2981-0.4487-0.2748 ( 2237 PWs) bands (ev): -10.7644 -10.7644 -10.2764 -10.2764 -0.2313 -0.2313 0.3891 0.3891 0.5283 0.5283 1.2082 1.2082 1.8808 1.8808 1.9622 1.9622 3.3009 3.3009 3.6019 3.6019 3.7591 3.7591 4.4525 4.4525 4.5258 4.5258 9.7559 9.7559 11.3080 11.3080 12.9393 12.9393 k = 0.3077-0.4632-0.2837 ( 2237 PWs) bands (ev): -10.7401 -10.7401 -10.2724 -10.2724 -0.2230 -0.2230 0.3580 0.3580 0.4877 0.4877 1.2049 1.2049 1.8430 1.8430 1.9385 1.9385 3.2973 3.2973 3.6007 3.6007 3.7603 3.7603 4.4557 4.4557 4.5265 4.5265 9.7603 9.7603 11.3044 11.3044 12.9729 12.9729 k = 0.3173-0.4777-0.2925 ( 2240 PWs) bands (ev): -10.7157 -10.7157 -10.2688 -10.2688 -0.2236 -0.2236 0.3304 0.3304 0.4562 0.4562 1.2013 1.2013 1.8041 1.8041 1.9176 1.9176 3.2936 3.2936 3.5988 3.5988 3.7608 3.7608 4.4592 4.4592 4.5275 4.5275 9.7598 9.7598 11.3020 11.3020 12.9931 12.9931 k = 0.3269-0.4921-0.3014 ( 2240 PWs) bands (ev): -10.6915 -10.6915 -10.2657 -10.2657 -0.2337 -0.2337 0.3053 0.3053 0.4356 0.4356 1.1976 1.1976 1.7646 1.7646 1.8989 1.8989 3.2900 3.2900 3.5964 3.5964 3.7606 3.7606 4.4630 4.4630 4.5289 4.5289 9.7552 9.7552 11.3002 11.3002 12.9998 12.9998 k = 0.3365-0.5066-0.3103 ( 2238 PWs) bands (ev): -10.6674 -10.6674 -10.2632 -10.2632 -0.2526 -0.2526 0.2807 0.2807 0.4273 0.4273 1.1938 1.1938 1.7252 1.7252 1.8819 1.8819 3.2865 3.2865 3.5936 3.5936 3.7598 3.7598 4.4670 4.4670 4.5306 4.5306 9.7472 9.7472 11.2984 11.2984 12.9939 12.9939 k = 0.3462-0.5211-0.3191 ( 2232 PWs) bands (ev): -10.6435 -10.6435 -10.2612 -10.2612 -0.2788 -0.2788 0.2556 0.2556 0.4308 0.4308 1.1900 1.1900 1.6860 1.6860 1.8664 1.8664 3.2831 3.2831 3.5905 3.5905 3.7584 3.7584 4.4711 4.4711 4.5325 4.5325 9.7366 9.7366 11.2962 11.2962 12.9773 12.9773 k = 0.3558-0.5355-0.3280 ( 2238 PWs) bands (ev): -10.6199 -10.6199 -10.2599 -10.2599 -0.3104 -0.3104 0.2301 0.2301 0.4443 0.4443 1.1860 1.1860 1.6474 1.6474 1.8523 1.8523 3.2798 3.2798 3.5869 3.5869 3.7563 3.7563 4.4752 4.4752 4.5345 4.5345 9.7241 9.7241 11.2933 11.2933 12.9523 12.9523 k = 0.3654-0.5500-0.3369 ( 2240 PWs) bands (ev): -10.5967 -10.5967 -10.2592 -10.2592 -0.3453 -0.3453 0.2046 0.2046 0.4653 0.4653 1.1820 1.1820 1.6095 1.6095 1.8394 1.8394 3.2765 3.2765 3.5832 3.5832 3.7537 3.7537 4.4794 4.4794 4.5367 4.5367 9.7104 9.7104 11.2894 11.2894 12.9211 12.9211 k = 0.3750-0.5645-0.3457 ( 2240 PWs) bands (ev): -10.5739 -10.5739 -10.2592 -10.2592 -0.3818 -0.3818 0.1799 0.1799 0.4915 0.4915 1.1781 1.1781 1.5723 1.5723 1.8276 1.8276 3.2734 3.2734 3.5793 3.5793 3.7507 3.7507 4.4836 4.4836 4.5390 4.5390 9.6959 9.6959 11.2844 11.2844 12.8862 12.8862 k = 0.3846-0.5790-0.3546 ( 2238 PWs) bands (ev): -10.5515 -10.5515 -10.2600 -10.2600 -0.4186 -0.4186 0.1562 0.1562 0.5213 0.5213 1.1742 1.1742 1.5360 1.5360 1.8170 1.8170 3.2705 3.2705 3.5754 3.5754 3.7474 3.7474 4.4877 4.4877 4.5414 4.5414 9.6812 9.6812 11.2784 11.2784 12.8494 12.8494 k = 0.3942-0.5934-0.3635 ( 2234 PWs) bands (ev): -10.5297 -10.5297 -10.2616 -10.2616 -0.4547 -0.4547 0.1339 0.1339 0.5534 0.5534 1.1704 1.1704 1.5006 1.5006 1.8074 1.8074 3.2677 3.2677 3.5716 3.5716 3.7439 3.7439 4.4916 4.4916 4.5438 4.5438 9.6666 9.6666 11.2716 11.2716 12.8123 12.8123 k = 0.4038-0.6079-0.3723 ( 2234 PWs) bands (ev): -10.5085 -10.5085 -10.2640 -10.2640 -0.4893 -0.4893 0.1131 0.1131 0.5868 0.5868 1.1668 1.1668 1.4663 1.4663 1.7987 1.7987 3.2651 3.2651 3.5678 3.5678 3.7400 3.7400 4.4954 4.4954 4.5462 4.5462 9.6524 9.6524 11.2640 11.2640 12.7762 12.7762 k = 0.4135-0.6224-0.3812 ( 2230 PWs) bands (ev): -10.4879 -10.4879 -10.2673 -10.2673 -0.5218 -0.5218 0.0940 0.0940 0.6206 0.6206 1.1634 1.1634 1.4331 1.4331 1.7911 1.7911 3.2626 3.2626 3.5641 3.5641 3.7362 3.7362 4.4990 4.4990 4.5484 4.5484 9.6390 9.6390 11.2559 11.2559 12.7419 12.7419 k = 0.4231-0.6369-0.3901 ( 2228 PWs) bands (ev): -10.4681 -10.4681 -10.2715 -10.2715 -0.5517 -0.5517 0.0767 0.0767 0.6543 0.6543 1.1603 1.1603 1.4011 1.4011 1.7843 1.7843 3.2604 3.2604 3.5607 3.5607 3.7325 3.7325 4.5023 4.5023 4.5506 4.5506 9.6265 9.6265 11.2477 11.2477 12.7101 12.7101 k = 0.4327-0.6513-0.3989 ( 2225 PWs) bands (ev): -10.4489 -10.4489 -10.2765 -10.2765 -0.5788 -0.5788 0.0612 0.0612 0.6871 0.6871 1.1574 1.1574 1.3706 1.3706 1.7784 1.7784 3.2584 3.2584 3.5575 3.5575 3.7289 3.7289 4.5053 4.5053 4.5526 4.5526 9.6152 9.6152 11.2395 11.2395 12.6815 12.6815 k = 0.4423-0.6658-0.4078 ( 2222 PWs) bands (ev): -10.4306 -10.4306 -10.2826 -10.2826 -0.6027 -0.6027 0.0477 0.0477 0.7184 0.7184 1.1549 1.1549 1.3419 1.3419 1.7734 1.7734 3.2566 3.2566 3.5547 3.5547 3.7255 3.7255 4.5079 4.5079 4.5544 4.5544 9.6051 9.6051 11.2318 11.2318 12.6562 12.6562 k = 0.4519-0.6803-0.4167 ( 2225 PWs) bands (ev): -10.4131 -10.4131 -10.2895 -10.2895 -0.6233 -0.6233 0.0361 0.0361 0.7475 0.7475 1.1527 1.1527 1.3154 1.3154 1.7692 1.7692 3.2551 3.2551 3.5521 3.5521 3.7224 3.7224 4.5101 4.5101 4.5560 4.5560 9.5964 9.5964 11.2247 11.2247 12.6345 12.6345 k = 0.4615-0.6948-0.4255 ( 2225 PWs) bands (ev): -10.3965 -10.3965 -10.2975 -10.2975 -0.6403 -0.6403 0.0266 0.0266 0.7737 0.7737 1.1508 1.1508 1.2917 1.2917 1.7658 1.7658 3.2538 3.2538 3.5500 3.5500 3.7198 3.7198 4.5120 4.5120 4.5574 4.5574 9.5891 9.5891 11.2185 11.2185 12.6167 12.6167 k = 0.4712-0.7092-0.4344 ( 2231 PWs) bands (ev): -10.3808 -10.3808 -10.3064 -10.3064 -0.6536 -0.6536 0.0192 0.0192 0.7958 0.7958 1.1494 1.1494 1.2716 1.2716 1.7632 1.7632 3.2527 3.2527 3.5482 3.5482 3.7177 3.7177 4.5135 4.5135 4.5585 4.5585 9.5834 9.5834 11.2134 11.2134 12.6027 12.6027 k = 0.4808-0.7237-0.4432 ( 2232 PWs) bands (ev): -10.3660 -10.3660 -10.3163 -10.3163 -0.6632 -0.6632 0.0138 0.0138 0.8128 0.8128 1.1484 1.1484 1.2561 1.2561 1.7613 1.7613 3.2520 3.2520 3.5470 3.5470 3.7161 3.7161 4.5145 4.5145 4.5593 4.5593 9.5793 9.5793 11.2096 11.2096 12.5927 12.5927 k = 0.4904-0.7382-0.4521 ( 2230 PWs) bands (ev): -10.3523 -10.3523 -10.3271 -10.3271 -0.6690 -0.6690 0.0106 0.0106 0.8237 0.8237 1.1478 1.1478 1.2462 1.2462 1.7602 1.7602 3.2516 3.2516 3.5463 3.5463 3.7152 3.7152 4.5152 4.5152 4.5598 4.5598 9.5769 9.5769 11.2073 11.2073 12.5866 12.5866 k = 0.5000-0.7527-0.4610 ( 2232 PWs) bands (ev): -10.3413 -10.3413 -10.3371 -10.3371 -0.6709 -0.6709 0.0095 0.0095 0.8274 0.8274 1.1476 1.1476 1.2428 1.2428 1.7598 1.7598 3.2514 3.2514 3.5460 3.5460 3.7149 3.7149 4.5153 4.5153 4.5599 4.5599 9.5760 9.5760 11.2066 11.2066 12.5846 12.5846 k = 0.5000-0.7527-0.4610 ( 2232 PWs) bands (ev): -10.3413 -10.3413 -10.3371 -10.3371 -0.6709 -0.6709 0.0095 0.0095 0.8274 0.8274 1.1476 1.1476 1.2428 1.2428 1.7598 1.7598 3.2514 3.2514 3.5460 3.5460 3.7149 3.7149 4.5153 4.5153 4.5599 4.5599 9.5760 9.5760 11.2066 11.2066 12.5846 12.5846 k = 0.5000-0.7427-0.4773 ( 2230 PWs) bands (ev): -10.3412 -10.3412 -10.3369 -10.3369 -0.6701 -0.6701 0.0098 0.0098 0.8274 0.8274 1.1466 1.1466 1.2430 1.2430 1.7561 1.7561 3.2529 3.2529 3.5462 3.5462 3.7149 3.7149 4.5153 4.5153 4.5591 4.5591 9.5780 9.5780 11.2114 11.2114 12.5841 12.5841 k = 0.5000-0.7327-0.4935 ( 2226 PWs) bands (ev): -10.3407 -10.3407 -10.3364 -10.3364 -0.6676 -0.6676 0.0108 0.0108 0.8276 0.8276 1.1434 1.1434 1.2433 1.2433 1.7452 1.7452 3.2574 3.2574 3.5467 3.5467 3.7150 3.7150 4.5151 4.5151 4.5568 4.5568 9.5839 9.5839 11.2260 11.2260 12.5825 12.5825 k = 0.5000-0.7228-0.5098 ( 2230 PWs) bands (ev): -10.3400 -10.3400 -10.3355 -10.3355 -0.6633 -0.6633 0.0123 0.0123 0.8279 0.8279 1.1380 1.1380 1.2439 1.2439 1.7273 1.7273 3.2645 3.2645 3.5474 3.5474 3.7151 3.7151 4.5145 4.5145 4.5531 4.5531 9.5937 9.5937 11.2501 11.2501 12.5798 12.5798 k = 0.5000-0.7128-0.5261 ( 2228 PWs) bands (ev): -10.3390 -10.3390 -10.3343 -10.3343 -0.6575 -0.6575 0.0144 0.0144 0.8281 0.8281 1.1307 1.1307 1.2445 1.2445 1.7030 1.7030 3.2741 3.2741 3.5486 3.5486 3.7153 3.7153 4.5132 4.5132 4.5486 4.5486 9.6070 9.6070 11.2835 11.2835 12.5761 12.5761 k = 0.5000-0.7028-0.5424 ( 2228 PWs) bands (ev): -10.3377 -10.3377 -10.3328 -10.3328 -0.6499 -0.6499 0.0171 0.0171 0.8281 0.8281 1.1215 1.1215 1.2453 1.2453 1.6730 1.6730 3.2857 3.2857 3.5500 3.5500 3.7156 3.7156 4.5107 4.5107 4.5438 4.5438 9.6236 9.6236 11.3260 11.3260 12.5713 12.5713 k = 0.5000-0.6928-0.5586 ( 2234 PWs) bands (ev): -10.3361 -10.3361 -10.3310 -10.3310 -0.6408 -0.6408 0.0203 0.0203 0.8279 0.8279 1.1103 1.1103 1.2462 1.2462 1.6380 1.6380 3.2989 3.2989 3.5516 3.5516 3.7160 3.7160 4.5062 4.5062 4.5398 4.5398 9.6432 9.6432 11.3770 11.3770 12.5655 12.5655 k = 0.5000-0.6829-0.5749 ( 2232 PWs) bands (ev): -10.3343 -10.3343 -10.3288 -10.3288 -0.6300 -0.6300 0.0240 0.0240 0.8271 0.8271 1.0975 1.0975 1.2471 1.2471 1.5989 1.5989 3.3132 3.3132 3.5536 3.5536 3.7164 3.7164 4.4993 4.4993 4.5373 4.5373 9.6653 9.6653 11.4360 11.4360 12.5588 12.5588 k = 0.5000-0.6729-0.5912 ( 2236 PWs) bands (ev): -10.3322 -10.3322 -10.3264 -10.3264 -0.6177 -0.6177 0.0282 0.0282 0.8254 0.8254 1.0829 1.0829 1.2481 1.2481 1.5567 1.5567 3.3282 3.3282 3.5557 3.5557 3.7170 3.7170 4.4902 4.4902 4.5360 4.5360 9.6895 9.6895 11.5024 11.5024 12.5514 12.5514 k = 0.5000-0.6629-0.6075 ( 2236 PWs) bands (ev): -10.3299 -10.3299 -10.3238 -10.3238 -0.6039 -0.6039 0.0328 0.0328 0.8224 0.8224 1.0668 1.0668 1.2492 1.2492 1.5125 1.5125 3.3435 3.3435 3.5581 3.5581 3.7176 3.7176 4.4796 4.4796 4.5357 4.5357 9.7152 9.7152 11.5753 11.5753 12.5434 12.5434 k = 0.5000-0.6530-0.6237 ( 2236 PWs) bands (ev): -10.3274 -10.3274 -10.3209 -10.3209 -0.5885 -0.5885 0.0377 0.0377 0.8175 0.8175 1.0491 1.0491 1.2504 1.2504 1.4675 1.4675 3.3588 3.3588 3.5605 3.5605 3.7184 3.7184 4.4681 4.4681 4.5360 4.5360 9.7418 9.7418 11.6536 11.6536 12.5357 12.5357 k = 0.5000-0.6430-0.6400 ( 2236 PWs) bands (ev): -10.3247 -10.3247 -10.3178 -10.3178 -0.5718 -0.5718 0.0430 0.0430 0.8102 0.8102 1.0301 1.0301 1.2518 1.2518 1.4230 1.4230 3.3739 3.3739 3.5631 3.5631 3.7194 3.7194 4.4561 4.4561 4.5366 4.5366 9.7689 9.7689 11.7357 11.7357 12.5289 12.5289 k = 0.5000-0.6330-0.6563 ( 2234 PWs) bands (ev): -10.3218 -10.3218 -10.3145 -10.3145 -0.5538 -0.5538 0.0485 0.0485 0.7996 0.7996 1.0098 1.0098 1.2533 1.2533 1.3804 1.3804 3.3883 3.3883 3.5658 3.5658 3.7205 3.7205 4.4442 4.4442 4.5374 4.5374 9.7957 9.7957 11.8193 11.8193 12.5249 12.5249 k = 0.5000-0.6231-0.6726 ( 2236 PWs) bands (ev): -10.3187 -10.3187 -10.3111 -10.3111 -0.5345 -0.5345 0.0541 0.0541 0.7848 0.7848 0.9883 0.9883 1.2548 1.2548 1.3411 1.3411 3.4020 3.4020 3.5685 3.5685 3.7216 3.7216 4.4325 4.4325 4.5381 4.5381 9.8217 9.8217 11.9012 11.9012 12.5263 12.5263 k = 0.5000-0.6131-0.6889 ( 2234 PWs) bands (ev): -10.3156 -10.3156 -10.3076 -10.3076 -0.5140 -0.5140 0.0597 0.0597 0.7651 0.7651 0.9661 0.9661 1.2559 1.2559 1.3072 1.3072 3.4147 3.4147 3.5712 3.5712 3.7229 3.7229 4.4215 4.4215 4.5389 4.5389 9.8463 9.8463 11.9764 11.9764 12.5374 12.5374 k = 0.5000-0.6031-0.7051 ( 2236 PWs) bands (ev): -10.3123 -10.3123 -10.3040 -10.3040 -0.4925 -0.4925 0.0653 0.0653 0.7398 0.7398 0.9431 0.9431 1.2540 1.2540 1.2820 1.2820 3.4264 3.4264 3.5739 3.5739 3.7243 3.7243 4.4112 4.4112 4.5395 4.5395 9.8690 9.8690 12.0382 12.0382 12.5644 12.5644 k = 0.5000-0.5932-0.7214 ( 2236 PWs) bands (ev): -10.3089 -10.3089 -10.3004 -10.3004 -0.4701 -0.4701 0.0706 0.0706 0.7090 0.7090 0.9198 0.9198 1.2427 1.2427 1.2728 1.2728 3.4370 3.4370 3.5766 3.5766 3.7258 3.7258 4.4020 4.4020 4.5400 4.5400 9.8893 9.8893 12.0806 12.0806 12.6126 12.6126 k = 0.5000-0.5832-0.7377 ( 2238 PWs) bands (ev): -10.3055 -10.3055 -10.2967 -10.2967 -0.4471 -0.4471 0.0756 0.0756 0.6730 0.6730 0.8962 0.8962 1.2279 1.2279 1.2737 1.2737 3.4464 3.4464 3.5792 3.5792 3.7272 3.7272 4.3939 4.3939 4.5403 4.5403 9.9068 9.9068 12.1014 12.1014 12.6837 12.6837 k = 0.5000-0.5732-0.7540 ( 2234 PWs) bands (ev): -10.3021 -10.3021 -10.2931 -10.2931 -0.4236 -0.4236 0.0801 0.0801 0.6328 0.6328 0.8727 0.8727 1.2166 1.2166 1.2774 1.2774 3.4546 3.4546 3.5818 3.5818 3.7287 3.7287 4.3871 4.3871 4.5405 4.5405 9.9212 9.9212 12.1035 12.1035 12.7741 12.7741 k = 0.5000-0.5633-0.7702 ( 2234 PWs) bands (ev): -10.2986 -10.2986 -10.2896 -10.2896 -0.3999 -0.3999 0.0840 0.0840 0.5896 0.5896 0.8496 0.8496 1.2097 1.2097 1.2824 1.2824 3.4616 3.4616 3.5843 3.5843 3.7301 3.7301 4.3817 4.3817 4.5403 4.5403 9.9321 9.9321 12.0918 12.0918 12.8776 12.8776 k = 0.5000-0.5533-0.7865 ( 2234 PWs) bands (ev): -10.2952 -10.2952 -10.2863 -10.2863 -0.3765 -0.3765 0.0869 0.0869 0.5447 0.5447 0.8270 0.8270 1.2068 1.2068 1.2883 1.2883 3.4674 3.4674 3.5866 3.5866 3.7314 3.7314 4.3778 4.3778 4.5400 4.5400 9.9394 9.9394 12.0705 12.0705 12.9305 12.9305 k = 0.5000-0.5433-0.8028 ( 2236 PWs) bands (ev): -10.2919 -10.2919 -10.2830 -10.2830 -0.3536 -0.3536 0.0888 0.0888 0.4997 0.4997 0.8055 0.8055 1.2071 1.2071 1.2950 1.2950 3.4722 3.4722 3.5888 3.5888 3.7325 3.7325 4.3753 4.3753 4.5394 4.5394 9.9432 9.9432 12.0426 12.0426 12.8730 12.8730 k = 0.5000-0.5333-0.8191 ( 2236 PWs) bands (ev): -10.2887 -10.2887 -10.2801 -10.2801 -0.3321 -0.3321 0.0894 0.0894 0.4559 0.4559 0.7853 0.7853 1.2101 1.2101 1.3027 1.3027 3.4759 3.4759 3.5908 3.5908 3.7334 3.7334 4.3742 4.3742 4.5386 4.5386 9.9433 9.9433 12.0102 12.0102 12.8165 12.8165 k = 0.5000-0.5234-0.8353 ( 2228 PWs) bands (ev): -10.2856 -10.2856 -10.2773 -10.2773 -0.3126 -0.3126 0.0885 0.0885 0.4148 0.4148 0.7668 0.7668 1.2152 1.2152 1.3113 1.3113 3.4787 3.4787 3.5927 3.5927 3.7342 3.7342 4.3747 4.3747 4.5376 4.5376 9.9399 9.9399 11.9745 11.9745 12.7632 12.7632 k = 0.5000-0.5134-0.8516 ( 2230 PWs) bands (ev): -10.2826 -10.2826 -10.2749 -10.2749 -0.2959 -0.2959 0.0861 0.0861 0.3779 0.3779 0.7503 0.7503 1.2219 1.2219 1.3208 1.3208 3.4806 3.4806 3.5941 3.5941 3.7346 3.7346 4.3764 4.3764 4.5363 4.5363 9.9332 9.9332 11.9366 11.9366 12.7132 12.7132 k = 0.5000-0.5034-0.8679 ( 2230 PWs) bands (ev): -10.2799 -10.2799 -10.2729 -10.2729 -0.2833 -0.2833 0.0819 0.0819 0.3466 0.3466 0.7362 0.7362 1.2298 1.2298 1.3312 1.3312 3.4817 3.4817 3.5953 3.5953 3.7348 3.7348 4.3793 4.3793 4.5348 4.5348 9.9234 9.9234 11.8973 11.8973 12.6665 12.6665 k = 0.5000-0.4935-0.8842 ( 2230 PWs) bands (ev): -10.2774 -10.2774 -10.2713 -10.2713 -0.2756 -0.2756 0.0760 0.0760 0.3224 0.3224 0.7246 0.7246 1.2386 1.2386 1.3425 1.3425 3.4824 3.4824 3.5961 3.5961 3.7346 3.7346 4.3834 4.3834 4.5331 4.5331 9.9109 9.9109 11.8572 11.8572 12.6230 12.6230 k = 0.5000-0.4835-0.9005 ( 2234 PWs) bands (ev): -10.2751 -10.2751 -10.2701 -10.2701 -0.2739 -0.2739 0.0683 0.0683 0.3064 0.3064 0.7157 0.7157 1.2481 1.2481 1.3548 1.3548 3.4824 3.4824 3.5965 3.5965 3.7342 3.7342 4.3884 4.3884 4.5313 4.5313 9.8960 9.8960 11.8168 11.8168 12.5826 12.5826 k = 0.5000-0.4735-0.9167 ( 2234 PWs) bands (ev): -10.2732 -10.2732 -10.2693 -10.2693 -0.2783 -0.2783 0.0590 0.0590 0.2992 0.2992 0.7097 0.7097 1.2580 1.2580 1.3680 1.3680 3.4821 3.4821 3.5965 3.5965 3.7334 3.7334 4.3943 4.3943 4.5293 4.5293 9.8791 9.8791 11.7767 11.7767 12.5452 12.5452 k = 0.5000-0.4636-0.9330 ( 2232 PWs) bands (ev): -10.2716 -10.2716 -10.2691 -10.2691 -0.2888 -0.2888 0.0482 0.0482 0.3007 0.3007 0.7065 0.7065 1.2681 1.2681 1.3821 1.3821 3.4815 3.4815 3.5962 3.5962 3.7324 3.7324 4.4008 4.4008 4.5272 4.5272 9.8605 9.8605 11.7374 11.7374 12.5106 12.5106 k = 0.5000-0.4536-0.9493 ( 2236 PWs) bands (ev): -10.2706 -10.2706 -10.2693 -10.2693 -0.3044 -0.3044 0.0361 0.0361 0.3103 0.3103 0.7061 0.7061 1.2783 1.2783 1.3971 1.3971 3.4807 3.4807 3.5953 3.5953 3.7310 3.7310 4.4078 4.4078 4.5250 4.5250 9.8406 9.8406 11.6991 11.6991 12.4787 12.4787 k = 0.5000-0.4436-0.9656 ( 2236 PWs) bands (ev): -10.2710 -10.2710 -10.2690 -10.2690 -0.3239 -0.3239 0.0230 0.0230 0.3268 0.3268 0.7084 0.7084 1.2883 1.2883 1.4131 1.4131 3.4798 3.4798 3.5939 3.5939 3.7293 3.7293 4.4152 4.4152 4.5227 4.5227 9.8200 9.8200 11.6623 11.6623 12.4492 12.4492 k = 0.5000-0.4337-0.9818 ( 2236 PWs) bands (ev): -10.2726 -10.2726 -10.2686 -10.2686 -0.3459 -0.3459 0.0092 0.0092 0.3489 0.3489 0.7132 0.7132 1.2981 1.2981 1.4299 1.4299 3.4788 3.4788 3.5922 3.5922 3.7274 3.7274 4.4227 4.4227 4.5204 4.5204 9.7989 9.7989 11.6273 11.6273 12.4220 12.4220 k = 0.5000-0.4237-0.9981 ( 2238 PWs) bands (ev): -10.2750 -10.2750 -10.2685 -10.2685 -0.3692 -0.3692 -0.0050 -0.0050 0.3755 0.3755 0.7204 0.7204 1.3075 1.3075 1.4475 1.4475 3.4778 3.4778 3.5900 3.5900 3.7253 3.7253 4.4302 4.4302 4.5181 4.5181 9.7777 9.7777 11.5946 11.5946 12.3971 12.3971 k = 0.5000-0.4137-1.0144 ( 2230 PWs) bands (ev): -10.2781 -10.2781 -10.2689 -10.2689 -0.3927 -0.3927 -0.0193 -0.0193 0.4057 0.4057 0.7298 0.7298 1.3164 1.3164 1.4660 1.4660 3.4769 3.4769 3.5875 3.5875 3.7230 3.7230 4.4376 4.4376 4.5158 4.5158 9.7567 9.7567 11.5643 11.5643 12.3742 12.3742 k = 0.8124-0.3194-0.8295 ( 2230 PWs) bands (ev): -10.2781 -10.2781 -10.2689 -10.2689 -0.3927 -0.3927 -0.0193 -0.0193 0.4057 0.4057 0.7298 0.7298 1.3164 1.3164 1.4660 1.4660 3.4769 3.4769 3.5875 3.5875 3.7230 3.7230 4.4376 4.4376 4.5158 4.5158 9.7567 9.7567 11.5643 11.5643 12.3742 12.3742 k = 0.8069-0.3110-0.8130 ( 2232 PWs) bands (ev): -10.2820 -10.2820 -10.2698 -10.2698 -0.4159 -0.4159 -0.0336 -0.0336 0.4388 0.4388 0.7414 0.7414 1.3248 1.3248 1.4854 1.4854 3.4761 3.4761 3.5845 3.5845 3.7205 3.7205 4.4446 4.4446 4.5136 4.5136 9.7361 9.7361 11.5365 11.5365 12.3531 12.3531 k = 0.8013-0.3026-0.7966 ( 2234 PWs) bands (ev): -10.2867 -10.2867 -10.2712 -10.2712 -0.4378 -0.4378 -0.0474 -0.0474 0.4739 0.4739 0.7549 0.7549 1.3324 1.3324 1.5056 1.5056 3.4753 3.4753 3.5813 3.5813 3.7179 3.7179 4.4511 4.4511 4.5114 4.5114 9.7164 9.7164 11.5118 11.5118 12.3340 12.3340 k = 0.7957-0.2942-0.7801 ( 2230 PWs) bands (ev): -10.2922 -10.2922 -10.2730 -10.2730 -0.4579 -0.4579 -0.0604 -0.0604 0.5106 0.5106 0.7702 0.7702 1.3392 1.3392 1.5265 1.5265 3.4747 3.4747 3.5778 3.5778 3.7152 3.7152 4.4570 4.4570 4.5095 4.5095 9.6978 9.6978 11.4905 11.4905 12.3167 12.3167 k = 0.7901-0.2858-0.7637 ( 2230 PWs) bands (ev): -10.2986 -10.2986 -10.2755 -10.2755 -0.4758 -0.4758 -0.0724 -0.0724 0.5482 0.5482 0.7872 0.7872 1.3451 1.3451 1.5479 1.5479 3.4742 3.4742 3.5742 3.5742 3.7124 3.7124 4.4621 4.4621 4.5077 4.5077 9.6807 9.6807 11.4728 11.4728 12.3012 12.3012 k = 0.7845-0.2774-0.7472 ( 2232 PWs) bands (ev): -10.3058 -10.3058 -10.2784 -10.2784 -0.4913 -0.4913 -0.0832 -0.0832 0.5865 0.5865 0.8057 0.8057 1.3501 1.3501 1.5699 1.5699 3.4738 3.4738 3.5704 3.5704 3.7096 3.7096 4.4662 4.4662 4.5062 4.5062 9.6651 9.6651 11.4588 11.4588 12.2875 12.2875 k = 0.7790-0.2690-0.7307 ( 2236 PWs) bands (ev): -10.3138 -10.3138 -10.2819 -10.2819 -0.5040 -0.5040 -0.0927 -0.0927 0.6251 0.6251 0.8257 0.8257 1.3541 1.3541 1.5923 1.5923 3.4733 3.4733 3.5668 3.5668 3.7069 3.7069 4.4692 4.4692 4.5049 4.5049 9.6514 9.6514 11.4488 11.4488 12.2755 12.2755 k = 0.7734-0.2606-0.7143 ( 2230 PWs) bands (ev): -10.3227 -10.3227 -10.2860 -10.2860 -0.5139 -0.5139 -0.1006 -0.1006 0.6637 0.6637 0.8472 0.8472 1.3570 1.3570 1.6151 1.6151 3.4728 3.4728 3.5636 3.5636 3.7043 3.7043 4.4713 4.4713 4.5038 4.5038 9.6395 9.6395 11.4429 11.4429 12.2653 12.2653 k = 0.7678-0.2522-0.6978 ( 2230 PWs) bands (ev): -10.3325 -10.3325 -10.2907 -10.2907 -0.5208 -0.5208 -0.1068 -0.1068 0.7022 0.7022 0.8700 0.8700 1.3589 1.3589 1.6382 1.6382 3.4719 3.4719 3.5607 3.5607 3.7019 3.7019 4.4723 4.4723 4.5028 4.5028 9.6297 9.6297 11.4413 11.4413 12.2569 12.2569 k = 0.7622-0.2438-0.6813 ( 2226 PWs) bands (ev): -10.3431 -10.3431 -10.2959 -10.2959 -0.5246 -0.5246 -0.1113 -0.1113 0.7403 0.7403 0.8941 0.8941 1.3597 1.3597 1.6616 1.6616 3.4706 3.4706 3.5585 3.5585 3.6997 3.6997 4.4723 4.4723 4.5019 4.5019 9.6220 9.6220 11.4440 11.4440 12.2502 12.2502 k = 0.7567-0.2354-0.6649 ( 2226 PWs) bands (ev): -10.3545 -10.3545 -10.3016 -10.3016 -0.5253 -0.5253 -0.1138 -0.1138 0.7778 0.7778 0.9195 0.9195 1.3595 1.3595 1.6850 1.6850 3.4688 3.4688 3.5569 3.5569 3.6979 3.6979 4.4714 4.4714 4.5010 4.5010 9.6165 9.6165 11.4510 11.4510 12.2453 12.2453 k = 0.7511-0.2270-0.6484 ( 2232 PWs) bands (ev): -10.3667 -10.3667 -10.3080 -10.3080 -0.5229 -0.5229 -0.1145 -0.1145 0.8146 0.8146 0.9461 0.9461 1.3582 1.3582 1.7084 1.7084 3.4663 3.4663 3.5562 3.5562 3.6964 3.6964 4.4695 4.4695 4.5001 4.5001 9.6133 9.6133 11.4625 11.4625 12.2422 12.2422 k = 0.7455-0.2186-0.6319 ( 2230 PWs) bands (ev): -10.3797 -10.3797 -10.3148 -10.3148 -0.5175 -0.5175 -0.1132 -0.1132 0.8505 0.8505 0.9739 0.9739 1.3561 1.3561 1.7318 1.7318 3.4632 3.4632 3.5562 3.5562 3.6954 3.6954 4.4667 4.4667 4.4992 4.4992 9.6122 9.6122 11.4784 11.4784 12.2409 12.2409 k = 0.7399-0.2102-0.6155 ( 2228 PWs) bands (ev): -10.3935 -10.3935 -10.3222 -10.3222 -0.5090 -0.5090 -0.1099 -0.1099 0.8853 0.8853 1.0030 1.0030 1.3532 1.3532 1.7549 1.7549 3.4594 3.4594 3.5570 3.5570 3.6950 3.6950 4.4630 4.4630 4.4984 4.4984 9.6133 9.6133 11.4988 11.4988 12.2415 12.2415 k = 0.7343-0.2018-0.5990 ( 2226 PWs) bands (ev): -10.4079 -10.4079 -10.3302 -10.3302 -0.4976 -0.4976 -0.1046 -0.1046 0.9189 0.9189 1.0332 1.0332 1.3496 1.3496 1.7778 1.7778 3.4551 3.4551 3.5582 3.5582 3.6954 3.6954 4.4582 4.4582 4.4979 4.4979 9.6166 9.6166 11.5236 11.5236 12.2440 12.2440 k = 0.7288-0.1934-0.5826 ( 2220 PWs) bands (ev): -10.4231 -10.4231 -10.3386 -10.3386 -0.4833 -0.4833 -0.0972 -0.0972 0.9513 0.9513 1.0646 1.0646 1.3453 1.3453 1.8002 1.8002 3.4505 3.4505 3.5597 3.5597 3.6967 3.6967 4.4524 4.4524 4.4977 4.4977 9.6220 9.6220 11.5526 11.5526 12.2484 12.2484 k = 0.7232-0.1850-0.5661 ( 2222 PWs) bands (ev): -10.4390 -10.4390 -10.3475 -10.3475 -0.4663 -0.4663 -0.0879 -0.0879 0.9822 0.9822 1.0971 1.0971 1.3407 1.3407 1.8220 1.8220 3.4455 3.4455 3.5611 3.5611 3.6989 3.6989 4.4455 4.4455 4.4979 4.4979 9.6293 9.6293 11.5859 11.5859 12.2547 12.2547 k = 0.7176-0.1766-0.5496 ( 2218 PWs) bands (ev): -10.4554 -10.4554 -10.3568 -10.3568 -0.4468 -0.4468 -0.0765 -0.0765 1.0117 1.0117 1.1307 1.1307 1.3360 1.3360 1.8432 1.8432 3.4405 3.4405 3.5624 3.5624 3.7021 3.7021 4.4377 4.4377 4.4986 4.4986 9.6384 9.6384 11.6231 11.6231 12.2630 12.2630 k = 0.7120-0.1682-0.5332 ( 2216 PWs) bands (ev): -10.4724 -10.4724 -10.3666 -10.3666 -0.4249 -0.4249 -0.0632 -0.0632 1.0396 1.0396 1.1653 1.1653 1.3312 1.3312 1.8636 1.8636 3.4354 3.4354 3.5633 3.5633 3.7063 3.7063 4.4291 4.4291 4.4998 4.4998 9.6493 9.6493 11.6642 11.6642 12.2732 12.2732 k = 0.7064-0.1598-0.5167 ( 2216 PWs) bands (ev): -10.4899 -10.4899 -10.3768 -10.3768 -0.4008 -0.4008 -0.0480 -0.0480 1.0658 1.0658 1.2008 1.2008 1.3269 1.3269 1.8830 1.8830 3.4304 3.4304 3.5637 3.5637 3.7114 3.7114 4.4197 4.4197 4.5015 4.5015 9.6617 9.6617 11.7089 11.7089 12.2854 12.2854 k = 0.7009-0.1514-0.5002 ( 2218 PWs) bands (ev): -10.5079 -10.5079 -10.3873 -10.3873 -0.3748 -0.3748 -0.0308 -0.0308 1.0904 1.0904 1.2369 1.2369 1.3235 1.3235 1.9014 1.9014 3.4255 3.4255 3.5636 3.5636 3.7174 3.7174 4.4097 4.4097 4.5037 4.5037 9.6753 9.6753 11.7568 11.7568 12.2996 12.2996 k = 0.6953-0.1430-0.4838 ( 2222 PWs) bands (ev): -10.5263 -10.5263 -10.3982 -10.3982 -0.3472 -0.3472 -0.0119 -0.0119 1.1131 1.1131 1.2728 1.2728 1.3222 1.3222 1.9186 1.9186 3.4207 3.4207 3.5631 3.5631 3.7242 3.7242 4.3993 4.3993 4.5065 4.5065 9.6901 9.6901 11.8075 11.8075 12.3158 12.3158 k = 0.6897-0.1346-0.4673 ( 2216 PWs) bands (ev): -10.5450 -10.5450 -10.4094 -10.4094 -0.3182 -0.3182 0.0088 0.0088 1.1340 1.1340 1.3021 1.3021 1.3298 1.3298 1.9345 1.9345 3.4163 3.4163 3.5621 3.5621 3.7314 3.7314 4.3888 4.3888 4.5099 4.5099 9.7056 9.7056 11.8604 11.8604 12.3340 12.3340 k = 0.6841-0.1262-0.4508 ( 2222 PWs) bands (ev): -10.5640 -10.5640 -10.4208 -10.4208 -0.2882 -0.2882 0.0312 0.0312 1.1530 1.1530 1.3111 1.3111 1.3599 1.3599 1.9490 1.9490 3.4121 3.4121 3.5606 3.5606 3.7390 3.7390 4.3781 4.3781 4.5138 4.5138 9.7217 9.7217 11.9149 11.9149 12.3543 12.3543 k = 0.6785-0.1178-0.4344 ( 2224 PWs) bands (ev): -10.5833 -10.5833 -10.4325 -10.4325 -0.2576 -0.2576 0.0552 0.0552 1.1702 1.1702 1.3146 1.3146 1.3983 1.3983 1.9619 1.9619 3.4082 3.4082 3.5589 3.5589 3.7466 3.7466 4.3677 4.3677 4.5183 4.5183 9.7380 9.7380 11.9699 11.9699 12.3765 12.3765 k = 0.6730-0.1094-0.4179 ( 2224 PWs) bands (ev): -10.6027 -10.6027 -10.4443 -10.4443 -0.2267 -0.2267 0.0808 0.0808 1.1855 1.1855 1.3190 1.3190 1.4387 1.4387 1.9732 1.9732 3.4046 3.4046 3.5569 3.5569 3.7541 3.7541 4.3577 4.3577 4.5235 4.5235 9.7541 9.7541 12.0238 12.0238 12.4008 12.4008 k = 0.6674-0.1010-0.4015 ( 2226 PWs) bands (ev): -10.6222 -10.6222 -10.4563 -10.4563 -0.1959 -0.1959 0.1079 0.1079 1.1993 1.1993 1.3257 1.3257 1.4800 1.4800 1.9828 1.9828 3.4014 3.4014 3.5546 3.5546 3.7612 3.7612 4.3484 4.3484 4.5292 4.5292 9.7697 9.7697 12.0743 12.0743 12.4271 12.4271 k = 0.6618-0.0926-0.3850 ( 2224 PWs) bands (ev): -10.6418 -10.6418 -10.4684 -10.4684 -0.1656 -0.1656 0.1365 0.1365 1.2116 1.2116 1.3349 1.3349 1.5219 1.5219 1.9907 1.9907 3.3984 3.3984 3.5520 3.5520 3.7679 3.7679 4.3399 4.3399 4.5355 4.5355 9.7845 9.7845 12.1181 12.1181 12.4555 12.4555 k = 0.6562-0.0842-0.3685 ( 2222 PWs) bands (ev): -10.6613 -10.6613 -10.4805 -10.4805 -0.1363 -0.1363 0.1663 0.1663 1.2229 1.2229 1.3469 1.3469 1.5640 1.5640 1.9968 1.9968 3.3957 3.3957 3.5493 3.5493 3.7739 3.7739 4.3326 4.3326 4.5423 4.5423 9.7980 9.7980 12.1501 12.1501 12.4860 12.4860 k = 0.6506-0.0758-0.3521 ( 2218 PWs) bands (ev): -10.6808 -10.6808 -10.4927 -10.4927 -0.1084 -0.1084 0.1974 0.1974 1.2333 1.2333 1.3619 1.3619 1.6062 1.6062 2.0013 2.0013 3.3933 3.3933 3.5462 3.5462 3.7791 3.7791 4.3268 4.3268 4.5497 4.5497 9.8099 9.8099 12.1639 12.1639 12.5184 12.5184 k = 0.6451-0.0674-0.3356 ( 2220 PWs) bands (ev): -10.7002 -10.7002 -10.5049 -10.5049 -0.0822 -0.0822 0.2297 0.2297 1.2430 1.2430 1.3801 1.3801 1.6479 1.6479 2.0042 2.0042 3.3912 3.3912 3.5428 3.5428 3.7833 3.7833 4.3225 4.3225 4.5575 4.5575 9.8198 9.8198 12.1541 12.1541 12.5530 12.5530 k = 0.6395-0.0590-0.3191 ( 2220 PWs) bands (ev): -10.7194 -10.7194 -10.5170 -10.5170 -0.0580 -0.0580 0.2632 0.2632 1.2519 1.2519 1.4019 1.4019 1.6888 1.6888 2.0060 2.0060 3.3892 3.3892 3.5388 3.5388 3.7864 3.7864 4.3202 4.3202 4.5658 4.5658 9.8273 9.8273 12.1191 12.1191 12.5897 12.5897 k = 0.6339-0.0506-0.3027 ( 2226 PWs) bands (ev): -10.7383 -10.7383 -10.5290 -10.5290 -0.0362 -0.0362 0.2976 0.2976 1.2602 1.2602 1.4276 1.4276 1.7281 1.7281 2.0073 2.0073 3.3874 3.3874 3.5343 3.5343 3.7883 3.7883 4.3199 4.3199 4.5744 4.5744 9.8321 9.8321 12.0627 12.0627 12.6287 12.6287 k = 0.6283-0.0422-0.2862 ( 2226 PWs) bands (ev): -10.7569 -10.7569 -10.5408 -10.5408 -0.0168 -0.0168 0.3330 0.3330 1.2676 1.2676 1.4573 1.4573 1.7646 1.7646 2.0090 2.0090 3.3857 3.3857 3.5292 3.5292 3.7890 3.7890 4.3221 4.3221 4.5834 4.5834 9.8340 9.8340 11.9905 11.9905 12.6702 12.6702 k = 0.6227-0.0338-0.2697 ( 2224 PWs) bands (ev): -10.7751 -10.7751 -10.5525 -10.5525 -0.0000 -0.0000 0.3693 0.3693 1.2741 1.2741 1.4913 1.4913 1.7967 1.7967 2.0127 2.0127 3.3842 3.3842 3.5234 3.5234 3.7883 3.7883 4.3268 4.3268 4.5926 4.5926 9.8327 9.8327 11.9079 11.9079 12.7141 12.7141 k = 0.6172-0.0254-0.2533 ( 2224 PWs) bands (ev): -10.7930 -10.7930 -10.5640 -10.5640 0.0141 0.0141 0.4065 0.4065 1.2797 1.2797 1.5294 1.5294 1.8217 1.8217 2.0209 2.0209 3.3826 3.3826 3.5168 3.5168 3.7862 3.7862 4.3341 4.3341 4.6019 4.6019 9.8281 9.8281 11.8186 11.8186 12.7606 12.7606 k = 0.6116-0.0170-0.2368 ( 2222 PWs) bands (ev): -10.8103 -10.8103 -10.5752 -10.5752 0.0257 0.0257 0.4444 0.4444 1.2845 1.2845 1.5715 1.5715 1.8375 1.8375 2.0359 2.0359 3.3812 3.3812 3.5094 3.5094 3.7827 3.7827 4.3442 4.3442 4.6113 4.6113 9.8202 9.8202 11.7252 11.7252 12.8096 12.8096 k = 0.6060-0.0086-0.2204 ( 2218 PWs) bands (ev): -10.8271 -10.8271 -10.5861 -10.5861 0.0349 0.0349 0.4830 0.4830 1.2884 1.2884 1.6173 1.6173 1.8433 1.8433 2.0584 2.0584 3.3796 3.3796 3.5011 3.5011 3.7777 3.7777 4.3569 4.3569 4.6207 4.6207 9.8088 9.8088 11.6294 11.6294 12.8609 12.8609 k = 0.6004-0.0002-0.2039 ( 2216 PWs) bands (ev): -10.8434 -10.8434 -10.5966 -10.5966 0.0419 0.0419 0.5222 0.5222 1.2915 1.2915 1.6659 1.6659 1.8406 1.8406 2.0871 2.0871 3.3780 3.3780 3.4919 3.4919 3.7713 3.7713 4.3723 4.3723 4.6300 4.6300 9.7943 9.7943 11.5325 11.5325 12.9146 12.9146 k = 0.5948 0.0082-0.1874 ( 2216 PWs) bands (ev): -10.8591 -10.8591 -10.6069 -10.6069 0.0468 0.0468 0.5619 0.5619 1.2939 1.2939 1.7160 1.7160 1.8326 1.8326 2.1198 2.1198 3.3763 3.3763 3.4818 3.4818 3.7633 3.7633 4.3902 4.3902 4.6391 4.6391 9.7767 9.7767 11.4355 11.4355 12.9703 12.9703 k = 0.5893 0.0166-0.1710 ( 2220 PWs) bands (ev): -10.8741 -10.8741 -10.6167 -10.6167 0.0499 0.0499 0.6022 0.6022 1.2958 1.2958 1.7611 1.7611 1.8269 1.8269 2.1547 2.1547 3.3743 3.3743 3.4710 3.4710 3.7539 3.7539 4.4103 4.4103 4.6479 4.6479 9.7564 9.7564 11.3393 11.3393 13.0278 13.0278 k = 0.5837 0.0250-0.1545 ( 2226 PWs) bands (ev): -10.8884 -10.8884 -10.6261 -10.6261 0.0515 0.0515 0.6430 0.6430 1.2971 1.2971 1.7746 1.7746 1.8510 1.8510 2.1905 2.1905 3.3721 3.3721 3.4594 3.4594 3.7431 3.7431 4.4325 4.4325 4.6564 4.6564 9.7337 9.7337 11.2444 11.2444 13.0868 13.0868 k = 0.5781 0.0334-0.1380 ( 2220 PWs) bands (ev): -10.9020 -10.9020 -10.6350 -10.6350 0.0519 0.0519 0.6841 0.6841 1.2980 1.2980 1.7591 1.7591 1.9026 1.9026 2.2264 2.2264 3.3697 3.3697 3.4474 3.4474 3.7311 3.7311 4.4563 4.4563 4.6645 4.6645 9.7090 9.7090 11.1517 11.1517 13.1469 13.1469 k = 0.5725 0.0418-0.1216 ( 2220 PWs) bands (ev): -10.9147 -10.9147 -10.6434 -10.6434 0.0511 0.0511 0.7256 0.7256 1.2985 1.2985 1.7358 1.7358 1.9604 1.9604 2.2617 2.2617 3.3669 3.3669 3.4348 3.4348 3.7179 3.7179 4.4815 4.4815 4.6722 4.6722 9.6829 9.6829 11.0617 11.0617 13.2075 13.2075 k = 0.5670 0.0502-0.1051 ( 2224 PWs) bands (ev): -10.9267 -10.9267 -10.6513 -10.6513 0.0496 0.0496 0.7674 0.7674 1.2987 1.2987 1.7091 1.7091 2.0197 2.0197 2.2962 2.2962 3.3635 3.3635 3.4221 3.4221 3.7037 3.7037 4.5075 4.5075 4.6793 4.6793 9.6558 9.6558 10.9751 10.9751 13.2681 13.2681 k = 0.5614 0.0586-0.0887 ( 2226 PWs) bands (ev): -10.9379 -10.9379 -10.6587 -10.6587 0.0475 0.0475 0.8094 0.8094 1.2986 1.2986 1.6800 1.6800 2.0792 2.0792 2.3295 2.3295 3.3596 3.3596 3.4091 3.4091 3.6887 3.6887 4.5339 4.5339 4.6860 4.6860 9.6283 9.6283 10.8925 10.8925 13.3280 13.3280 k = 0.5558 0.0670-0.0722 ( 2228 PWs) bands (ev): -10.9482 -10.9482 -10.6655 -10.6655 0.0449 0.0449 0.8516 0.8516 1.2984 1.2984 1.6490 1.6490 2.1379 2.1379 2.3613 2.3613 3.3551 3.3551 3.3963 3.3963 3.6732 3.6732 4.5602 4.5602 4.6921 4.6921 9.6009 9.6009 10.8144 10.8144 13.3865 13.3865 k = 0.5502 0.0754-0.0557 ( 2226 PWs) bands (ev): -10.9575 -10.9575 -10.6718 -10.6718 0.0421 0.0421 0.8939 0.8939 1.2981 1.2981 1.6164 1.6164 2.1949 2.1949 2.3916 2.3916 3.3499 3.3499 3.3838 3.3838 3.6575 3.6575 4.5860 4.5860 4.6977 4.6977 9.5742 9.5742 10.7415 10.7415 13.4428 13.4428 k = 0.5446 0.0838-0.0393 ( 2226 PWs) bands (ev): -10.9660 -10.9660 -10.6774 -10.6774 0.0393 0.0393 0.9363 0.9363 1.2976 1.2976 1.5824 1.5824 2.2493 2.2493 2.4202 2.4202 3.3440 3.3440 3.3718 3.3718 3.6419 3.6419 4.6108 4.6108 4.7027 4.7027 9.5487 9.5487 10.6744 10.6744 13.4959 13.4959 k = 0.5391 0.0922-0.0228 ( 2228 PWs) bands (ev): -10.9735 -10.9735 -10.6824 -10.6824 0.0364 0.0364 0.9787 0.9787 1.2971 1.2971 1.5472 1.5472 2.3001 2.3001 2.4471 2.4471 3.3373 3.3373 3.3603 3.3603 3.6269 3.6269 4.6340 4.6340 4.7071 4.7071 9.5248 9.5248 10.6136 10.6136 13.5449 13.5449 k = 0.5335 0.1005-0.0063 ( 2232 PWs) bands (ev): -10.9800 -10.9800 -10.6868 -10.6868 0.0337 0.0337 1.0211 1.0211 1.2966 1.2966 1.5109 1.5109 2.3461 2.3461 2.4724 2.4724 3.3300 3.3300 3.3497 3.3497 3.6130 3.6130 4.6552 4.6552 4.7110 4.7110 9.5032 9.5032 10.5597 10.5597 13.5888 13.5888 k = 0.5279 0.1089 0.0101 ( 2230 PWs) bands (ev): -10.9856 -10.9856 -10.6905 -10.6905 0.0313 0.0313 1.0634 1.0634 1.2961 1.2961 1.4738 1.4738 2.3861 2.3861 2.4961 2.4961 3.3223 3.3223 3.3401 3.3401 3.6006 3.6006 4.6739 4.6739 4.7143 4.7143 9.4841 9.4841 10.5131 10.5131 13.6264 13.6264 k = 0.5223 0.1173 0.0266 ( 2232 PWs) bands (ev): -10.9902 -10.9902 -10.6936 -10.6936 0.0292 0.0292 1.1054 1.1054 1.2956 1.2956 1.4359 1.4359 2.4188 2.4188 2.5180 2.5180 3.3147 3.3147 3.3319 3.3319 3.5899 3.5899 4.6896 4.6896 4.7172 4.7172 9.4679 9.4679 10.4743 10.4743 13.6562 13.6562 k = 0.5167 0.1257 0.0431 ( 2230 PWs) bands (ev): -10.9938 -10.9938 -10.6959 -10.6959 0.0275 0.0275 1.1471 1.1471 1.2951 1.2951 1.3975 1.3975 2.4437 2.4437 2.5374 2.5374 3.3076 3.3076 3.3253 3.3253 3.5813 3.5813 4.7019 4.7019 4.7198 4.7198 9.4550 9.4550 10.4438 10.4438 13.6770 13.6770 k = 0.5112 0.1341 0.0595 ( 2228 PWs) bands (ev): -10.9963 -10.9963 -10.6977 -10.6977 0.0263 0.0263 1.1880 1.1880 1.2944 1.2944 1.3591 1.3591 2.4609 2.4609 2.5530 2.5530 3.3018 3.3018 3.3205 3.3205 3.5751 3.5751 4.7102 4.7102 4.7224 4.7224 9.4456 9.4456 10.4217 10.4217 13.6889 13.6889 k = 0.5056 0.1425 0.0760 ( 2228 PWs) bands (ev): -10.9979 -10.9979 -10.6987 -10.6987 0.0255 0.0255 1.2272 1.2272 1.2923 1.2923 1.3233 1.3233 2.4709 2.4709 2.5633 2.5633 3.2979 3.2979 3.3175 3.3175 3.5713 3.5713 4.7145 4.7145 4.7247 4.7247 9.4399 9.4399 10.4084 10.4084 13.6940 13.6940 k = 0.5000 0.1509 0.0924 ( 2232 PWs) bands (ev): -10.9984 -10.9984 -10.6990 -10.6990 0.0253 0.0253 1.2530 1.2530 1.2837 1.2837 1.3064 1.3064 2.4742 2.4742 2.5668 2.5668 3.2965 3.2965 3.3165 3.3165 3.5700 3.5700 4.7156 4.7156 4.7257 4.7257 9.4380 9.4380 10.4039 10.4039 13.6954 13.6954 k = 0.5000 0.1509 0.0924 ( 2232 PWs) bands (ev): -10.9984 -10.9984 -10.6990 -10.6990 0.0253 0.0253 1.2530 1.2530 1.2837 1.2837 1.3064 1.3064 2.4742 2.4742 2.5668 2.5668 3.2965 3.2965 3.3165 3.3165 3.5700 3.5700 4.7156 4.7156 4.7257 4.7257 9.4380 9.4380 10.4039 10.4039 13.6954 13.6954 k = 0.4821 0.1456 0.0891 ( 2229 PWs) bands (ev): -10.9998 -10.9998 -10.6974 -10.6974 0.0195 0.0195 1.2600 1.2600 1.2835 1.2835 1.3062 1.3062 2.4746 2.4746 2.5673 2.5673 3.2966 3.2966 3.3165 3.3165 3.5701 3.5701 4.7154 4.7154 4.7255 4.7255 9.4329 9.4329 10.4043 10.4043 13.6939 13.6939 k = 0.4643 0.1402 0.0858 ( 2229 PWs) bands (ev): -11.0040 -11.0040 -10.6927 -10.6927 0.0026 0.0026 1.2800 1.2800 1.2836 1.2836 1.3055 1.3055 2.4760 2.4760 2.5686 2.5686 3.2966 3.2966 3.3165 3.3165 3.5700 3.5700 4.7148 4.7148 4.7248 4.7248 9.4177 9.4177 10.4054 10.4054 13.6897 13.6897 k = 0.4464 0.1348 0.0825 ( 2229 PWs) bands (ev): -11.0106 -11.0106 -10.6853 -10.6853 -0.0243 -0.0243 1.2816 1.2816 1.3045 1.3045 1.3141 1.3141 2.4782 2.4782 2.5707 2.5707 3.2966 3.2966 3.3164 3.3164 3.5700 3.5700 4.7137 4.7137 4.7238 4.7238 9.3929 9.3929 10.4069 10.4069 13.6827 13.6827 k = 0.4286 0.1294 0.0792 ( 2229 PWs) bands (ev): -11.0193 -11.0193 -10.6754 -10.6754 -0.0594 -0.0594 1.2802 1.2802 1.3031 1.3031 1.3580 1.3580 2.4813 2.4813 2.5737 2.5737 3.2966 3.2966 3.3164 3.3164 3.5699 3.5699 4.7123 4.7123 4.7223 4.7223 9.3593 9.3593 10.4086 10.4086 13.6731 13.6731 k = 0.4107 0.1240 0.0759 ( 2232 PWs) bands (ev): -11.0297 -11.0297 -10.6636 -10.6636 -0.1010 -0.1010 1.2783 1.2783 1.3014 1.3014 1.4109 1.4109 2.4852 2.4852 2.5774 2.5774 3.2966 3.2966 3.3163 3.3163 3.5698 3.5698 4.7104 4.7104 4.7204 4.7204 9.3176 9.3176 10.4100 10.4100 13.6611 13.6612 k = 0.3929 0.1186 0.0726 ( 2235 PWs) bands (ev): -11.0413 -11.0413 -10.6503 -10.6503 -0.1475 -0.1475 1.2761 1.2761 1.2993 1.2993 1.4709 1.4709 2.4899 2.4899 2.5819 2.5819 3.2966 3.2966 3.3162 3.3162 3.5696 3.5696 4.7081 4.7081 4.7181 4.7181 9.2688 9.2688 10.4108 10.4108 13.6470 13.6470 k = 0.3750 0.1132 0.0693 ( 2235 PWs) bands (ev): -11.0537 -11.0537 -10.6358 -10.6358 -0.1973 -0.1973 1.2736 1.2736 1.2969 1.2969 1.5365 1.5365 2.4952 2.4952 2.5871 2.5871 3.2966 3.2966 3.3161 3.3161 3.5693 3.5693 4.7056 4.7056 4.7155 4.7155 9.2141 9.2141 10.4106 10.4106 13.6311 13.6311 k = 0.3571 0.1078 0.0660 ( 2229 PWs) bands (ev): -11.0666 -11.0666 -10.6206 -10.6206 -0.2492 -0.2492 1.2708 1.2708 1.2942 1.2942 1.6064 1.6064 2.5013 2.5013 2.5929 2.5929 3.2966 3.2966 3.3160 3.3160 3.5690 3.5690 4.7027 4.7027 4.7127 4.7127 9.1543 9.1543 10.4093 10.4093 13.6135 13.6135 k = 0.3393 0.1024 0.0627 ( 2247 PWs) bands (ev): -11.0799 -11.0799 -10.6049 -10.6049 -0.3022 -0.3022 1.2676 1.2676 1.2913 1.2913 1.6792 1.6792 2.5079 2.5079 2.5992 2.5992 3.2965 3.2965 3.3157 3.3157 3.5684 3.5684 4.6995 4.6995 4.7094 4.7094 9.0905 9.0905 10.4068 10.4068 13.5947 13.5947 k = 0.3214 0.0970 0.0594 ( 2253 PWs) bands (ev): -11.0932 -11.0932 -10.5890 -10.5890 -0.3553 -0.3553 1.2644 1.2644 1.2882 1.2882 1.7540 1.7540 2.5151 2.5151 2.6060 2.6060 3.2965 3.2965 3.3155 3.3155 3.5677 3.5677 4.6961 4.6961 4.7060 4.7060 9.0235 9.0235 10.4029 10.4029 13.5749 13.5749 k = 0.3036 0.0916 0.0561 ( 2253 PWs) bands (ev): -11.1064 -11.1064 -10.5730 -10.5730 -0.4079 -0.4079 1.2609 1.2609 1.2850 1.2850 1.8300 1.8300 2.5228 2.5228 2.6131 2.6131 3.2964 3.2964 3.3154 3.3154 3.5670 3.5670 4.6925 4.6925 4.7023 4.7023 8.9542 8.9542 10.3979 10.3979 13.5545 13.5545 k = 0.2857 0.0863 0.0528 ( 2262 PWs) bands (ev): -11.1193 -11.1193 -10.5571 -10.5571 -0.4596 -0.4596 1.2574 1.2574 1.2816 1.2816 1.9063 1.9063 2.5308 2.5308 2.6205 2.6205 3.2963 3.2963 3.3151 3.3151 3.5660 3.5660 4.6887 4.6887 4.6985 4.6985 8.8836 8.8836 10.3918 10.3918 13.5337 13.5337 k = 0.2679 0.0809 0.0495 ( 2256 PWs) bands (ev): -11.1319 -11.1319 -10.5415 -10.5415 -0.5097 -0.5097 1.2538 1.2538 1.2782 1.2782 1.9822 1.9822 2.5392 2.5392 2.6282 2.6282 3.2963 3.2963 3.3150 3.3150 3.5650 3.5650 4.6848 4.6848 4.6946 4.6946 8.8123 8.8123 10.3847 10.3847 13.5129 13.5129 k = 0.2500 0.0755 0.0462 ( 2253 PWs) bands (ev): -11.1440 -11.1440 -10.5264 -10.5264 -0.5579 -0.5579 1.2502 1.2502 1.2748 1.2748 2.0571 2.0571 2.5480 2.5480 2.6359 2.6359 3.2962 3.2962 3.3148 3.3148 3.5638 3.5638 4.6808 4.6808 4.6906 4.6906 8.7412 8.7412 10.3768 10.3768 13.4922 13.4922 k = 0.2321 0.0701 0.0429 ( 2250 PWs) bands (ev): -11.1556 -11.1556 -10.5118 -10.5118 -0.6039 -0.6039 1.2467 1.2467 1.2715 1.2715 2.1302 2.1302 2.5570 2.5570 2.6436 2.6436 3.2961 3.2961 3.3146 3.3146 3.5624 3.5624 4.6769 4.6769 4.6866 4.6866 8.6710 8.6710 10.3684 10.3684 13.4719 13.4719 k = 0.2143 0.0647 0.0396 ( 2250 PWs) bands (ev): -11.1665 -11.1665 -10.4978 -10.4978 -0.6474 -0.6474 1.2432 1.2432 1.2682 1.2682 2.2008 2.2008 2.5664 2.5664 2.6513 2.6513 3.2959 3.2959 3.3143 3.3143 3.5607 3.5607 4.6729 4.6729 4.6826 4.6826 8.6025 8.6025 10.3595 10.3595 13.4523 13.4523 k = 0.1964 0.0593 0.0363 ( 2231 PWs) bands (ev): -11.1767 -11.1767 -10.4846 -10.4846 -0.6881 -0.6881 1.2399 1.2399 1.2650 1.2650 2.2681 2.2681 2.5763 2.5763 2.6587 2.6587 3.2957 3.2957 3.3142 3.3142 3.5589 3.5589 4.6691 4.6691 4.6788 4.6788 8.5362 8.5362 10.3506 10.3506 13.4335 13.4335 k = 0.1786 0.0539 0.0330 ( 2225 PWs) bands (ev): -11.1862 -11.1862 -10.4723 -10.4723 -0.7260 -0.7260 1.2367 1.2367 1.2620 1.2620 2.3312 2.3312 2.5869 2.5869 2.6659 2.6659 3.2955 3.2955 3.3140 3.3140 3.5568 3.5568 4.6654 4.6654 4.6751 4.6751 8.4730 8.4730 10.3417 10.3417 13.4158 13.4158 k = 0.1607 0.0485 0.0297 ( 2222 PWs) bands (ev): -11.1949 -11.1949 -10.4609 -10.4609 -0.7607 -0.7607 1.2337 1.2337 1.2591 1.2591 2.3890 2.3890 2.5988 2.5988 2.6727 2.6727 3.2951 3.2951 3.3138 3.3138 3.5545 3.5545 4.6618 4.6618 4.6715 4.6715 8.4134 8.4134 10.3330 10.3330 13.3993 13.3993 k = 0.1429 0.0431 0.0264 ( 2222 PWs) bands (ev): -11.2028 -11.2028 -10.4505 -10.4505 -0.7921 -0.7921 1.2309 1.2309 1.2565 1.2565 2.4399 2.4399 2.6126 2.6126 2.6791 2.6791 3.2947 3.2947 3.3135 3.3135 3.5520 3.5520 4.6585 4.6585 4.6682 4.6682 8.3580 8.3580 10.3247 10.3247 13.3842 13.3842 k = 0.1250 0.0377 0.0231 ( 2228 PWs) bands (ev): -11.2098 -11.2098 -10.4411 -10.4411 -0.8202 -0.8202 1.2283 1.2283 1.2540 1.2540 2.4823 2.4823 2.6295 2.6295 2.6849 2.6849 3.2942 3.2942 3.3132 3.3132 3.5493 3.5493 4.6554 4.6554 4.6650 4.6650 8.3076 8.3076 10.3170 10.3170 13.3705 13.3705 k = 0.1071 0.0323 0.0198 ( 2234 PWs) bands (ev): -11.2160 -11.2160 -10.4329 -10.4329 -0.8447 -0.8447 1.2260 1.2260 1.2519 1.2519 2.5149 2.5149 2.6501 2.6501 2.6900 2.6900 3.2937 3.2937 3.3130 3.3130 3.5466 3.5466 4.6526 4.6526 4.6623 4.6623 8.2626 8.2626 10.3101 10.3101 13.3585 13.3585 k = 0.0893 0.0270 0.0165 ( 2234 PWs) bands (ev): -11.2212 -11.2212 -10.4259 -10.4259 -0.8656 -0.8656 1.2241 1.2241 1.2500 1.2500 2.5380 2.5380 2.6734 2.6734 2.6945 2.6945 3.2932 3.2932 3.3128 3.3128 3.5440 3.5440 4.6502 4.6502 4.6598 4.6598 8.2235 8.2235 10.3040 10.3040 13.3481 13.3481 k = 0.0714 0.0216 0.0132 ( 2234 PWs) bands (ev): -11.2255 -11.2255 -10.4201 -10.4201 -0.8828 -0.8828 1.2224 1.2224 1.2485 1.2485 2.5534 2.5534 2.6970 2.6970 2.6983 2.6983 3.2927 3.2927 3.3126 3.3126 3.5416 3.5416 4.6482 4.6482 4.6578 4.6578 8.1909 8.1909 10.2988 10.2988 13.3396 13.3396 k = 0.0536 0.0162 0.0099 ( 2234 PWs) bands (ev): -11.2289 -11.2289 -10.4155 -10.4155 -0.8963 -0.8963 1.2212 1.2212 1.2472 1.2472 2.5635 2.5635 2.7013 2.7013 2.7180 2.7180 3.2923 3.2923 3.3125 3.3125 3.5395 3.5395 4.6466 4.6466 4.6562 4.6562 8.1651 8.1651 10.2947 10.2947 13.3328 13.3328 k = 0.0357 0.0108 0.0066 ( 2234 PWs) bands (ev): -11.2313 -11.2313 -10.4123 -10.4123 -0.9059 -0.9059 1.2202 1.2202 1.2463 1.2463 2.5698 2.5698 2.7035 2.7035 2.7343 2.7343 3.2920 3.2920 3.3125 3.3125 3.5379 3.5379 4.6455 4.6455 4.6550 4.6550 8.1464 8.1464 10.2918 10.2918 13.3280 13.3280 k = 0.0179 0.0054 0.0033 ( 2237 PWs) bands (ev): -11.2328 -11.2328 -10.4103 -10.4103 -0.9117 -0.9117 1.2197 1.2197 1.2458 1.2458 2.5733 2.5733 2.7048 2.7048 2.7445 2.7445 3.2917 3.2917 3.3123 3.3123 3.5370 3.5370 4.6447 4.6447 4.6543 4.6543 8.1351 8.1351 10.2899 10.2899 13.3251 13.3251 k = 0.0000 0.0000 0.0000 ( 2243 PWs) bands (ev): -11.2332 -11.2332 -10.4096 -10.4096 -0.9137 -0.9137 1.2195 1.2195 1.2456 1.2456 2.5744 2.5744 2.7052 2.7052 2.7480 2.7480 3.2916 3.2916 3.3123 3.3123 3.5366 3.5366 4.6445 4.6445 4.6541 4.6541 8.1313 8.1313 10.2893 10.2893 13.3241 13.3241 k = 0.0000 0.0000 0.0000 ( 2243 PWs) bands (ev): -11.2332 -11.2332 -10.4096 -10.4096 -0.9137 -0.9137 1.2195 1.2195 1.2456 1.2456 2.5744 2.5744 2.7052 2.7052 2.7480 2.7480 3.2916 3.2916 3.3123 3.3123 3.5366 3.5366 4.6445 4.6445 4.6541 4.6541 8.1313 8.1313 10.2893 10.2893 13.3241 13.3241 k = 0.0056-0.0085-0.0166 ( 2247 PWs) bands (ev): -11.2327 -11.2327 -10.4094 -10.4094 -0.9127 -0.9127 1.2188 1.2188 1.2450 1.2450 2.5713 2.5713 2.7010 2.7010 2.7467 2.7467 3.2931 3.2931 3.3135 3.3135 3.5373 3.5373 4.6437 4.6437 4.6533 4.6533 8.1354 8.1354 10.2936 10.2936 13.3211 13.3211 k = 0.0113-0.0170-0.0333 ( 2235 PWs) bands (ev): -11.2309 -11.2309 -10.4087 -10.4087 -0.9099 -0.9099 1.2165 1.2165 1.2432 1.2432 2.5617 2.5617 2.6888 2.6888 2.7432 2.7432 3.2976 3.2976 3.3174 3.3174 3.5396 3.5396 4.6412 4.6412 4.6514 4.6514 8.1475 8.1475 10.3064 10.3064 13.3089 13.3089 k = 0.0169-0.0255-0.0499 ( 2233 PWs) bands (ev): -11.2280 -11.2280 -10.4075 -10.4075 -0.9053 -0.9053 1.2120 1.2120 1.2409 1.2409 2.5446 2.5446 2.6698 2.6698 2.7379 2.7379 3.3043 3.3043 3.3236 3.3236 3.5434 3.5434 4.6369 4.6369 4.6484 4.6484 8.1676 8.1676 10.3276 10.3276 13.2813 13.2813 k = 0.0225-0.0339-0.0665 ( 2237 PWs) bands (ev): -11.2239 -11.2239 -10.4058 -10.4058 -0.8988 -0.8988 1.2049 1.2049 1.2386 1.2386 2.5187 2.5187 2.6464 2.6464 2.7311 2.7311 3.3126 3.3126 3.3317 3.3317 3.5486 3.5486 4.6306 4.6306 4.6447 4.6447 8.1954 8.1954 10.3570 10.3570 13.2379 13.2379 k = 0.0282-0.0424-0.0831 ( 2239 PWs) bands (ev): -11.2186 -11.2186 -10.4037 -10.4037 -0.8905 -0.8905 1.1948 1.1948 1.2368 1.2368 2.4831 2.4831 2.6208 2.6208 2.7229 2.7229 3.3216 3.3216 3.3415 3.3415 3.5550 3.5550 4.6227 4.6227 4.6403 4.6403 8.2306 8.2306 10.3942 10.3942 13.1818 13.1818 k = 0.0338-0.0509-0.0998 ( 2233 PWs) bands (ev): -11.2123 -11.2123 -10.4011 -10.4011 -0.8804 -0.8804 1.1819 1.1819 1.2353 1.2353 2.4379 2.4379 2.5943 2.5943 2.7134 2.7134 3.3307 3.3307 3.3529 3.3529 3.5627 3.5627 4.6135 4.6135 4.6352 4.6352 8.2727 8.2727 10.4389 10.4389 13.1157 13.1157 k = 0.0394-0.0594-0.1164 ( 2227 PWs) bands (ev): -11.2048 -11.2048 -10.3981 -10.3981 -0.8685 -0.8685 1.1664 1.1664 1.2340 1.2340 2.3839 2.3839 2.5670 2.5670 2.7024 2.7024 3.3394 3.3394 3.3656 3.3656 3.5712 3.5712 4.6035 4.6035 4.6292 4.6292 8.3214 8.3214 10.4907 10.4907 13.0419 13.0419 k = 0.0451-0.0679-0.1330 ( 2223 PWs) bands (ev): -11.1961 -11.1961 -10.3947 -10.3947 -0.8547 -0.8547 1.1486 1.1486 1.2328 1.2328 2.3227 2.3227 2.5388 2.5388 2.6899 2.6899 3.3472 3.3472 3.3794 3.3794 3.5805 3.5805 4.5930 4.5930 4.6223 4.6223 8.3760 8.3760 10.5491 10.5491 12.9624 12.9624 k = 0.0507-0.0764-0.1497 ( 2229 PWs) bands (ev): -11.1864 -11.1864 -10.3908 -10.3908 -0.8393 -0.8393 1.1286 1.1286 1.2314 1.2314 2.2557 2.2557 2.5094 2.5094 2.6757 2.6757 3.3541 3.3541 3.3938 3.3938 3.5902 3.5902 4.5825 4.5825 4.6145 4.6145 8.4361 8.4361 10.6136 10.6136 12.8786 12.8786 k = 0.0564-0.0848-0.1663 ( 2227 PWs) bands (ev): -11.1757 -11.1757 -10.3866 -10.3866 -0.8221 -0.8221 1.1068 1.1068 1.2298 1.2298 2.1841 2.1841 2.4785 2.4785 2.6595 2.6595 3.3601 3.3601 3.4090 3.4090 3.6003 3.6003 4.5724 4.5724 4.6058 4.6058 8.5010 8.5010 10.6836 10.6836 12.7920 12.7920 k = 0.0620-0.0933-0.1829 ( 2231 PWs) bands (ev): -11.1638 -11.1638 -10.3820 -10.3820 -0.8032 -0.8032 1.0834 1.0834 1.2278 1.2278 2.1087 2.1087 2.4460 2.4460 2.6413 2.6413 3.3653 3.3653 3.4244 3.4244 3.6105 3.6105 4.5631 4.5631 4.5962 4.5962 8.5701 8.5701 10.7587 10.7587 12.7038 12.7038 k = 0.0676-0.1018-0.1996 ( 2233 PWs) bands (ev): -11.1510 -11.1510 -10.3770 -10.3770 -0.7827 -0.7827 1.0584 1.0584 1.2254 1.2254 2.0306 2.0306 2.4122 2.4122 2.6209 2.6209 3.3698 3.3698 3.4400 3.4400 3.6207 3.6207 4.5548 4.5548 4.5858 4.5858 8.6428 8.6428 10.8383 10.8383 12.6149 12.6149 k = 0.0733-0.1103-0.2162 ( 2233 PWs) bands (ev): -11.1371 -11.1371 -10.3717 -10.3717 -0.7606 -0.7606 1.0322 1.0322 1.2224 1.2224 1.9503 1.9503 2.3769 2.3769 2.5983 2.5983 3.3737 3.3737 3.4555 3.4555 3.6307 3.6307 4.5477 4.5477 4.5748 4.5748 8.7185 8.7185 10.9218 10.9218 12.5263 12.5263 k = 0.0789-0.1188-0.2328 ( 2241 PWs) bands (ev): -11.1223 -11.1223 -10.3661 -10.3661 -0.7369 -0.7369 1.0048 1.0048 1.2186 1.2186 1.8685 1.8685 2.3404 2.3404 2.5733 2.5733 3.3771 3.3771 3.4707 3.4707 3.6404 3.6404 4.5417 4.5417 4.5635 4.5635 8.7966 8.7966 11.0088 11.0088 12.4388 12.4388 k = 0.0845-0.1273-0.2494 ( 2243 PWs) bands (ev): -11.1066 -11.1066 -10.3602 -10.3602 -0.7117 -0.7117 0.9765 0.9765 1.2137 1.2137 1.7860 1.7860 2.3028 2.3028 2.5460 2.5460 3.3800 3.3800 3.4857 3.4857 3.6498 3.6498 4.5357 4.5357 4.5532 4.5532 8.8764 8.8764 11.0987 11.0987 12.3532 12.3532 k = 0.0902-0.1357-0.2661 ( 2245 PWs) bands (ev): -11.0900 -11.0900 -10.3541 -10.3541 -0.6851 -0.6851 0.9473 0.9473 1.2075 1.2075 1.7035 1.7035 2.2642 2.2642 2.5165 2.5165 3.3827 3.3827 3.5001 3.5001 3.6589 3.6589 4.5270 4.5270 4.5468 4.5468 8.9572 8.9572 11.1911 11.1911 12.2700 12.2700 k = 0.0958-0.1442-0.2827 ( 2245 PWs) bands (ev): -11.0725 -11.0725 -10.3477 -10.3477 -0.6571 -0.6571 0.9176 0.9176 1.1994 1.1994 1.6217 1.6217 2.2247 2.2247 2.4848 2.4848 3.3852 3.3852 3.5140 3.5140 3.6676 3.6676 4.5148 4.5148 4.5453 4.5453 9.0386 9.0386 11.2855 11.2855 12.1898 12.1898 k = 0.1014-0.1527-0.2993 ( 2241 PWs) bands (ev): -11.0542 -11.0542 -10.3412 -10.3412 -0.6278 -0.6278 0.8873 0.8873 1.1886 1.1886 1.5419 1.5419 2.1844 2.1844 2.4511 2.4511 3.3874 3.3874 3.5273 3.5273 3.6760 3.6760 4.5006 4.5006 4.5472 4.5472 9.1197 9.1197 11.3815 11.3815 12.1133 12.1133 k = 0.1071-0.1612-0.3160 ( 2241 PWs) bands (ev): -11.0352 -11.0352 -10.3344 -10.3344 -0.5973 -0.5973 0.8568 0.8568 1.1738 1.1738 1.4657 1.4657 2.1435 2.1435 2.4155 2.4155 3.3895 3.3895 3.5398 3.5398 3.6838 3.6838 4.4853 4.4853 4.5513 4.5513 9.2001 9.2001 11.4787 11.4787 12.0410 12.0410 k = 0.1127-0.1697-0.3326 ( 2233 PWs) bands (ev): -11.0154 -11.0154 -10.3276 -10.3276 -0.5657 -0.5657 0.8260 0.8260 1.1526 1.1526 1.3957 1.3957 2.1021 2.1021 2.3782 2.3782 3.3916 3.3916 3.5516 3.5516 3.6912 3.6912 4.4696 4.4696 4.5575 4.5575 9.2790 9.2790 11.5766 11.5766 11.9735 11.9735 k = 0.1183-0.1782-0.3492 ( 2237 PWs) bands (ev): -10.9949 -10.9949 -10.3207 -10.3207 -0.5331 -0.5331 0.7952 0.7952 1.1215 1.1215 1.3356 1.3356 2.0603 2.0603 2.3394 2.3394 3.3936 3.3936 3.5624 3.5624 3.6981 3.6981 4.4534 4.4534 4.5652 4.5652 9.3559 9.3559 11.6746 11.6746 11.9116 11.9116 k = 0.1240-0.1866-0.3658 ( 2239 PWs) bands (ev): -10.9738 -10.9738 -10.3137 -10.3137 -0.4997 -0.4997 0.7644 0.7644 1.0778 1.0778 1.2885 1.2885 2.0182 2.0182 2.2994 2.2994 3.3956 3.3956 3.5723 3.5723 3.7045 3.7045 4.4371 4.4371 4.5743 4.5743 9.4301 9.4301 11.7696 11.7696 11.8585 11.8585 k = 0.1296-0.1951-0.3825 ( 2239 PWs) bands (ev): -10.9521 -10.9521 -10.3067 -10.3067 -0.4657 -0.4657 0.7338 0.7338 1.0224 1.0224 1.2539 1.2539 1.9760 1.9760 2.2582 2.2582 3.3976 3.3976 3.5813 3.5813 3.7103 3.7103 4.4207 4.4207 4.5846 4.5846 9.5010 9.5010 11.7943 11.7943 11.8818 11.8818 k = 0.1353-0.2036-0.3991 ( 2233 PWs) bands (ev): -10.9299 -10.9299 -10.2997 -10.2997 -0.4312 -0.4312 0.7036 0.7036 0.9593 0.9593 1.2277 1.2277 1.9337 1.9337 2.2161 2.2161 3.3998 3.3998 3.5895 3.5895 3.7158 3.7158 4.4045 4.4045 4.5958 4.5958 9.5680 9.5680 11.7535 11.7535 11.9767 11.9767 k = 0.1409-0.2121-0.4157 ( 2235 PWs) bands (ev): -10.9073 -10.9073 -10.2927 -10.2927 -0.3964 -0.3964 0.6738 0.6738 0.8930 0.8930 1.2062 1.2062 1.8914 1.8914 2.1733 2.1733 3.4020 3.4020 3.5965 3.5965 3.7206 3.7206 4.3886 4.3886 4.6077 4.6077 9.6305 9.6305 11.7163 11.7163 12.0743 12.0743 k = 0.1465-0.2206-0.4324 ( 2235 PWs) bands (ev): -10.8842 -10.8842 -10.2859 -10.2859 -0.3618 -0.3618 0.6446 0.6446 0.8261 0.8261 1.1868 1.1868 1.8493 1.8493 2.1300 2.1300 3.4043 3.4043 3.6026 3.6026 3.7250 3.7250 4.3730 4.3730 4.6201 4.6201 9.6881 9.6881 11.6855 11.6855 12.1717 12.1717 k = 0.1522-0.2291-0.4490 ( 2235 PWs) bands (ev): -10.8608 -10.8608 -10.2791 -10.2791 -0.3276 -0.3276 0.6160 0.6160 0.7607 0.7607 1.1681 1.1681 1.8073 1.8073 2.0863 2.0863 3.4069 3.4069 3.6077 3.6077 3.7289 3.7289 4.3581 4.3581 4.6327 4.6327 9.7403 9.7403 11.6618 11.6618 12.2683 12.2683 k = 0.1578-0.2375-0.4656 ( 2229 PWs) bands (ev): -10.8371 -10.8371 -10.2726 -10.2726 -0.2942 -0.2942 0.5881 0.5881 0.6981 0.6981 1.1493 1.1493 1.7654 1.7654 2.0426 2.0426 3.4096 3.4096 3.6119 3.6119 3.7324 3.7324 4.3438 4.3438 4.6453 4.6453 9.7867 9.7867 11.6452 11.6452 12.3637 12.3637 k = 0.1634-0.2460-0.4823 ( 2231 PWs) bands (ev): -10.8132 -10.8132 -10.2662 -10.2662 -0.2624 -0.2624 0.5607 0.5607 0.6396 0.6396 1.1298 1.1298 1.7239 1.7239 1.9989 1.9989 3.4125 3.4125 3.6149 3.6149 3.7353 3.7353 4.3303 4.3303 4.6576 4.6576 9.8273 9.8273 11.6357 11.6357 12.4575 12.4575 k = 0.1691-0.2545-0.4989 ( 2231 PWs) bands (ev): -10.7891 -10.7891 -10.2600 -10.2600 -0.2328 -0.2328 0.5334 0.5334 0.5867 0.5867 1.1096 1.1096 1.6825 1.6825 1.9555 1.9555 3.4157 3.4157 3.6170 3.6170 3.7379 3.7379 4.3176 4.3176 4.6696 4.6696 9.8620 9.8620 11.6330 11.6330 12.5495 12.5495 k = 0.1747-0.2630-0.5155 ( 2225 PWs) bands (ev): -10.7649 -10.7649 -10.2541 -10.2541 -0.2063 -0.2063 0.5050 0.5050 0.5420 0.5420 1.0884 1.0884 1.6414 1.6414 1.9126 1.9126 3.4190 3.4190 3.6182 3.6182 3.7401 3.7401 4.3060 4.3060 4.6810 4.6810 9.8910 9.8910 11.6366 11.6366 12.6391 12.6391 k = 0.1803-0.2715-0.5321 ( 2225 PWs) bands (ev): -10.7406 -10.7406 -10.2485 -10.2485 -0.1841 -0.1841 0.4742 0.4742 0.5078 0.5078 1.0661 1.0661 1.6004 1.6004 1.8704 1.8704 3.4227 3.4227 3.6184 3.6184 3.7419 3.7419 4.2953 4.2953 4.6916 4.6916 9.9145 9.9145 11.6458 11.6458 12.7259 12.7259 k = 0.1860-0.2800-0.5488 ( 2223 PWs) bands (ev): -10.7164 -10.7164 -10.2432 -10.2432 -0.1671 -0.1671 0.4441 0.4441 0.4824 0.4824 1.0429 1.0429 1.5595 1.5595 1.8292 1.8292 3.4266 3.4266 3.6178 3.6178 3.7434 3.7434 4.2858 4.2858 4.7013 4.7013 9.9331 9.9331 11.6599 11.6599 12.8092 12.8092 k = 0.1916-0.2884-0.5654 ( 2229 PWs) bands (ev): -10.6923 -10.6923 -10.2383 -10.2383 -0.1566 -0.1566 0.4192 0.4192 0.4622 0.4622 1.0188 1.0188 1.5186 1.5186 1.7891 1.7891 3.4307 3.4307 3.6162 3.6162 3.7446 3.7446 4.2773 4.2773 4.7099 4.7099 9.9473 9.9473 11.6778 11.6778 12.8883 12.8883 k = 0.1972-0.2969-0.5820 ( 2241 PWs) bands (ev): -10.6684 -10.6684 -10.2338 -10.2338 -0.1531 -0.1531 0.4011 0.4011 0.4462 0.4462 0.9939 0.9939 1.4777 1.4777 1.7504 1.7504 3.4349 3.4349 3.6140 3.6140 3.7455 3.7455 4.2700 4.2700 4.7173 4.7173 9.9576 9.9576 11.6986 11.6986 12.9624 12.9624 k = 0.2029-0.3054-0.5987 ( 2241 PWs) bands (ev): -10.6446 -10.6446 -10.2297 -10.2297 -0.1565 -0.1565 0.3885 0.3885 0.4354 0.4354 0.9688 0.9688 1.4366 1.4366 1.7132 1.7132 3.4395 3.4395 3.6112 3.6112 3.7462 3.7462 4.2639 4.2639 4.7235 4.7235 9.9648 9.9648 11.7211 11.7211 13.0301 13.0301 k = 0.2085-0.3139-0.6153 ( 2237 PWs) bands (ev): -10.6212 -10.6212 -10.2260 -10.2260 -0.1659 -0.1659 0.3789 0.3789 0.4310 0.4310 0.9438 0.9438 1.3953 1.3953 1.6779 1.6779 3.4442 3.4442 3.6080 3.6080 3.7467 3.7467 4.2588 4.2588 4.7284 4.7284 9.9692 9.9692 11.7443 11.7443 13.0902 13.0902 k = 0.2142-0.3224-0.6319 ( 2237 PWs) bands (ev): -10.5981 -10.5981 -10.2227 -10.2227 -0.1799 -0.1799 0.3698 0.3698 0.4335 0.4335 0.9195 0.9195 1.3538 1.3538 1.6445 1.6445 3.4491 3.4491 3.6045 3.6045 3.7470 3.7470 4.2549 4.2549 4.7317 4.7317 9.9715 9.9715 11.7671 11.7671 13.1410 13.1410 k = 0.2198-0.3309-0.6485 ( 2237 PWs) bands (ev): -10.5754 -10.5754 -10.2200 -10.2200 -0.1969 -0.1969 0.3609 0.3609 0.4407 0.4407 0.8970 0.8970 1.3119 1.3119 1.6132 1.6132 3.4540 3.4540 3.6008 3.6008 3.7471 3.7471 4.2521 4.2521 4.7336 4.7336 9.9722 9.9722 11.7886 11.7886 13.1809 13.1809 k = 0.2254-0.3393-0.6652 ( 2241 PWs) bands (ev): -10.5531 -10.5531 -10.2177 -10.2177 -0.2154 -0.2154 0.3526 0.3526 0.4496 0.4496 0.8774 0.8774 1.2699 1.2699 1.5840 1.5840 3.4589 3.4589 3.5971 3.5971 3.7471 3.7471 4.2502 4.2502 4.7339 4.7339 9.9717 9.9717 11.8079 11.8079 13.2092 13.2092 k = 0.2311-0.3478-0.6818 ( 2245 PWs) bands (ev): -10.5314 -10.5314 -10.2159 -10.2159 -0.2342 -0.2342 0.3453 0.3453 0.4570 0.4570 0.8624 0.8624 1.2276 1.2276 1.5570 1.5570 3.4636 3.4636 3.5935 3.5935 3.7469 3.7469 4.2494 4.2494 4.7327 4.7327 9.9702 9.9702 11.8243 11.8243 13.2263 13.2263 k = 0.2367-0.3563-0.6984 ( 2243 PWs) bands (ev): -10.5103 -10.5103 -10.2147 -10.2147 -0.2522 -0.2522 0.3392 0.3392 0.4599 0.4599 0.8534 0.8534 1.1853 1.1853 1.5323 1.5323 3.4681 3.4681 3.5903 3.5903 3.7467 3.7467 4.2496 4.2496 4.7300 4.7300 9.9682 9.9682 11.8372 11.8372 13.2337 13.2337 k = 0.2423-0.3648-0.7151 ( 2243 PWs) bands (ev): -10.4898 -10.4898 -10.2139 -10.2139 -0.2687 -0.2687 0.3345 0.3345 0.4564 0.4564 0.8519 0.8519 1.1431 1.1431 1.5098 1.5098 3.4722 3.4722 3.5876 3.5876 3.7463 3.7463 4.2507 4.2507 4.7259 4.7259 9.9657 9.9657 11.8461 11.8461 13.2331 13.2331 k = 0.2480-0.3733-0.7317 ( 2241 PWs) bands (ev): -10.4699 -10.4699 -10.2137 -10.2137 -0.2832 -0.2832 0.3309 0.3309 0.4456 0.4456 0.8582 0.8582 1.1011 1.1011 1.4896 1.4896 3.4758 3.4758 3.5856 3.5856 3.7459 3.7459 4.2528 4.2528 4.7202 4.7202 9.9629 9.9629 11.8508 11.8508 13.2257 13.2257 k = 0.2536-0.3818-0.7483 ( 2245 PWs) bands (ev): -10.4508 -10.4508 -10.2141 -10.2141 -0.2953 -0.2953 0.3282 0.3282 0.4278 0.4278 0.8717 0.8717 1.0596 1.0596 1.4714 1.4714 3.4789 3.4789 3.5842 3.5842 3.7453 3.7453 4.2558 4.2558 4.7131 4.7131 9.9599 9.9599 11.8514 11.8514 13.2121 13.2121 k = 0.2592-0.3902-0.7650 ( 2245 PWs) bands (ev): -10.4324 -10.4324 -10.2150 -10.2150 -0.3046 -0.3046 0.3257 0.3257 0.4049 0.4049 0.8907 0.8907 1.0189 1.0189 1.4555 1.4555 3.4813 3.4813 3.5836 3.5836 3.7448 3.7448 4.2598 4.2598 4.7047 4.7047 9.9568 9.9568 11.8480 11.8480 13.1926 13.1926 k = 0.2649-0.3987-0.7816 ( 2247 PWs) bands (ev): -10.4149 -10.4149 -10.2164 -10.2164 -0.3111 -0.3111 0.3215 0.3215 0.3800 0.3800 0.9136 0.9136 0.9797 0.9797 1.4416 1.4416 3.4830 3.4830 3.5837 3.5837 3.7441 3.7441 4.2647 4.2647 4.6950 4.6950 9.9534 9.9534 11.8409 11.8409 13.1674 13.1674 k = 0.2705-0.4072-0.7982 ( 2247 PWs) bands (ev): -10.3981 -10.3981 -10.2183 -10.2183 -0.3147 -0.3147 0.3098 0.3098 0.3597 0.3597 0.9300 0.9300 0.9511 0.9511 1.4298 1.4298 3.4842 3.4842 3.5845 3.5845 3.7434 3.7434 4.2707 4.2707 4.6842 4.6842 9.9498 9.9498 11.8307 11.8307 13.1365 13.1365 k = 0.2761-0.4157-0.8148 ( 2241 PWs) bands (ev): -10.3821 -10.3821 -10.2207 -10.2207 -0.3154 -0.3154 0.2851 0.2851 0.3504 0.3504 0.9006 0.9006 0.9718 0.9718 1.4199 1.4199 3.4848 3.4848 3.5859 3.5859 3.7428 3.7428 4.2776 4.2776 4.6724 4.6724 9.9457 9.9457 11.8180 11.8180 13.0998 13.0998 k = 0.2818-0.4242-0.8315 ( 2239 PWs) bands (ev): -10.3671 -10.3671 -10.2236 -10.2236 -0.3133 -0.3133 0.2522 0.2522 0.3481 0.3481 0.8663 0.8663 1.0004 1.0004 1.4120 1.4120 3.4850 3.4850 3.5877 3.5877 3.7421 3.7421 4.2855 4.2855 4.6596 4.6596 9.9411 9.9411 11.8036 11.8036 13.0574 13.0574 k = 0.2874-0.4327-0.8481 ( 2241 PWs) bands (ev): -10.3529 -10.3529 -10.2270 -10.2270 -0.3087 -0.3087 0.2164 0.2164 0.3476 0.3476 0.8343 0.8343 1.0298 1.0298 1.4061 1.4061 3.4849 3.4849 3.5895 3.5895 3.7412 3.7412 4.2944 4.2944 4.6461 4.6461 9.9358 9.9358 11.7882 11.7882 13.0095 13.0095 k = 0.2931-0.4411-0.8647 ( 2245 PWs) bands (ev): -10.3395 -10.3395 -10.2309 -10.2309 -0.3020 -0.3020 0.1800 0.1800 0.3468 0.3468 0.8056 0.8056 1.0592 1.0592 1.4019 1.4019 3.4846 3.4846 3.5913 3.5913 3.7404 3.7404 4.3044 4.3044 4.6319 4.6319 9.9295 9.9295 11.7726 11.7726 12.9562 12.9562 k = 0.2987-0.4496-0.8814 ( 2243 PWs) bands (ev): -10.3271 -10.3271 -10.2352 -10.2352 -0.2941 -0.2941 0.1447 0.1447 0.3444 0.3444 0.7810 0.7810 1.0881 1.0881 1.3996 1.3996 3.4842 3.4842 3.5931 3.5931 3.7395 3.7395 4.3154 4.3154 4.6174 4.6174 9.9219 9.9219 11.7576 11.7576 12.8980 12.8980 k = 0.3043-0.4581-0.8980 ( 2241 PWs) bands (ev): -10.3156 -10.3156 -10.2399 -10.2399 -0.2859 -0.2859 0.1122 0.1122 0.3395 0.3395 0.7612 0.7612 1.1163 1.1163 1.3991 1.3991 3.4837 3.4837 3.5945 3.5945 3.7384 3.7384 4.3274 4.3274 4.6026 4.6026 9.9128 9.9128 11.7439 11.7439 12.8351 12.8351 k = 0.3100-0.4666-0.9146 ( 2245 PWs) bands (ev): -10.3049 -10.3049 -10.2451 -10.2451 -0.2792 -0.2792 0.0843 0.0843 0.3312 0.3312 0.7468 0.7468 1.1434 1.1434 1.4003 1.4003 3.4832 3.4832 3.5955 3.5955 3.7372 3.7372 4.3404 4.3404 4.5877 4.5877 9.9019 9.9019 11.7324 11.7324 12.7679 12.7679 k = 0.3156-0.4751-0.9312 ( 2245 PWs) bands (ev): -10.2952 -10.2952 -10.2506 -10.2506 -0.2762 -0.2762 0.0636 0.0636 0.3192 0.3192 0.7383 0.7383 1.1694 1.1694 1.4031 1.4031 3.4826 3.4826 3.5961 3.5961 3.7360 3.7360 4.3544 4.3544 4.5730 4.5730 9.8888 9.8888 11.7236 11.7236 12.6968 12.6968 k = 0.3212-0.4836-0.9479 ( 2243 PWs) bands (ev): -10.2863 -10.2863 -10.2564 -10.2564 -0.2793 -0.2793 0.0527 0.0527 0.3034 0.3034 0.7356 0.7356 1.1941 1.1941 1.4076 1.4076 3.4820 3.4820 3.5963 3.5963 3.7346 3.7346 4.3693 4.3693 4.5586 4.5586 9.8733 9.8733 11.7182 11.7182 12.6222 12.6222 k = 0.3269-0.4920-0.9645 ( 2241 PWs) bands (ev): -10.2782 -10.2782 -10.2625 -10.2625 -0.2903 -0.2903 0.0532 0.0532 0.2841 0.2841 0.7382 0.7382 1.2175 1.2175 1.4136 1.4136 3.4813 3.4813 3.5959 3.5959 3.7330 3.7330 4.3851 4.3851 4.5447 4.5447 9.8551 9.8551 11.7167 11.7167 12.5445 12.5445 k = 0.3325-0.5005-0.9811 ( 2241 PWs) bands (ev): -10.2711 -10.2711 -10.2687 -10.2687 -0.3094 -0.3094 0.0654 0.0654 0.2621 0.2621 0.7455 0.7455 1.2394 1.2394 1.4210 1.4210 3.4805 3.4805 3.5951 3.5951 3.7313 3.7313 4.4017 4.4017 4.5315 4.5315 9.8340 9.8340 11.7195 11.7195 12.4639 12.4639 k = 0.3381-0.5090-0.9978 ( 2239 PWs) bands (ev): -10.2756 -10.2756 -10.2644 -10.2644 -0.3350 -0.3350 0.0875 0.0875 0.2382 0.2382 0.7568 0.7568 1.2599 1.2599 1.4298 1.4298 3.4794 3.4794 3.5938 3.5938 3.7293 3.7293 4.4190 4.4190 4.5194 4.5194 9.8098 9.8098 11.7271 11.7271 12.3809 12.3809 k = 0.3438-0.5175-1.0144 ( 2241 PWs) bands (ev): -10.2825 -10.2825 -10.2588 -10.2588 -0.3654 -0.3654 0.1169 0.1169 0.2139 0.2139 0.7712 0.7712 1.2789 1.2789 1.4397 1.4397 3.4779 3.4779 3.5921 3.5921 3.7272 3.7272 4.4367 4.4367 4.5084 4.5084 9.7823 9.7823 11.7395 11.7395 12.2957 12.2957 k = 0.6562-0.3666-0.9219 ( 2241 PWs) bands (ev): -10.2825 -10.2825 -10.2588 -10.2588 -0.3654 -0.3654 0.1169 0.1169 0.2138 0.2138 0.7713 0.7713 1.2788 1.2788 1.4397 1.4397 3.4779 3.4779 3.5921 3.5921 3.7272 3.7272 4.4366 4.4366 4.5086 4.5086 9.7823 9.7823 11.7395 11.7395 12.2957 12.2957 k = 0.6506-0.3481-0.9219 ( 2249 PWs) bands (ev): -10.2894 -10.2894 -10.2538 -10.2538 -0.3985 -0.3985 0.1457 0.1457 0.1959 0.1959 0.7880 0.7880 1.2962 1.2962 1.4505 1.4505 3.4760 3.4760 3.5900 3.5900 3.7248 3.7248 4.4544 4.4544 4.4993 4.4993 9.7518 9.7518 11.7567 11.7567 12.2095 12.2095 k = 0.6451-0.3296-0.9219 ( 2249 PWs) bands (ev): -10.2965 -10.2965 -10.2496 -10.2496 -0.4334 -0.4334 0.1438 0.1438 0.2133 0.2133 0.8068 0.8068 1.3122 1.3122 1.4623 1.4623 3.4734 3.4734 3.5877 3.5877 3.7224 3.7224 4.4711 4.4711 4.4930 4.4930 9.7182 9.7182 11.7789 11.7789 12.1218 12.1218 k = 0.6395-0.3111-0.9219 ( 2249 PWs) bands (ev): -10.3037 -10.3037 -10.2460 -10.2460 -0.4693 -0.4693 0.1203 0.1203 0.2566 0.2566 0.8271 0.8271 1.3268 1.3268 1.4747 1.4747 3.4701 3.4701 3.5853 3.5853 3.7199 3.7199 4.4785 4.4785 4.4981 4.4981 9.6813 9.6813 11.8057 11.8057 12.0330 12.0330 k = 0.6339-0.2926-0.9219 ( 2253 PWs) bands (ev): -10.3109 -10.3109 -10.2430 -10.2430 -0.5054 -0.5054 0.0936 0.0936 0.3070 0.3070 0.8486 0.8486 1.3401 1.3401 1.4877 1.4877 3.4660 3.4660 3.5828 3.5828 3.7173 3.7173 4.4759 4.4759 4.5149 4.5149 9.6415 9.6415 11.8362 11.8362 11.9440 11.9440 k = 0.6283-0.2741-0.9219 ( 2253 PWs) bands (ev): -10.3182 -10.3182 -10.2406 -10.2406 -0.5414 -0.5414 0.0664 0.0664 0.3615 0.3615 0.8709 0.8709 1.3522 1.3522 1.5009 1.5009 3.4608 3.4608 3.5803 3.5803 3.7147 3.7147 4.4734 4.4734 4.5337 4.5337 9.5988 9.5988 11.8416 11.8416 11.8837 11.8837 k = 0.6227-0.2557-0.9219 ( 2253 PWs) bands (ev): -10.3254 -10.3254 -10.2386 -10.2386 -0.5769 -0.5769 0.0393 0.0393 0.4190 0.4190 0.8938 0.8938 1.3631 1.3631 1.5143 1.5143 3.4546 3.4546 3.5778 3.5778 3.7122 3.7122 4.4725 4.4725 4.5528 4.5528 9.5534 9.5534 11.7564 11.7564 11.9175 11.9175 k = 0.6172-0.2372-0.9219 ( 2245 PWs) bands (ev): -10.3327 -10.3327 -10.2372 -10.2372 -0.6118 -0.6118 0.0127 0.0127 0.4791 0.4791 0.9172 0.9172 1.3729 1.3729 1.5276 1.5276 3.4473 3.4473 3.5754 3.5754 3.7098 3.7098 4.4736 4.4736 4.5719 4.5719 9.5057 9.5057 11.6650 11.6650 11.9607 11.9607 k = 0.6116-0.2187-0.9219 ( 2242 PWs) bands (ev): -10.3398 -10.3398 -10.2362 -10.2362 -0.6457 -0.6457 -0.0133 -0.0133 0.5412 0.5412 0.9408 0.9408 1.3816 1.3816 1.5405 1.5405 3.4387 3.4387 3.5731 3.5731 3.7076 3.7076 4.4766 4.4766 4.5908 4.5908 9.4559 9.4559 11.5730 11.5730 12.0073 12.0073 k = 0.6060-0.2002-0.9219 ( 2244 PWs) bands (ev): -10.3468 -10.3468 -10.2355 -10.2355 -0.6786 -0.6786 -0.0384 -0.0384 0.6049 0.6049 0.9646 0.9646 1.3893 1.3893 1.5529 1.5529 3.4290 3.4290 3.5708 3.5708 3.7056 3.7056 4.4816 4.4816 4.6093 4.6093 9.4043 9.4043 11.4811 11.4811 12.0562 12.0562 k = 0.6004-0.1817-0.9219 ( 2244 PWs) bands (ev): -10.3537 -10.3537 -10.2352 -10.2352 -0.7103 -0.7103 -0.0626 -0.0626 0.6700 0.6700 0.9885 0.9885 1.3961 1.3961 1.5645 1.5645 3.4180 3.4180 3.5687 3.5687 3.7039 3.7039 4.4886 4.4886 4.6275 4.6275 9.3515 9.3515 11.3897 11.3897 12.1064 12.1064 k = 0.5948-0.1633-0.9219 ( 2244 PWs) bands (ev): -10.3604 -10.3604 -10.2352 -10.2352 -0.7407 -0.7407 -0.0859 -0.0859 0.7359 0.7359 1.0123 1.0123 1.4021 1.4021 1.5752 1.5752 3.4059 3.4059 3.5666 3.5666 3.7025 3.7025 4.4975 4.4975 4.6450 4.6450 9.2976 9.2976 11.2991 11.2991 12.1566 12.1566 k = 0.5893-0.1448-0.9219 ( 2242 PWs) bands (ev): -10.3669 -10.3669 -10.2355 -10.2355 -0.7697 -0.7697 -0.1080 -0.1080 0.8023 0.8023 1.0360 1.0360 1.4073 1.4073 1.5848 1.5848 3.3928 3.3928 3.5646 3.5646 3.7014 3.7014 4.5082 4.5082 4.6620 4.6620 9.2432 9.2432 11.2099 11.2099 12.2053 12.2053 k = 0.5837-0.1263-0.9219 ( 2244 PWs) bands (ev): -10.3731 -10.3731 -10.2359 -10.2359 -0.7973 -0.7973 -0.1291 -0.1291 0.8687 0.8687 1.0595 1.0595 1.4118 1.4118 1.5932 1.5932 3.3786 3.3786 3.5626 3.5626 3.7006 3.7006 4.5205 4.5205 4.6782 4.6782 9.1888 9.1888 11.1224 11.1224 12.2508 12.2508 k = 0.5781-0.1078-0.9219 ( 2246 PWs) bands (ev): -10.3791 -10.3791 -10.2366 -10.2366 -0.8234 -0.8234 -0.1490 -0.1490 0.9348 0.9348 1.0827 1.0827 1.4157 1.4157 1.6003 1.6003 3.3635 3.3635 3.5608 3.5608 3.7001 3.7001 4.5342 4.5342 4.6936 4.6936 9.1346 9.1346 11.0371 11.0371 12.2908 12.2908 k = 0.5725-0.0893-0.9219 ( 2242 PWs) bands (ev): -10.3848 -10.3848 -10.2374 -10.2374 -0.8479 -0.8479 -0.1676 -0.1676 1.0000 1.0000 1.1056 1.1056 1.4190 1.4190 1.6059 1.6059 3.3477 3.3477 3.5590 3.5590 3.6998 3.6998 4.5493 4.5493 4.7082 4.7082 9.0814 9.0814 10.9545 10.9545 12.3232 12.3232 k = 0.5670-0.0708-0.9219 ( 2240 PWs) bands (ev): -10.3902 -10.3902 -10.2383 -10.2383 -0.8707 -0.8707 -0.1850 -0.1850 1.0637 1.0637 1.1282 1.1282 1.4218 1.4218 1.6102 1.6102 3.3312 3.3312 3.5574 3.5574 3.6999 3.6999 4.5652 4.5652 4.7219 4.7219 9.0294 9.0294 10.8750 10.8750 12.3465 12.3465 k = 0.5614-0.0524-0.9219 ( 2246 PWs) bands (ev): -10.3953 -10.3953 -10.2392 -10.2392 -0.8919 -0.8919 -0.2012 -0.2012 1.1248 1.1248 1.1510 1.1510 1.4241 1.4241 1.6130 1.6130 3.3141 3.3141 3.5559 3.5559 3.7000 3.7000 4.5818 4.5818 4.7346 4.7346 8.9793 8.9793 10.7992 10.7992 12.3598 12.3598 k = 0.5558-0.0339-0.9219 ( 2248 PWs) bands (ev): -10.3999 -10.3999 -10.2402 -10.2402 -0.9113 -0.9113 -0.2160 -0.2160 1.1682 1.1682 1.1884 1.1884 1.4261 1.4261 1.6146 1.6146 3.2968 3.2968 3.5546 3.5546 3.7004 3.7004 4.5987 4.5987 4.7462 4.7462 8.9315 8.9315 10.7277 10.7277 12.3640 12.3640 k = 0.5502-0.0154-0.9219 ( 2248 PWs) bands (ev): -10.4042 -10.4042 -10.2412 -10.2412 -0.9290 -0.9290 -0.2294 -0.2294 1.1900 1.1900 1.2435 1.2435 1.4278 1.4278 1.6150 1.6150 3.2795 3.2795 3.5534 3.5534 3.7008 3.7008 4.6155 4.6155 4.7569 4.7569 8.8865 8.8865 10.6608 10.6608 12.3608 12.3608 k = 0.5446 0.0031-0.9219 ( 2246 PWs) bands (ev): -10.4081 -10.4081 -10.2421 -10.2421 -0.9450 -0.9450 -0.2415 -0.2415 1.2096 1.2096 1.2961 1.2961 1.4292 1.4292 1.6144 1.6144 3.2625 3.2625 3.5523 3.5523 3.7014 3.7014 4.6319 4.6319 4.7665 4.7665 8.8448 8.8448 10.5993 10.5993 12.3524 12.3524 k = 0.5391 0.0216-0.9219 ( 2246 PWs) bands (ev): -10.4116 -10.4116 -10.2430 -10.2430 -0.9591 -0.9591 -0.2523 -0.2523 1.2279 1.2279 1.3445 1.3445 1.4303 1.4303 1.6131 1.6131 3.2461 3.2461 3.5514 3.5514 3.7020 3.7020 4.6474 4.6474 4.7750 4.7750 8.8067 8.8067 10.5436 10.5436 12.3410 12.3410 k = 0.5335 0.0401-0.9219 ( 2246 PWs) bands (ev): -10.4147 -10.4147 -10.2438 -10.2438 -0.9713 -0.9713 -0.2616 -0.2616 1.2446 1.2446 1.3877 1.3877 1.4313 1.4313 1.6115 1.6115 3.2308 3.2308 3.5506 3.5506 3.7025 3.7025 4.6619 4.6619 4.7825 4.7825 8.7729 8.7729 10.4941 10.4941 12.3284 12.3284 k = 0.5279 0.0585-0.9219 ( 2240 PWs) bands (ev): -10.4173 -10.4173 -10.2446 -10.2446 -0.9818 -0.9818 -0.2695 -0.2695 1.2597 1.2597 1.4245 1.4245 1.4325 1.4325 1.6099 1.6099 3.2168 3.2168 3.5500 3.5500 3.7031 3.7031 4.6748 4.6748 4.7888 4.7888 8.7435 8.7435 10.4514 10.4514 12.3159 12.3159 k = 0.5223 0.0770-0.9219 ( 2238 PWs) bands (ev): -10.4194 -10.4194 -10.2452 -10.2452 -0.9903 -0.9903 -0.2760 -0.2760 1.2727 1.2727 1.4325 1.4325 1.4557 1.4557 1.6089 1.6089 3.2046 3.2046 3.5495 3.5495 3.7036 3.7036 4.6858 4.6858 4.7940 4.7940 8.7190 8.7190 10.4159 10.4159 12.3047 12.3047 k = 0.5167 0.0955-0.9219 ( 2234 PWs) bands (ev): -10.4211 -10.4211 -10.2457 -10.2457 -0.9970 -0.9970 -0.2810 -0.2810 1.2833 1.2833 1.4330 1.4330 1.4789 1.4789 1.6088 1.6088 3.1947 3.1947 3.5492 3.5492 3.7039 3.7039 4.6948 4.6948 4.7980 4.7980 8.6997 8.6997 10.3878 10.3878 12.2953 12.2953 k = 0.5112 0.1140-0.9219 ( 2224 PWs) bands (ev): -10.4223 -10.4223 -10.2461 -10.2461 -1.0017 -1.0017 -0.2847 -0.2847 1.2913 1.2913 1.4334 1.4334 1.4949 1.4949 1.6094 1.6094 3.1873 3.1873 3.5490 3.5490 3.7042 3.7042 4.7014 4.7014 4.8009 4.8009 8.6857 8.6857 10.3676 10.3676 12.2883 12.2883 k = 0.5056 0.1325-0.9219 ( 2214 PWs) bands (ev): -10.4230 -10.4230 -10.2463 -10.2463 -1.0046 -1.0046 -0.2868 -0.2868 1.2962 1.2962 1.4337 1.4337 1.5039 1.5039 1.6103 1.6103 3.1828 3.1828 3.5490 3.5490 3.7045 3.7045 4.7054 4.7054 4.8027 4.8027 8.6772 8.6772 10.3554 10.3554 12.2840 12.2840 k = 0.5000 0.1509-0.9219 ( 2210 PWs) bands (ev): -10.4232 -10.4232 -10.2463 -10.2463 -1.0055 -1.0055 -0.2876 -0.2876 1.2979 1.2979 1.4338 1.4338 1.5068 1.5068 1.6107 1.6107 3.1813 3.1813 3.5489 3.5489 3.7045 3.7045 4.7068 4.7068 4.8033 4.8033 8.6744 8.6744 10.3513 10.3513 12.2825 12.2825 k = 0.5000 0.1509-0.9219 ( 2210 PWs) bands (ev): -10.4232 -10.4232 -10.2463 -10.2463 -1.0055 -1.0055 -0.2876 -0.2876 1.2979 1.2979 1.4338 1.4338 1.5068 1.5068 1.6107 1.6107 3.1813 3.1813 3.5489 3.5489 3.7045 3.7045 4.7068 4.7068 4.8033 4.8033 8.6744 8.6744 10.3513 10.3513 12.2825 12.2825 k = 0.5156 0.1557-0.9127 ( 2210 PWs) bands (ev): -10.4230 -10.4230 -10.2467 -10.2467 -1.0048 -1.0048 -0.2868 -0.2868 1.2973 1.2973 1.4327 1.4327 1.5073 1.5073 1.6105 1.6105 3.1815 3.1815 3.5489 3.5489 3.7046 3.7046 4.7064 4.7064 4.8020 4.8020 8.6764 8.6764 10.3548 10.3548 12.2839 12.2839 k = 0.5312 0.1604-0.9035 ( 2222 PWs) bands (ev): -10.4223 -10.4223 -10.2478 -10.2478 -1.0027 -1.0027 -0.2846 -0.2846 1.2958 1.2958 1.4292 1.4292 1.5087 1.5087 1.6097 1.6097 3.1821 3.1821 3.5488 3.5488 3.7046 3.7046 4.7052 4.7052 4.7978 4.7978 8.6825 8.6825 10.3654 10.3654 12.2882 12.2882 k = 0.5469 0.1651-0.8942 ( 2226 PWs) bands (ev): -10.4212 -10.4212 -10.2496 -10.2496 -0.9992 -0.9992 -0.2810 -0.2810 1.2933 1.2933 1.4236 1.4236 1.5108 1.5108 1.6085 1.6085 3.1830 3.1830 3.5488 3.5488 3.7048 3.7048 4.7032 4.7032 4.7912 4.7912 8.6926 8.6926 10.3829 10.3829 12.2952 12.2952 k = 0.5625 0.1698-0.8850 ( 2234 PWs) bands (ev): -10.4197 -10.4197 -10.2522 -10.2522 -0.9943 -0.9943 -0.2760 -0.2760 1.2899 1.2899 1.4157 1.4157 1.5134 1.5134 1.6071 1.6071 3.1842 3.1842 3.5488 3.5488 3.7051 3.7051 4.7004 4.7004 4.7821 4.7821 8.7066 8.7066 10.4070 10.4070 12.3051 12.3051 k = 0.5781 0.1745-0.8757 ( 2237 PWs) bands (ev): -10.4177 -10.4177 -10.2554 -10.2554 -0.9879 -0.9879 -0.2696 -0.2696 1.2857 1.2857 1.4056 1.4056 1.5161 1.5161 1.6058 1.6058 3.1859 3.1859 3.5489 3.5489 3.7056 3.7056 4.6968 4.6968 4.7707 4.7707 8.7245 8.7245 10.4376 10.4376 12.3177 12.3177 k = 0.5937 0.1792-0.8665 ( 2238 PWs) bands (ev): -10.4153 -10.4153 -10.2593 -10.2593 -0.9802 -0.9802 -0.2618 -0.2618 1.2810 1.2810 1.3935 1.3935 1.5184 1.5184 1.6049 1.6049 3.1878 3.1878 3.5489 3.5489 3.7062 3.7062 4.6925 4.6925 4.7574 4.7574 8.7462 8.7462 10.4743 10.4743 12.3331 12.3331 k = 0.6094 0.1840-0.8572 ( 2238 PWs) bands (ev): -10.4125 -10.4125 -10.2639 -10.2639 -0.9712 -0.9712 -0.2528 -0.2528 1.2757 1.2757 1.3793 1.3793 1.5199 1.5199 1.6049 1.6049 3.1901 3.1901 3.5490 3.5490 3.7068 3.7068 4.6875 4.6875 4.7422 4.7422 8.7716 8.7716 10.5166 10.5166 12.3512 12.3512 k = 0.6250 0.1887-0.8480 ( 2245 PWs) bands (ev): -10.4093 -10.4093 -10.2692 -10.2692 -0.9608 -0.9608 -0.2426 -0.2426 1.2699 1.2699 1.3630 1.3630 1.5200 1.5200 1.6062 1.6062 3.1926 3.1926 3.5490 3.5490 3.7076 3.7076 4.6816 4.6816 4.7258 4.7258 8.8004 8.8004 10.5640 10.5640 12.3720 12.3720 k = 0.6406 0.1934-0.8387 ( 2240 PWs) bands (ev): -10.4058 -10.4058 -10.2750 -10.2750 -0.9490 -0.9490 -0.2312 -0.2312 1.2638 1.2638 1.3448 1.3448 1.5185 1.5185 1.6091 1.6091 3.1955 3.1955 3.5492 3.5492 3.7085 3.7085 4.6748 4.6748 4.7085 4.7085 8.8326 8.8326 10.6160 10.6160 12.3954 12.3954 k = 0.6562 0.1981-0.8295 ( 2243 PWs) bands (ev): -10.4019 -10.4019 -10.2815 -10.2815 -0.9360 -0.9360 -0.2188 -0.2188 1.2572 1.2572 1.3248 1.3248 1.5153 1.5153 1.6136 1.6136 3.1985 3.1985 3.5494 3.5494 3.7094 3.7094 4.6664 4.6664 4.6914 4.6914 8.8679 8.8679 10.6718 10.6718 12.4214 12.4214 k = 0.6562 0.1981-0.8295 ( 2243 PWs) bands (ev): -10.4019 -10.4019 -10.2815 -10.2815 -0.9360 -0.9360 -0.2188 -0.2188 1.2572 1.2572 1.3248 1.3248 1.5153 1.5153 1.6136 1.6136 3.1985 3.1985 3.5494 3.5494 3.7094 3.7094 4.6664 4.6664 4.6914 4.6914 8.8679 8.8679 10.6718 10.6718 12.4214 12.4214 k = 0.6530 0.1971-0.8103 ( 2240 PWs) bands (ev): -10.4018 -10.4018 -10.2894 -10.2894 -0.9274 -0.9274 -0.2140 -0.2140 1.2627 1.2627 1.3254 1.3254 1.5267 1.5267 1.6173 1.6173 3.1981 3.1981 3.5504 3.5504 3.7108 3.7108 4.6616 4.6616 4.6817 4.6817 8.8766 8.8766 10.6963 10.6963 12.4238 12.4238 k = 0.6497 0.1961-0.7911 ( 2236 PWs) bands (ev): -10.4035 -10.4035 -10.2978 -10.2978 -0.9149 -0.9149 -0.2077 -0.2077 1.2680 1.2680 1.3240 1.3240 1.5379 1.5379 1.6240 1.6240 3.1983 3.1983 3.5517 3.5517 3.7124 3.7124 4.6509 4.6509 4.6765 4.6765 8.8892 8.8892 10.7230 10.7230 12.4289 12.4289 k = 0.6465 0.1952-0.7719 ( 2240 PWs) bands (ev): -10.4069 -10.4069 -10.3063 -10.3063 -0.8987 -0.8987 -0.2000 -0.2000 1.2728 1.2728 1.3215 1.3215 1.5482 1.5482 1.6339 1.6339 3.1990 3.1990 3.5532 3.5532 3.7144 3.7144 4.6360 4.6360 4.6740 4.6740 8.9059 8.9059 10.7519 10.7519 12.4367 12.4367 k = 0.6432 0.1942-0.7527 ( 2233 PWs) bands (ev): -10.4120 -10.4120 -10.3151 -10.3151 -0.8787 -0.8787 -0.1907 -0.1907 1.2770 1.2770 1.3184 1.3184 1.5576 1.5576 1.6467 1.6467 3.2003 3.2003 3.5550 3.5550 3.7167 3.7167 4.6190 4.6190 4.6724 4.6724 8.9264 8.9264 10.7830 10.7830 12.4471 12.4471 k = 0.6400 0.1932-0.7335 ( 2233 PWs) bands (ev): -10.4189 -10.4189 -10.3239 -10.3239 -0.8551 -0.8551 -0.1800 -0.1800 1.2799 1.2799 1.3155 1.3155 1.5665 1.5665 1.6617 1.6617 3.2020 3.2020 3.5569 3.5569 3.7193 3.7193 4.6008 4.6008 4.6710 4.6710 8.9508 8.9508 10.8161 10.8161 12.4602 12.4602 k = 0.6367 0.1922-0.7143 ( 2231 PWs) bands (ev): -10.4275 -10.4275 -10.3328 -10.3328 -0.8280 -0.8280 -0.1677 -0.1677 1.2811 1.2811 1.3134 1.3134 1.5753 1.5753 1.6784 1.6784 3.2043 3.2043 3.5590 3.5590 3.7221 3.7221 4.5817 4.5817 4.6695 4.6695 8.9788 8.9788 10.8513 10.8513 12.4759 12.4759 k = 0.6334 0.1912-0.6951 ( 2229 PWs) bands (ev): -10.4377 -10.4377 -10.3418 -10.3418 -0.7977 -0.7977 -0.1540 -0.1540 1.2799 1.2799 1.3129 1.3129 1.5846 1.5846 1.6960 1.6960 3.2070 3.2070 3.5613 3.5613 3.7252 3.7252 4.5618 4.5618 4.6679 4.6679 9.0104 9.0104 10.8883 10.8883 12.4941 12.4941 k = 0.6302 0.1902-0.6758 ( 2227 PWs) bands (ev): -10.4494 -10.4494 -10.3509 -10.3509 -0.7643 -0.7643 -0.1390 -0.1390 1.2766 1.2766 1.3139 1.3139 1.5948 1.5948 1.7143 1.7143 3.2102 3.2102 3.5635 3.5635 3.7284 3.7284 4.5415 4.5415 4.6662 4.6662 9.0452 9.0452 10.9271 10.9271 12.5148 12.5148 k = 0.6269 0.1893-0.6566 ( 2231 PWs) bands (ev): -10.4625 -10.4625 -10.3602 -10.3602 -0.7280 -0.7280 -0.1225 -0.1225 1.2719 1.2719 1.3155 1.3155 1.6062 1.6062 1.7329 1.7329 3.2138 3.2138 3.5659 3.5659 3.7318 3.7318 4.5208 4.5208 4.6644 4.6644 9.0830 9.0830 10.9676 10.9676 12.5378 12.5378 k = 0.6237 0.1883-0.6374 ( 2225 PWs) bands (ev): -10.4768 -10.4768 -10.3696 -10.3696 -0.6890 -0.6890 -0.1046 -0.1046 1.2665 1.2665 1.3176 1.3176 1.6188 1.6188 1.7516 1.7516 3.2178 3.2178 3.5683 3.5683 3.7354 3.7354 4.4999 4.4999 4.6625 4.6625 9.1236 9.1236 11.0096 11.0096 12.5631 12.5631 k = 0.6204 0.1873-0.6182 ( 2231 PWs) bands (ev): -10.4921 -10.4921 -10.3793 -10.3793 -0.6476 -0.6476 -0.0855 -0.0855 1.2608 1.2608 1.3194 1.3194 1.6328 1.6328 1.7702 1.7702 3.2221 3.2221 3.5706 3.5706 3.7391 3.7391 4.4790 4.4790 4.6604 4.6604 9.1666 9.1666 11.0529 11.0529 12.5904 12.5904 k = 0.6172 0.1863-0.5990 ( 2235 PWs) bands (ev): -10.5084 -10.5084 -10.3893 -10.3893 -0.6042 -0.6042 -0.0651 -0.0651 1.2553 1.2553 1.3212 1.3212 1.6481 1.6481 1.7886 1.7886 3.2268 3.2268 3.5728 3.5728 3.7427 3.7427 4.4584 4.4584 4.6584 4.6584 9.2117 9.2117 11.0975 11.0975 12.6195 12.6195 k = 0.6139 0.1853-0.5798 ( 2231 PWs) bands (ev): -10.5254 -10.5254 -10.3995 -10.3995 -0.5589 -0.5589 -0.0435 -0.0435 1.2504 1.2504 1.3226 1.3226 1.6649 1.6649 1.8067 1.8067 3.2318 3.2318 3.5748 3.5748 3.7465 3.7465 4.4381 4.4381 4.6564 4.6564 9.2584 9.2584 11.1430 11.1430 12.6501 12.6501 k = 0.6107 0.1843-0.5606 ( 2232 PWs) bands (ev): -10.5430 -10.5430 -10.4101 -10.4101 -0.5122 -0.5122 -0.0207 -0.0207 1.2464 1.2464 1.3237 1.3237 1.6829 1.6829 1.8242 1.8242 3.2370 3.2370 3.5766 3.5766 3.7503 3.7503 4.4184 4.4184 4.6545 4.6545 9.3063 9.3063 11.1894 11.1894 12.6817 12.6817 k = 0.6074 0.1834-0.5414 ( 2231 PWs) bands (ev): -10.5612 -10.5612 -10.4210 -10.4210 -0.4644 -0.4644 0.0032 0.0032 1.2437 1.2437 1.3244 1.3244 1.7022 1.7022 1.8411 1.8411 3.2425 3.2425 3.5781 3.5781 3.7541 3.7541 4.3996 4.3996 4.6526 4.6526 9.3549 9.3549 11.2362 11.2362 12.7139 12.7139 k = 0.6041 0.1824-0.5222 ( 2229 PWs) bands (ev): -10.5799 -10.5799 -10.4321 -10.4321 -0.4161 -0.4161 0.0283 0.0283 1.2426 1.2426 1.3249 1.3249 1.7226 1.7226 1.8572 1.8572 3.2481 3.2481 3.5793 3.5793 3.7579 3.7579 4.3817 4.3817 4.6509 4.6509 9.4036 9.4036 11.2833 11.2833 12.7458 12.7458 k = 0.6009 0.1814-0.5030 ( 2229 PWs) bands (ev): -10.5988 -10.5988 -10.4435 -10.4435 -0.3677 -0.3677 0.0544 0.0544 1.2436 1.2436 1.3251 1.3251 1.7440 1.7440 1.8723 1.8723 3.2539 3.2539 3.5801 3.5801 3.7616 3.7616 4.3650 4.3650 4.6493 4.6493 9.4519 9.4519 11.3303 11.3303 12.7765 12.7765 k = 0.5976 0.1804-0.4838 ( 2227 PWs) bands (ev): -10.6180 -10.6180 -10.4551 -10.4551 -0.3198 -0.3198 0.0817 0.0817 1.2471 1.2471 1.3251 1.3251 1.7663 1.7663 1.8865 1.8865 3.2598 3.2598 3.5804 3.5804 3.7652 3.7652 4.3497 4.3497 4.6480 4.6480 9.4990 9.4990 11.3766 11.3766 12.8046 12.8046 k = 0.5944 0.1794-0.4646 ( 2229 PWs) bands (ev): -10.6374 -10.6374 -10.4668 -10.4668 -0.2729 -0.2729 0.1100 0.1100 1.2535 1.2535 1.3251 1.3251 1.7892 1.7892 1.8995 1.8995 3.2658 3.2658 3.5801 3.5801 3.7687 3.7687 4.3360 4.3360 4.6469 4.6469 9.5445 9.5445 11.4219 11.4219 12.8284 12.8284 k = 0.5911 0.1785-0.4454 ( 2229 PWs) bands (ev): -10.6569 -10.6569 -10.4787 -10.4787 -0.2277 -0.2277 0.1396 0.1396 1.2630 1.2630 1.3250 1.3250 1.8123 1.8123 1.9116 1.9116 3.2718 3.2718 3.5792 3.5792 3.7721 3.7721 4.3241 4.3241 4.6461 4.6461 9.5875 9.5875 11.4653 11.4653 12.8457 12.8457 k = 0.5879 0.1775-0.4262 ( 2227 PWs) bands (ev): -10.6763 -10.6763 -10.4907 -10.4907 -0.1849 -0.1849 0.1704 0.1704 1.2760 1.2760 1.3253 1.3253 1.8350 1.8350 1.9231 1.9231 3.2779 3.2779 3.5777 3.5777 3.7752 3.7752 4.3143 4.3143 4.6457 4.6457 9.6275 9.6275 11.5057 11.5057 12.8546 12.8546 k = 0.5846 0.1765-0.4069 ( 2225 PWs) bands (ev): -10.6957 -10.6957 -10.5027 -10.5027 -0.1449 -0.1449 0.2026 0.2026 1.2917 1.2917 1.3268 1.3268 1.8562 1.8562 1.9348 1.9348 3.2839 3.2839 3.5753 3.5753 3.7779 3.7779 4.3067 4.3067 4.6457 4.6457 9.6638 9.6638 11.5420 11.5420 12.8538 12.8538 k = 0.5814 0.1755-0.3877 ( 2223 PWs) bands (ev): -10.7150 -10.7150 -10.5148 -10.5148 -0.1084 -0.1084 0.2362 0.2362 1.3063 1.3063 1.3340 1.3340 1.8741 1.8741 1.9483 1.9483 3.2898 3.2898 3.5721 3.5721 3.7803 3.7803 4.3017 4.3017 4.6461 4.6461 9.6958 9.6958 11.5725 11.5725 12.8438 12.8438 k = 0.5781 0.1745-0.3685 ( 2219 PWs) bands (ev): -10.7340 -10.7340 -10.5267 -10.5267 -0.0758 -0.0758 0.2713 0.2713 1.3128 1.3128 1.3540 1.3540 1.8867 1.8867 1.9655 1.9655 3.2956 3.2956 3.5680 3.5680 3.7820 3.7820 4.2994 4.2994 4.6469 4.6469 9.7231 9.7231 11.5949 11.5949 12.8275 12.8275 k = 0.5749 0.1735-0.3493 ( 2221 PWs) bands (ev): -10.7528 -10.7528 -10.5386 -10.5386 -0.0474 -0.0474 0.3078 0.3078 1.3141 1.3141 1.3840 1.3840 1.8932 1.8932 1.9869 1.9869 3.3012 3.3012 3.5629 3.5629 3.7830 3.7830 4.3001 4.3001 4.6482 4.6482 9.7452 9.7452 11.6068 11.6068 12.8097 12.8097 k = 0.5716 0.1726-0.3301 ( 2221 PWs) bands (ev): -10.7713 -10.7713 -10.5503 -10.5503 -0.0231 -0.0231 0.3455 0.3455 1.3138 1.3138 1.4203 1.4203 1.8941 1.8941 2.0118 2.0118 3.3065 3.3065 3.5568 3.5568 3.7830 3.7830 4.3038 4.3038 4.6499 4.6499 9.7617 9.7617 11.6059 11.6059 12.7958 12.7958 k = 0.5683 0.1716-0.3109 ( 2223 PWs) bands (ev): -10.7893 -10.7893 -10.5618 -10.5618 -0.0029 -0.0029 0.3844 0.3844 1.3130 1.3130 1.4618 1.4618 1.8908 1.8908 2.0391 2.0391 3.3116 3.3116 3.5497 3.5497 3.7818 3.7818 4.3108 4.3108 4.6521 4.6521 9.7727 9.7727 11.5903 11.5903 12.7907 12.7907 k = 0.5651 0.1706-0.2917 ( 2221 PWs) bands (ev): -10.8069 -10.8069 -10.5731 -10.5731 0.0134 0.0134 0.4243 0.4243 1.3120 1.3120 1.5079 1.5079 1.8838 1.8838 2.0677 2.0677 3.3165 3.3165 3.5415 3.5415 3.7794 3.7794 4.3210 4.3210 4.6547 4.6547 9.7779 9.7779 11.5593 11.5593 12.7977 12.7977 k = 0.5618 0.1696-0.2725 ( 2229 PWs) bands (ev): -10.8240 -10.8240 -10.5841 -10.5841 0.0262 0.0262 0.4649 0.4649 1.3108 1.3108 1.5578 1.5578 1.8739 1.8739 2.0974 2.0974 3.3209 3.3209 3.5322 3.5322 3.7754 3.7754 4.3344 4.3344 4.6577 4.6577 9.7776 9.7776 11.5135 11.5135 12.8180 12.8180 k = 0.5586 0.1686-0.2533 ( 2227 PWs) bands (ev): -10.8405 -10.8405 -10.5948 -10.5948 0.0358 0.0358 0.5062 0.5062 1.3096 1.3096 1.6109 1.6109 1.8616 1.8616 2.1276 2.1276 3.3250 3.3250 3.5219 3.5219 3.7698 3.7698 4.3510 4.3510 4.6611 4.6611 9.7721 9.7721 11.4549 11.4549 12.8511 12.8511 k = 0.5553 0.1676-0.2341 ( 2229 PWs) bands (ev): -10.8564 -10.8564 -10.6052 -10.6052 0.0427 0.0427 0.5478 0.5478 1.3084 1.3084 1.6656 1.6656 1.8482 1.8482 2.1583 2.1583 3.3286 3.3286 3.5107 3.5107 3.7627 3.7627 4.3704 4.3704 4.6648 4.6648 9.7616 9.7616 11.3862 11.3862 12.8955 12.8955 k = 0.5521 0.1667-0.2149 ( 2225 PWs) bands (ev): -10.8717 -10.8717 -10.6151 -10.6151 0.0473 0.0473 0.5899 0.5899 1.3071 1.3071 1.7181 1.7181 1.8369 1.8369 2.1891 2.1891 3.3319 3.3319 3.4985 3.4985 3.7540 3.7540 4.3924 4.3924 4.6688 4.6688 9.7468 9.7468 11.3101 11.3101 12.9490 12.9490 k = 0.5488 0.1657-0.1957 ( 2227 PWs) bands (ev): -10.8862 -10.8862 -10.6247 -10.6247 0.0499 0.0499 0.6322 0.6322 1.3059 1.3059 1.7540 1.7540 1.8418 1.8418 2.2199 2.2199 3.3346 3.3346 3.4854 3.4854 3.7438 3.7438 4.4166 4.4166 4.6731 4.6731 9.7283 9.7283 11.2292 11.2292 13.0095 13.0095 k = 0.5456 0.1647-0.1765 ( 2230 PWs) bands (ev): -10.9001 -10.9001 -10.6337 -10.6337 0.0510 0.0510 0.6748 0.6748 1.3046 1.3046 1.7541 1.7541 1.8816 1.8816 2.2505 2.2505 3.3368 3.3368 3.4716 3.4716 3.7321 3.7321 4.4424 4.4424 4.6775 4.6775 9.7066 9.7066 11.1457 11.1457 13.0749 13.0749 k = 0.5423 0.1637-0.1572 ( 2222 PWs) bands (ev): -10.9131 -10.9131 -10.6423 -10.6423 0.0507 0.0507 0.7175 0.7175 1.3035 1.3035 1.7354 1.7354 1.9389 1.9389 2.2809 2.2809 3.3384 3.3384 3.4573 3.4573 3.7192 3.7192 4.4697 4.4697 4.6821 4.6821 9.6825 9.6825 11.0615 11.0615 13.1434 13.1434 k = 0.5391 0.1627-0.1380 ( 2224 PWs) bands (ev): -10.9253 -10.9253 -10.6504 -10.6504 0.0495 0.0495 0.7604 0.7604 1.3023 1.3023 1.7103 1.7103 2.0005 2.0005 2.3107 2.3107 3.3393 3.3393 3.4423 3.4423 3.7051 3.7051 4.4977 4.4977 4.6867 4.6867 9.6567 9.6567 10.9783 10.9783 13.2132 13.2132 k = 0.5358 0.1617-0.1188 ( 2228 PWs) bands (ev): -10.9367 -10.9367 -10.6579 -10.6579 0.0476 0.0476 0.8033 0.8033 1.3012 1.3012 1.6820 1.6820 2.0630 2.0630 2.3400 2.3400 3.3395 3.3395 3.4271 3.4271 3.6901 3.6901 4.5259 4.5259 4.6912 4.6912 9.6300 9.6300 10.8973 10.8973 13.2829 13.2829 k = 0.5325 0.1608-0.0996 ( 2227 PWs) bands (ev): -10.9471 -10.9471 -10.6649 -10.6649 0.0451 0.0451 0.8463 0.8463 1.3002 1.3002 1.6514 1.6514 2.1247 2.1247 2.3685 2.3685 3.3388 3.3388 3.4117 3.4117 3.6745 3.6745 4.5539 4.5539 4.6957 4.6957 9.6029 9.6029 10.8198 10.8198 13.3509 13.3509 k = 0.5293 0.1598-0.0804 ( 2229 PWs) bands (ev): -10.9567 -10.9567 -10.6712 -10.6712 0.0423 0.0423 0.8894 0.8894 1.2992 1.2992 1.6189 1.6189 2.1845 2.1845 2.3960 2.3960 3.3373 3.3373 3.3963 3.3963 3.6587 3.6587 4.5812 4.5812 4.7000 4.7000 9.5762 9.5762 10.7468 10.7468 13.4160 13.4160 k = 0.5260 0.1588-0.0612 ( 2231 PWs) bands (ev): -10.9653 -10.9653 -10.6769 -10.6769 0.0395 0.0395 0.9324 0.9324 1.2984 1.2984 1.5849 1.5849 2.2415 2.2415 2.4225 2.4225 3.3348 3.3348 3.3813 3.3813 3.6431 3.6431 4.6071 4.6071 4.7041 4.7041 9.5505 9.5505 10.6791 10.6791 13.4768 13.4768 k = 0.5228 0.1578-0.0420 ( 2233 PWs) bands (ev): -10.9730 -10.9730 -10.6821 -10.6821 0.0366 0.0366 0.9754 0.9754 1.2976 1.2976 1.5496 1.5496 2.2945 2.2945 2.4480 2.4480 3.3312 3.3312 3.3670 3.3670 3.6279 3.6279 4.6314 4.6314 4.7079 4.7079 9.5264 9.5264 10.6175 10.6175 13.5322 13.5322 k = 0.5195 0.1568-0.0228 ( 2226 PWs) bands (ev): -10.9797 -10.9797 -10.6865 -10.6865 0.0339 0.0339 1.0184 1.0184 1.2969 1.2969 1.5131 1.5131 2.3423 2.3423 2.4723 2.4723 3.3266 3.3266 3.3539 3.3539 3.6138 3.6138 4.6534 4.6534 4.7114 4.7114 9.5044 9.5044 10.5627 10.5627 13.5810 13.5810 k = 0.5163 0.1559-0.0036 ( 2226 PWs) bands (ev): -10.9853 -10.9853 -10.6903 -10.6903 0.0314 0.0314 1.0611 1.0611 1.2963 1.2963 1.4757 1.4757 2.3836 2.3836 2.4955 2.4955 3.3209 3.3209 3.3423 3.3423 3.6012 3.6012 4.6727 4.6727 4.7145 4.7145 9.4850 9.4850 10.5153 10.5153 13.6220 13.6220 k = 0.5130 0.1549 0.0156 ( 2224 PWs) bands (ev): -10.9900 -10.9900 -10.6934 -10.6934 0.0293 0.0293 1.1036 1.1036 1.2957 1.2957 1.4374 1.4374 2.4174 2.4174 2.5173 2.5173 3.3144 3.3144 3.3329 3.3329 3.5903 3.5903 4.6889 4.6889 4.7173 4.7173 9.4685 9.4685 10.4758 10.4758 13.6542 13.6542 k = 0.5098 0.1539 0.0348 ( 2223 PWs) bands (ev): -10.9937 -10.9937 -10.6959 -10.6959 0.0276 0.0276 1.1458 1.1458 1.2952 1.2952 1.3986 1.3986 2.4431 2.4431 2.5369 2.5369 3.3077 3.3077 3.3257 3.3257 3.5816 3.5816 4.7015 4.7015 4.7199 4.7199 9.4554 9.4554 10.4446 10.4446 13.6763 13.6763 k = 0.5065 0.1529 0.0540 ( 2225 PWs) bands (ev): -10.9963 -10.9963 -10.6976 -10.6976 0.0263 0.0263 1.1872 1.1872 1.2945 1.2945 1.3599 1.3599 2.4607 2.4607 2.5528 2.5528 3.3019 3.3019 3.3206 3.3206 3.5753 3.5753 4.7100 4.7100 4.7224 4.7224 9.4458 9.4458 10.4221 10.4221 13.6887 13.6887 k = 0.5033 0.1519 0.0732 ( 2229 PWs) bands (ev): -10.9978 -10.9978 -10.6987 -10.6987 0.0255 0.0255 1.2268 1.2268 1.2923 1.2923 1.3236 1.3236 2.4709 2.4709 2.5632 2.5632 3.2979 3.2979 3.3175 3.3175 3.5714 3.5714 4.7144 4.7144 4.7247 4.7247 9.4400 9.4400 10.4085 10.4085 13.6940 13.6940 k = 0.5000 0.1509 0.0924 ( 2232 PWs) bands (ev): -10.9984 -10.9984 -10.6990 -10.6990 0.0253 0.0253 1.2530 1.2530 1.2837 1.2837 1.3064 1.3064 2.4742 2.4742 2.5668 2.5668 3.2965 3.2965 3.3165 3.3165 3.5700 3.5700 4.7156 4.7156 4.7257 4.7257 9.4380 9.4380 10.4039 10.4039 13.6954 13.6954 k = 0.5000-0.7527-0.4610 ( 2232 PWs) bands (ev): -10.3413 -10.3413 -10.3371 -10.3371 -0.6709 -0.6709 0.0095 0.0095 0.8274 0.8274 1.1476 1.1476 1.2428 1.2428 1.7598 1.7598 3.2514 3.2514 3.5460 3.5460 3.7149 3.7149 4.5153 4.5153 4.5599 4.5599 9.5760 9.5760 11.2066 11.2066 12.5846 12.5846 k = 0.5164-0.7447-0.4561 ( 2228 PWs) bands (ev): -10.3428 -10.3428 -10.3356 -10.3356 -0.6724 -0.6724 0.0083 0.0083 0.8300 0.8300 1.1480 1.1480 1.2441 1.2441 1.7592 1.7592 3.2513 3.2513 3.5461 3.5461 3.7149 3.7149 4.5159 4.5159 4.5604 4.5604 9.5723 9.5723 11.2066 11.2066 12.5835 12.5835 k = 0.5329-0.7368-0.4512 ( 2227 PWs) bands (ev): -10.3454 -10.3454 -10.3330 -10.3330 -0.6769 -0.6769 0.0046 0.0046 0.8378 0.8378 1.1492 1.1492 1.2479 1.2479 1.7574 1.7574 3.2507 3.2507 3.5461 3.5461 3.7148 3.7148 4.5176 4.5176 4.5619 4.5619 9.5613 9.5613 11.2065 11.2065 12.5803 12.5803 k = 0.5493-0.7288-0.4464 ( 2227 PWs) bands (ev): -10.3482 -10.3482 -10.3302 -10.3302 -0.6841 -0.6841 -0.0014 -0.0014 0.8505 0.8505 1.1510 1.1510 1.2542 1.2542 1.7544 1.7544 3.2498 3.2498 3.5462 3.5462 3.7148 3.7148 4.5203 4.5203 4.5643 4.5643 9.5434 9.5434 11.2058 11.2058 12.5758 12.5758 k = 0.5658-0.7209-0.4415 ( 2230 PWs) bands (ev): -10.3512 -10.3512 -10.3273 -10.3273 -0.6940 -0.6940 -0.0095 -0.0095 0.8678 0.8678 1.1536 1.1536 1.2627 1.2627 1.7503 1.7503 3.2485 3.2485 3.5463 3.5463 3.7147 3.7147 4.5241 4.5241 4.5676 4.5676 9.5189 9.5189 11.2035 11.2035 12.5709 12.5709 k = 0.5822-0.7129-0.4366 ( 2229 PWs) bands (ev): -10.3541 -10.3541 -10.3244 -10.3244 -0.7061 -0.7061 -0.0194 -0.0194 0.8892 0.8892 1.1569 1.1569 1.2735 1.2735 1.7450 1.7450 3.2468 3.2468 3.5464 3.5464 3.7146 3.7146 4.5290 4.5290 4.5719 4.5719 9.4887 9.4887 11.1985 11.1985 12.5672 12.5672 k = 0.5987-0.7050-0.4318 ( 2231 PWs) bands (ev): -10.3572 -10.3572 -10.3215 -10.3215 -0.7203 -0.7203 -0.0310 -0.0310 0.9142 0.9142 1.1609 1.1609 1.2863 1.2863 1.7387 1.7387 3.2448 3.2448 3.5466 3.5466 3.7144 3.7144 4.5349 4.5349 4.5769 4.5769 9.4534 9.4534 11.1898 11.1898 12.5659 12.5659 k = 0.6151-0.6971-0.4269 ( 2231 PWs) bands (ev): -10.3602 -10.3602 -10.3185 -10.3185 -0.7361 -0.7361 -0.0439 -0.0439 0.9421 0.9421 1.1656 1.1656 1.3008 1.3008 1.7313 1.7313 3.2425 3.2425 3.5467 3.5467 3.7143 3.7143 4.5417 4.5417 4.5827 4.5827 9.4138 9.4138 11.1762 11.1762 12.5682 12.5682 k = 0.6316-0.6891-0.4221 ( 2229 PWs) bands (ev): -10.3634 -10.3634 -10.3156 -10.3156 -0.7532 -0.7532 -0.0579 -0.0579 0.9725 0.9725 1.1711 1.1711 1.3169 1.3169 1.7231 1.7231 3.2399 3.2399 3.5470 3.5470 3.7140 3.7140 4.5495 4.5495 4.5892 4.5892 9.3707 9.3707 11.1571 11.1571 12.5750 12.5750 k = 0.6480-0.6812-0.4172 ( 2231 PWs) bands (ev): -10.3665 -10.3665 -10.3126 -10.3126 -0.7712 -0.7712 -0.0726 -0.0726 1.0048 1.0048 1.1772 1.1772 1.3344 1.3344 1.7140 1.7140 3.2370 3.2370 3.5471 3.5471 3.7138 3.7138 4.5582 4.5582 4.5964 4.5964 9.3249 9.3249 11.1319 11.1319 12.5864 12.5864 k = 0.6644-0.6732-0.4123 ( 2233 PWs) bands (ev): -10.3698 -10.3698 -10.3095 -10.3095 -0.7898 -0.7898 -0.0879 -0.0879 1.0382 1.0382 1.1841 1.1841 1.3529 1.3529 1.7042 1.7042 3.2337 3.2337 3.5473 3.5473 3.7135 3.7135 4.5677 4.5677 4.6041 4.6041 9.2772 9.2772 11.1008 11.1008 12.6012 12.6012 k = 0.6809-0.6653-0.4075 ( 2233 PWs) bands (ev): -10.3731 -10.3731 -10.3065 -10.3065 -0.8086 -0.8086 -0.1036 -0.1036 1.0723 1.0723 1.1916 1.1916 1.3723 1.3723 1.6937 1.6937 3.2302 3.2302 3.5476 3.5476 3.7132 3.7132 4.5779 4.5779 4.6123 4.6123 9.2283 9.2283 11.0640 11.0640 12.6157 12.6157 k = 0.6973-0.6573-0.4026 ( 2229 PWs) bands (ev): -10.3764 -10.3764 -10.3034 -10.3034 -0.8273 -0.8273 -0.1193 -0.1193 1.1064 1.1064 1.1998 1.1998 1.3922 1.3922 1.6828 1.6828 3.2266 3.2266 3.5478 3.5478 3.7128 3.7128 4.5888 4.5888 4.6209 4.6209 9.1789 9.1789 11.0223 11.0223 12.6224 12.6224 k = 0.7138-0.6494-0.3977 ( 2227 PWs) bands (ev): -10.3798 -10.3798 -10.3003 -10.3003 -0.8456 -0.8456 -0.1350 -0.1350 1.1398 1.1398 1.2090 1.2090 1.4124 1.4124 1.6716 1.6716 3.2226 3.2226 3.5481 3.5481 3.7125 3.7125 4.6002 4.6002 4.6298 4.6298 9.1296 9.1296 10.9765 10.9765 12.6122 12.6122 k = 0.7302-0.6414-0.3929 ( 2231 PWs) bands (ev): -10.3833 -10.3833 -10.2972 -10.2972 -0.8634 -0.8634 -0.1504 -0.1504 1.1716 1.1716 1.2195 1.2195 1.4325 1.4325 1.6602 1.6602 3.2185 3.2185 3.5483 3.5483 3.7120 3.7120 4.6120 4.6120 4.6391 4.6391 9.0811 9.0811 10.9276 10.9276 12.5864 12.5864 k = 0.7467-0.6335-0.3880 ( 2234 PWs) bands (ev): -10.3869 -10.3869 -10.2940 -10.2940 -0.8803 -0.8803 -0.1655 -0.1655 1.1998 1.1998 1.2328 1.2328 1.4522 1.4522 1.6489 1.6489 3.2143 3.2143 3.5486 3.5486 3.7116 3.7116 4.6238 4.6238 4.6486 4.6486 9.0338 9.0338 10.8767 10.8767 12.5531 12.5531 k = 0.7631-0.6256-0.3831 ( 2234 PWs) bands (ev): -10.3905 -10.3905 -10.2909 -10.2909 -0.8962 -0.8962 -0.1799 -0.1799 1.2210 1.2210 1.2519 1.2519 1.4710 1.4710 1.6380 1.6380 3.2101 3.2101 3.5488 3.5488 3.7111 3.7111 4.6356 4.6356 4.6585 4.6585 8.9884 8.9884 10.8248 10.8248 12.5178 12.5178 k = 0.7796-0.6176-0.3783 ( 2234 PWs) bands (ev): -10.3942 -10.3942 -10.2878 -10.2878 -0.9109 -0.9109 -0.1937 -0.1937 1.2354 1.2354 1.2761 1.2761 1.4883 1.4883 1.6281 1.6281 3.2060 3.2060 3.5490 3.5490 3.7106 3.7106 4.6468 4.6468 4.6689 4.6689 8.9453 8.9453 10.7728 10.7728 12.4833 12.4833 k = 0.7960-0.6097-0.3734 ( 2239 PWs) bands (ev): -10.3980 -10.3980 -10.2846 -10.2846 -0.9242 -0.9242 -0.2067 -0.2067 1.2468 1.2468 1.3012 1.3012 1.5034 1.5034 1.6196 1.6196 3.2020 3.2020 3.5492 3.5492 3.7101 3.7101 4.6571 4.6571 4.6799 4.6799 8.9050 8.9050 10.7215 10.7215 12.4510 12.4510 k = 0.8124-0.6017-0.3685 ( 2243 PWs) bands (ev): -10.4019 -10.4019 -10.2815 -10.2815 -0.9360 -0.9360 -0.2187 -0.2187 1.2571 1.2571 1.3249 1.3249 1.5153 1.5153 1.6136 1.6136 3.1983 3.1983 3.5495 3.5495 3.7095 3.7095 4.6663 4.6663 4.6915 4.6915 8.8679 8.8679 10.6718 10.6718 12.4213 12.4213 Writing output data file NiCl2.save init_run : 0.19s CPU 0.46s WALL ( 1 calls) electrons : 96.92s CPU 99.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 96.92s CPU 99.26s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 345 calls) cegterg : 88.50s CPU 89.78s WALL ( 436 calls) Called by sum_band: Called by *egterg: h_psi : 65.26s CPU 66.50s WALL ( 7307 calls) s_psi : 1.81s CPU 1.76s WALL ( 7307 calls) g_psi : 0.07s CPU 0.08s WALL ( 6526 calls) cdiaghg : 24.05s CPU 24.26s WALL ( 6871 calls) cegterg:over : 1.72s CPU 1.67s WALL ( 6526 calls) cegterg:upda : 1.13s CPU 1.20s WALL ( 6526 calls) cegterg:last : 0.78s CPU 0.71s WALL ( 1126 calls) cdiaghg:chol : 1.18s CPU 1.26s WALL ( 6871 calls) cdiaghg:inve : 0.48s CPU 0.52s WALL ( 6871 calls) cdiaghg:para : 1.39s CPU 1.46s WALL ( 13742 calls) Called by h_psi: h_psi:vloc : 61.42s CPU 62.49s WALL ( 7307 calls) h_psi:vnl : 3.80s CPU 3.96s WALL ( 7307 calls) add_vuspsi : 2.14s CPU 2.22s WALL ( 7307 calls) General routines calbec : 1.65s CPU 1.72s WALL ( 7307 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 57.89s CPU 58.99s WALL ( 458404 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.10s WALL ( 690 calls) Parallel routines fft_scatter : 13.70s CPU 14.16s WALL ( 458427 calls) PWSCF : 1m46.44s CPU 2m18.58s WALL This run was terminated on: 17: 5: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=