Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:53:43 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: ./NiBr2.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 44 36 10 887 644 104 Max 45 37 11 889 666 108 Sum 1607 1311 385 31965 23651 3821 bravais-lattice index = 14 lattice parameter (alat) = 12.2458 a.u. unit-cell volume = 495.2121 (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 = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.245816 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.834964 celldm(5)= 0.834964 celldm(6)= 0.834964 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.834964 0.550304 0.000000 ) a(3) = ( 0.834964 0.250405 0.490033 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.517277 -0.928571 ) b(2) = ( 0.000000 1.817176 -0.928571 ) b(3) = ( 0.000000 0.000000 2.040680 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Br 7.00 79.90400 Br( 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= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0100000 -0.0151728 -0.0092857), wk = 0.0030395 k( 3) = ( 0.0200000 -0.0303455 -0.0185714), wk = 0.0030395 k( 4) = ( 0.0300000 -0.0455183 -0.0278571), wk = 0.0030395 k( 5) = ( 0.0400000 -0.0606911 -0.0371428), wk = 0.0030395 k( 6) = ( 0.0500000 -0.0758639 -0.0464285), wk = 0.0030395 k( 7) = ( 0.0600000 -0.0910366 -0.0557143), wk = 0.0030395 k( 8) = ( 0.0700000 -0.1062094 -0.0650000), wk = 0.0030395 k( 9) = ( 0.0800000 -0.1213822 -0.0742857), wk = 0.0030395 k( 10) = ( 0.0900000 -0.1365549 -0.0835714), wk = 0.0030395 k( 11) = ( 0.1000000 -0.1517277 -0.0928571), wk = 0.0030395 k( 12) = ( 0.1100000 -0.1669005 -0.1021428), wk = 0.0030395 k( 13) = ( 0.1200000 -0.1820733 -0.1114285), wk = 0.0030395 k( 14) = ( 0.1300000 -0.1972460 -0.1207142), wk = 0.0030395 k( 15) = ( 0.1400000 -0.2124188 -0.1299999), wk = 0.0030395 k( 16) = ( 0.1500000 -0.2275916 -0.1392856), wk = 0.0030395 k( 17) = ( 0.1600000 -0.2427643 -0.1485714), wk = 0.0030395 k( 18) = ( 0.1700000 -0.2579371 -0.1578571), wk = 0.0030395 k( 19) = ( 0.1800000 -0.2731099 -0.1671428), wk = 0.0030395 k( 20) = ( 0.1900000 -0.2882827 -0.1764285), wk = 0.0030395 k( 21) = ( 0.2000000 -0.3034554 -0.1857142), wk = 0.0030395 k( 22) = ( 0.2100000 -0.3186282 -0.1949999), wk = 0.0030395 k( 23) = ( 0.2200000 -0.3338010 -0.2042856), wk = 0.0030395 k( 24) = ( 0.2300000 -0.3489737 -0.2135713), wk = 0.0030395 k( 25) = ( 0.2400000 -0.3641465 -0.2228570), wk = 0.0030395 k( 26) = ( 0.2500000 -0.3793193 -0.2321427), wk = 0.0030395 k( 27) = ( 0.2600000 -0.3944920 -0.2414285), wk = 0.0030395 k( 28) = ( 0.2700000 -0.4096648 -0.2507142), wk = 0.0030395 k( 29) = ( 0.2800000 -0.4248376 -0.2599999), wk = 0.0030395 k( 30) = ( 0.2900000 -0.4400104 -0.2692856), wk = 0.0030395 k( 31) = ( 0.3000000 -0.4551831 -0.2785713), wk = 0.0030395 k( 32) = ( 0.3100000 -0.4703559 -0.2878570), wk = 0.0030395 k( 33) = ( 0.3200000 -0.4855287 -0.2971427), wk = 0.0030395 k( 34) = ( 0.3300000 -0.5007014 -0.3064284), wk = 0.0030395 k( 35) = ( 0.3400000 -0.5158742 -0.3157141), wk = 0.0030395 k( 36) = ( 0.3500000 -0.5310470 -0.3249998), wk = 0.0030395 k( 37) = ( 0.3600000 -0.5462198 -0.3342856), wk = 0.0030395 k( 38) = ( 0.3700000 -0.5613925 -0.3435713), wk = 0.0030395 k( 39) = ( 0.3800000 -0.5765653 -0.3528570), wk = 0.0030395 k( 40) = ( 0.3900000 -0.5917381 -0.3621427), wk = 0.0030395 k( 41) = ( 0.4000000 -0.6069108 -0.3714284), wk = 0.0030395 k( 42) = ( 0.4100000 -0.6220836 -0.3807141), wk = 0.0030395 k( 43) = ( 0.4200000 -0.6372564 -0.3899998), wk = 0.0030395 k( 44) = ( 0.4300000 -0.6524292 -0.3992855), wk = 0.0030395 k( 45) = ( 0.4400000 -0.6676019 -0.4085712), wk = 0.0030395 k( 46) = ( 0.4500000 -0.6827747 -0.4178569), wk = 0.0030395 k( 47) = ( 0.4600000 -0.6979475 -0.4271426), wk = 0.0030395 k( 48) = ( 0.4700000 -0.7131202 -0.4364284), wk = 0.0030395 k( 49) = ( 0.4800000 -0.7282930 -0.4457141), wk = 0.0030395 k( 50) = ( 0.4900000 -0.7434658 -0.4549998), wk = 0.0030395 k( 51) = ( 0.5000000 -0.7586386 -0.4642855), wk = 0.0030395 k( 52) = ( 0.5000000 -0.7586386 -0.4642855), wk = 0.0030395 k( 53) = ( 0.5000000 -0.7480040 -0.4816622), wk = 0.0030395 k( 54) = ( 0.5000000 -0.7373695 -0.4990389), wk = 0.0030395 k( 55) = ( 0.5000000 -0.7267350 -0.5164156), wk = 0.0030395 k( 56) = ( 0.5000000 -0.7161005 -0.5337923), wk = 0.0030395 k( 57) = ( 0.5000000 -0.7054660 -0.5511690), wk = 0.0030395 k( 58) = ( 0.5000000 -0.6948315 -0.5685457), wk = 0.0030395 k( 59) = ( 0.5000000 -0.6841970 -0.5859224), wk = 0.0030395 k( 60) = ( 0.5000000 -0.6735625 -0.6032991), wk = 0.0030395 k( 61) = ( 0.5000000 -0.6629280 -0.6206758), wk = 0.0030395 k( 62) = ( 0.5000000 -0.6522935 -0.6380525), wk = 0.0030395 k( 63) = ( 0.5000000 -0.6416589 -0.6554292), wk = 0.0030395 k( 64) = ( 0.5000000 -0.6310244 -0.6728059), wk = 0.0030395 k( 65) = ( 0.5000000 -0.6203899 -0.6901826), wk = 0.0030395 k( 66) = ( 0.5000000 -0.6097554 -0.7075593), wk = 0.0030395 k( 67) = ( 0.5000000 -0.5991209 -0.7249360), wk = 0.0030395 k( 68) = ( 0.5000000 -0.5884864 -0.7423127), wk = 0.0030395 k( 69) = ( 0.5000000 -0.5778519 -0.7596894), wk = 0.0030395 k( 70) = ( 0.5000000 -0.5672174 -0.7770661), wk = 0.0030395 k( 71) = ( 0.5000000 -0.5565829 -0.7944428), wk = 0.0030395 k( 72) = ( 0.5000000 -0.5459483 -0.8118195), wk = 0.0030395 k( 73) = ( 0.5000000 -0.5353138 -0.8291962), wk = 0.0030395 k( 74) = ( 0.5000000 -0.5246793 -0.8465729), wk = 0.0030395 k( 75) = ( 0.5000000 -0.5140448 -0.8639496), wk = 0.0030395 k( 76) = ( 0.5000000 -0.5034103 -0.8813263), wk = 0.0030395 k( 77) = ( 0.5000000 -0.4927758 -0.8987030), wk = 0.0030395 k( 78) = ( 0.5000000 -0.4821413 -0.9160797), wk = 0.0030395 k( 79) = ( 0.5000000 -0.4715068 -0.9334564), wk = 0.0030395 k( 80) = ( 0.5000000 -0.4608723 -0.9508331), wk = 0.0030395 k( 81) = ( 0.5000000 -0.4502378 -0.9682098), wk = 0.0030395 k( 82) = ( 0.5000000 -0.4396032 -0.9855865), wk = 0.0030395 k( 83) = ( 0.5000000 -0.4289687 -1.0029632), wk = 0.0030395 k( 84) = ( 0.5000000 -0.4183342 -1.0203399), wk = 0.0030395 k( 85) = ( 0.8127290 -0.3245470 -0.8368021), wk = 0.0030395 k( 86) = ( 0.8068285 -0.3155943 -0.8192819), wk = 0.0030395 k( 87) = ( 0.8009280 -0.3066415 -0.8017617), wk = 0.0030395 k( 88) = ( 0.7950274 -0.2976887 -0.7842414), wk = 0.0030395 k( 89) = ( 0.7891269 -0.2887360 -0.7667212), wk = 0.0030395 k( 90) = ( 0.7832263 -0.2797832 -0.7492010), wk = 0.0030395 k( 91) = ( 0.7773258 -0.2708304 -0.7316808), wk = 0.0030395 k( 92) = ( 0.7714252 -0.2618777 -0.7141606), wk = 0.0030395 k( 93) = ( 0.7655247 -0.2529249 -0.6966404), wk = 0.0030395 k( 94) = ( 0.7596241 -0.2439721 -0.6791202), wk = 0.0030395 k( 95) = ( 0.7537236 -0.2350194 -0.6616000), wk = 0.0030395 k( 96) = ( 0.7478230 -0.2260666 -0.6440798), wk = 0.0030395 k( 97) = ( 0.7419225 -0.2171138 -0.6265596), wk = 0.0030395 k( 98) = ( 0.7360219 -0.2081611 -0.6090394), wk = 0.0030395 k( 99) = ( 0.7301214 -0.1992083 -0.5915192), wk = 0.0030395 k( 100) = ( 0.7242208 -0.1902555 -0.5739990), wk = 0.0030395 k( 101) = ( 0.7183203 -0.1813028 -0.5564787), wk = 0.0030395 k( 102) = ( 0.7124197 -0.1723500 -0.5389586), wk = 0.0030395 k( 103) = ( 0.7065192 -0.1633972 -0.5214384), wk = 0.0030395 k( 104) = ( 0.7006186 -0.1544445 -0.5039181), wk = 0.0030395 k( 105) = ( 0.6947181 -0.1454917 -0.4863979), wk = 0.0030395 k( 106) = ( 0.6888175 -0.1365389 -0.4688777), wk = 0.0030395 k( 107) = ( 0.6829170 -0.1275861 -0.4513575), wk = 0.0030395 k( 108) = ( 0.6770164 -0.1186334 -0.4338373), wk = 0.0030395 k( 109) = ( 0.6711159 -0.1096806 -0.4163171), wk = 0.0030395 k( 110) = ( 0.6652153 -0.1007279 -0.3987969), wk = 0.0030395 k( 111) = ( 0.6593148 -0.0917751 -0.3812767), wk = 0.0030395 k( 112) = ( 0.6534142 -0.0828223 -0.3637565), wk = 0.0030395 k( 113) = ( 0.6475137 -0.0738696 -0.3462363), wk = 0.0030395 k( 114) = ( 0.6416132 -0.0649168 -0.3287161), wk = 0.0030395 k( 115) = ( 0.6357126 -0.0559640 -0.3111959), wk = 0.0030395 k( 116) = ( 0.6298121 -0.0470113 -0.2936757), wk = 0.0030395 k( 117) = ( 0.6239115 -0.0380585 -0.2761554), wk = 0.0030395 k( 118) = ( 0.6180110 -0.0291057 -0.2586352), wk = 0.0030395 k( 119) = ( 0.6121104 -0.0201530 -0.2411150), wk = 0.0030395 k( 120) = ( 0.6062099 -0.0112002 -0.2235948), wk = 0.0030395 k( 121) = ( 0.6003093 -0.0022474 -0.2060746), wk = 0.0030395 k( 122) = ( 0.5944088 0.0067053 -0.1885544), wk = 0.0030395 k( 123) = ( 0.5885082 0.0156581 -0.1710342), wk = 0.0030395 k( 124) = ( 0.5826077 0.0246109 -0.1535140), wk = 0.0030395 k( 125) = ( 0.5767071 0.0335636 -0.1359938), wk = 0.0030395 k( 126) = ( 0.5708066 0.0425164 -0.1184736), wk = 0.0030395 k( 127) = ( 0.5649060 0.0514692 -0.1009534), wk = 0.0030395 k( 128) = ( 0.5590055 0.0604219 -0.0834332), wk = 0.0030395 k( 129) = ( 0.5531049 0.0693747 -0.0659129), wk = 0.0030395 k( 130) = ( 0.5472044 0.0783275 -0.0483928), wk = 0.0030395 k( 131) = ( 0.5413038 0.0872802 -0.0308726), wk = 0.0030395 k( 132) = ( 0.5354033 0.0962330 -0.0133523), wk = 0.0030395 k( 133) = ( 0.5295027 0.1051858 0.0041679), wk = 0.0030395 k( 134) = ( 0.5236022 0.1141385 0.0216881), wk = 0.0030395 k( 135) = ( 0.5177016 0.1230913 0.0392083), wk = 0.0030395 k( 136) = ( 0.5118011 0.1320441 0.0567285), wk = 0.0030395 k( 137) = ( 0.5059006 0.1409968 0.0742487), wk = 0.0030395 k( 138) = ( 0.5000000 0.1499496 0.0917689), wk = 0.0030395 k( 139) = ( 0.5000000 0.1499496 0.0917689), wk = 0.0030395 k( 140) = ( 0.4807692 0.1441823 0.0882393), wk = 0.0030395 k( 141) = ( 0.4615385 0.1384150 0.0847098), wk = 0.0030395 k( 142) = ( 0.4423077 0.1326477 0.0811802), wk = 0.0030395 k( 143) = ( 0.4230769 0.1268804 0.0776506), wk = 0.0030395 k( 144) = ( 0.4038462 0.1211131 0.0741210), wk = 0.0030395 k( 145) = ( 0.3846154 0.1153459 0.0705915), wk = 0.0030395 k( 146) = ( 0.3653846 0.1095786 0.0670619), wk = 0.0030395 k( 147) = ( 0.3461538 0.1038113 0.0635323), wk = 0.0030395 k( 148) = ( 0.3269231 0.0980440 0.0600027), wk = 0.0030395 k( 149) = ( 0.3076923 0.0922767 0.0564732), wk = 0.0030395 k( 150) = ( 0.2884615 0.0865094 0.0529436), wk = 0.0030395 k( 151) = ( 0.2692308 0.0807421 0.0494140), wk = 0.0030395 k( 152) = ( 0.2500000 0.0749748 0.0458845), wk = 0.0030395 k( 153) = ( 0.2307692 0.0692075 0.0423549), wk = 0.0030395 k( 154) = ( 0.2115385 0.0634402 0.0388253), wk = 0.0030395 k( 155) = ( 0.1923077 0.0576729 0.0352957), wk = 0.0030395 k( 156) = ( 0.1730769 0.0519056 0.0317662), wk = 0.0030395 k( 157) = ( 0.1538461 0.0461383 0.0282366), wk = 0.0030395 k( 158) = ( 0.1346154 0.0403710 0.0247070), wk = 0.0030395 k( 159) = ( 0.1153846 0.0346038 0.0211774), wk = 0.0030395 k( 160) = ( 0.0961538 0.0288365 0.0176479), wk = 0.0030395 k( 161) = ( 0.0769231 0.0230692 0.0141183), wk = 0.0030395 k( 162) = ( 0.0576923 0.0173019 0.0105887), wk = 0.0030395 k( 163) = ( 0.0384615 0.0115346 0.0070591), wk = 0.0030395 k( 164) = ( 0.0192308 0.0057673 0.0035296), wk = 0.0030395 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 167) = ( 0.0059248 -0.0089895 -0.0175921), wk = 0.0030395 k( 168) = ( 0.0118495 -0.0179790 -0.0351841), wk = 0.0030395 k( 169) = ( 0.0177742 -0.0269685 -0.0527762), wk = 0.0030395 k( 170) = ( 0.0236990 -0.0359580 -0.0703683), wk = 0.0030395 k( 171) = ( 0.0296238 -0.0449474 -0.0879603), wk = 0.0030395 k( 172) = ( 0.0355485 -0.0539369 -0.1055524), wk = 0.0030395 k( 173) = ( 0.0414733 -0.0629264 -0.1231445), wk = 0.0030395 k( 174) = ( 0.0473980 -0.0719159 -0.1407365), wk = 0.0030395 k( 175) = ( 0.0533228 -0.0809054 -0.1583286), wk = 0.0030395 k( 176) = ( 0.0592475 -0.0898949 -0.1759207), wk = 0.0030395 k( 177) = ( 0.0651722 -0.0988843 -0.1935127), wk = 0.0030395 k( 178) = ( 0.0710970 -0.1078738 -0.2111048), wk = 0.0030395 k( 179) = ( 0.0770217 -0.1168633 -0.2286969), wk = 0.0030395 k( 180) = ( 0.0829465 -0.1258528 -0.2462889), wk = 0.0030395 k( 181) = ( 0.0888712 -0.1348423 -0.2638810), wk = 0.0030395 k( 182) = ( 0.0947960 -0.1438318 -0.2814731), wk = 0.0030395 k( 183) = ( 0.1007207 -0.1528213 -0.2990651), wk = 0.0030395 k( 184) = ( 0.1066455 -0.1618108 -0.3166572), wk = 0.0030395 k( 185) = ( 0.1125702 -0.1708002 -0.3342493), wk = 0.0030395 k( 186) = ( 0.1184950 -0.1797897 -0.3518413), wk = 0.0030395 k( 187) = ( 0.1244197 -0.1887792 -0.3694334), wk = 0.0030395 k( 188) = ( 0.1303445 -0.1977687 -0.3870255), wk = 0.0030395 k( 189) = ( 0.1362692 -0.2067582 -0.4046175), wk = 0.0030395 k( 190) = ( 0.1421940 -0.2157477 -0.4222096), wk = 0.0030395 k( 191) = ( 0.1481187 -0.2247372 -0.4398017), wk = 0.0030395 k( 192) = ( 0.1540435 -0.2337267 -0.4573937), wk = 0.0030395 k( 193) = ( 0.1599682 -0.2427161 -0.4749858), wk = 0.0030395 k( 194) = ( 0.1658930 -0.2517056 -0.4925779), wk = 0.0030395 k( 195) = ( 0.1718177 -0.2606951 -0.5101700), wk = 0.0030395 k( 196) = ( 0.1777425 -0.2696846 -0.5277620), wk = 0.0030395 k( 197) = ( 0.1836672 -0.2786741 -0.5453541), wk = 0.0030395 k( 198) = ( 0.1895920 -0.2876636 -0.5629461), wk = 0.0030395 k( 199) = ( 0.1955167 -0.2966531 -0.5805382), wk = 0.0030395 k( 200) = ( 0.2014415 -0.3056425 -0.5981303), wk = 0.0030395 k( 201) = ( 0.2073662 -0.3146320 -0.6157223), wk = 0.0030395 k( 202) = ( 0.2132910 -0.3236215 -0.6333144), wk = 0.0030395 k( 203) = ( 0.2192157 -0.3326110 -0.6509065), wk = 0.0030395 k( 204) = ( 0.2251405 -0.3416005 -0.6684985), wk = 0.0030395 k( 205) = ( 0.2310652 -0.3505900 -0.6860906), wk = 0.0030395 k( 206) = ( 0.2369900 -0.3595795 -0.7036827), wk = 0.0030395 k( 207) = ( 0.2429147 -0.3685690 -0.7212747), wk = 0.0030395 k( 208) = ( 0.2488395 -0.3775584 -0.7388668), wk = 0.0030395 k( 209) = ( 0.2547642 -0.3865479 -0.7564589), wk = 0.0030395 k( 210) = ( 0.2606890 -0.3955374 -0.7740509), wk = 0.0030395 k( 211) = ( 0.2666137 -0.4045269 -0.7916430), wk = 0.0030395 k( 212) = ( 0.2725385 -0.4135164 -0.8092351), wk = 0.0030395 k( 213) = ( 0.2784632 -0.4225059 -0.8268272), wk = 0.0030395 k( 214) = ( 0.2843880 -0.4314954 -0.8444192), wk = 0.0030395 k( 215) = ( 0.2903127 -0.4404849 -0.8620113), wk = 0.0030395 k( 216) = ( 0.2962375 -0.4494743 -0.8796034), wk = 0.0030395 k( 217) = ( 0.3021622 -0.4584638 -0.8971954), wk = 0.0030395 k( 218) = ( 0.3080870 -0.4674533 -0.9147875), wk = 0.0030395 k( 219) = ( 0.3140117 -0.4764428 -0.9323796), wk = 0.0030395 k( 220) = ( 0.3199365 -0.4854323 -0.9499716), wk = 0.0030395 k( 221) = ( 0.3258612 -0.4944218 -0.9675637), wk = 0.0030395 k( 222) = ( 0.3317860 -0.5034113 -0.9851557), wk = 0.0030395 k( 223) = ( 0.3377107 -0.5124007 -1.0027478), wk = 0.0030395 k( 224) = ( 0.3436355 -0.5213902 -1.0203399), wk = 0.0030395 k( 225) = ( 0.6563645 -0.3714406 -0.9285710), wk = 0.0030395 k( 226) = ( 0.6505732 -0.3521299 -0.9285710), wk = 0.0030395 k( 227) = ( 0.6447820 -0.3328191 -0.9285710), wk = 0.0030395 k( 228) = ( 0.6389907 -0.3135084 -0.9285710), wk = 0.0030395 k( 229) = ( 0.6331994 -0.2941976 -0.9285710), wk = 0.0030395 k( 230) = ( 0.6274081 -0.2748869 -0.9285710), wk = 0.0030395 k( 231) = ( 0.6216168 -0.2555761 -0.9285710), wk = 0.0030395 k( 232) = ( 0.6158256 -0.2362654 -0.9285710), wk = 0.0030395 k( 233) = ( 0.6100343 -0.2169546 -0.9285710), wk = 0.0030395 k( 234) = ( 0.6042430 -0.1976439 -0.9285710), wk = 0.0030395 k( 235) = ( 0.5984517 -0.1783331 -0.9285710), wk = 0.0030395 k( 236) = ( 0.5926605 -0.1590224 -0.9285710), wk = 0.0030395 k( 237) = ( 0.5868692 -0.1397116 -0.9285710), wk = 0.0030395 k( 238) = ( 0.5810779 -0.1204009 -0.9285710), wk = 0.0030395 k( 239) = ( 0.5752866 -0.1010901 -0.9285710), wk = 0.0030395 k( 240) = ( 0.5694953 -0.0817794 -0.9285710), wk = 0.0030395 k( 241) = ( 0.5637041 -0.0624686 -0.9285710), wk = 0.0030395 k( 242) = ( 0.5579128 -0.0431579 -0.9285710), wk = 0.0030395 k( 243) = ( 0.5521215 -0.0238471 -0.9285710), wk = 0.0030395 k( 244) = ( 0.5463302 -0.0045364 -0.9285710), wk = 0.0030395 k( 245) = ( 0.5405389 0.0147744 -0.9285710), wk = 0.0030395 k( 246) = ( 0.5347477 0.0340851 -0.9285710), wk = 0.0030395 k( 247) = ( 0.5289564 0.0533959 -0.9285710), wk = 0.0030395 k( 248) = ( 0.5231651 0.0727066 -0.9285710), wk = 0.0030395 k( 249) = ( 0.5173738 0.0920174 -0.9285710), wk = 0.0030395 k( 250) = ( 0.5115826 0.1113281 -0.9285710), wk = 0.0030395 k( 251) = ( 0.5057913 0.1306389 -0.9285710), wk = 0.0030395 k( 252) = ( 0.5000000 0.1499496 -0.9285710), wk = 0.0030395 k( 253) = ( 0.5000000 0.1499496 -0.9285710), wk = 0.0030395 k( 254) = ( 0.5156365 0.1546390 -0.9193941), wk = 0.0030395 k( 255) = ( 0.5312729 0.1593283 -0.9102172), wk = 0.0030395 k( 256) = ( 0.5469094 0.1640177 -0.9010403), wk = 0.0030395 k( 257) = ( 0.5625458 0.1687071 -0.8918634), wk = 0.0030395 k( 258) = ( 0.5781823 0.1733964 -0.8826865), wk = 0.0030395 k( 259) = ( 0.5938187 0.1780858 -0.8735096), wk = 0.0030395 k( 260) = ( 0.6094552 0.1827751 -0.8643327), wk = 0.0030395 k( 261) = ( 0.6250916 0.1874645 -0.8551558), wk = 0.0030395 k( 262) = ( 0.6407281 0.1921539 -0.8459790), wk = 0.0030395 k( 263) = ( 0.6563645 0.1968432 -0.8368021), wk = 0.0030395 k( 264) = ( 0.6563645 0.1968432 -0.8368021), wk = 0.0030395 k( 265) = ( 0.6529653 0.1958238 -0.8166158), wk = 0.0030395 k( 266) = ( 0.6495661 0.1948044 -0.7964294), wk = 0.0030395 k( 267) = ( 0.6461668 0.1937849 -0.7762431), wk = 0.0030395 k( 268) = ( 0.6427676 0.1927655 -0.7560568), wk = 0.0030395 k( 269) = ( 0.6393684 0.1917461 -0.7358704), wk = 0.0030395 k( 270) = ( 0.6359691 0.1907267 -0.7156841), wk = 0.0030395 k( 271) = ( 0.6325699 0.1897072 -0.6954978), wk = 0.0030395 k( 272) = ( 0.6291707 0.1886878 -0.6753115), wk = 0.0030395 k( 273) = ( 0.6257715 0.1876684 -0.6551252), wk = 0.0030395 k( 274) = ( 0.6223722 0.1866490 -0.6349388), wk = 0.0030395 k( 275) = ( 0.6189730 0.1856295 -0.6147525), wk = 0.0030395 k( 276) = ( 0.6155738 0.1846101 -0.5945662), wk = 0.0030395 k( 277) = ( 0.6121745 0.1835907 -0.5743798), wk = 0.0030395 k( 278) = ( 0.6087753 0.1825712 -0.5541935), wk = 0.0030395 k( 279) = ( 0.6053761 0.1815518 -0.5340072), wk = 0.0030395 k( 280) = ( 0.6019769 0.1805324 -0.5138209), wk = 0.0030395 k( 281) = ( 0.5985776 0.1795130 -0.4936345), wk = 0.0030395 k( 282) = ( 0.5951784 0.1784935 -0.4734482), wk = 0.0030395 k( 283) = ( 0.5917792 0.1774741 -0.4532619), wk = 0.0030395 k( 284) = ( 0.5883799 0.1764547 -0.4330756), wk = 0.0030395 k( 285) = ( 0.5849807 0.1754353 -0.4128892), wk = 0.0030395 k( 286) = ( 0.5815815 0.1744158 -0.3927029), wk = 0.0030395 k( 287) = ( 0.5781823 0.1733964 -0.3725166), wk = 0.0030395 k( 288) = ( 0.5747830 0.1723770 -0.3523302), wk = 0.0030395 k( 289) = ( 0.5713838 0.1713576 -0.3321439), wk = 0.0030395 k( 290) = ( 0.5679846 0.1703381 -0.3119576), wk = 0.0030395 k( 291) = ( 0.5645853 0.1693187 -0.2917713), wk = 0.0030395 k( 292) = ( 0.5611861 0.1682993 -0.2715850), wk = 0.0030395 k( 293) = ( 0.5577869 0.1672799 -0.2513986), wk = 0.0030395 k( 294) = ( 0.5543877 0.1662604 -0.2312123), wk = 0.0030395 k( 295) = ( 0.5509884 0.1652410 -0.2110260), wk = 0.0030395 k( 296) = ( 0.5475892 0.1642216 -0.1908397), wk = 0.0030395 k( 297) = ( 0.5441900 0.1632022 -0.1706533), wk = 0.0030395 k( 298) = ( 0.5407907 0.1621827 -0.1504670), wk = 0.0030395 k( 299) = ( 0.5373915 0.1611633 -0.1302807), wk = 0.0030395 k( 300) = ( 0.5339923 0.1601439 -0.1100944), wk = 0.0030395 k( 301) = ( 0.5305931 0.1591244 -0.0899080), wk = 0.0030395 k( 302) = ( 0.5271938 0.1581050 -0.0697217), wk = 0.0030395 k( 303) = ( 0.5237946 0.1570856 -0.0495354), wk = 0.0030395 k( 304) = ( 0.5203954 0.1560662 -0.0293491), wk = 0.0030395 k( 305) = ( 0.5169961 0.1550467 -0.0091627), wk = 0.0030395 k( 306) = ( 0.5135969 0.1540273 0.0110236), wk = 0.0030395 k( 307) = ( 0.5101977 0.1530079 0.0312099), wk = 0.0030395 k( 308) = ( 0.5067985 0.1519885 0.0513962), wk = 0.0030395 k( 309) = ( 0.5033992 0.1509690 0.0715826), wk = 0.0030395 k( 310) = ( 0.5000000 0.1499496 0.0917689), wk = 0.0030395 k( 311) = ( 0.5000000 -0.7586386 -0.4642855), wk = 0.0030395 k( 312) = ( 0.5173738 -0.7503080 -0.4591872), wk = 0.0030395 k( 313) = ( 0.5347477 -0.7419775 -0.4540889), wk = 0.0030395 k( 314) = ( 0.5521215 -0.7336470 -0.4489907), wk = 0.0030395 k( 315) = ( 0.5694953 -0.7253164 -0.4438924), wk = 0.0030395 k( 316) = ( 0.5868692 -0.7169859 -0.4387941), wk = 0.0030395 k( 317) = ( 0.6042430 -0.7086553 -0.4336959), wk = 0.0030395 k( 318) = ( 0.6216168 -0.7003248 -0.4285976), wk = 0.0030395 k( 319) = ( 0.6389907 -0.6919943 -0.4234993), wk = 0.0030395 k( 320) = ( 0.6563645 -0.6836637 -0.4184010), wk = 0.0030395 k( 321) = ( 0.6737384 -0.6753332 -0.4133028), wk = 0.0030395 k( 322) = ( 0.6911122 -0.6670027 -0.4082045), wk = 0.0030395 k( 323) = ( 0.7084860 -0.6586721 -0.4031062), wk = 0.0030395 k( 324) = ( 0.7258599 -0.6503416 -0.3980079), wk = 0.0030395 k( 325) = ( 0.7432337 -0.6420111 -0.3929097), wk = 0.0030395 k( 326) = ( 0.7606076 -0.6336806 -0.3878114), wk = 0.0030395 k( 327) = ( 0.7779814 -0.6253500 -0.3827131), wk = 0.0030395 k( 328) = ( 0.7953552 -0.6170195 -0.3776149), wk = 0.0030395 k( 329) = ( 0.8127290 -0.6086889 -0.3725166), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0100000 -0.0000000 -0.0000000), wk = 0.0030395 k( 3) = ( 0.0200000 -0.0000000 -0.0000000), wk = 0.0030395 k( 4) = ( 0.0300000 -0.0000000 -0.0000000), wk = 0.0030395 k( 5) = ( 0.0400000 -0.0000000 -0.0000000), wk = 0.0030395 k( 6) = ( 0.0500000 -0.0000000 0.0000000), wk = 0.0030395 k( 7) = ( 0.0600000 -0.0000000 -0.0000000), wk = 0.0030395 k( 8) = ( 0.0700000 -0.0000000 -0.0000000), wk = 0.0030395 k( 9) = ( 0.0800000 -0.0000000 -0.0000000), wk = 0.0030395 k( 10) = ( 0.0900000 -0.0000000 -0.0000000), wk = 0.0030395 k( 11) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0030395 k( 12) = ( 0.1100000 -0.0000000 -0.0000000), wk = 0.0030395 k( 13) = ( 0.1200000 -0.0000000 -0.0000000), wk = 0.0030395 k( 14) = ( 0.1300000 -0.0000000 -0.0000000), wk = 0.0030395 k( 15) = ( 0.1400000 -0.0000000 -0.0000000), wk = 0.0030395 k( 16) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0030395 k( 17) = ( 0.1600000 -0.0000000 -0.0000000), wk = 0.0030395 k( 18) = ( 0.1700000 -0.0000000 -0.0000000), wk = 0.0030395 k( 19) = ( 0.1800000 -0.0000000 -0.0000000), wk = 0.0030395 k( 20) = ( 0.1900000 -0.0000000 -0.0000000), wk = 0.0030395 k( 21) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0030395 k( 22) = ( 0.2100000 -0.0000000 -0.0000000), wk = 0.0030395 k( 23) = ( 0.2200000 -0.0000000 -0.0000000), wk = 0.0030395 k( 24) = ( 0.2300000 -0.0000000 -0.0000000), wk = 0.0030395 k( 25) = ( 0.2400000 -0.0000000 -0.0000000), wk = 0.0030395 k( 26) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0030395 k( 27) = ( 0.2600000 -0.0000000 -0.0000000), wk = 0.0030395 k( 28) = ( 0.2700000 -0.0000000 -0.0000000), wk = 0.0030395 k( 29) = ( 0.2800000 -0.0000000 -0.0000000), wk = 0.0030395 k( 30) = ( 0.2900000 -0.0000000 -0.0000000), wk = 0.0030395 k( 31) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0030395 k( 32) = ( 0.3100000 -0.0000000 -0.0000000), wk = 0.0030395 k( 33) = ( 0.3200000 -0.0000000 -0.0000000), wk = 0.0030395 k( 34) = ( 0.3300000 -0.0000000 -0.0000000), wk = 0.0030395 k( 35) = ( 0.3400000 -0.0000000 -0.0000000), wk = 0.0030395 k( 36) = ( 0.3500000 0.0000000 -0.0000000), wk = 0.0030395 k( 37) = ( 0.3600000 -0.0000000 -0.0000000), wk = 0.0030395 k( 38) = ( 0.3700000 -0.0000000 -0.0000000), wk = 0.0030395 k( 39) = ( 0.3800000 -0.0000000 -0.0000000), wk = 0.0030395 k( 40) = ( 0.3900000 0.0000000 0.0000000), wk = 0.0030395 k( 41) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0030395 k( 42) = ( 0.4100000 -0.0000000 -0.0000000), wk = 0.0030395 k( 43) = ( 0.4200000 -0.0000000 -0.0000000), wk = 0.0030395 k( 44) = ( 0.4300000 -0.0000000 -0.0000000), wk = 0.0030395 k( 45) = ( 0.4400000 -0.0000000 -0.0000000), wk = 0.0030395 k( 46) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0030395 k( 47) = ( 0.4600000 -0.0000000 -0.0000000), wk = 0.0030395 k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0030395 k( 49) = ( 0.4800000 -0.0000000 -0.0000000), wk = 0.0030395 k( 50) = ( 0.4900000 -0.0000000 -0.0000000), wk = 0.0030395 k( 51) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030395 k( 52) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030395 k( 53) = ( 0.5000000 0.0058522 -0.0058522), wk = 0.0030395 k( 54) = ( 0.5000000 0.0117044 -0.0117044), wk = 0.0030395 k( 55) = ( 0.5000000 0.0175566 -0.0175567), wk = 0.0030395 k( 56) = ( 0.5000000 0.0234089 -0.0234089), wk = 0.0030395 k( 57) = ( 0.5000000 0.0292611 -0.0292611), wk = 0.0030395 k( 58) = ( 0.5000000 0.0351133 -0.0351133), wk = 0.0030395 k( 59) = ( 0.5000000 0.0409655 -0.0409655), wk = 0.0030395 k( 60) = ( 0.5000000 0.0468177 -0.0468177), wk = 0.0030395 k( 61) = ( 0.5000000 0.0526699 -0.0526700), wk = 0.0030395 k( 62) = ( 0.5000000 0.0585222 -0.0585222), wk = 0.0030395 k( 63) = ( 0.5000000 0.0643744 -0.0643744), wk = 0.0030395 k( 64) = ( 0.5000000 0.0702266 -0.0702266), wk = 0.0030395 k( 65) = ( 0.5000000 0.0760788 -0.0760788), wk = 0.0030395 k( 66) = ( 0.5000000 0.0819310 -0.0819310), wk = 0.0030395 k( 67) = ( 0.5000000 0.0877833 -0.0877833), wk = 0.0030395 k( 68) = ( 0.5000000 0.0936355 -0.0936355), wk = 0.0030395 k( 69) = ( 0.5000000 0.0994877 -0.0994877), wk = 0.0030395 k( 70) = ( 0.5000000 0.1053399 -0.1053399), wk = 0.0030395 k( 71) = ( 0.5000000 0.1111921 -0.1111921), wk = 0.0030395 k( 72) = ( 0.5000000 0.1170443 -0.1170443), wk = 0.0030395 k( 73) = ( 0.5000000 0.1228966 -0.1228966), wk = 0.0030395 k( 74) = ( 0.5000000 0.1287488 -0.1287488), wk = 0.0030395 k( 75) = ( 0.5000000 0.1346010 -0.1346010), wk = 0.0030395 k( 76) = ( 0.5000000 0.1404532 -0.1404532), wk = 0.0030395 k( 77) = ( 0.5000000 0.1463054 -0.1463054), wk = 0.0030395 k( 78) = ( 0.5000000 0.1521576 -0.1521576), wk = 0.0030395 k( 79) = ( 0.5000000 0.1580099 -0.1580099), wk = 0.0030395 k( 80) = ( 0.5000000 0.1638621 -0.1638621), wk = 0.0030395 k( 81) = ( 0.5000000 0.1697143 -0.1697143), wk = 0.0030395 k( 82) = ( 0.5000000 0.1755665 -0.1755665), wk = 0.0030395 k( 83) = ( 0.5000000 0.1814187 -0.1814187), wk = 0.0030395 k( 84) = ( 0.5000000 0.1872709 -0.1872710), wk = 0.0030395 k( 85) = ( 0.8127290 0.5000000 0.1872709), wk = 0.0030395 k( 86) = ( 0.8068285 0.5000000 0.1931715), wk = 0.0030395 k( 87) = ( 0.8009280 0.5000000 0.1990720), wk = 0.0030395 k( 88) = ( 0.7950274 0.5000000 0.2049726), wk = 0.0030395 k( 89) = ( 0.7891269 0.5000000 0.2108731), wk = 0.0030395 k( 90) = ( 0.7832263 0.5000000 0.2167737), wk = 0.0030395 k( 91) = ( 0.7773258 0.5000000 0.2226742), wk = 0.0030395 k( 92) = ( 0.7714252 0.5000000 0.2285748), wk = 0.0030395 k( 93) = ( 0.7655247 0.5000000 0.2344753), wk = 0.0030395 k( 94) = ( 0.7596241 0.5000000 0.2403759), wk = 0.0030395 k( 95) = ( 0.7537236 0.5000000 0.2462764), wk = 0.0030395 k( 96) = ( 0.7478230 0.5000000 0.2521770), wk = 0.0030395 k( 97) = ( 0.7419225 0.5000000 0.2580775), wk = 0.0030395 k( 98) = ( 0.7360219 0.5000000 0.2639781), wk = 0.0030395 k( 99) = ( 0.7301214 0.5000000 0.2698786), wk = 0.0030395 k( 100) = ( 0.7242208 0.5000000 0.2757792), wk = 0.0030395 k( 101) = ( 0.7183203 0.5000000 0.2816797), wk = 0.0030395 k( 102) = ( 0.7124197 0.5000000 0.2875803), wk = 0.0030395 k( 103) = ( 0.7065192 0.5000000 0.2934808), wk = 0.0030395 k( 104) = ( 0.7006186 0.5000000 0.2993814), wk = 0.0030395 k( 105) = ( 0.6947181 0.5000000 0.3052819), wk = 0.0030395 k( 106) = ( 0.6888175 0.5000000 0.3111825), wk = 0.0030395 k( 107) = ( 0.6829170 0.5000000 0.3170830), wk = 0.0030395 k( 108) = ( 0.6770164 0.5000000 0.3229835), wk = 0.0030395 k( 109) = ( 0.6711159 0.5000000 0.3288841), wk = 0.0030395 k( 110) = ( 0.6652153 0.5000000 0.3347846), wk = 0.0030395 k( 111) = ( 0.6593148 0.5000000 0.3406852), wk = 0.0030395 k( 112) = ( 0.6534142 0.5000000 0.3465857), wk = 0.0030395 k( 113) = ( 0.6475137 0.5000000 0.3524863), wk = 0.0030395 k( 114) = ( 0.6416132 0.5000000 0.3583868), wk = 0.0030395 k( 115) = ( 0.6357126 0.5000000 0.3642874), wk = 0.0030395 k( 116) = ( 0.6298121 0.5000000 0.3701879), wk = 0.0030395 k( 117) = ( 0.6239115 0.5000000 0.3760885), wk = 0.0030395 k( 118) = ( 0.6180110 0.5000000 0.3819890), wk = 0.0030395 k( 119) = ( 0.6121104 0.5000000 0.3878896), wk = 0.0030395 k( 120) = ( 0.6062099 0.5000000 0.3937901), wk = 0.0030395 k( 121) = ( 0.6003093 0.5000000 0.3996907), wk = 0.0030395 k( 122) = ( 0.5944088 0.5000000 0.4055912), wk = 0.0030395 k( 123) = ( 0.5885082 0.5000000 0.4114918), wk = 0.0030395 k( 124) = ( 0.5826077 0.5000000 0.4173923), wk = 0.0030395 k( 125) = ( 0.5767071 0.5000000 0.4232929), wk = 0.0030395 k( 126) = ( 0.5708066 0.5000000 0.4291934), wk = 0.0030395 k( 127) = ( 0.5649060 0.5000000 0.4350940), wk = 0.0030395 k( 128) = ( 0.5590055 0.5000000 0.4409945), wk = 0.0030395 k( 129) = ( 0.5531049 0.5000000 0.4468951), wk = 0.0030395 k( 130) = ( 0.5472044 0.5000000 0.4527956), wk = 0.0030395 k( 131) = ( 0.5413038 0.5000000 0.4586962), wk = 0.0030395 k( 132) = ( 0.5354033 0.5000000 0.4645967), wk = 0.0030395 k( 133) = ( 0.5295027 0.5000000 0.4704973), wk = 0.0030395 k( 134) = ( 0.5236022 0.5000000 0.4763978), wk = 0.0030395 k( 135) = ( 0.5177016 0.5000000 0.4822984), wk = 0.0030395 k( 136) = ( 0.5118011 0.5000000 0.4881989), wk = 0.0030395 k( 137) = ( 0.5059006 0.5000000 0.4940994), wk = 0.0030395 k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 140) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0030395 k( 141) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0030395 k( 142) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0030395 k( 143) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0030395 k( 144) = ( 0.4038462 0.4038461 0.4038461), wk = 0.0030395 k( 145) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0030395 k( 146) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0030395 k( 147) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0030395 k( 148) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0030395 k( 149) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0030395 k( 150) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0030395 k( 151) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0030395 k( 152) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 153) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0030395 k( 154) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0030395 k( 155) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0030395 k( 156) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0030395 k( 157) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0030395 k( 158) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0030395 k( 159) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0030395 k( 160) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0030395 k( 161) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0030395 k( 162) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0030395 k( 163) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0030395 k( 164) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0030395 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 167) = ( 0.0059248 -0.0000000 -0.0059248), wk = 0.0030395 k( 168) = ( 0.0118495 -0.0000000 -0.0118495), wk = 0.0030395 k( 169) = ( 0.0177742 -0.0000000 -0.0177742), wk = 0.0030395 k( 170) = ( 0.0236990 -0.0000000 -0.0236990), wk = 0.0030395 k( 171) = ( 0.0296238 -0.0000000 -0.0296237), wk = 0.0030395 k( 172) = ( 0.0355485 -0.0000000 -0.0355485), wk = 0.0030395 k( 173) = ( 0.0414733 -0.0000000 -0.0414733), wk = 0.0030395 k( 174) = ( 0.0473980 -0.0000000 -0.0473980), wk = 0.0030395 k( 175) = ( 0.0533228 -0.0000000 -0.0533227), wk = 0.0030395 k( 176) = ( 0.0592475 -0.0000000 -0.0592475), wk = 0.0030395 k( 177) = ( 0.0651722 -0.0000000 -0.0651722), wk = 0.0030395 k( 178) = ( 0.0710970 -0.0000000 -0.0710970), wk = 0.0030395 k( 179) = ( 0.0770217 -0.0000000 -0.0770217), wk = 0.0030395 k( 180) = ( 0.0829465 -0.0000000 -0.0829465), wk = 0.0030395 k( 181) = ( 0.0888712 -0.0000000 -0.0888712), wk = 0.0030395 k( 182) = ( 0.0947960 -0.0000000 -0.0947960), wk = 0.0030395 k( 183) = ( 0.1007207 -0.0000000 -0.1007207), wk = 0.0030395 k( 184) = ( 0.1066455 -0.0000000 -0.1066455), wk = 0.0030395 k( 185) = ( 0.1125702 -0.0000000 -0.1125702), wk = 0.0030395 k( 186) = ( 0.1184950 -0.0000000 -0.1184950), wk = 0.0030395 k( 187) = ( 0.1244197 -0.0000000 -0.1244197), wk = 0.0030395 k( 188) = ( 0.1303445 -0.0000000 -0.1303445), wk = 0.0030395 k( 189) = ( 0.1362692 -0.0000000 -0.1362692), wk = 0.0030395 k( 190) = ( 0.1421940 -0.0000000 -0.1421940), wk = 0.0030395 k( 191) = ( 0.1481187 -0.0000000 -0.1481187), wk = 0.0030395 k( 192) = ( 0.1540435 -0.0000000 -0.1540435), wk = 0.0030395 k( 193) = ( 0.1599682 -0.0000000 -0.1599682), wk = 0.0030395 k( 194) = ( 0.1658930 0.0000000 -0.1658930), wk = 0.0030395 k( 195) = ( 0.1718177 -0.0000000 -0.1718177), wk = 0.0030395 k( 196) = ( 0.1777425 -0.0000000 -0.1777425), wk = 0.0030395 k( 197) = ( 0.1836672 -0.0000000 -0.1836672), wk = 0.0030395 k( 198) = ( 0.1895920 -0.0000000 -0.1895920), wk = 0.0030395 k( 199) = ( 0.1955167 -0.0000000 -0.1955167), wk = 0.0030395 k( 200) = ( 0.2014415 -0.0000000 -0.2014415), wk = 0.0030395 k( 201) = ( 0.2073662 -0.0000000 -0.2073662), wk = 0.0030395 k( 202) = ( 0.2132910 -0.0000000 -0.2132910), wk = 0.0030395 k( 203) = ( 0.2192157 -0.0000000 -0.2192157), wk = 0.0030395 k( 204) = ( 0.2251405 -0.0000000 -0.2251405), wk = 0.0030395 k( 205) = ( 0.2310652 -0.0000000 -0.2310652), wk = 0.0030395 k( 206) = ( 0.2369900 -0.0000000 -0.2369900), wk = 0.0030395 k( 207) = ( 0.2429147 -0.0000000 -0.2429147), wk = 0.0030395 k( 208) = ( 0.2488395 -0.0000000 -0.2488395), wk = 0.0030395 k( 209) = ( 0.2547642 0.0000000 -0.2547642), wk = 0.0030395 k( 210) = ( 0.2606890 -0.0000000 -0.2606890), wk = 0.0030395 k( 211) = ( 0.2666137 -0.0000000 -0.2666137), wk = 0.0030395 k( 212) = ( 0.2725385 -0.0000000 -0.2725385), wk = 0.0030395 k( 213) = ( 0.2784632 -0.0000000 -0.2784632), wk = 0.0030395 k( 214) = ( 0.2843880 -0.0000000 -0.2843880), wk = 0.0030395 k( 215) = ( 0.2903127 -0.0000000 -0.2903127), wk = 0.0030395 k( 216) = ( 0.2962375 -0.0000000 -0.2962375), wk = 0.0030395 k( 217) = ( 0.3021622 0.0000000 -0.3021622), wk = 0.0030395 k( 218) = ( 0.3080870 -0.0000000 -0.3080870), wk = 0.0030395 k( 219) = ( 0.3140117 -0.0000000 -0.3140117), wk = 0.0030395 k( 220) = ( 0.3199365 -0.0000000 -0.3199365), wk = 0.0030395 k( 221) = ( 0.3258612 -0.0000000 -0.3258612), wk = 0.0030395 k( 222) = ( 0.3317860 -0.0000000 -0.3317860), wk = 0.0030395 k( 223) = ( 0.3377107 -0.0000000 -0.3377107), wk = 0.0030395 k( 224) = ( 0.3436355 0.0000000 -0.3436355), wk = 0.0030395 k( 225) = ( 0.6563645 0.3436355 -0.0000000), wk = 0.0030395 k( 226) = ( 0.6505732 0.3494267 -0.0000000), wk = 0.0030395 k( 227) = ( 0.6447820 0.3552180 -0.0000000), wk = 0.0030395 k( 228) = ( 0.6389907 0.3610093 -0.0000000), wk = 0.0030395 k( 229) = ( 0.6331994 0.3668006 -0.0000000), wk = 0.0030395 k( 230) = ( 0.6274081 0.3725919 -0.0000000), wk = 0.0030395 k( 231) = ( 0.6216168 0.3783831 -0.0000000), wk = 0.0030395 k( 232) = ( 0.6158256 0.3841744 -0.0000000), wk = 0.0030395 k( 233) = ( 0.6100343 0.3899657 -0.0000000), wk = 0.0030395 k( 234) = ( 0.6042430 0.3957570 -0.0000000), wk = 0.0030395 k( 235) = ( 0.5984517 0.4015483 -0.0000000), wk = 0.0030395 k( 236) = ( 0.5926605 0.4073395 -0.0000000), wk = 0.0030395 k( 237) = ( 0.5868692 0.4131308 -0.0000000), wk = 0.0030395 k( 238) = ( 0.5810779 0.4189221 -0.0000000), wk = 0.0030395 k( 239) = ( 0.5752866 0.4247134 -0.0000000), wk = 0.0030395 k( 240) = ( 0.5694953 0.4305046 -0.0000000), wk = 0.0030395 k( 241) = ( 0.5637041 0.4362959 -0.0000000), wk = 0.0030395 k( 242) = ( 0.5579128 0.4420872 -0.0000000), wk = 0.0030395 k( 243) = ( 0.5521215 0.4478785 -0.0000000), wk = 0.0030395 k( 244) = ( 0.5463302 0.4536698 -0.0000000), wk = 0.0030395 k( 245) = ( 0.5405389 0.4594610 -0.0000000), wk = 0.0030395 k( 246) = ( 0.5347477 0.4652523 -0.0000000), wk = 0.0030395 k( 247) = ( 0.5289564 0.4710436 -0.0000000), wk = 0.0030395 k( 248) = ( 0.5231651 0.4768349 -0.0000000), wk = 0.0030395 k( 249) = ( 0.5173738 0.4826262 -0.0000000), wk = 0.0030395 k( 250) = ( 0.5115826 0.4884174 -0.0000000), wk = 0.0030395 k( 251) = ( 0.5057913 0.4942087 -0.0000000), wk = 0.0030395 k( 252) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 253) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 254) = ( 0.5156365 0.5156365 0.0187271), wk = 0.0030395 k( 255) = ( 0.5312729 0.5312729 0.0374542), wk = 0.0030395 k( 256) = ( 0.5469094 0.5469094 0.0561813), wk = 0.0030395 k( 257) = ( 0.5625458 0.5625458 0.0749084), wk = 0.0030395 k( 258) = ( 0.5781823 0.5781823 0.0936355), wk = 0.0030395 k( 259) = ( 0.5938187 0.5938187 0.1123626), wk = 0.0030395 k( 260) = ( 0.6094552 0.6094552 0.1310897), wk = 0.0030395 k( 261) = ( 0.6250916 0.6250916 0.1498168), wk = 0.0030395 k( 262) = ( 0.6407281 0.6407281 0.1685438), wk = 0.0030395 k( 263) = ( 0.6563645 0.6563645 0.1872709), wk = 0.0030395 k( 264) = ( 0.6563645 0.6563645 0.1872709), wk = 0.0030395 k( 265) = ( 0.6529653 0.6529653 0.1940694), wk = 0.0030395 k( 266) = ( 0.6495661 0.6495661 0.2008679), wk = 0.0030395 k( 267) = ( 0.6461668 0.6461668 0.2076663), wk = 0.0030395 k( 268) = ( 0.6427676 0.6427676 0.2144648), wk = 0.0030395 k( 269) = ( 0.6393684 0.6393684 0.2212632), wk = 0.0030395 k( 270) = ( 0.6359691 0.6359691 0.2280617), wk = 0.0030395 k( 271) = ( 0.6325699 0.6325699 0.2348601), wk = 0.0030395 k( 272) = ( 0.6291707 0.6291707 0.2416586), wk = 0.0030395 k( 273) = ( 0.6257715 0.6257715 0.2484571), wk = 0.0030395 k( 274) = ( 0.6223722 0.6223722 0.2552555), wk = 0.0030395 k( 275) = ( 0.6189730 0.6189730 0.2620540), wk = 0.0030395 k( 276) = ( 0.6155738 0.6155738 0.2688524), wk = 0.0030395 k( 277) = ( 0.6121745 0.6121745 0.2756509), wk = 0.0030395 k( 278) = ( 0.6087753 0.6087753 0.2824493), wk = 0.0030395 k( 279) = ( 0.6053761 0.6053761 0.2892478), wk = 0.0030395 k( 280) = ( 0.6019769 0.6019769 0.2960463), wk = 0.0030395 k( 281) = ( 0.5985776 0.5985776 0.3028447), wk = 0.0030395 k( 282) = ( 0.5951784 0.5951784 0.3096432), wk = 0.0030395 k( 283) = ( 0.5917792 0.5917792 0.3164416), wk = 0.0030395 k( 284) = ( 0.5883799 0.5883799 0.3232401), wk = 0.0030395 k( 285) = ( 0.5849807 0.5849807 0.3300386), wk = 0.0030395 k( 286) = ( 0.5815815 0.5815815 0.3368370), wk = 0.0030395 k( 287) = ( 0.5781823 0.5781823 0.3436355), wk = 0.0030395 k( 288) = ( 0.5747830 0.5747830 0.3504339), wk = 0.0030395 k( 289) = ( 0.5713838 0.5713838 0.3572324), wk = 0.0030395 k( 290) = ( 0.5679846 0.5679846 0.3640308), wk = 0.0030395 k( 291) = ( 0.5645853 0.5645853 0.3708293), wk = 0.0030395 k( 292) = ( 0.5611861 0.5611861 0.3776278), wk = 0.0030395 k( 293) = ( 0.5577869 0.5577869 0.3844262), wk = 0.0030395 k( 294) = ( 0.5543877 0.5543877 0.3912247), wk = 0.0030395 k( 295) = ( 0.5509884 0.5509884 0.3980231), wk = 0.0030395 k( 296) = ( 0.5475892 0.5475892 0.4048216), wk = 0.0030395 k( 297) = ( 0.5441900 0.5441900 0.4116200), wk = 0.0030395 k( 298) = ( 0.5407907 0.5407907 0.4184185), wk = 0.0030395 k( 299) = ( 0.5373915 0.5373915 0.4252170), wk = 0.0030395 k( 300) = ( 0.5339923 0.5339923 0.4320154), wk = 0.0030395 k( 301) = ( 0.5305931 0.5305931 0.4388139), wk = 0.0030395 k( 302) = ( 0.5271938 0.5271938 0.4456123), wk = 0.0030395 k( 303) = ( 0.5237946 0.5237946 0.4524108), wk = 0.0030395 k( 304) = ( 0.5203954 0.5203954 0.4592092), wk = 0.0030395 k( 305) = ( 0.5169961 0.5169961 0.4660077), wk = 0.0030395 k( 306) = ( 0.5135969 0.5135969 0.4728062), wk = 0.0030395 k( 307) = ( 0.5101977 0.5101977 0.4796046), wk = 0.0030395 k( 308) = ( 0.5067985 0.5067985 0.4864031), wk = 0.0030395 k( 309) = ( 0.5033992 0.5033992 0.4932015), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 311) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030395 k( 312) = ( 0.5173738 0.0190909 0.0190909), wk = 0.0030395 k( 313) = ( 0.5347477 0.0381817 0.0381817), wk = 0.0030395 k( 314) = ( 0.5521215 0.0572726 0.0572726), wk = 0.0030395 k( 315) = ( 0.5694953 0.0763634 0.0763634), wk = 0.0030395 k( 316) = ( 0.5868692 0.0954543 0.0954543), wk = 0.0030395 k( 317) = ( 0.6042430 0.1145452 0.1145452), wk = 0.0030395 k( 318) = ( 0.6216168 0.1336360 0.1336360), wk = 0.0030395 k( 319) = ( 0.6389907 0.1527269 0.1527269), wk = 0.0030395 k( 320) = ( 0.6563645 0.1718177 0.1718177), wk = 0.0030395 k( 321) = ( 0.6737384 0.1909086 0.1909086), wk = 0.0030395 k( 322) = ( 0.6911122 0.2099995 0.2099995), wk = 0.0030395 k( 323) = ( 0.7084860 0.2290903 0.2290903), wk = 0.0030395 k( 324) = ( 0.7258599 0.2481812 0.2481812), wk = 0.0030395 k( 325) = ( 0.7432337 0.2672720 0.2672720), wk = 0.0030395 k( 326) = ( 0.7606076 0.2863629 0.2863629), wk = 0.0030395 k( 327) = ( 0.7779814 0.3054537 0.3054537), wk = 0.0030395 k( 328) = ( 0.7953552 0.3245446 0.3245446), wk = 0.0030395 k( 329) = ( 0.8127290 0.3436355 0.3436355), wk = 0.0030395 Dense grid: 31965 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 23651 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 182, 32) NL pseudopotentials 0.09 Mb ( 91, 62) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 889) G-vector shells 0.01 Mb ( 766) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 182, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./NiBr2.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 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 4.6 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.2 secs Computing kpt #: 7 total cpu time spent up to now is 5.5 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.0 secs Computing kpt #: 10 total cpu time spent up to now is 6.3 secs Computing kpt #: 11 total cpu time spent up to now is 6.5 secs Computing kpt #: 12 total cpu time spent up to now is 6.8 secs Computing kpt #: 13 total cpu time spent up to now is 7.1 secs Computing kpt #: 14 total cpu time spent up to now is 7.3 secs Computing kpt #: 15 total cpu time spent up to now is 7.6 secs Computing kpt #: 16 total cpu time spent up to now is 7.9 secs Computing kpt #: 17 total cpu time spent up to now is 8.1 secs Computing kpt #: 18 total cpu time spent up to now is 8.4 secs Computing kpt #: 19 total cpu time spent up to now is 8.7 secs Computing kpt #: 20 total cpu time spent up to now is 8.9 secs Computing kpt #: 21 total cpu time spent up to now is 9.2 secs Computing kpt #: 22 total cpu time spent up to now is 9.5 secs Computing kpt #: 23 total cpu time spent up to now is 9.7 secs Computing kpt #: 24 total cpu time spent up to now is 10.0 secs Computing kpt #: 25 total cpu time spent up to now is 10.3 secs Computing kpt #: 26 total cpu time spent up to now is 10.5 secs Computing kpt #: 27 total cpu time spent up to now is 10.8 secs Computing kpt #: 28 total cpu time spent up to now is 11.1 secs Computing kpt #: 29 total cpu time spent up to now is 11.4 secs Computing kpt #: 30 total cpu time spent up to now is 11.7 secs Computing kpt #: 31 total cpu time spent up to now is 12.0 secs Computing kpt #: 32 total cpu time spent up to now is 12.2 secs Computing kpt #: 33 total cpu time spent up to now is 12.6 secs Computing kpt #: 34 total cpu time spent up to now is 12.9 secs Computing kpt #: 35 total cpu time spent up to now is 13.3 secs Computing kpt #: 36 total cpu time spent up to now is 13.6 secs Computing kpt #: 37 total cpu time spent up to now is 13.9 secs Computing kpt #: 38 total cpu time spent up to now is 14.2 secs Computing kpt #: 39 total cpu time spent up to now is 14.5 secs Computing kpt #: 40 total cpu time spent up to now is 14.8 secs Computing kpt #: 41 total cpu time spent up to now is 15.2 secs Computing kpt #: 42 total cpu time spent up to now is 15.5 secs Computing kpt #: 43 total cpu time spent up to now is 15.8 secs Computing kpt #: 44 total cpu time spent up to now is 16.1 secs Computing kpt #: 45 total cpu time spent up to now is 16.5 secs Computing kpt #: 46 total cpu time spent up to now is 16.8 secs Computing kpt #: 47 total cpu time spent up to now is 17.1 secs Computing kpt #: 48 total cpu time spent up to now is 17.4 secs Computing kpt #: 49 total cpu time spent up to now is 17.8 secs Computing kpt #: 50 total cpu time spent up to now is 18.1 secs Computing kpt #: 51 total cpu time spent up to now is 18.4 secs Computing kpt #: 52 total cpu time spent up to now is 18.7 secs Computing kpt #: 53 total cpu time spent up to now is 19.1 secs Computing kpt #: 54 total cpu time spent up to now is 19.4 secs Computing kpt #: 55 total cpu time spent up to now is 19.7 secs Computing kpt #: 56 total cpu time spent up to now is 20.1 secs Computing kpt #: 57 total cpu time spent up to now is 20.3 secs Computing kpt #: 58 total cpu time spent up to now is 20.6 secs Computing kpt #: 59 total cpu time spent up to now is 21.0 secs Computing kpt #: 60 total cpu time spent up to now is 21.2 secs Computing kpt #: 61 total cpu time spent up to now is 21.6 secs Computing kpt #: 62 total cpu time spent up to now is 21.9 secs Computing kpt #: 63 total cpu time spent up to now is 22.3 secs Computing kpt #: 64 total cpu time spent up to now is 22.6 secs Computing kpt #: 65 total cpu time spent up to now is 22.8 secs Computing kpt #: 66 total cpu time spent up to now is 23.1 secs Computing kpt #: 67 total cpu time spent up to now is 23.4 secs Computing kpt #: 68 total cpu time spent up to now is 23.7 secs Computing kpt #: 69 total cpu time spent up to now is 24.0 secs Computing kpt #: 70 total cpu time spent up to now is 24.4 secs Computing kpt #: 71 total cpu time spent up to now is 24.7 secs Computing kpt #: 72 total cpu time spent up to now is 25.1 secs Computing kpt #: 73 total cpu time spent up to now is 25.3 secs Computing kpt #: 74 total cpu time spent up to now is 25.6 secs Computing kpt #: 75 total cpu time spent up to now is 25.9 secs Computing kpt #: 76 total cpu time spent up to now is 26.2 secs Computing kpt #: 77 total cpu time spent up to now is 26.5 secs Computing kpt #: 78 total cpu time spent up to now is 26.7 secs Computing kpt #: 79 total cpu time spent up to now is 27.0 secs Computing kpt #: 80 total cpu time spent up to now is 27.3 secs Computing kpt #: 81 total cpu time spent up to now is 27.6 secs Computing kpt #: 82 total cpu time spent up to now is 27.8 secs Computing kpt #: 83 total cpu time spent up to now is 28.1 secs Computing kpt #: 84 total cpu time spent up to now is 28.4 secs Computing kpt #: 85 total cpu time spent up to now is 28.7 secs Computing kpt #: 86 total cpu time spent up to now is 29.0 secs Computing kpt #: 87 total cpu time spent up to now is 29.2 secs Computing kpt #: 88 total cpu time spent up to now is 29.5 secs Computing kpt #: 89 total cpu time spent up to now is 29.8 secs Computing kpt #: 90 total cpu time spent up to now is 30.1 secs Computing kpt #: 91 total cpu time spent up to now is 30.4 secs Computing kpt #: 92 total cpu time spent up to now is 30.6 secs Computing kpt #: 93 total cpu time spent up to now is 30.9 secs Computing kpt #: 94 total cpu time spent up to now is 31.2 secs Computing kpt #: 95 total cpu time spent up to now is 31.5 secs Computing kpt #: 96 total cpu time spent up to now is 31.8 secs Computing kpt #: 97 total cpu time spent up to now is 32.1 secs Computing kpt #: 98 total cpu time spent up to now is 32.3 secs Computing kpt #: 99 total cpu time spent up to now is 32.6 secs Computing kpt #: 100 total cpu time spent up to now is 32.9 secs Computing kpt #: 101 total cpu time spent up to now is 33.2 secs Computing kpt #: 102 total cpu time spent up to now is 33.5 secs Computing kpt #: 103 total cpu time spent up to now is 33.7 secs Computing kpt #: 104 total cpu time spent up to now is 34.0 secs Computing kpt #: 105 total cpu time spent up to now is 34.3 secs Computing kpt #: 106 total cpu time spent up to now is 34.6 secs Computing kpt #: 107 total cpu time spent up to now is 34.9 secs Computing kpt #: 108 total cpu time spent up to now is 35.2 secs Computing kpt #: 109 total cpu time spent up to now is 35.5 secs Computing kpt #: 110 total cpu time spent up to now is 35.8 secs Computing kpt #: 111 total cpu time spent up to now is 36.0 secs Computing kpt #: 112 total cpu time spent up to now is 36.3 secs Computing kpt #: 113 total cpu time spent up to now is 36.7 secs Computing kpt #: 114 total cpu time spent up to now is 37.0 secs Computing kpt #: 115 total cpu time spent up to now is 37.4 secs Computing kpt #: 116 total cpu time spent up to now is 37.7 secs Computing kpt #: 117 total cpu time spent up to now is 38.0 secs Computing kpt #: 118 total cpu time spent up to now is 38.3 secs Computing kpt #: 119 total cpu time spent up to now is 38.6 secs Computing kpt #: 120 total cpu time spent up to now is 38.9 secs Computing kpt #: 121 total cpu time spent up to now is 39.2 secs Computing kpt #: 122 total cpu time spent up to now is 39.5 secs Computing kpt #: 123 total cpu time spent up to now is 39.7 secs Computing kpt #: 124 total cpu time spent up to now is 40.0 secs Computing kpt #: 125 total cpu time spent up to now is 40.3 secs Computing kpt #: 126 total cpu time spent up to now is 40.6 secs Computing kpt #: 127 total cpu time spent up to now is 40.9 secs Computing kpt #: 128 total cpu time spent up to now is 41.2 secs Computing kpt #: 129 total cpu time spent up to now is 41.5 secs Computing kpt #: 130 total cpu time spent up to now is 41.7 secs Computing kpt #: 131 total cpu time spent up to now is 42.0 secs Computing kpt #: 132 total cpu time spent up to now is 42.3 secs Computing kpt #: 133 total cpu time spent up to now is 42.6 secs Computing kpt #: 134 total cpu time spent up to now is 43.0 secs Computing kpt #: 135 total cpu time spent up to now is 43.3 secs Computing kpt #: 136 total cpu time spent up to now is 43.6 secs Computing kpt #: 137 total cpu time spent up to now is 44.0 secs Computing kpt #: 138 total cpu time spent up to now is 44.3 secs Computing kpt #: 139 total cpu time spent up to now is 44.6 secs Computing kpt #: 140 total cpu time spent up to now is 45.0 secs Computing kpt #: 141 total cpu time spent up to now is 45.3 secs Computing kpt #: 142 total cpu time spent up to now is 45.6 secs Computing kpt #: 143 total cpu time spent up to now is 45.9 secs Computing kpt #: 144 total cpu time spent up to now is 46.3 secs Computing kpt #: 145 total cpu time spent up to now is 46.6 secs Computing kpt #: 146 total cpu time spent up to now is 46.9 secs Computing kpt #: 147 total cpu time spent up to now is 47.2 secs Computing kpt #: 148 total cpu time spent up to now is 47.5 secs Computing kpt #: 149 total cpu time spent up to now is 47.8 secs Computing kpt #: 150 total cpu time spent up to now is 48.0 secs Computing kpt #: 151 total cpu time spent up to now is 48.4 secs Computing kpt #: 152 total cpu time spent up to now is 48.7 secs Computing kpt #: 153 total cpu time spent up to now is 49.0 secs Computing kpt #: 154 total cpu time spent up to now is 49.3 secs Computing kpt #: 155 total cpu time spent up to now is 49.6 secs Computing kpt #: 156 total cpu time spent up to now is 49.9 secs Computing kpt #: 157 total cpu time spent up to now is 50.2 secs Computing kpt #: 158 total cpu time spent up to now is 50.4 secs Computing kpt #: 159 total cpu time spent up to now is 50.7 secs Computing kpt #: 160 total cpu time spent up to now is 51.0 secs Computing kpt #: 161 total cpu time spent up to now is 51.3 secs Computing kpt #: 162 total cpu time spent up to now is 51.7 secs Computing kpt #: 163 total cpu time spent up to now is 52.0 secs Computing kpt #: 164 total cpu time spent up to now is 52.3 secs Computing kpt #: 165 total cpu time spent up to now is 52.6 secs Computing kpt #: 166 total cpu time spent up to now is 52.9 secs Computing kpt #: 167 total cpu time spent up to now is 53.2 secs Computing kpt #: 168 total cpu time spent up to now is 53.5 secs Computing kpt #: 169 total cpu time spent up to now is 53.8 secs Computing kpt #: 170 total cpu time spent up to now is 54.1 secs Computing kpt #: 171 total cpu time spent up to now is 54.4 secs Computing kpt #: 172 total cpu time spent up to now is 54.6 secs Computing kpt #: 173 total cpu time spent up to now is 54.9 secs Computing kpt #: 174 total cpu time spent up to now is 55.2 secs Computing kpt #: 175 total cpu time spent up to now is 55.5 secs Computing kpt #: 176 total cpu time spent up to now is 55.8 secs Computing kpt #: 177 total cpu time spent up to now is 56.0 secs Computing kpt #: 178 total cpu time spent up to now is 56.3 secs Computing kpt #: 179 total cpu time spent up to now is 56.5 secs Computing kpt #: 180 total cpu time spent up to now is 56.8 secs Computing kpt #: 181 total cpu time spent up to now is 57.1 secs Computing kpt #: 182 total cpu time spent up to now is 57.3 secs Computing kpt #: 183 total cpu time spent up to now is 57.6 secs Computing kpt #: 184 total cpu time spent up to now is 57.9 secs Computing kpt #: 185 total cpu time spent up to now is 58.2 secs Computing kpt #: 186 total cpu time spent up to now is 58.4 secs Computing kpt #: 187 total cpu time spent up to now is 58.7 secs Computing kpt #: 188 total cpu time spent up to now is 59.0 secs Computing kpt #: 189 total cpu time spent up to now is 59.2 secs Computing kpt #: 190 total cpu time spent up to now is 59.5 secs Computing kpt #: 191 total cpu time spent up to now is 59.7 secs Computing kpt #: 192 total cpu time spent up to now is 60.0 secs Computing kpt #: 193 total cpu time spent up to now is 60.3 secs Computing kpt #: 194 total cpu time spent up to now is 60.6 secs Computing kpt #: 195 total cpu time spent up to now is 60.8 secs Computing kpt #: 196 total cpu time spent up to now is 61.1 secs Computing kpt #: 197 total cpu time spent up to now is 61.4 secs Computing kpt #: 198 total cpu time spent up to now is 61.7 secs Computing kpt #: 199 total cpu time spent up to now is 61.9 secs Computing kpt #: 200 total cpu time spent up to now is 62.2 secs Computing kpt #: 201 total cpu time spent up to now is 62.5 secs Computing kpt #: 202 total cpu time spent up to now is 62.8 secs Computing kpt #: 203 total cpu time spent up to now is 63.1 secs Computing kpt #: 204 total cpu time spent up to now is 63.4 secs Computing kpt #: 205 total cpu time spent up to now is 63.7 secs Computing kpt #: 206 total cpu time spent up to now is 64.0 secs Computing kpt #: 207 total cpu time spent up to now is 64.3 secs Computing kpt #: 208 total cpu time spent up to now is 64.6 secs Computing kpt #: 209 total cpu time spent up to now is 65.0 secs Computing kpt #: 210 total cpu time spent up to now is 65.3 secs Computing kpt #: 211 total cpu time spent up to now is 65.6 secs Computing kpt #: 212 total cpu time spent up to now is 65.9 secs Computing kpt #: 213 total cpu time spent up to now is 66.3 secs Computing kpt #: 214 total cpu time spent up to now is 66.6 secs Computing kpt #: 215 total cpu time spent up to now is 66.8 secs Computing kpt #: 216 total cpu time spent up to now is 67.1 secs Computing kpt #: 217 total cpu time spent up to now is 67.4 secs Computing kpt #: 218 total cpu time spent up to now is 67.7 secs Computing kpt #: 219 total cpu time spent up to now is 68.0 secs Computing kpt #: 220 total cpu time spent up to now is 68.3 secs Computing kpt #: 221 total cpu time spent up to now is 68.5 secs Computing kpt #: 222 total cpu time spent up to now is 68.8 secs Computing kpt #: 223 total cpu time spent up to now is 69.1 secs Computing kpt #: 224 total cpu time spent up to now is 69.4 secs Computing kpt #: 225 total cpu time spent up to now is 69.6 secs Computing kpt #: 226 total cpu time spent up to now is 69.9 secs Computing kpt #: 227 total cpu time spent up to now is 70.2 secs Computing kpt #: 228 total cpu time spent up to now is 70.4 secs Computing kpt #: 229 total cpu time spent up to now is 70.7 secs Computing kpt #: 230 total cpu time spent up to now is 71.0 secs Computing kpt #: 231 total cpu time spent up to now is 71.2 secs Computing kpt #: 232 total cpu time spent up to now is 71.5 secs Computing kpt #: 233 total cpu time spent up to now is 71.8 secs Computing kpt #: 234 total cpu time spent up to now is 72.0 secs Computing kpt #: 235 total cpu time spent up to now is 72.3 secs Computing kpt #: 236 total cpu time spent up to now is 72.6 secs Computing kpt #: 237 total cpu time spent up to now is 72.9 secs Computing kpt #: 238 total cpu time spent up to now is 73.1 secs Computing kpt #: 239 total cpu time spent up to now is 73.4 secs Computing kpt #: 240 total cpu time spent up to now is 73.7 secs Computing kpt #: 241 total cpu time spent up to now is 74.0 secs Computing kpt #: 242 total cpu time spent up to now is 74.3 secs Computing kpt #: 243 total cpu time spent up to now is 74.5 secs Computing kpt #: 244 total cpu time spent up to now is 74.8 secs Computing kpt #: 245 total cpu time spent up to now is 75.1 secs Computing kpt #: 246 total cpu time spent up to now is 75.3 secs Computing kpt #: 247 total cpu time spent up to now is 75.6 secs Computing kpt #: 248 total cpu time spent up to now is 75.9 secs Computing kpt #: 249 total cpu time spent up to now is 76.1 secs Computing kpt #: 250 total cpu time spent up to now is 76.4 secs Computing kpt #: 251 total cpu time spent up to now is 76.6 secs Computing kpt #: 252 total cpu time spent up to now is 76.9 secs Computing kpt #: 253 total cpu time spent up to now is 77.2 secs Computing kpt #: 254 total cpu time spent up to now is 77.4 secs Computing kpt #: 255 total cpu time spent up to now is 77.7 secs Computing kpt #: 256 total cpu time spent up to now is 77.9 secs Computing kpt #: 257 total cpu time spent up to now is 78.2 secs Computing kpt #: 258 total cpu time spent up to now is 78.4 secs Computing kpt #: 259 total cpu time spent up to now is 78.7 secs Computing kpt #: 260 total cpu time spent up to now is 79.0 secs Computing kpt #: 261 total cpu time spent up to now is 79.2 secs Computing kpt #: 262 total cpu time spent up to now is 79.5 secs Computing kpt #: 263 total cpu time spent up to now is 79.7 secs Computing kpt #: 264 total cpu time spent up to now is 80.0 secs Computing kpt #: 265 total cpu time spent up to now is 80.3 secs Computing kpt #: 266 total cpu time spent up to now is 80.5 secs Computing kpt #: 267 total cpu time spent up to now is 80.8 secs Computing kpt #: 268 total cpu time spent up to now is 81.1 secs Computing kpt #: 269 total cpu time spent up to now is 81.3 secs Computing kpt #: 270 total cpu time spent up to now is 81.6 secs Computing kpt #: 271 total cpu time spent up to now is 81.9 secs Computing kpt #: 272 total cpu time spent up to now is 82.1 secs Computing kpt #: 273 total cpu time spent up to now is 82.4 secs Computing kpt #: 274 total cpu time spent up to now is 82.7 secs Computing kpt #: 275 total cpu time spent up to now is 83.0 secs Computing kpt #: 276 total cpu time spent up to now is 83.2 secs Computing kpt #: 277 total cpu time spent up to now is 83.5 secs Computing kpt #: 278 total cpu time spent up to now is 83.8 secs Computing kpt #: 279 total cpu time spent up to now is 84.0 secs Computing kpt #: 280 total cpu time spent up to now is 84.3 secs Computing kpt #: 281 total cpu time spent up to now is 84.6 secs Computing kpt #: 282 total cpu time spent up to now is 84.9 secs Computing kpt #: 283 total cpu time spent up to now is 85.1 secs Computing kpt #: 284 total cpu time spent up to now is 85.4 secs Computing kpt #: 285 total cpu time spent up to now is 85.7 secs Computing kpt #: 286 total cpu time spent up to now is 86.0 secs Computing kpt #: 287 total cpu time spent up to now is 86.3 secs Computing kpt #: 288 total cpu time spent up to now is 86.5 secs Computing kpt #: 289 total cpu time spent up to now is 86.8 secs Computing kpt #: 290 total cpu time spent up to now is 87.1 secs Computing kpt #: 291 total cpu time spent up to now is 87.4 secs Computing kpt #: 292 total cpu time spent up to now is 87.7 secs Computing kpt #: 293 total cpu time spent up to now is 87.9 secs Computing kpt #: 294 total cpu time spent up to now is 88.2 secs Computing kpt #: 295 total cpu time spent up to now is 88.5 secs Computing kpt #: 296 total cpu time spent up to now is 88.8 secs Computing kpt #: 297 total cpu time spent up to now is 89.0 secs Computing kpt #: 298 total cpu time spent up to now is 89.3 secs Computing kpt #: 299 total cpu time spent up to now is 89.6 secs Computing kpt #: 300 total cpu time spent up to now is 89.9 secs Computing kpt #: 301 total cpu time spent up to now is 90.2 secs Computing kpt #: 302 total cpu time spent up to now is 90.5 secs Computing kpt #: 303 total cpu time spent up to now is 90.8 secs Computing kpt #: 304 total cpu time spent up to now is 91.1 secs Computing kpt #: 305 total cpu time spent up to now is 91.5 secs Computing kpt #: 306 total cpu time spent up to now is 91.8 secs Computing kpt #: 307 total cpu time spent up to now is 92.1 secs Computing kpt #: 308 total cpu time spent up to now is 92.4 secs Computing kpt #: 309 total cpu time spent up to now is 92.8 secs Computing kpt #: 310 total cpu time spent up to now is 93.1 secs Computing kpt #: 311 total cpu time spent up to now is 93.4 secs Computing kpt #: 312 total cpu time spent up to now is 93.8 secs Computing kpt #: 313 total cpu time spent up to now is 94.1 secs Computing kpt #: 314 total cpu time spent up to now is 94.4 secs Computing kpt #: 315 total cpu time spent up to now is 94.7 secs Computing kpt #: 316 total cpu time spent up to now is 95.0 secs Computing kpt #: 317 total cpu time spent up to now is 95.3 secs Computing kpt #: 318 total cpu time spent up to now is 95.6 secs Computing kpt #: 319 total cpu time spent up to now is 95.9 secs Computing kpt #: 320 total cpu time spent up to now is 96.2 secs Computing kpt #: 321 total cpu time spent up to now is 96.4 secs Computing kpt #: 322 total cpu time spent up to now is 96.7 secs Computing kpt #: 323 total cpu time spent up to now is 97.0 secs Computing kpt #: 324 total cpu time spent up to now is 97.3 secs Computing kpt #: 325 total cpu time spent up to now is 97.6 secs Computing kpt #: 326 total cpu time spent up to now is 97.8 secs Computing kpt #: 327 total cpu time spent up to now is 98.1 secs Computing kpt #: 328 total cpu time spent up to now is 98.4 secs Computing kpt #: 329 total cpu time spent up to now is 98.6 secs ethr = 4.17E-08, avg # of iterations = 17.8 total cpu time spent up to now is 98.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2937 PWs) bands (ev): -10.8153 -10.8153 -9.9964 -9.9964 -0.4303 -0.4303 1.6267 1.6267 1.7904 1.7904 3.0037 3.0037 3.5520 3.5520 3.6540 3.6540 3.6629 3.6629 3.6887 3.6887 3.9478 3.9478 5.1953 5.1953 5.3216 5.3216 8.1745 8.1745 9.8289 9.8289 12.6489 12.6489 k = 0.0100-0.0152-0.0093 ( 2936 PWs) bands (ev): -10.8147 -10.8147 -9.9962 -9.9962 -0.4293 -0.4293 1.6259 1.6259 1.7896 1.7896 3.0002 3.0002 3.5392 3.5392 3.6465 3.6465 3.6713 3.6713 3.6958 3.6958 3.9498 3.9498 5.1941 5.1941 5.3200 5.3200 8.1800 8.1800 9.8344 9.8344 12.6457 12.6457 k = 0.0200-0.0303-0.0186 ( 2936 PWs) bands (ev): -10.8129 -10.8129 -9.9955 -9.9955 -0.4264 -0.4264 1.6234 1.6234 1.7873 1.7873 2.9897 2.9897 3.5081 3.5081 3.6320 3.6320 3.6894 3.6894 3.7097 3.7097 3.9554 3.9554 5.1907 5.1907 5.3151 5.3151 8.1965 8.1965 9.8506 9.8506 12.6322 12.6322 k = 0.0300-0.0455-0.0279 ( 2934 PWs) bands (ev): -10.8099 -10.8099 -9.9944 -9.9944 -0.4216 -0.4216 1.6192 1.6192 1.7836 1.7836 2.9721 2.9721 3.4674 3.4674 3.6161 3.6161 3.7080 3.7080 3.7258 3.7258 3.9642 3.9642 5.1848 5.1848 5.3075 5.3075 8.2237 8.2237 9.8775 9.8775 12.6018 12.6018 k = 0.0400-0.0607-0.0371 ( 2940 PWs) bands (ev): -10.8056 -10.8056 -9.9929 -9.9929 -0.4148 -0.4148 1.6130 1.6130 1.7789 1.7789 2.9472 2.9472 3.4212 3.4212 3.5999 3.5999 3.7223 3.7223 3.7448 3.7448 3.9755 3.9755 5.1764 5.1764 5.2974 5.2974 8.2612 8.2612 9.9144 9.9144 12.5545 12.5545 k = 0.0500-0.0759-0.0464 ( 2940 PWs) bands (ev): -10.8003 -10.8003 -9.9909 -9.9909 -0.4062 -0.4062 1.6045 1.6045 1.7735 1.7735 2.9147 2.9147 3.3717 3.3717 3.5839 3.5839 3.7324 3.7324 3.7656 3.7656 3.9886 3.9886 5.1652 5.1652 5.2855 5.2855 8.3085 8.3085 9.9609 9.9609 12.4944 12.4944 k = 0.0600-0.0910-0.0557 ( 2940 PWs) bands (ev): -10.7937 -10.7937 -9.9885 -9.9885 -0.3957 -0.3957 1.5934 1.5934 1.7677 1.7677 2.8744 2.8744 3.3206 3.3206 3.5678 3.5678 3.7395 3.7395 3.7868 3.7868 4.0026 4.0026 5.1512 5.1512 5.2726 5.2726 8.3650 8.3650 10.0162 10.0162 12.4253 12.4253 k = 0.0700-0.1062-0.0650 ( 2940 PWs) bands (ev): -10.7860 -10.7860 -9.9857 -9.9857 -0.3833 -0.3833 1.5796 1.5796 1.7620 1.7620 2.8262 2.8262 3.2692 3.2692 3.5514 3.5514 3.7445 3.7445 3.8076 3.8076 4.0171 4.0171 5.1343 5.1343 5.2592 5.2592 8.4299 8.4299 10.0794 10.0794 12.3504 12.3504 k = 0.0800-0.1214-0.0743 ( 2937 PWs) bands (ev): -10.7771 -10.7771 -9.9826 -9.9826 -0.3692 -0.3692 1.5628 1.5628 1.7566 1.7566 2.7700 2.7700 3.2185 3.2185 3.5344 3.5344 3.7479 3.7479 3.8279 3.8279 4.0314 4.0314 5.1149 5.1149 5.2459 5.2459 8.5025 8.5025 10.1496 10.1496 12.2722 12.2722 k = 0.0900-0.1366-0.0836 ( 2937 PWs) bands (ev): -10.7671 -10.7671 -9.9790 -9.9790 -0.3532 -0.3532 1.5430 1.5430 1.7518 1.7518 2.7061 2.7061 3.1691 3.1691 3.5164 3.5164 3.7501 3.7501 3.8474 3.8474 4.0454 4.0454 5.0933 5.0933 5.2328 5.2328 8.5819 8.5819 10.2254 10.2254 12.1931 12.1931 k = 0.1000-0.1517-0.0929 ( 2935 PWs) bands (ev): -10.7560 -10.7560 -9.9751 -9.9751 -0.3356 -0.3356 1.5202 1.5202 1.7477 1.7477 2.6353 2.6353 3.1215 3.1215 3.4970 3.4970 3.7513 3.7513 3.8661 3.8661 4.0588 4.0588 5.0702 5.0702 5.2202 5.2202 8.6671 8.6671 10.3054 10.3054 12.1152 12.1152 k = 0.1100-0.1669-0.1021 ( 2936 PWs) bands (ev): -10.7439 -10.7439 -9.9709 -9.9709 -0.3163 -0.3163 1.4945 1.4945 1.7443 1.7443 2.5583 2.5583 3.0757 3.0757 3.4760 3.4760 3.7518 3.7518 3.8837 3.8837 4.0715 4.0715 5.0464 5.0464 5.2080 5.2080 8.7572 8.7572 10.3879 10.3879 12.0410 12.0410 k = 0.1200-0.1821-0.1114 ( 2936 PWs) bands (ev): -10.7306 -10.7306 -9.9663 -9.9663 -0.2954 -0.2954 1.4662 1.4662 1.7415 1.7415 2.4762 2.4762 3.0315 3.0315 3.4529 3.4529 3.7515 3.7515 3.9003 3.9003 4.0834 4.0834 5.0226 5.0226 5.1963 5.1963 8.8513 8.8513 10.4707 10.4707 11.9729 11.9729 k = 0.1300-0.1972-0.1207 ( 2934 PWs) bands (ev): -10.7164 -10.7164 -9.9615 -9.9615 -0.2730 -0.2730 1.4354 1.4354 1.7392 1.7392 2.3900 2.3900 2.9888 2.9888 3.4274 3.4274 3.7507 3.7507 3.9157 3.9157 4.0945 4.0945 4.9995 4.9995 5.1850 5.1850 8.9482 8.9482 10.5511 10.5511 11.9140 11.9140 k = 0.1400-0.2124-0.1300 ( 2935 PWs) bands (ev): -10.7012 -10.7012 -9.9564 -9.9564 -0.2492 -0.2492 1.4024 1.4024 1.7375 1.7375 2.3007 2.3007 2.9473 2.9473 3.3995 3.3995 3.7495 3.7495 3.9299 3.9299 4.1047 4.1047 4.9775 4.9775 5.1742 5.1742 9.0469 9.0469 10.6258 10.6258 11.8677 11.8677 k = 0.1500-0.2276-0.1393 ( 2936 PWs) bands (ev): -10.6850 -10.6850 -9.9511 -9.9511 -0.2241 -0.2241 1.3674 1.3674 1.7360 1.7360 2.2092 2.2092 2.9068 2.9068 3.3689 3.3689 3.7479 3.7479 3.9428 3.9428 4.1140 4.1140 4.9572 4.9572 5.1638 5.1638 9.1462 9.1462 10.6910 10.6910 11.8382 11.8382 k = 0.1600-0.2428-0.1486 ( 2939 PWs) bands (ev): -10.6680 -10.6680 -9.9455 -9.9455 -0.1978 -0.1978 1.3306 1.3306 1.7348 1.7348 2.1166 2.1166 2.8673 2.8673 3.3357 3.3357 3.7459 3.7459 3.9544 3.9544 4.1224 4.1224 4.9387 4.9387 5.1540 5.1540 9.2449 9.2449 10.7427 10.7427 11.8295 11.8295 k = 0.1700-0.2579-0.1579 ( 2941 PWs) bands (ev): -10.6500 -10.6500 -9.9398 -9.9398 -0.1705 -0.1705 1.2922 1.2922 1.7337 1.7337 2.0236 2.0236 2.8285 2.8285 3.2998 3.2998 3.7438 3.7438 3.9646 3.9646 4.1300 4.1300 4.9224 4.9224 5.1447 5.1447 9.3416 9.3416 10.7784 10.7784 11.8444 11.8444 k = 0.1800-0.2731-0.1671 ( 2944 PWs) bands (ev): -10.6312 -10.6312 -9.9340 -9.9340 -0.1423 -0.1423 1.2522 1.2522 1.7323 1.7323 1.9314 1.9314 2.7905 2.7905 3.2613 3.2613 3.7414 3.7414 3.9735 3.9735 4.1367 4.1367 4.9084 4.9084 5.1362 5.1362 9.4345 9.4345 10.7981 10.7981 11.8834 11.8834 k = 0.1900-0.2883-0.1764 ( 2948 PWs) bands (ev): -10.6117 -10.6117 -9.9281 -9.9281 -0.1136 -0.1136 1.2109 1.2109 1.7294 1.7294 1.8418 1.8418 2.7531 2.7531 3.2205 3.2205 3.7388 3.7388 3.9810 3.9810 4.1425 4.1425 4.8966 4.8966 5.1283 5.1283 9.5221 9.5221 10.8046 10.8046 11.9443 11.9443 k = 0.2000-0.3035-0.1857 ( 2949 PWs) bands (ev): -10.5914 -10.5914 -9.9221 -9.9221 -0.0845 -0.0845 1.1682 1.1682 1.7145 1.7145 1.7661 1.7661 2.7164 2.7164 3.1776 3.1776 3.7361 3.7361 3.9872 3.9872 4.1475 4.1475 4.8870 4.8870 5.1212 5.1212 9.6021 9.6021 10.8025 10.8025 12.0228 12.0228 k = 0.2100-0.3186-0.1950 ( 2950 PWs) bands (ev): -10.5704 -10.5704 -9.9161 -9.9161 -0.0554 -0.0554 1.1244 1.1244 1.6497 1.6497 1.7430 1.7430 2.6804 2.6804 3.1328 3.1328 3.7333 3.7333 3.9920 3.9920 4.1516 4.1516 4.8794 4.8794 5.1148 5.1148 9.6723 9.6723 10.7973 10.7973 12.1144 12.1144 k = 0.2200-0.3338-0.2043 ( 2956 PWs) bands (ev): -10.5488 -10.5488 -9.9101 -9.9101 -0.0266 -0.0266 1.0796 1.0796 1.5685 1.5685 1.7395 1.7395 2.6450 2.6450 3.0865 3.0865 3.7304 3.7304 3.9954 3.9954 4.1548 4.1548 4.8736 4.8736 5.1093 5.1093 9.7307 9.7307 10.7938 10.7938 12.2146 12.2146 k = 0.2300-0.3490-0.2136 ( 2952 PWs) bands (ev): -10.5266 -10.5266 -9.9041 -9.9041 0.0012 0.0012 1.0338 1.0338 1.4889 1.4889 1.7385 1.7385 2.6102 2.6102 3.0390 3.0390 3.7274 3.7274 3.9976 3.9976 4.1573 4.1573 4.8697 4.8697 5.1045 5.1045 9.7752 9.7752 10.7959 10.7959 12.3199 12.3199 k = 0.2400-0.3641-0.2229 ( 2952 PWs) bands (ev): -10.5040 -10.5040 -9.8983 -9.8983 0.0276 0.0276 0.9873 0.9873 1.4135 1.4135 1.7381 1.7381 2.5761 2.5761 2.9907 2.9907 3.7243 3.7243 3.9985 3.9985 4.1589 4.1589 4.8672 4.8672 5.1005 5.1005 9.8049 9.8049 10.8055 10.8055 12.4273 12.4273 k = 0.2500-0.3793-0.2321 ( 2959 PWs) bands (ev): -10.4808 -10.4808 -9.8927 -9.8927 0.0516 0.0516 0.9404 0.9404 1.3433 1.3433 1.7380 1.7380 2.5426 2.5426 2.9418 2.9418 3.7212 3.7212 3.9983 3.9983 4.1596 4.1596 4.8661 4.8661 5.0973 5.0973 9.8200 9.8200 10.8232 10.8232 12.5339 12.5339 k = 0.2600-0.3945-0.2414 ( 2957 PWs) bands (ev): -10.4573 -10.4573 -9.8872 -9.8872 0.0725 0.0725 0.8937 0.8937 1.2793 1.2793 1.7381 1.7381 2.5098 2.5098 2.8927 2.8927 3.7181 3.7181 3.9969 3.9969 4.1596 4.1596 4.8662 4.8662 5.0948 5.0948 9.8219 9.8219 10.8476 10.8476 12.6375 12.6375 k = 0.2700-0.4097-0.2507 ( 2964 PWs) bands (ev): -10.4335 -10.4335 -9.8820 -9.8820 0.0889 0.0889 0.8482 0.8482 1.2221 1.2221 1.7382 1.7382 2.4775 2.4775 2.8438 2.8438 3.7150 3.7150 3.9945 3.9945 4.1586 4.1586 4.8673 4.8673 5.0929 5.0929 9.8128 9.8128 10.8767 10.8767 12.7355 12.7355 k = 0.2800-0.4248-0.2600 ( 2961 PWs) bands (ev): -10.4094 -10.4094 -9.8771 -9.8771 0.0996 0.0996 0.8046 0.8046 1.1722 1.1722 1.7383 1.7383 2.4458 2.4458 2.7952 2.7952 3.7118 3.7118 3.9911 3.9911 4.1569 4.1569 4.8694 4.8694 5.0917 5.0917 9.7952 9.7952 10.9077 10.9077 12.8253 12.8253 k = 0.2900-0.4400-0.2693 ( 2961 PWs) bands (ev): -10.3851 -10.3851 -9.8725 -9.8725 0.1034 0.1034 0.7642 0.7642 1.1302 1.1302 1.7384 1.7384 2.4146 2.4146 2.7474 2.7474 3.7087 3.7087 3.9869 3.9869 4.1542 4.1542 4.8722 4.8722 5.0911 5.0911 9.7714 9.7714 10.9381 10.9381 12.9034 12.9034 k = 0.3000-0.4552-0.2786 ( 2961 PWs) bands (ev): -10.3606 -10.3606 -9.8684 -9.8684 0.0992 0.0992 0.7275 0.7275 1.0966 1.0966 1.7385 1.7385 2.3839 2.3839 2.7006 2.7006 3.7056 3.7056 3.9820 3.9820 4.1508 4.1508 4.8757 4.8757 5.0909 5.0909 9.7436 9.7436 10.9658 10.9658 12.9647 12.9647 k = 0.3100-0.4704-0.2879 ( 2962 PWs) bands (ev): -10.3362 -10.3362 -9.8647 -9.8647 0.0866 0.0866 0.6950 0.6950 1.0718 1.0718 1.7386 1.7386 2.3535 2.3535 2.6551 2.6551 3.7025 3.7025 3.9764 3.9764 4.1465 4.1465 4.8798 4.8798 5.0911 5.0911 9.7132 9.7132 10.9894 10.9894 13.0031 13.0031 k = 0.3200-0.4855-0.2971 ( 2960 PWs) bands (ev): -10.3117 -10.3117 -9.8614 -9.8614 0.0657 0.0657 0.6661 0.6661 1.0562 1.0562 1.7386 1.7386 2.3233 2.3233 2.6112 2.6112 3.6995 3.6995 3.9702 3.9702 4.1414 4.1414 4.8844 4.8844 5.0917 5.0917 9.6816 9.6816 11.0079 11.0079 13.0154 13.0154 k = 0.3300-0.5007-0.3064 ( 2960 PWs) bands (ev): -10.2874 -10.2874 -9.8587 -9.8587 0.0376 0.0376 0.6400 0.6400 1.0498 1.0498 1.7386 1.7386 2.2931 2.2931 2.5691 2.5691 3.6965 3.6965 3.9637 3.9637 4.1355 4.1355 4.8892 4.8892 5.0927 5.0927 9.6496 9.6496 11.0206 11.0206 13.0059 13.0059 k = 0.3400-0.5159-0.3157 ( 2962 PWs) bands (ev): -10.2632 -10.2632 -9.8566 -9.8566 0.0039 0.0039 0.6156 0.6156 1.0523 1.0523 1.7385 1.7385 2.2628 2.2628 2.5292 2.5292 3.6936 3.6936 3.9569 3.9569 4.1289 4.1289 4.8944 4.8944 5.0938 5.0938 9.6180 9.6180 11.0276 11.0276 12.9823 12.9823 k = 0.3500-0.5310-0.3250 ( 2964 PWs) bands (ev): -10.2393 -10.2393 -9.8552 -9.8552 -0.0338 -0.0338 0.5922 0.5922 1.0628 1.0628 1.7384 1.7384 2.2323 2.2323 2.4917 2.4917 3.6907 3.6907 3.9498 3.9498 4.1217 4.1217 4.8998 4.8998 5.0951 5.0951 9.5872 9.5872 11.0291 11.0291 12.9515 12.9515 k = 0.3600-0.5462-0.3343 ( 2962 PWs) bands (ev): -10.2157 -10.2157 -9.8544 -9.8544 -0.0739 -0.0739 0.5693 0.5693 1.0803 1.0803 1.7383 1.7383 2.2014 2.2014 2.4569 2.4569 3.6879 3.6879 3.9428 3.9428 4.1141 4.1141 4.9053 4.9053 5.0966 5.0966 9.5578 9.5578 11.0256 11.0256 12.9178 12.9178 k = 0.3700-0.5614-0.3436 ( 2964 PWs) bands (ev): -10.1924 -10.1924 -9.8543 -9.8543 -0.1150 -0.1150 0.5470 0.5470 1.1036 1.1036 1.7381 1.7381 2.1698 2.1698 2.4249 2.4249 3.6852 3.6852 3.9356 3.9356 4.1060 4.1060 4.9108 4.9108 5.0982 5.0982 9.5298 9.5298 11.0178 11.0178 12.8837 12.8837 k = 0.3800-0.5766-0.3529 ( 2964 PWs) bands (ev): -10.1697 -10.1697 -9.8550 -9.8550 -0.1559 -0.1559 0.5252 0.5252 1.1313 1.1313 1.7379 1.7379 2.1377 2.1377 2.3957 2.3957 3.6826 3.6826 3.9286 3.9286 4.0977 4.0977 4.9163 4.9163 5.0998 5.0998 9.5036 9.5036 11.0065 11.0065 12.8509 12.8509 k = 0.3900-0.5917-0.3621 ( 2958 PWs) bands (ev): -10.1475 -10.1475 -9.8564 -9.8564 -0.1958 -0.1958 0.5043 0.5043 1.1625 1.1625 1.7378 1.7378 2.1050 2.1050 2.3695 2.3695 3.6801 3.6801 3.9218 3.9218 4.0893 4.0893 4.9218 4.9218 5.1014 5.1014 9.4794 9.4794 10.9924 10.9924 12.8204 12.8204 k = 0.4000-0.6069-0.3714 ( 2964 PWs) bands (ev): -10.1259 -10.1259 -9.8587 -9.8587 -0.2338 -0.2338 0.4845 0.4845 1.1962 1.1962 1.7376 1.7376 2.0717 2.0717 2.3462 2.3462 3.6777 3.6777 3.9152 3.9152 4.0808 4.0808 4.9270 4.9270 5.1029 5.1029 9.4572 9.4572 10.9765 10.9765 12.7927 12.7927 k = 0.4100-0.6221-0.3807 ( 2962 PWs) bands (ev): -10.1050 -10.1050 -9.8618 -9.8618 -0.2695 -0.2695 0.4660 0.4660 1.2314 1.2314 1.7376 1.7376 2.0381 2.0381 2.3257 2.3257 3.6755 3.6755 3.9089 3.9089 4.0726 4.0726 4.9320 4.9320 5.1044 5.1044 9.4370 9.4370 10.9595 10.9595 12.7682 12.7682 k = 0.4200-0.6373-0.3900 ( 2958 PWs) bands (ev): -10.0850 -10.0850 -9.8657 -9.8657 -0.3023 -0.3023 0.4489 0.4489 1.2676 1.2676 1.7377 1.7377 2.0043 2.0043 2.3079 2.3079 3.6734 3.6734 3.9031 3.9031 4.0648 4.0648 4.9366 4.9366 5.1058 5.1058 9.4189 9.4189 10.9422 10.9422 12.7470 12.7470 k = 0.4300-0.6524-0.3993 ( 2954 PWs) bands (ev): -10.0658 -10.0658 -9.8703 -9.8703 -0.3320 -0.3320 0.4335 0.4335 1.3039 1.3039 1.7380 1.7380 1.9706 1.9706 2.2926 2.2926 3.6715 3.6715 3.8978 3.8978 4.0574 4.0574 4.9409 4.9409 5.1072 5.1072 9.4030 9.4030 10.9252 10.9252 12.7289 12.7289 k = 0.4400-0.6676-0.4086 ( 2958 PWs) bands (ev): -10.0476 -10.0476 -9.8758 -9.8758 -0.3582 -0.3582 0.4200 0.4200 1.3395 1.3395 1.7386 1.7386 1.9374 1.9374 2.2796 2.2796 3.6698 3.6698 3.8930 3.8930 4.0507 4.0507 4.9447 4.9447 5.1083 5.1083 9.3892 9.3892 10.9093 10.9093 12.7140 12.7140 k = 0.4500-0.6828-0.4179 ( 2959 PWs) bands (ev): -10.0306 -10.0306 -9.8819 -9.8819 -0.3808 -0.3808 0.4083 0.4083 1.3737 1.3737 1.7396 1.7396 1.9050 1.9050 2.2688 2.2688 3.6683 3.6683 3.8888 3.8888 4.0449 4.0449 4.9480 4.9480 5.1093 5.1093 9.3776 9.3776 10.8949 10.8949 12.7020 12.7020 k = 0.4600-0.6979-0.4271 ( 2963 PWs) bands (ev): -10.0151 -10.0151 -9.8885 -9.8885 -0.3994 -0.3994 0.3986 0.3986 1.4055 1.4055 1.7414 1.7414 1.8741 1.8741 2.2602 2.2602 3.6671 3.6671 3.8852 3.8852 4.0399 4.0399 4.9508 4.9508 5.1102 5.1102 9.3681 9.3681 10.8825 10.8825 12.6926 12.6926 k = 0.4700-0.7131-0.4364 ( 2959 PWs) bands (ev): -10.0013 -10.0013 -9.8952 -9.8952 -0.4141 -0.4141 0.3910 0.3910 1.4334 1.4334 1.7442 1.7442 1.8456 1.8456 2.2535 2.2535 3.6661 3.6661 3.8825 3.8825 4.0359 4.0359 4.9531 4.9531 5.1109 5.1109 9.3607 9.3607 10.8725 10.8725 12.6857 12.6857 k = 0.4800-0.7283-0.4457 ( 2960 PWs) bands (ev): -9.9900 -9.9900 -9.9015 -9.9015 -0.4246 -0.4246 0.3855 0.3855 1.4557 1.4557 1.7484 1.7484 1.8207 1.8207 2.2488 2.2488 3.6653 3.6653 3.8804 3.8804 4.0330 4.0330 4.9547 4.9547 5.1113 5.1113 9.3555 9.3555 10.8651 10.8651 12.6810 12.6810 k = 0.4900-0.7435-0.4550 ( 2960 PWs) bands (ev): -9.9822 -9.9822 -9.9063 -9.9063 -0.4310 -0.4310 0.3822 0.3822 1.4704 1.4704 1.7538 1.7538 1.8018 1.8018 2.2460 2.2460 3.6649 3.6649 3.8792 3.8792 4.0313 4.0313 4.9557 4.9557 5.1116 5.1116 9.3523 9.3523 10.8606 10.8606 12.6782 12.6782 k = 0.5000-0.7586-0.4643 ( 2960 PWs) bands (ev): -9.9793 -9.9793 -9.9081 -9.9081 -0.4331 -0.4331 0.3811 0.3811 1.4755 1.4755 1.7570 1.7570 1.7938 1.7938 2.2451 2.2451 3.6647 3.6647 3.8788 3.8788 4.0307 4.0307 4.9560 4.9560 5.1117 5.1117 9.3513 9.3513 10.8591 10.8591 12.6773 12.6773 k = 0.5000-0.7586-0.4643 ( 2960 PWs) bands (ev): -9.9793 -9.9793 -9.9081 -9.9081 -0.4331 -0.4331 0.3811 0.3811 1.4755 1.4755 1.7570 1.7570 1.7938 1.7938 2.2451 2.2451 3.6647 3.6647 3.8788 3.8788 4.0307 4.0307 4.9560 4.9560 5.1117 5.1117 9.3513 9.3513 10.8591 10.8591 12.6773 12.6773 k = 0.5000-0.7480-0.4817 ( 2960 PWs) bands (ev): -9.9791 -9.9791 -9.9080 -9.9080 -0.4321 -0.4321 0.3815 0.3815 1.4750 1.4750 1.7547 1.7547 1.7948 1.7948 2.2411 2.2411 3.6666 3.6666 3.8790 3.8790 4.0309 4.0309 4.9561 4.9561 5.1100 5.1100 9.3548 9.3548 10.8659 10.8659 12.6768 12.6768 k = 0.5000-0.7374-0.4990 ( 2962 PWs) bands (ev): -9.9785 -9.9785 -9.9075 -9.9075 -0.4293 -0.4293 0.3826 0.3826 1.4734 1.4734 1.7483 1.7483 1.7972 1.7972 2.2294 2.2294 3.6718 3.6718 3.8798 3.8798 4.0315 4.0315 4.9565 4.9565 5.1048 5.1048 9.3654 9.3654 10.8861 10.8861 12.6754 12.6754 k = 0.5000-0.7267-0.5164 ( 2966 PWs) bands (ev): -9.9775 -9.9775 -9.9068 -9.9068 -0.4246 -0.4246 0.3845 0.3845 1.4706 1.4706 1.7387 1.7387 1.8002 1.8002 2.2105 2.2105 3.6802 3.6802 3.8809 3.8809 4.0325 4.0325 4.9571 4.9571 5.0965 5.0965 9.3829 9.3829 10.9197 10.9197 12.6729 12.6729 k = 0.5000-0.7161-0.5338 ( 2968 PWs) bands (ev): -9.9761 -9.9761 -9.9058 -9.9058 -0.4180 -0.4180 0.3870 0.3870 1.4662 1.4662 1.7266 1.7266 1.8032 1.8032 2.1855 2.1855 3.6912 3.6912 3.8826 3.8826 4.0340 4.0340 4.9579 4.9579 5.0852 5.0852 9.4068 9.4068 10.9662 10.9662 12.6691 12.6691 k = 0.5000-0.7055-0.5512 ( 2968 PWs) bands (ev): -9.9743 -9.9743 -9.9045 -9.9045 -0.4096 -0.4096 0.3903 0.3903 1.4600 1.4600 1.7121 1.7121 1.8059 1.8059 2.1557 2.1557 3.7041 3.7041 3.8847 3.8847 4.0359 4.0359 4.9587 4.9587 5.0713 5.0713 9.4367 9.4367 11.0254 11.0254 12.6639 12.6639 k = 0.5000-0.6948-0.5685 ( 2960 PWs) bands (ev): -9.9722 -9.9722 -9.9030 -9.9030 -0.3994 -0.3994 0.3941 0.3941 1.4514 1.4514 1.6953 1.6953 1.8082 1.8082 2.1226 2.1226 3.7184 3.7184 3.8873 3.8873 4.0383 4.0383 4.9595 4.9595 5.0554 5.0554 9.4720 9.4720 11.0966 11.0966 12.6569 12.6569 k = 0.5000-0.6842-0.5859 ( 2960 PWs) bands (ev): -9.9696 -9.9696 -9.9013 -9.9013 -0.3874 -0.3874 0.3985 0.3985 1.4396 1.4396 1.6763 1.6763 1.8103 1.8103 2.0878 2.0878 3.7332 3.7332 3.8903 3.8903 4.0412 4.0412 4.9599 4.9599 5.0382 5.0382 9.5120 9.5120 11.1792 11.1792 12.6477 12.6477 k = 0.5000-0.6736-0.6033 ( 2958 PWs) bands (ev): -9.9668 -9.9668 -9.8994 -9.8994 -0.3737 -0.3737 0.4035 0.4035 1.4237 1.4237 1.6553 1.6553 1.8122 1.8122 2.0530 2.0530 3.7480 3.7480 3.8937 3.8937 4.0446 4.0446 4.9594 4.9594 5.0206 5.0206 9.5557 9.5557 11.2726 11.2726 12.6360 12.6360 k = 0.5000-0.6629-0.6207 ( 2968 PWs) bands (ev): -9.9636 -9.9636 -9.8972 -9.8972 -0.3583 -0.3583 0.4088 0.4088 1.4028 1.4028 1.6328 1.6328 1.8139 1.8139 2.0199 2.0199 3.7622 3.7622 3.8975 3.8975 4.0485 4.0485 4.9567 4.9567 5.0043 5.0043 9.6022 9.6022 11.3761 11.3761 12.6212 12.6212 k = 0.5000-0.6523-0.6381 ( 2970 PWs) bands (ev): -9.9601 -9.9601 -9.8950 -9.8950 -0.3413 -0.3413 0.4145 0.4145 1.3758 1.3758 1.6092 1.6092 1.8156 1.8156 1.9898 1.9898 3.7755 3.7755 3.9017 3.9017 4.0529 4.0529 4.9494 4.9494 4.9921 4.9921 9.6503 9.6503 11.4889 11.4889 12.6029 12.6029 k = 0.5000-0.6417-0.6554 ( 2972 PWs) bands (ev): -9.9563 -9.9563 -9.8926 -9.8926 -0.3228 -0.3228 0.4204 0.4204 1.3422 1.3422 1.5851 1.5851 1.8174 1.8174 1.9636 1.9636 3.7875 3.7875 3.9064 3.9064 4.0576 4.0576 4.9365 4.9365 4.9857 4.9857 9.6990 9.6990 11.6103 11.6103 12.5805 12.5805 k = 0.5000-0.6310-0.6728 ( 2962 PWs) bands (ev): -9.9523 -9.9523 -9.8901 -9.8901 -0.3028 -0.3028 0.4265 0.4265 1.3018 1.3018 1.5611 1.5611 1.8194 1.8194 1.9419 1.9419 3.7981 3.7981 3.9114 3.9114 4.0627 4.0627 4.9200 4.9200 4.9833 4.9833 9.7470 9.7470 11.7394 11.7394 12.5537 12.5537 k = 0.5000-0.6204-0.6902 ( 2966 PWs) bands (ev): -9.9480 -9.9480 -9.8876 -9.8876 -0.2815 -0.2815 0.4324 0.4324 1.2554 1.2554 1.5372 1.5372 1.8217 1.8217 1.9248 1.9248 3.8070 3.8070 3.9168 3.9168 4.0680 4.0680 4.9024 4.9024 4.9827 4.9827 9.7931 9.7931 11.8753 11.8753 12.5220 12.5220 k = 0.5000-0.6098-0.7076 ( 2968 PWs) bands (ev): -9.9435 -9.9435 -9.8850 -9.8850 -0.2591 -0.2591 0.4381 0.4381 1.2038 1.2038 1.5135 1.5135 1.8244 1.8244 1.9120 1.9120 3.8144 3.8144 3.9225 3.9225 4.0734 4.0734 4.8853 4.8853 4.9827 4.9827 9.8361 9.8361 12.0172 12.0172 12.4852 12.4852 k = 0.5000-0.5991-0.7249 ( 2962 PWs) bands (ev): -9.9389 -9.9389 -9.8826 -9.8826 -0.2357 -0.2357 0.4434 0.4434 1.1486 1.1486 1.4899 1.4899 1.8275 1.8275 1.9033 1.9033 3.8202 3.8202 3.9284 3.9284 4.0788 4.0788 4.8693 4.8693 4.9829 4.9829 9.8749 9.8749 12.1637 12.1637 12.4435 12.4435 k = 0.5000-0.5885-0.7423 ( 2962 PWs) bands (ev): -9.9341 -9.9341 -9.8801 -9.8801 -0.2115 -0.2115 0.4481 0.4481 1.0912 1.0912 1.4664 1.4664 1.8312 1.8312 1.8981 1.8981 3.8246 3.8246 3.9344 3.9344 4.0840 4.0840 4.8548 4.8548 4.9831 4.9831 9.9085 9.9085 12.3108 12.3108 12.4001 12.4001 k = 0.5000-0.5779-0.7597 ( 2962 PWs) bands (ev): -9.9292 -9.9292 -9.8779 -9.8779 -0.1868 -0.1868 0.4518 0.4518 1.0328 1.0328 1.4432 1.4432 1.8354 1.8354 1.8961 1.8961 3.8278 3.8278 3.9403 3.9403 4.0890 4.0890 4.8422 4.8422 4.9831 4.9831 9.9363 9.9363 12.3371 12.3371 12.4749 12.4749 k = 0.5000-0.5672-0.7771 ( 2964 PWs) bands (ev): -9.9242 -9.9242 -9.8758 -9.8758 -0.1619 -0.1619 0.4544 0.4544 0.9749 0.9749 1.4204 1.4204 1.8402 1.8402 1.8967 1.8967 3.8299 3.8299 3.9461 3.9461 4.0935 4.0935 4.8317 4.8317 4.9830 4.9830 9.9576 9.9576 12.2817 12.2817 12.6274 12.6274 k = 0.5000-0.5566-0.7944 ( 2968 PWs) bands (ev): -9.9192 -9.9192 -9.8739 -9.8739 -0.1373 -0.1373 0.4554 0.4554 0.9187 0.9187 1.3985 1.3985 1.8455 1.8455 1.8997 1.8997 3.8311 3.8311 3.9516 3.9516 4.0975 4.0975 4.8234 4.8234 4.9825 4.9825 9.9724 9.9724 12.2202 12.2202 12.7667 12.7667 k = 0.5000-0.5459-0.8118 ( 2968 PWs) bands (ev): -9.9142 -9.9142 -9.8723 -9.8723 -0.1134 -0.1134 0.4548 0.4548 0.8655 0.8655 1.3777 1.3777 1.8514 1.8514 1.9046 1.9046 3.8315 3.8315 3.9568 3.9568 4.1010 4.1010 4.8173 4.8173 4.9819 4.9819 9.9805 9.9805 12.1547 12.1547 12.7785 12.7785 k = 0.5000-0.5353-0.8292 ( 2966 PWs) bands (ev): -9.9092 -9.9092 -9.8710 -9.8710 -0.0910 -0.0910 0.4520 0.4520 0.8164 0.8164 1.3585 1.3585 1.8579 1.8579 1.9113 1.9113 3.8313 3.8313 3.9616 3.9616 4.1039 4.1039 4.8134 4.8134 4.9809 4.9809 9.9822 9.9822 12.0861 12.0861 12.7602 12.7602 k = 0.5000-0.5247-0.8466 ( 2964 PWs) bands (ev): -9.9044 -9.9044 -9.8702 -9.8702 -0.0709 -0.0709 0.4472 0.4472 0.7727 0.7727 1.3412 1.3412 1.8649 1.8649 1.9194 1.9194 3.8307 3.8307 3.9658 3.9658 4.1061 4.1061 4.8116 4.8116 4.9797 4.9797 9.9781 9.9781 12.0151 12.0151 12.7425 12.7425 k = 0.5000-0.5140-0.8639 ( 2964 PWs) bands (ev): -9.8996 -9.8996 -9.8697 -9.8697 -0.0540 -0.0540 0.4402 0.4402 0.7356 0.7356 1.3263 1.3263 1.8724 1.8724 1.9290 1.9290 3.8297 3.8297 3.9695 3.9695 4.1078 4.1078 4.8118 4.8118 4.9782 4.9782 9.9687 9.9687 11.9426 11.9426 12.7264 12.7264 k = 0.5000-0.5034-0.8813 ( 2970 PWs) bands (ev): -9.8950 -9.8950 -9.8698 -9.8698 -0.0414 -0.0414 0.4315 0.4315 0.7058 0.7058 1.3139 1.3139 1.8802 1.8802 1.9397 1.9397 3.8285 3.8285 3.9725 3.9725 4.1087 4.1087 4.8139 4.8139 4.9765 4.9765 9.9549 9.9549 11.8692 11.8692 12.7116 12.7116 k = 0.5000-0.4928-0.8987 ( 2966 PWs) bands (ev): -9.8905 -9.8905 -9.8703 -9.8703 -0.0341 -0.0341 0.4219 0.4219 0.6840 0.6840 1.3044 1.3044 1.8883 1.8883 1.9517 1.9517 3.8272 3.8272 3.9749 3.9749 4.1091 4.1091 4.8178 4.8178 4.9746 4.9746 9.9374 9.9374 11.7956 11.7956 12.6977 12.6977 k = 0.5000-0.4821-0.9161 ( 2964 PWs) bands (ev): -9.8863 -9.8863 -9.8715 -9.8715 -0.0327 -0.0327 0.4118 0.4118 0.6704 0.6704 1.2980 1.2980 1.8965 1.8965 1.9647 1.9647 3.8258 3.8258 3.9766 3.9766 4.1089 4.1089 4.8232 4.8232 4.9725 4.9725 9.9169 9.9169 11.7226 11.7226 12.6844 12.6844 k = 0.5000-0.4715-0.9335 ( 2966 PWs) bands (ev): -9.8824 -9.8824 -9.8732 -9.8732 -0.0375 -0.0375 0.4019 0.4019 0.6650 0.6650 1.2945 1.2945 1.9047 1.9047 1.9790 1.9790 3.8245 3.8245 3.9776 3.9776 4.1082 4.1082 4.8299 4.8299 4.9703 4.9703 9.8944 9.8944 11.6506 11.6506 12.6714 12.6714 k = 0.5000-0.4609-0.9508 ( 2968 PWs) bands (ev): -9.8789 -9.8789 -9.8756 -9.8756 -0.0478 -0.0478 0.3922 0.3922 0.6676 0.6676 1.2941 1.2941 1.9127 1.9127 1.9944 1.9944 3.8233 3.8233 3.9778 3.9778 4.1071 4.1071 4.8375 4.8375 4.9680 4.9680 9.8705 9.8705 11.5802 11.5802 12.6583 12.6583 k = 0.5000-0.4502-0.9682 ( 2962 PWs) bands (ev): -9.8790 -9.8790 -9.8754 -9.8754 -0.0626 -0.0626 0.3822 0.3822 0.6778 0.6778 1.2967 1.2967 1.9202 1.9202 2.0110 2.0110 3.8224 3.8224 3.9771 3.9771 4.1056 4.1056 4.8461 4.8461 4.9657 4.9657 9.8459 9.8459 11.5121 11.5121 12.6449 12.6449 k = 0.5000-0.4396-0.9856 ( 2962 PWs) bands (ev): -9.8829 -9.8829 -9.8726 -9.8726 -0.0806 -0.0806 0.3717 0.3717 0.6951 0.6951 1.3021 1.3021 1.9272 1.9272 2.0289 2.0289 3.8217 3.8217 3.9757 3.9757 4.1039 4.1039 4.8551 4.8551 4.9634 4.9634 9.8212 9.8212 11.4466 11.4466 12.6312 12.6312 k = 0.5000-0.4290-1.0030 ( 2962 PWs) bands (ev): -9.8876 -9.8876 -9.8701 -9.8701 -0.1003 -0.1003 0.3606 0.3606 0.7185 0.7185 1.3102 1.3102 1.9334 1.9334 2.0480 2.0480 3.8215 3.8215 3.9734 3.9734 4.1021 4.1021 4.8643 4.8643 4.9611 4.9611 9.7970 9.7970 11.3842 11.3842 12.6171 12.6171 k = 0.5000-0.4183-1.0203 ( 2962 PWs) bands (ev): -9.8931 -9.8931 -9.8680 -9.8680 -0.1207 -0.1207 0.3490 0.3490 0.7470 0.7470 1.3207 1.3207 1.9387 1.9387 2.0684 2.0684 3.8217 3.8217 3.9703 3.9703 4.1002 4.1002 4.8735 4.8735 4.9590 4.9590 9.7737 9.7737 11.3254 11.3254 12.6027 12.6027 k = 0.8127-0.3245-0.8368 ( 2962 PWs) bands (ev): -9.8931 -9.8931 -9.8680 -9.8680 -0.1207 -0.1207 0.3490 0.3490 0.7470 0.7470 1.3207 1.3207 1.9387 1.9387 2.0684 2.0684 3.8217 3.8217 3.9703 3.9703 4.1002 4.1002 4.8735 4.8735 4.9590 4.9590 9.7737 9.7737 11.3254 11.3254 12.6027 12.6027 k = 0.8068-0.3156-0.8193 ( 2966 PWs) bands (ev): -9.8995 -9.8995 -9.8665 -9.8665 -0.1407 -0.1407 0.3371 0.3371 0.7799 0.7799 1.3337 1.3337 1.9431 1.9431 2.0902 2.0902 3.8224 3.8224 3.9663 3.9663 4.0982 4.0982 4.8825 4.8825 4.9571 4.9571 9.7516 9.7516 11.2699 11.2699 12.5878 12.5878 k = 0.8009-0.3066-0.8018 ( 2962 PWs) bands (ev): -9.9069 -9.9069 -9.8654 -9.8654 -0.1595 -0.1595 0.3253 0.3253 0.8162 0.8162 1.3487 1.3487 1.9463 1.9463 2.1133 2.1133 3.8237 3.8237 3.9616 3.9616 4.0964 4.0964 4.8910 4.8910 4.9554 4.9554 9.7312 9.7312 11.2188 11.2188 12.5727 12.5727 k = 0.7950-0.2977-0.7842 ( 2958 PWs) bands (ev): -9.9151 -9.9151 -9.8648 -9.8648 -0.1763 -0.1763 0.3140 0.3140 0.8549 0.8549 1.3658 1.3658 1.9483 1.9483 2.1375 2.1375 3.8257 3.8257 3.9561 3.9561 4.0946 4.0946 4.8987 4.8987 4.9540 4.9540 9.7129 9.7129 11.1722 11.1722 12.5578 12.5578 k = 0.7891-0.2887-0.7667 ( 2958 PWs) bands (ev): -9.9242 -9.9242 -9.8648 -9.8648 -0.1906 -0.1906 0.3036 0.3036 0.8956 0.8956 1.3846 1.3846 1.9491 1.9491 2.1628 2.1628 3.8283 3.8283 3.9501 3.9501 4.0929 4.0929 4.9053 4.9053 4.9530 4.9530 9.6968 9.6968 11.1305 11.1305 12.5429 12.5429 k = 0.7832-0.2798-0.7492 ( 2968 PWs) bands (ev): -9.9343 -9.9343 -9.8654 -9.8654 -0.2022 -0.2022 0.2943 0.2943 0.9375 0.9375 1.4051 1.4051 1.9487 1.9487 2.1891 2.1891 3.8315 3.8315 3.9435 3.9435 4.0913 4.0913 4.9108 4.9108 4.9524 4.9524 9.6831 9.6831 11.0938 11.0938 12.5285 12.5285 k = 0.7773-0.2708-0.7317 ( 2970 PWs) bands (ev): -9.9453 -9.9453 -9.8665 -9.8665 -0.2107 -0.2107 0.2865 0.2865 0.9803 0.9803 1.4272 1.4272 1.9469 1.9469 2.2164 2.2164 3.8352 3.8352 3.9367 3.9367 4.0899 4.0899 4.9149 4.9149 4.9522 4.9522 9.6720 9.6720 11.0625 11.0625 12.5147 12.5147 k = 0.7714-0.2619-0.7142 ( 2974 PWs) bands (ev): -9.9571 -9.9571 -9.8683 -9.8683 -0.2160 -0.2160 0.2804 0.2804 1.0236 1.0236 1.4508 1.4508 1.9439 1.9439 2.2445 2.2445 3.8394 3.8394 3.9299 3.9299 4.0886 4.0886 4.9178 4.9178 4.9523 4.9523 9.6637 9.6637 11.0366 11.0366 12.5019 12.5019 k = 0.7655-0.2529-0.6966 ( 2968 PWs) bands (ev): -9.9699 -9.9699 -9.8706 -9.8706 -0.2178 -0.2178 0.2761 0.2761 1.0669 1.0669 1.4757 1.4757 1.9397 1.9397 2.2733 2.2733 3.8439 3.8439 3.9235 3.9235 4.0875 4.0875 4.9195 4.9195 4.9526 4.9526 9.6582 9.6582 11.0163 11.0163 12.4902 12.4902 k = 0.7596-0.2440-0.6791 ( 2962 PWs) bands (ev): -9.9836 -9.9836 -9.8735 -9.8735 -0.2162 -0.2162 0.2738 0.2738 1.1100 1.1100 1.5019 1.5019 1.9344 1.9344 2.3027 2.3027 3.8480 3.8480 3.9180 3.9180 4.0865 4.0865 4.9200 4.9200 4.9528 4.9528 9.6555 9.6555 11.0017 11.0017 12.4798 12.4798 k = 0.7537-0.2350-0.6616 ( 2960 PWs) bands (ev): -9.9981 -9.9981 -9.8771 -9.8771 -0.2112 -0.2112 0.2737 0.2737 1.1527 1.1527 1.5294 1.5294 1.9282 1.9282 2.3325 2.3325 3.8513 3.8513 3.9141 3.9141 4.0855 4.0855 4.9195 4.9195 4.9530 4.9530 9.6556 9.6556 10.9929 10.9929 12.4710 12.4710 k = 0.7478-0.2261-0.6441 ( 2960 PWs) bands (ev): -10.0135 -10.0135 -9.8812 -9.8812 -0.2026 -0.2026 0.2759 0.2759 1.1945 1.1945 1.5580 1.5580 1.9210 1.9210 2.3627 2.3627 3.8527 3.8527 3.9128 3.9128 4.0847 4.0847 4.9179 4.9179 4.9532 4.9532 9.6586 9.6586 10.9897 10.9897 12.4640 12.4640 k = 0.7419-0.2171-0.6266 ( 2964 PWs) bands (ev): -10.0296 -10.0296 -9.8860 -9.8860 -0.1907 -0.1907 0.2803 0.2803 1.2354 1.2354 1.5877 1.5877 1.9133 1.9133 2.3931 2.3931 3.8517 3.8517 3.9146 3.9146 4.0842 4.0842 4.9150 4.9150 4.9535 4.9535 9.6644 9.6644 10.9922 10.9922 12.4588 12.4588 k = 0.7360-0.2082-0.6090 ( 2958 PWs) bands (ev): -10.0465 -10.0465 -9.8913 -9.8913 -0.1754 -0.1754 0.2872 0.2872 1.2751 1.2751 1.6183 1.6183 1.9051 1.9051 2.4234 2.4234 3.8484 3.8484 3.9195 3.9195 4.0839 4.0839 4.9107 4.9107 4.9543 4.9543 9.6730 9.6730 11.0003 11.0003 12.4558 12.4558 k = 0.7301-0.1992-0.5915 ( 2958 PWs) bands (ev): -10.0642 -10.0642 -9.8972 -9.8972 -0.1569 -0.1569 0.2964 0.2964 1.3135 1.3135 1.6496 1.6496 1.8970 1.8970 2.4537 2.4537 3.8434 3.8434 3.9266 3.9266 4.0840 4.0840 4.9048 4.9048 4.9557 4.9557 9.6842 9.6842 11.0139 11.0139 12.4547 12.4547 k = 0.7242-0.1903-0.5740 ( 2954 PWs) bands (ev): -10.0824 -10.0824 -9.9036 -9.9036 -0.1355 -0.1355 0.3081 0.3081 1.3503 1.3503 1.6814 1.6814 1.8895 1.8895 2.4835 2.4835 3.8376 3.8376 3.9349 3.9349 4.0847 4.0847 4.8975 4.8975 4.9578 4.9578 9.6980 9.6980 11.0328 11.0328 12.4557 12.4557 k = 0.7183-0.1813-0.5565 ( 2954 PWs) bands (ev): -10.1013 -10.1013 -9.9106 -9.9106 -0.1111 -0.1111 0.3222 0.3222 1.3854 1.3854 1.7131 1.7131 1.8833 1.8833 2.5129 2.5129 3.8313 3.8313 3.9438 3.9438 4.0862 4.0862 4.8888 4.8888 4.9608 4.9608 9.7142 9.7142 11.0567 11.0567 12.4587 12.4587 k = 0.7124-0.1723-0.5390 ( 2956 PWs) bands (ev): -10.1208 -10.1208 -9.9180 -9.9180 -0.0842 -0.0842 0.3386 0.3386 1.4187 1.4187 1.7433 1.7433 1.8800 1.8800 2.5416 2.5416 3.8250 3.8250 3.9525 3.9525 4.0888 4.0888 4.8789 4.8789 4.9645 4.9645 9.7328 9.7328 11.0855 11.0855 12.4637 12.4637 k = 0.7065-0.1634-0.5214 ( 2952 PWs) bands (ev): -10.1407 -10.1407 -9.9259 -9.9259 -0.0550 -0.0550 0.3574 0.3574 1.4502 1.4502 1.7697 1.7697 1.8824 1.8824 2.5693 2.5693 3.8187 3.8187 3.9605 3.9605 4.0927 4.0927 4.8681 4.8681 4.9691 4.9691 9.7535 9.7535 11.1187 11.1187 12.4704 12.4704 k = 0.7006-0.1544-0.5039 ( 2952 PWs) bands (ev): -10.1611 -10.1611 -9.9343 -9.9343 -0.0238 -0.0238 0.3785 0.3785 1.4797 1.4797 1.7885 1.7885 1.8943 1.8943 2.5959 2.5959 3.8127 3.8127 3.9674 3.9674 4.0983 4.0983 4.8565 4.8565 4.9745 4.9745 9.7762 9.7762 11.1560 11.1560 12.4784 12.4784 k = 0.6947-0.1455-0.4864 ( 2952 PWs) bands (ev): -10.1818 -10.1818 -9.9431 -9.9431 0.0091 0.0091 0.4019 0.4019 1.5074 1.5074 1.7985 1.7985 1.9174 1.9174 2.6211 2.6211 3.8070 3.8070 3.9728 3.9728 4.1056 4.1056 4.8444 4.8444 4.9808 4.9808 9.8007 9.8007 11.1968 11.1968 12.4875 12.4875 k = 0.6888-0.1365-0.4689 ( 2954 PWs) bands (ev): -10.2028 -10.2028 -9.9522 -9.9522 0.0432 0.0432 0.4275 0.4275 1.5332 1.5332 1.8025 1.8025 1.9491 1.9491 2.6448 2.6448 3.8017 3.8017 3.9768 3.9768 4.1145 4.1145 4.8320 4.8320 4.9880 4.9880 9.8266 9.8266 11.2406 11.2406 12.4970 12.4970 k = 0.6829-0.1276-0.4514 ( 2954 PWs) bands (ev): -10.2241 -10.2241 -9.9617 -9.9617 0.0781 0.0781 0.4552 0.4552 1.5573 1.5573 1.8043 1.8043 1.9860 1.9860 2.6666 2.6666 3.7968 3.7968 3.9793 3.9793 4.1248 4.1248 4.8197 4.8197 4.9961 4.9961 9.8538 9.8538 11.2865 11.2865 12.5063 12.5063 k = 0.6770-0.1186-0.4338 ( 2952 PWs) bands (ev): -10.2455 -10.2455 -9.9714 -9.9714 0.1134 0.1134 0.4850 0.4850 1.5799 1.5799 1.8061 1.8061 2.0259 2.0259 2.6863 2.6863 3.7923 3.7923 3.9806 3.9806 4.1360 4.1360 4.8079 4.8079 5.0051 5.0051 9.8820 9.8820 11.3339 11.3339 12.5146 12.5146 k = 0.6711-0.1097-0.4163 ( 2952 PWs) bands (ev): -10.2670 -10.2670 -9.9814 -9.9814 0.1484 0.1484 0.5167 0.5167 1.6011 1.6011 1.8091 1.8091 2.0679 2.0679 2.7039 2.7039 3.7883 3.7883 3.9810 3.9810 4.1479 4.1479 4.7967 4.7967 5.0150 5.0150 9.9107 9.9107 11.3812 11.3812 12.5212 12.5212 k = 0.6652-0.1007-0.3988 ( 2954 PWs) bands (ev): -10.2886 -10.2886 -9.9916 -9.9916 0.1828 0.1828 0.5503 0.5503 1.6212 1.6212 1.8143 1.8143 2.1113 2.1113 2.7189 2.7189 3.7846 3.7846 3.9806 3.9806 4.1598 4.1598 4.7865 4.7865 5.0258 5.0258 9.9395 9.9395 11.4271 11.4271 12.5249 12.5249 k = 0.6593-0.0918-0.3813 ( 2960 PWs) bands (ev): -10.3101 -10.3101 -10.0020 -10.0020 0.2159 0.2159 0.5858 0.5858 1.6403 1.6403 1.8220 1.8220 2.1559 2.1559 2.7314 2.7314 3.7813 3.7813 3.9797 3.9797 4.1716 4.1716 4.7777 4.7777 5.0375 5.0375 9.9680 9.9680 11.4694 11.4694 12.5247 12.5247 k = 0.6534-0.0828-0.3638 ( 2966 PWs) bands (ev): -10.3314 -10.3314 -10.0125 -10.0125 0.2473 0.2473 0.6229 0.6229 1.6586 1.6586 1.8329 1.8329 2.2012 2.2012 2.7412 2.7412 3.7784 3.7784 3.9783 3.9783 4.1828 4.1828 4.7706 4.7706 5.0500 5.0500 9.9956 9.9956 11.5053 11.5053 12.5187 12.5187 k = 0.6475-0.0739-0.3462 ( 2960 PWs) bands (ev): -10.3526 -10.3526 -10.0230 -10.0230 0.2766 0.2766 0.6616 0.6616 1.6759 1.6759 1.8477 1.8477 2.2470 2.2470 2.7483 2.7483 3.7759 3.7759 3.9765 3.9765 4.1931 4.1931 4.7657 4.7657 5.0633 5.0633 10.0218 10.0218 11.5313 11.5313 12.5007 12.5007 k = 0.6416-0.0649-0.3287 ( 2960 PWs) bands (ev): -10.3736 -10.3736 -10.0336 -10.0336 0.3032 0.3032 0.7018 0.7018 1.6918 1.6918 1.8671 1.8671 2.2930 2.2930 2.7529 2.7529 3.7736 3.7736 3.9742 3.9742 4.2023 4.2023 4.7633 4.7633 5.0773 5.0773 10.0459 10.0459 11.5431 11.5431 12.4696 12.4696 k = 0.6357-0.0560-0.3112 ( 2952 PWs) bands (ev): -10.3942 -10.3942 -10.0442 -10.0442 0.3271 0.3271 0.7433 0.7433 1.7061 1.7061 1.8919 1.8919 2.3387 2.3387 2.7551 2.7551 3.7716 3.7716 3.9714 3.9714 4.2103 4.2103 4.7638 4.7638 5.0919 5.0919 10.0671 10.0671 11.5371 11.5371 12.4462 12.4462 k = 0.6298-0.0470-0.2937 ( 2952 PWs) bands (ev): -10.4144 -10.4144 -10.0546 -10.0546 0.3479 0.3479 0.7860 0.7860 1.7183 1.7183 1.9222 1.9222 2.3836 2.3836 2.7555 2.7555 3.7698 3.7698 3.9678 3.9678 4.2167 4.2167 4.7675 4.7675 5.1070 5.1070 10.0847 10.0847 11.5112 11.5112 12.4405 12.4405 k = 0.6239-0.0381-0.2762 ( 2954 PWs) bands (ev): -10.4342 -10.4342 -10.0650 -10.0650 0.3655 0.3655 0.8297 0.8297 1.7285 1.7285 1.9583 1.9583 2.4268 2.4268 2.7550 2.7550 3.7681 3.7681 3.9634 3.9634 4.2214 4.2214 4.7747 4.7747 5.1226 5.1226 10.0979 10.0979 11.4660 11.4660 12.4528 12.4528 k = 0.6180-0.0291-0.2586 ( 2954 PWs) bands (ev): -10.4535 -10.4535 -10.0752 -10.0752 0.3801 0.3801 0.8744 0.8744 1.7368 1.7368 1.9997 1.9997 2.4672 2.4672 2.7550 2.7550 3.7666 3.7666 3.9579 3.9579 4.2243 4.2243 4.7856 4.7856 5.1383 5.1383 10.1061 10.1061 11.4044 11.4044 12.4669 12.4669 k = 0.6121-0.0202-0.2411 ( 2954 PWs) bands (ev): -10.4722 -10.4722 -10.0852 -10.0852 0.3918 0.3918 0.9198 0.9198 1.7435 1.7435 2.0458 2.0458 2.5026 2.5026 2.7576 2.7576 3.7651 3.7651 3.9513 3.9513 4.2254 4.2254 4.8004 4.8004 5.1542 5.1542 10.1086 10.1086 11.3298 11.3298 12.4621 12.4621 k = 0.6062-0.0112-0.2236 ( 2962 PWs) bands (ev): -10.4904 -10.4904 -10.0950 -10.0950 0.4007 0.4007 0.9660 0.9660 1.7487 1.7487 2.0954 2.0954 2.5310 2.5310 2.7657 2.7657 3.7637 3.7637 3.9433 3.9433 4.2244 4.2244 4.8189 4.8189 5.1701 5.1701 10.1051 10.1051 11.2459 11.2459 12.4600 12.4600 k = 0.6003-0.0022-0.2061 ( 2960 PWs) bands (ev): -10.5078 -10.5078 -10.1045 -10.1045 0.4070 0.4070 1.0127 1.0127 1.7527 1.7527 2.1471 2.1471 2.5502 2.5502 2.7821 2.7821 3.7622 3.7622 3.9339 3.9339 4.2214 4.2214 4.8413 4.8413 5.1858 5.1858 10.0952 10.0952 11.1555 11.1555 12.4634 12.4634 k = 0.5944 0.0067-0.1886 ( 2960 PWs) bands (ev): -10.5245 -10.5245 -10.1137 -10.1137 0.4112 0.4112 1.0599 1.0599 1.7558 1.7558 2.1988 2.1988 2.5612 2.5612 2.8075 2.8075 3.7607 3.7607 3.9231 3.9231 4.2162 4.2162 4.8671 4.8671 5.2013 5.2013 10.0790 10.0790 11.0607 11.0607 12.4731 12.4731 k = 0.5885 0.0157-0.1710 ( 2954 PWs) bands (ev): -10.5405 -10.5405 -10.1225 -10.1225 0.4134 0.4134 1.1074 1.1074 1.7581 1.7581 2.2473 2.2473 2.5679 2.5679 2.8406 2.8406 3.7591 3.7591 3.9109 3.9109 4.2090 4.2090 4.8962 4.8962 5.2164 5.2164 10.0569 10.0569 10.9633 10.9633 12.4893 12.4893 k = 0.5826 0.0246-0.1535 ( 2952 PWs) bands (ev): -10.5556 -10.5556 -10.1309 -10.1309 0.4141 0.4141 1.1553 1.1553 1.7599 1.7599 2.2875 2.2875 2.5772 2.5772 2.8790 2.8790 3.7574 3.7574 3.8973 3.8973 4.1997 4.1997 4.9278 4.9278 5.2311 5.2311 10.0292 10.0292 10.8648 10.8648 12.5119 12.5119 k = 0.5767 0.0336-0.1360 ( 2952 PWs) bands (ev): -10.5699 -10.5699 -10.1389 -10.1389 0.4134 0.4134 1.2033 1.2033 1.7611 1.7611 2.3133 2.3133 2.5966 2.5966 2.9206 2.9206 3.7554 3.7554 3.8824 3.8824 4.1882 4.1882 4.9617 4.9617 5.2452 5.2452 9.9969 9.9969 10.7665 10.7665 12.5407 12.5407 k = 0.5708 0.0425-0.1185 ( 2956 PWs) bands (ev): -10.5832 -10.5832 -10.1465 -10.1465 0.4117 0.4117 1.2513 1.2513 1.7621 1.7621 2.3212 2.3212 2.6302 2.6302 2.9642 2.9642 3.7530 3.7530 3.8664 3.8664 4.1747 4.1747 4.9970 4.9970 5.2589 5.2589 9.9610 9.9610 10.6694 10.6694 12.5748 12.5748 k = 0.5649 0.0515-0.1010 ( 2952 PWs) bands (ev): -10.5957 -10.5957 -10.1535 -10.1535 0.4093 0.4093 1.2993 1.2993 1.7628 1.7628 2.3132 2.3132 2.6762 2.6762 3.0089 3.0089 3.7504 3.7504 3.8495 3.8495 4.1592 4.1592 5.0330 5.0330 5.2721 5.2721 9.9224 9.9224 10.5747 10.5747 12.6133 12.6133 k = 0.5590 0.0604-0.0834 ( 2958 PWs) bands (ev): -10.6072 -10.6072 -10.1601 -10.1601 0.4063 0.4063 1.3471 1.3471 1.7635 1.7635 2.2939 2.2939 2.7299 2.7299 3.0544 3.0544 3.7472 3.7472 3.8318 3.8318 4.1418 4.1418 5.0688 5.0688 5.2849 5.2849 9.8824 9.8824 10.4834 10.4834 12.6550 12.6550 k = 0.5531 0.0694-0.0659 ( 2956 PWs) bands (ev): -10.6176 -10.6176 -10.1660 -10.1660 0.4030 0.4030 1.3944 1.3944 1.7644 1.7644 2.2672 2.2672 2.7868 2.7868 3.1003 3.1003 3.7433 3.7433 3.8135 3.8135 4.1229 4.1229 5.1037 5.1037 5.2975 5.2975 9.8421 9.8421 10.3967 10.3967 12.6986 12.6986 k = 0.5472 0.0783-0.0484 ( 2952 PWs) bands (ev): -10.6271 -10.6271 -10.1715 -10.1715 0.3996 0.3996 1.4410 1.4410 1.7655 1.7655 2.2357 2.2357 2.8437 2.8437 3.1466 3.1466 3.7387 3.7387 3.7950 3.7950 4.1026 4.1026 5.1365 5.1365 5.3100 5.3100 9.8027 9.8027 10.3154 10.3154 12.7427 12.7427 k = 0.5413 0.0873-0.0309 ( 2950 PWs) bands (ev): -10.6355 -10.6355 -10.1763 -10.1763 0.3963 0.3963 1.4865 1.4865 1.7673 1.7673 2.2009 2.2009 2.8984 2.8984 3.1931 3.1931 3.7331 3.7331 3.7762 3.7762 4.0815 4.0815 5.1663 5.1663 5.3227 5.3227 9.7652 9.7652 10.2407 10.2407 12.7856 12.7856 k = 0.5354 0.0962-0.0134 ( 2946 PWs) bands (ev): -10.6428 -10.6428 -10.1805 -10.1805 0.3931 0.3931 1.5302 1.5302 1.7701 1.7701 2.1642 2.1642 2.9490 2.9490 3.2396 3.2396 3.7264 3.7264 3.7576 3.7576 4.0601 4.0601 5.1921 5.1921 5.3356 5.3356 9.7306 9.7306 10.1735 10.1735 12.8256 12.8256 k = 0.5295 0.1052 0.0042 ( 2946 PWs) bands (ev): -10.6490 -10.6490 -10.1841 -10.1841 0.3902 0.3902 1.5711 1.5711 1.7746 1.7746 2.1263 2.1263 2.9941 2.9941 3.2854 3.2854 3.7185 3.7185 3.7393 3.7393 4.0394 4.0394 5.2135 5.2135 5.3486 5.3486 9.6998 9.6998 10.1147 10.1147 12.8608 12.8608 k = 0.5236 0.1141 0.0217 ( 2942 PWs) bands (ev): -10.6541 -10.6541 -10.1871 -10.1871 0.3877 0.3877 1.6077 1.6077 1.7818 1.7818 2.0882 2.0882 3.0325 3.0325 3.3296 3.3296 3.7096 3.7096 3.7216 3.7216 4.0203 4.0203 5.2301 5.2301 5.3611 5.3611 9.6735 9.6735 10.0653 10.0653 12.8892 12.8892 k = 0.5177 0.1231 0.0392 ( 2940 PWs) bands (ev): -10.6581 -10.6581 -10.1894 -10.1894 0.3857 0.3857 1.6379 1.6379 1.7929 1.7929 2.0512 2.0512 3.0633 3.0633 3.3705 3.3705 3.6983 3.6983 3.7068 3.7068 4.0040 4.0040 5.2423 5.2423 5.3724 5.3724 9.6524 9.6524 10.0260 10.0260 12.9089 12.9089 k = 0.5118 0.1320 0.0567 ( 2940 PWs) bands (ev): -10.6610 -10.6610 -10.1911 -10.1911 0.3842 0.3842 1.6597 1.6597 1.8077 1.8077 2.0175 2.0175 3.0859 3.0859 3.4052 3.4052 3.6836 3.6836 3.6980 3.6980 3.9915 3.9915 5.2504 5.2504 5.3813 5.3813 9.6370 9.6370 9.9974 9.9974 12.9196 12.9196 k = 0.5059 0.1410 0.0742 ( 2936 PWs) bands (ev): -10.6627 -10.6627 -10.1921 -10.1921 0.3833 0.3833 1.6722 1.6722 1.8227 1.8227 1.9917 1.9917 3.0997 3.0997 3.4296 3.4296 3.6713 3.6713 3.6930 3.6930 3.9836 3.9836 5.2551 5.2551 5.3871 5.3871 9.6277 9.6277 9.9801 9.9801 12.9239 12.9239 k = 0.5000 0.1499 0.0918 ( 2930 PWs) bands (ev): -10.6633 -10.6633 -10.1924 -10.1924 0.3830 0.3830 1.6763 1.6763 1.8296 1.8296 1.9813 1.9813 3.1043 3.1043 3.4386 3.4386 3.6664 3.6664 3.6913 3.6913 3.9809 3.9809 5.2567 5.2567 5.3891 5.3891 9.6245 9.6245 9.9743 9.9743 12.9249 12.9249 k = 0.5000 0.1499 0.0918 ( 2930 PWs) bands (ev): -10.6633 -10.6633 -10.1924 -10.1924 0.3830 0.3830 1.6763 1.6763 1.8296 1.8296 1.9813 1.9813 3.1043 3.1043 3.4386 3.4386 3.6664 3.6664 3.6913 3.6913 3.9809 3.9809 5.2567 5.2567 5.3891 5.3891 9.6245 9.6245 9.9743 9.9743 12.9249 12.9249 k = 0.4808 0.1442 0.0882 ( 2936 PWs) bands (ev): -10.6641 -10.6641 -10.1915 -10.1915 0.3781 0.3781 1.6760 1.6760 1.8295 1.8295 1.9878 1.9878 3.1050 3.1050 3.4389 3.4389 3.6664 3.6664 3.6913 3.6913 3.9809 3.9809 5.2565 5.2565 5.3888 5.3888 9.6175 9.6175 9.9750 9.9750 12.9237 12.9237 k = 0.4615 0.1384 0.0847 ( 2939 PWs) bands (ev): -10.6664 -10.6664 -10.1887 -10.1887 0.3636 0.3636 1.6751 1.6751 1.8290 1.8290 2.0071 2.0071 3.1071 3.1071 3.4401 3.4401 3.6664 3.6664 3.6913 3.6913 3.9810 3.9810 5.2558 5.2558 5.3881 5.3881 9.5970 9.5970 9.9770 9.9770 12.9203 12.9203 k = 0.4423 0.1326 0.0812 ( 2939 PWs) bands (ev): -10.6701 -10.6701 -10.1842 -10.1842 0.3402 0.3402 1.6738 1.6738 1.8283 1.8283 2.0382 2.0382 3.1106 3.1106 3.4421 3.4421 3.6664 3.6664 3.6913 3.6913 3.9811 3.9811 5.2548 5.2548 5.3870 5.3870 9.5643 9.5643 9.9792 9.9792 12.9147 12.9147 k = 0.4231 0.1269 0.0777 ( 2936 PWs) bands (ev): -10.6751 -10.6751 -10.1781 -10.1781 0.3093 0.3093 1.6721 1.6721 1.8273 1.8273 2.0796 2.0796 3.1156 3.1156 3.4448 3.4448 3.6665 3.6665 3.6913 3.6913 3.9812 3.9812 5.2533 5.2533 5.3854 5.3854 9.5208 9.5208 9.9808 9.9808 12.9071 12.9071 k = 0.4038 0.1211 0.0741 ( 2930 PWs) bands (ev): -10.6813 -10.6813 -10.1705 -10.1705 0.2721 0.2721 1.6702 1.6702 1.8260 1.8260 2.1298 2.1298 3.1220 3.1220 3.4483 3.4483 3.6665 3.6665 3.6913 3.6913 3.9815 3.9815 5.2515 5.2515 5.3834 5.3834 9.4681 9.4681 9.9812 9.9812 12.8974 12.8974 k = 0.3846 0.1153 0.0706 ( 2930 PWs) bands (ev): -10.6885 -10.6885 -10.1617 -10.1617 0.2301 0.2301 1.6680 1.6680 1.8245 1.8245 2.1872 2.1872 3.1300 3.1300 3.4524 3.4524 3.6666 3.6666 3.6913 3.6913 3.9815 3.9815 5.2493 5.2493 5.3810 5.3810 9.4076 9.4076 9.9798 9.9798 12.8861 12.8861 k = 0.3654 0.1096 0.0671 ( 2948 PWs) bands (ev): -10.6964 -10.6964 -10.1520 -10.1520 0.1846 0.1846 1.6656 1.6656 1.8228 1.8228 2.2501 2.2501 3.1397 3.1397 3.4571 3.4571 3.6665 3.6665 3.6912 3.6912 3.9816 3.9816 5.2467 5.2467 5.3782 5.3782 9.3405 9.3405 9.9765 9.9765 12.8731 12.8731 k = 0.3462 0.1038 0.0635 ( 2948 PWs) bands (ev): -10.7049 -10.7049 -10.1414 -10.1414 0.1368 0.1368 1.6631 1.6631 1.8208 1.8208 2.3169 2.3169 3.1511 3.1511 3.4623 3.4623 3.6666 3.6666 3.6911 3.6911 3.9816 3.9816 5.2439 5.2439 5.3751 5.3751 9.2681 9.2681 9.9714 9.9714 12.8589 12.8589 k = 0.3269 0.0980 0.0600 ( 2936 PWs) bands (ev): -10.7138 -10.7138 -10.1302 -10.1302 0.0877 0.0877 1.6605 1.6605 1.8188 1.8188 2.3862 2.3862 3.1646 3.1646 3.4681 3.4681 3.6667 3.6667 3.6911 3.6911 3.9816 3.9816 5.2409 5.2409 5.3717 5.3717 9.1913 9.1913 9.9646 9.9646 12.8437 12.8437 k = 0.3077 0.0923 0.0565 ( 2930 PWs) bands (ev): -10.7230 -10.7230 -10.1187 -10.1187 0.0383 0.0383 1.6577 1.6577 1.8166 1.8166 2.4565 2.4565 3.1803 3.1803 3.4742 3.4742 3.6668 3.6668 3.6911 3.6911 3.9816 3.9816 5.2376 5.2376 5.3681 5.3681 9.1113 9.1113 9.9564 9.9564 12.8277 12.8277 k = 0.2885 0.0865 0.0529 ( 2930 PWs) bands (ev): -10.7322 -10.7322 -10.1069 -10.1069 -0.0108 -0.0108 1.6549 1.6549 1.8143 1.8143 2.5263 2.5263 3.1985 3.1985 3.4806 3.4806 3.6668 3.6668 3.6910 3.6910 3.9813 3.9813 5.2341 5.2341 5.3643 5.3643 9.0291 9.0291 9.9470 9.9470 12.8112 12.8112 k = 0.2692 0.0807 0.0494 ( 2924 PWs) bands (ev): -10.7413 -10.7413 -10.0952 -10.0952 -0.0589 -0.0589 1.6521 1.6521 1.8119 1.8119 2.5942 2.5942 3.2198 3.2198 3.4873 3.4873 3.6669 3.6669 3.6909 3.6909 3.9810 3.9810 5.2305 5.2305 5.3603 5.3603 8.9456 8.9456 9.9367 9.9367 12.7945 12.7945 k = 0.2500 0.0750 0.0459 ( 2930 PWs) bands (ev): -10.7503 -10.7503 -10.0835 -10.0835 -0.1054 -0.1054 1.6492 1.6492 1.8096 1.8096 2.6589 2.6589 3.2444 3.2444 3.4941 3.4941 3.6669 3.6669 3.6908 3.6908 3.9803 3.9803 5.2268 5.2268 5.3562 5.3562 8.8618 8.8618 9.9258 9.9258 12.7778 12.7778 k = 0.2308 0.0692 0.0424 ( 2927 PWs) bands (ev): -10.7590 -10.7590 -10.0722 -10.0722 -0.1499 -0.1499 1.6464 1.6464 1.8072 1.8072 2.7189 2.7189 3.2728 3.2728 3.5009 3.5009 3.6669 3.6669 3.6906 3.6906 3.9795 3.9795 5.2231 5.2231 5.3522 5.3522 8.7787 8.7787 9.9147 9.9147 12.7614 12.7614 k = 0.2115 0.0634 0.0388 ( 2939 PWs) bands (ev): -10.7672 -10.7672 -10.0613 -10.0613 -0.1920 -0.1920 1.6436 1.6436 1.8049 1.8049 2.7733 2.7733 3.3051 3.3051 3.5076 3.5076 3.6669 3.6669 3.6904 3.6904 3.9783 3.9783 5.2194 5.2194 5.3481 5.3481 8.6973 8.6973 9.9034 9.9034 12.7455 12.7455 k = 0.1923 0.0577 0.0353 ( 2942 PWs) bands (ev): -10.7751 -10.7751 -10.0510 -10.0510 -0.2314 -0.2314 1.6410 1.6410 1.8026 1.8026 2.8212 2.8212 3.3413 3.3413 3.5142 3.5142 3.6669 3.6669 3.6902 3.6902 3.9767 3.9767 5.2158 5.2158 5.3442 5.3442 8.6185 8.6185 9.8922 9.8922 12.7303 12.7303 k = 0.1731 0.0519 0.0318 ( 2942 PWs) bands (ev): -10.7823 -10.7823 -10.0412 -10.0412 -0.2678 -0.2678 1.6385 1.6385 1.8005 1.8005 2.8623 2.8623 3.3807 3.3807 3.5206 3.5206 3.6669 3.6669 3.6900 3.6900 3.9747 3.9747 5.2124 5.2124 5.3404 5.3404 8.5434 8.5434 9.8815 9.8815 12.7159 12.7159 k = 0.1538 0.0461 0.0282 ( 2942 PWs) bands (ev): -10.7890 -10.7890 -10.0323 -10.0323 -0.3009 -0.3009 1.6362 1.6362 1.7985 1.7985 2.8968 2.8968 3.4223 3.4223 3.5266 3.5266 3.6669 3.6669 3.6898 3.6898 3.9723 3.9723 5.2091 5.2091 5.3368 5.3368 8.4728 8.4728 9.8714 9.8714 12.7027 12.7027 k = 0.1346 0.0404 0.0247 ( 2942 PWs) bands (ev): -10.7950 -10.7950 -10.0242 -10.0242 -0.3306 -0.3306 1.6341 1.6341 1.7967 1.7967 2.9251 2.9251 3.4647 3.4647 3.5321 3.5321 3.6669 3.6669 3.6896 3.6896 3.9694 3.9694 5.2061 5.2061 5.3335 5.3335 8.4077 8.4077 9.8621 9.8621 12.6906 12.6906 k = 0.1154 0.0346 0.0212 ( 2948 PWs) bands (ev): -10.8002 -10.8002 -10.0170 -10.0170 -0.3566 -0.3566 1.6322 1.6322 1.7951 1.7951 2.9481 2.9481 3.5062 3.5062 3.5371 3.5371 3.6668 3.6668 3.6894 3.6894 3.9661 3.9661 5.2033 5.2033 5.3305 5.3305 8.3491 8.3491 9.8536 9.8536 12.6798 12.6798 k = 0.0962 0.0288 0.0176 ( 2948 PWs) bands (ev): -10.8048 -10.8048 -10.0108 -10.0108 -0.3789 -0.3789 1.6306 1.6306 1.7937 1.7937 2.9663 2.9663 3.5415 3.5415 3.5452 3.5452 3.6667 3.6667 3.6892 3.6892 3.9623 3.9623 5.2010 5.2010 5.3279 5.3279 8.2977 8.2977 9.8463 9.8463 12.6705 12.6705 k = 0.0769 0.0231 0.0141 ( 2942 PWs) bands (ev): -10.8085 -10.8085 -10.0057 -10.0057 -0.3973 -0.3973 1.6292 1.6292 1.7925 1.7925 2.9804 2.9804 3.5452 3.5452 3.5802 3.5802 3.6666 3.6666 3.6891 3.6891 3.9583 3.9583 5.1990 5.1990 5.3257 5.3257 8.2544 8.2544 9.8402 9.8402 12.6628 12.6628 k = 0.0577 0.0173 0.0106 ( 2936 PWs) bands (ev): -10.8115 -10.8115 -10.0017 -10.0017 -0.4117 -0.4117 1.6281 1.6281 1.7916 1.7916 2.9908 2.9908 3.5481 3.5481 3.6098 3.6098 3.6663 3.6663 3.6889 3.6889 3.9544 3.9544 5.1974 5.1974 5.3239 5.3239 8.2199 8.2199 9.8353 9.8353 12.6568 12.6568 k = 0.0385 0.0115 0.0071 ( 2936 PWs) bands (ev): -10.8136 -10.8136 -9.9987 -9.9987 -0.4220 -0.4220 1.6273 1.6273 1.7909 1.7909 2.9981 2.9981 3.5503 3.5503 3.6326 3.6326 3.6656 3.6656 3.6888 3.6888 3.9510 3.9510 5.1962 5.1962 5.3227 5.3227 8.1949 8.1949 9.8318 9.8318 12.6524 12.6524 k = 0.0192 0.0058 0.0035 ( 2936 PWs) bands (ev): -10.8148 -10.8148 -9.9970 -9.9970 -0.4282 -0.4282 1.6269 1.6269 1.7905 1.7905 3.0023 3.0023 3.5516 3.5516 3.6478 3.6478 3.6643 3.6643 3.6887 3.6887 3.9487 3.9487 5.1955 5.1955 5.3219 5.3219 8.1796 8.1796 9.8296 9.8296 12.6497 12.6497 k = 0.0000 0.0000 0.0000 ( 2937 PWs) bands (ev): -10.8153 -10.8153 -9.9964 -9.9964 -0.4303 -0.4303 1.6267 1.6267 1.7904 1.7904 3.0037 3.0037 3.5520 3.5520 3.6540 3.6540 3.6629 3.6629 3.6887 3.6887 3.9478 3.9478 5.1953 5.1953 5.3216 5.3216 8.1745 8.1745 9.8289 9.8289 12.6489 12.6489 k = 0.0000 0.0000 0.0000 ( 2937 PWs) bands (ev): -10.8153 -10.8153 -9.9964 -9.9964 -0.4303 -0.4303 1.6267 1.6267 1.7904 1.7904 3.0037 3.0037 3.5520 3.5520 3.6540 3.6540 3.6629 3.6629 3.6887 3.6887 3.9478 3.9478 5.1953 5.1953 5.3216 5.3216 8.1745 8.1745 9.8289 9.8289 12.6489 12.6489 k = 0.0059-0.0090-0.0176 ( 2937 PWs) bands (ev): -10.8147 -10.8147 -9.9961 -9.9961 -0.4293 -0.4293 1.6259 1.6259 1.7895 1.7895 3.0001 3.0001 3.5386 3.5386 3.6463 3.6463 3.6717 3.6717 3.6962 3.6962 3.9498 3.9498 5.1941 5.1941 5.3199 5.3199 8.1802 8.1802 9.8346 9.8346 12.6454 12.6454 k = 0.0118-0.0180-0.0352 ( 2937 PWs) bands (ev): -10.8128 -10.8128 -9.9954 -9.9954 -0.4265 -0.4265 1.6233 1.6233 1.7871 1.7871 2.9892 2.9892 3.5062 3.5062 3.6316 3.6316 3.6905 3.6905 3.7106 3.7106 3.9556 3.9556 5.1904 5.1904 5.3148 5.3148 8.1970 8.1970 9.8517 9.8517 12.6307 12.6307 k = 0.0178-0.0270-0.0528 ( 2935 PWs) bands (ev): -10.8097 -10.8097 -9.9941 -9.9941 -0.4217 -0.4217 1.6188 1.6188 1.7832 1.7832 2.9707 2.9707 3.4641 3.4641 3.6157 3.6157 3.7095 3.7095 3.7276 3.7276 3.9646 3.9646 5.1843 5.1843 5.3067 5.3067 8.2248 8.2248 9.8798 9.8798 12.5973 12.5973 k = 0.0237-0.0360-0.0704 ( 2939 PWs) bands (ev): -10.8054 -10.8054 -9.9924 -9.9924 -0.4151 -0.4151 1.6122 1.6122 1.7782 1.7782 2.9446 2.9446 3.4165 3.4165 3.5999 3.5999 3.7241 3.7241 3.7474 3.7474 3.9760 3.9760 5.1756 5.1756 5.2960 5.2960 8.2631 8.2631 9.9184 9.9184 12.5458 12.5458 k = 0.0296-0.0449-0.0880 ( 2941 PWs) bands (ev): -10.7998 -10.7998 -9.9902 -9.9902 -0.4065 -0.4065 1.6033 1.6033 1.7725 1.7725 2.9105 2.9105 3.3654 3.3654 3.5844 3.5844 3.7346 3.7346 3.7690 3.7690 3.9889 3.9889 5.1643 5.1643 5.2833 5.2833 8.3112 8.3112 9.9671 9.9671 12.4805 12.4805 k = 0.0355-0.0539-0.1056 ( 2941 PWs) bands (ev): -10.7930 -10.7930 -9.9874 -9.9874 -0.3962 -0.3962 1.5917 1.5917 1.7663 1.7663 2.8682 2.8682 3.3126 3.3126 3.5692 3.5692 3.7424 3.7424 3.7908 3.7908 4.0025 4.0025 5.1507 5.1507 5.2692 5.2692 8.3686 8.3686 10.0249 10.0249 12.4054 12.4054 k = 0.0415-0.0629-0.1231 ( 2942 PWs) bands (ev): -10.7851 -10.7851 -9.9843 -9.9843 -0.3840 -0.3840 1.5774 1.5774 1.7601 1.7601 2.8177 2.8177 3.2590 3.2590 3.5538 3.5538 3.7484 3.7484 3.8123 3.8123 4.0162 4.0162 5.1350 5.1350 5.2541 5.2541 8.4345 8.4345 10.0911 10.0911 12.3234 12.3234 k = 0.0474-0.0719-0.1407 ( 2940 PWs) bands (ev): -10.7760 -10.7760 -9.9807 -9.9807 -0.3700 -0.3700 1.5601 1.5601 1.7541 1.7541 2.7592 2.7592 3.2057 3.2057 3.5378 3.5378 3.7531 3.7531 3.8333 3.8333 4.0296 4.0296 5.1179 5.1179 5.2382 5.2382 8.5079 8.5079 10.1648 10.1648 12.2366 12.2366 k = 0.0533-0.0809-0.1583 ( 2936 PWs) bands (ev): -10.7657 -10.7657 -9.9767 -9.9767 -0.3543 -0.3543 1.5399 1.5399 1.7485 1.7485 2.6932 2.6932 3.1530 3.1530 3.5208 3.5208 3.7569 3.7569 3.8535 3.8535 4.0425 4.0425 5.1001 5.1001 5.2215 5.2215 8.5880 8.5880 10.2451 10.2451 12.1471 12.1471 k = 0.0592-0.0899-0.1759 ( 2934 PWs) bands (ev): -10.7543 -10.7543 -9.9722 -9.9722 -0.3368 -0.3368 1.5169 1.5169 1.7432 1.7432 2.6206 2.6206 3.1011 3.1011 3.5021 3.5021 3.7600 3.7600 3.8728 3.8728 4.0545 4.0545 5.0826 5.0826 5.2041 5.2041 8.6739 8.6739 10.3310 10.3310 12.0564 12.0564 k = 0.0652-0.0989-0.1935 ( 2934 PWs) bands (ev): -10.7418 -10.7418 -9.9674 -9.9674 -0.3178 -0.3178 1.4914 1.4914 1.7383 1.7383 2.5423 2.5423 3.0501 3.0501 3.4814 3.4814 3.7625 3.7625 3.8913 3.8913 4.0658 4.0658 5.0660 5.0660 5.1859 5.1859 8.7646 8.7646 10.4217 10.4217 11.9657 11.9657 k = 0.0711-0.1079-0.2111 ( 2930 PWs) bands (ev): -10.7282 -10.7282 -9.9622 -9.9622 -0.2971 -0.2971 1.4635 1.4635 1.7335 1.7335 2.4594 2.4594 2.9997 2.9997 3.4581 3.4581 3.7648 3.7648 3.9087 3.9087 4.0764 4.0764 5.0512 5.0512 5.1668 5.1668 8.8593 8.8593 10.5163 10.5163 11.8762 11.8762 k = 0.0770-0.1169-0.2287 ( 2928 PWs) bands (ev): -10.7136 -10.7136 -9.9568 -9.9568 -0.2749 -0.2749 1.4335 1.4335 1.7287 1.7287 2.3730 2.3730 2.9498 2.9498 3.4321 3.4321 3.7667 3.7667 3.9251 3.9251 4.0861 4.0861 5.0388 5.0388 5.1468 5.1468 8.9570 8.9570 10.6140 10.6140 11.7888 11.7888 k = 0.0829-0.1259-0.2463 ( 2928 PWs) bands (ev): -10.6979 -10.6979 -9.9510 -9.9510 -0.2513 -0.2513 1.4018 1.4018 1.7238 1.7238 2.2840 2.2840 2.9002 2.9002 3.4031 3.4031 3.7685 3.7685 3.9404 3.9404 4.0951 4.0951 5.0289 5.0289 5.1260 5.1260 9.0568 9.0568 10.7139 10.7139 11.7043 11.7043 k = 0.0889-0.1348-0.2639 ( 2932 PWs) bands (ev): -10.6813 -10.6813 -9.9449 -9.9449 -0.2263 -0.2263 1.3685 1.3685 1.7183 1.7183 2.1936 2.1936 2.8508 2.8508 3.3711 3.3711 3.7701 3.7701 3.9545 3.9545 4.1034 4.1034 5.0219 5.0219 5.1045 5.1045 9.1578 9.1578 10.8156 10.8156 11.6238 11.6238 k = 0.0948-0.1438-0.2815 ( 2932 PWs) bands (ev): -10.6638 -10.6638 -9.9386 -9.9386 -0.2002 -0.2002 1.3340 1.3340 1.7122 1.7122 2.1025 2.1025 2.8016 2.8016 3.3361 3.3361 3.7717 3.7717 3.9675 3.9675 4.1110 4.1110 5.0175 5.0175 5.0827 5.0827 9.2591 9.2591 10.9181 10.9181 11.5479 11.5479 k = 0.1007-0.1528-0.2991 ( 2938 PWs) bands (ev): -10.6455 -10.6455 -9.9321 -9.9321 -0.1729 -0.1729 1.2984 1.2984 1.7048 1.7048 2.0120 2.0120 2.7524 2.7524 3.2981 3.2981 3.7733 3.7733 3.9791 3.9791 4.1179 4.1179 5.0147 5.0147 5.0618 5.0618 9.3597 9.3597 11.0210 11.0210 11.4775 11.4775 k = 0.1066-0.1618-0.3167 ( 2944 PWs) bands (ev): -10.6262 -10.6262 -9.9255 -9.9255 -0.1447 -0.1447 1.2621 1.2621 1.6953 1.6953 1.9233 1.9233 2.7034 2.7034 3.2575 3.2575 3.7748 3.7748 3.9896 3.9896 4.1242 4.1242 5.0098 5.0098 5.0453 5.0453 9.4586 9.4586 11.1230 11.1230 11.4143 11.4143 k = 0.1126-0.1708-0.3342 ( 2940 PWs) bands (ev): -10.6062 -10.6062 -9.9187 -9.9187 -0.1158 -0.1158 1.2251 1.2251 1.6815 1.6815 1.8393 1.8393 2.6544 2.6544 3.2145 3.2145 3.7764 3.7764 3.9987 3.9987 4.1299 4.1299 4.9960 4.9960 5.0401 5.0401 9.5546 9.5546 11.2206 11.2206 11.3623 11.3623 k = 0.1185-0.1798-0.3518 ( 2944 PWs) bands (ev): -10.5855 -10.5855 -9.9118 -9.9118 -0.0863 -0.0863 1.1876 1.1876 1.6568 1.6568 1.7670 1.7670 2.6057 2.6057 3.1694 3.1694 3.7780 3.7780 4.0066 4.0066 4.1350 4.1350 4.9749 4.9749 5.0443 5.0443 9.6465 9.6465 11.2754 11.2754 11.3606 11.3606 k = 0.1244-0.1888-0.3694 ( 2948 PWs) bands (ev): -10.5641 -10.5641 -9.9049 -9.9049 -0.0565 -0.0565 1.1498 1.1498 1.6083 1.6083 1.7199 1.7199 2.5571 2.5571 3.1225 3.1225 3.7797 3.7797 4.0131 4.0131 4.1396 4.1396 4.9515 4.9515 5.0529 5.0529 9.7331 9.7331 11.2507 11.2507 11.4465 11.4465 k = 0.1303-0.1978-0.3870 ( 2950 PWs) bands (ev): -10.5420 -10.5420 -9.8980 -9.8980 -0.0267 -0.0267 1.1118 1.1118 1.5398 1.5398 1.6948 1.6948 2.5089 2.5089 3.0740 3.0740 3.7815 3.7815 4.0183 4.0183 4.1436 4.1436 4.9274 4.9274 5.0639 5.0639 9.8129 9.8129 11.2225 11.2225 11.5453 11.5453 k = 0.1363-0.2068-0.4046 ( 2950 PWs) bands (ev): -10.5195 -10.5195 -9.8911 -9.8911 0.0028 0.0028 1.0736 1.0736 1.4659 1.4659 1.6774 1.6774 2.4611 2.4611 3.0244 3.0244 3.7835 3.7835 4.0221 4.0221 4.1470 4.1470 4.9034 4.9034 5.0766 5.0766 9.8844 9.8844 11.2035 11.2035 11.6451 11.6451 k = 0.1422-0.2157-0.4222 ( 2956 PWs) bands (ev): -10.4964 -10.4964 -9.8842 -9.8842 0.0314 0.0314 1.0352 1.0352 1.3934 1.3934 1.6620 1.6620 2.4136 2.4136 2.9738 2.9738 3.7856 3.7856 4.0245 4.0245 4.1500 4.1500 4.8797 4.8797 5.0904 5.0904 9.9464 9.9464 11.1960 11.1960 11.7444 11.7444 k = 0.1481-0.2247-0.4398 ( 2962 PWs) bands (ev): -10.4729 -10.4729 -9.8775 -9.8775 0.0588 0.0588 0.9968 0.9968 1.3249 1.3249 1.6465 1.6465 2.3667 2.3667 2.9226 2.9226 3.7880 3.7880 4.0255 4.0255 4.1524 4.1524 4.8567 4.8567 5.1049 5.1049 9.9978 9.9978 11.2012 11.2012 11.8427 11.8427 k = 0.1540-0.2337-0.4574 ( 2968 PWs) bands (ev): -10.4490 -10.4490 -9.8710 -9.8710 0.0843 0.0843 0.9582 0.9582 1.2617 1.2617 1.6304 1.6304 2.3202 2.3202 2.8711 2.8711 3.7905 3.7905 4.0252 4.0252 4.1543 4.1543 4.8347 4.8347 5.1196 5.1196 10.0382 10.0382 11.2192 11.2192 11.9399 11.9399 k = 0.1600-0.2427-0.4750 ( 2972 PWs) bands (ev): -10.4248 -10.4248 -9.8646 -9.8646 0.1071 0.1071 0.9198 0.9198 1.2050 1.2050 1.6133 1.6133 2.2743 2.2743 2.8194 2.8194 3.7934 3.7934 4.0235 4.0235 4.1558 4.1558 4.8137 4.8137 5.1342 5.1342 10.0679 10.0679 11.2495 11.2495 12.0356 12.0356 k = 0.1659-0.2517-0.4926 ( 2968 PWs) bands (ev): -10.4003 -10.4003 -9.8585 -9.8585 0.1267 0.1267 0.8817 0.8817 1.1555 1.1555 1.5951 1.5951 2.2290 2.2290 2.7679 2.7679 3.7965 3.7965 4.0206 4.0206 4.1569 4.1569 4.7941 4.7941 5.1484 5.1484 10.0879 10.0879 11.2906 11.2906 12.1298 12.1298 k = 0.1718-0.2607-0.5102 ( 2968 PWs) bands (ev): -10.3758 -10.3758 -9.8526 -9.8526 0.1420 0.1420 0.8445 0.8445 1.1137 1.1137 1.5759 1.5759 2.1842 2.1842 2.7167 2.7167 3.8000 3.8000 4.0164 4.0164 4.1575 4.1575 4.7759 4.7759 5.1620 5.1620 10.0997 10.0997 11.3408 11.3408 12.2221 12.2221 k = 0.1777-0.2697-0.5278 ( 2964 PWs) bands (ev): -10.3511 -10.3511 -9.8471 -9.8471 0.1523 0.1523 0.8089 0.8089 1.0797 1.0797 1.5557 1.5557 2.1399 2.1399 2.6660 2.6660 3.8038 3.8038 4.0110 4.0110 4.1578 4.1578 4.7592 4.7592 5.1746 5.1746 10.1049 10.1049 11.3979 11.3979 12.3124 12.3124 k = 0.1837-0.2787-0.5454 ( 2966 PWs) bands (ev): -10.3264 -10.3264 -9.8419 -9.8419 0.1571 0.1571 0.7758 0.7758 1.0531 1.0531 1.5348 1.5348 2.0962 2.0962 2.6162 2.6162 3.8079 3.8079 4.0047 4.0047 4.1577 4.1577 4.7441 4.7441 5.1860 5.1860 10.1051 10.1051 11.4598 11.4598 12.4003 12.4003 k = 0.1896-0.2877-0.5629 ( 2962 PWs) bands (ev): -10.3017 -10.3017 -9.8371 -9.8371 0.1560 0.1560 0.7457 0.7457 1.0335 1.0335 1.5137 1.5137 2.0530 2.0530 2.5674 2.5674 3.8124 3.8124 3.9975 3.9975 4.1572 4.1572 4.7307 4.7307 5.1961 5.1961 10.1018 10.1018 11.5244 11.5244 12.4857 12.4857 k = 0.1955-0.2967-0.5805 ( 2966 PWs) bands (ev): -10.2772 -10.2772 -9.8327 -9.8327 0.1492 0.1492 0.7191 0.7191 1.0200 1.0200 1.4927 1.4927 2.0102 2.0102 2.5198 2.5198 3.8173 3.8173 3.9895 3.9895 4.1564 4.1564 4.7189 4.7189 5.2047 5.2047 10.0960 10.0960 11.5899 11.5899 12.5683 12.5683 k = 0.2014-0.3056-0.5981 ( 2966 PWs) bands (ev): -10.2529 -10.2529 -9.8288 -9.8288 0.1372 0.1372 0.6959 0.6959 1.0114 1.0114 1.4726 1.4726 1.9678 1.9678 2.4735 2.4735 3.8225 3.8225 3.9810 3.9810 4.1552 4.1552 4.7087 4.7087 5.2116 5.2116 10.0887 10.0887 11.6546 11.6546 12.6478 12.6478 k = 0.2074-0.3146-0.6157 ( 2966 PWs) bands (ev): -10.2288 -10.2288 -9.8253 -9.8253 0.1210 0.1210 0.6758 0.6758 1.0060 1.0060 1.4544 1.4544 1.9257 1.9257 2.4290 2.4290 3.8281 3.8281 3.9721 3.9721 4.1538 4.1538 4.7001 4.7001 5.2167 5.2167 10.0804 10.0804 11.7168 11.7168 12.7242 12.7242 k = 0.2133-0.3236-0.6333 ( 2960 PWs) bands (ev): -10.2051 -10.2051 -9.8223 -9.8223 0.1019 0.1019 0.6586 0.6586 1.0021 1.0021 1.4393 1.4393 1.8839 1.8839 2.3862 2.3862 3.8339 3.8339 3.9630 3.9630 4.1522 4.1522 4.6931 4.6931 5.2200 5.2200 10.0719 10.0719 11.7749 11.7749 12.7973 12.7973 k = 0.2192-0.3326-0.6509 ( 2956 PWs) bands (ev): -10.1818 -10.1818 -9.8198 -9.8198 0.0810 0.0810 0.6437 0.6437 0.9976 0.9976 1.4286 1.4286 1.8423 1.8423 2.3454 2.3454 3.8398 3.8398 3.9540 3.9540 4.1503 4.1503 4.6876 4.6876 5.2214 5.2214 10.0632 10.0632 11.8274 11.8274 12.8670 12.8670 k = 0.2251-0.3416-0.6685 ( 2950 PWs) bands (ev): -10.1589 -10.1589 -9.8179 -9.8179 0.0595 0.0595 0.6309 0.6309 0.9904 0.9904 1.4235 1.4235 1.8011 1.8011 2.3067 2.3067 3.8459 3.8459 3.9454 3.9454 4.1482 4.1482 4.6835 4.6835 5.2208 5.2208 10.0548 10.0548 11.8726 11.8726 12.9333 12.9333 k = 0.2311-0.3506-0.6861 ( 2944 PWs) bands (ev): -10.1366 -10.1366 -9.8165 -9.8165 0.0383 0.0383 0.6199 0.6199 0.9790 0.9790 1.4249 1.4249 1.7601 1.7601 2.2703 2.2703 3.8516 3.8516 3.9375 3.9375 4.1459 4.1459 4.6807 4.6807 5.2182 5.2182 10.0466 10.0466 11.9093 11.9093 12.9962 12.9962 k = 0.2370-0.3596-0.7037 ( 2946 PWs) bands (ev): -10.1149 -10.1149 -9.8157 -9.8157 0.0183 0.0183 0.6103 0.6103 0.9627 0.9627 1.4331 1.4331 1.7195 1.7195 2.2363 2.2363 3.8568 3.8568 3.9306 3.9306 4.1435 4.1435 4.6793 4.6793 5.2137 5.2137 10.0388 10.0388 11.9362 11.9362 13.0552 13.0552 k = 0.2429-0.3686-0.7213 ( 2946 PWs) bands (ev): -10.0938 -10.0938 -9.8155 -9.8155 0.0001 0.0001 0.6019 0.6019 0.9415 0.9415 1.4474 1.4474 1.6794 1.6794 2.2047 2.2047 3.8608 3.8608 3.9255 3.9255 4.1409 4.1409 4.6792 4.6792 5.2072 5.2072 10.0314 10.0314 11.9525 11.9525 13.1098 13.1098 k = 0.2488-0.3776-0.7389 ( 2956 PWs) bands (ev): -10.0734 -10.0734 -9.8158 -9.8158 -0.0159 -0.0159 0.5944 0.5944 0.9162 0.9162 1.4667 1.4667 1.6404 1.6404 2.1757 2.1757 3.8630 3.8630 3.9228 3.9228 4.1382 4.1382 4.6803 4.6803 5.1989 5.1989 10.0243 10.0243 11.9582 11.9582 13.1591 13.1591 k = 0.2548-0.3865-0.7565 ( 2954 PWs) bands (ev): -10.0538 -10.0538 -9.8167 -9.8167 -0.0293 -0.0293 0.5873 0.5873 0.8880 0.8880 1.4893 1.4893 1.6032 1.6032 2.1492 2.1492 3.8629 3.8629 3.9231 3.9231 4.1356 4.1356 4.6827 4.6827 5.1889 5.1889 10.0175 10.0175 11.9536 11.9536 13.2017 13.2017 k = 0.2607-0.3955-0.7741 ( 2956 PWs) bands (ev): -10.0349 -10.0349 -9.8182 -9.8182 -0.0399 -0.0399 0.5799 0.5799 0.8581 0.8581 1.5099 1.5099 1.5720 1.5720 2.1252 2.1252 3.8607 3.8607 3.9259 3.9259 4.1328 4.1328 4.6864 4.6864 5.1773 5.1773 10.0109 10.0109 11.9399 11.9399 13.2357 13.2357 k = 0.2666-0.4045-0.7916 ( 2956 PWs) bands (ev): -10.0169 -10.0169 -9.8203 -9.8203 -0.0476 -0.0476 0.5716 0.5716 0.8280 0.8280 1.5073 1.5073 1.5676 1.5676 2.1038 2.1038 3.8572 3.8572 3.9306 3.9306 4.1301 4.1301 4.6912 4.6912 5.1642 5.1642 10.0042 10.0042 11.9186 11.9186 13.2586 13.2586 k = 0.2725-0.4135-0.8092 ( 2952 PWs) bands (ev): -9.9998 -9.9998 -9.8229 -9.8229 -0.0523 -0.0523 0.5612 0.5612 0.7993 0.7993 1.4796 1.4796 1.5913 1.5913 2.0848 2.0848 3.8529 3.8529 3.9364 3.9364 4.1275 4.1275 4.6974 4.6974 5.1497 5.1497 9.9974 9.9974 11.8913 11.8913 13.2674 13.2674 k = 0.2785-0.4225-0.8268 ( 2954 PWs) bands (ev): -9.9835 -9.9835 -9.8261 -9.8261 -0.0541 -0.0541 0.5479 0.5479 0.7732 0.7732 1.4482 1.4482 1.6215 1.6215 2.0683 2.0683 3.8485 3.8485 3.9427 3.9427 4.1249 4.1249 4.7048 4.7048 5.1341 5.1341 9.9902 9.9902 11.8598 11.8598 13.2590 13.2590 k = 0.2844-0.4315-0.8444 ( 2966 PWs) bands (ev): -9.9682 -9.9682 -9.8298 -9.8298 -0.0533 -0.0533 0.5309 0.5309 0.7510 0.7510 1.4180 1.4180 1.6530 1.6530 2.0543 2.0543 3.8440 3.8440 3.9492 3.9492 4.1224 4.1224 4.7134 4.7134 5.1174 5.1174 9.9823 9.9823 11.8258 11.8258 13.2321 13.2321 k = 0.2903-0.4405-0.8620 ( 2968 PWs) bands (ev): -9.9538 -9.9538 -9.8340 -9.8340 -0.0503 -0.0503 0.5103 0.5103 0.7329 0.7329 1.3902 1.3902 1.6848 1.6848 2.0426 2.0426 3.8399 3.8399 3.9554 3.9554 4.1200 4.1200 4.7234 4.7234 5.1001 5.1001 9.9733 9.9733 11.7908 11.7908 13.1884 13.1884 k = 0.2962-0.4495-0.8796 ( 2968 PWs) bands (ev): -9.9403 -9.9403 -9.8387 -9.8387 -0.0457 -0.0457 0.4869 0.4869 0.7184 0.7184 1.3657 1.3657 1.7162 1.7162 2.0332 2.0332 3.8362 3.8362 3.9611 3.9611 4.1178 4.1178 4.7348 4.7348 5.0822 5.0822 9.9631 9.9631 11.7561 11.7561 13.1309 13.1309 k = 0.3022-0.4585-0.8972 ( 2972 PWs) bands (ev): -9.9278 -9.9278 -9.8438 -9.8438 -0.0403 -0.0403 0.4626 0.4626 0.7065 0.7065 1.3450 1.3450 1.7467 1.7467 2.0261 2.0261 3.8329 3.8329 3.9662 3.9662 4.1158 4.1158 4.7474 4.7474 5.0640 5.0640 9.9512 9.9512 11.7230 11.7230 13.0626 13.0626 k = 0.3081-0.4675-0.9148 ( 2972 PWs) bands (ev): -9.9162 -9.9162 -9.8494 -9.8494 -0.0354 -0.0354 0.4394 0.4394 0.6960 0.6960 1.3286 1.3286 1.7761 1.7761 2.0213 2.0213 3.8301 3.8301 3.9704 3.9704 4.1139 4.1139 4.7614 4.7614 5.0457 5.0457 9.9373 9.9373 11.6925 11.6925 12.9862 12.9862 k = 0.3140-0.4764-0.9324 ( 2974 PWs) bands (ev): -9.9056 -9.9056 -9.8553 -9.8553 -0.0325 -0.0325 0.4196 0.4196 0.6858 0.6858 1.3170 1.3170 1.8041 1.8041 2.0187 2.0187 3.8277 3.8277 3.9737 3.9737 4.1121 4.1121 4.7767 4.7767 5.0277 5.0277 9.9209 9.9209 11.6655 11.6655 12.9035 12.9035 k = 0.3199-0.4854-0.9500 ( 2976 PWs) bands (ev): -9.8959 -9.8959 -9.8617 -9.8617 -0.0333 -0.0333 0.4054 0.4054 0.6754 0.6754 1.3103 1.3103 1.8305 1.8305 2.0183 2.0183 3.8258 3.8258 3.9760 3.9760 4.1105 4.1105 4.7933 4.7933 5.0101 5.0101 9.9016 9.9016 11.6429 11.6429 12.8160 12.8160 k = 0.3259-0.4944-0.9676 ( 2978 PWs) bands (ev): -9.8871 -9.8871 -9.8683 -9.8683 -0.0394 -0.0394 0.3985 0.3985 0.6646 0.6646 1.3086 1.3086 1.8551 1.8551 2.0200 2.0200 3.8242 3.8242 3.9773 3.9773 4.1088 4.1088 4.8111 4.8111 4.9933 4.9933 9.8790 9.8790 11.6253 11.6253 12.7246 12.7246 k = 0.3318-0.5034-0.9852 ( 2978 PWs) bands (ev): -9.8792 -9.8792 -9.8752 -9.8752 -0.0516 -0.0516 0.3992 0.3992 0.6539 0.6539 1.3117 1.3117 1.8778 1.8778 2.0239 2.0239 3.8230 3.8230 3.9776 3.9776 4.1071 4.1071 4.8299 4.8299 4.9777 4.9777 9.8529 9.8529 11.6134 11.6134 12.6301 12.6301 k = 0.3377-0.5124-1.0027 ( 2976 PWs) bands (ev): -9.8825 -9.8825 -9.8720 -9.8720 -0.0701 -0.0701 0.4067 0.4067 0.6448 0.6448 1.3192 1.3192 1.8985 1.8985 2.0299 2.0299 3.8221 3.8221 3.9768 3.9768 4.1053 4.1053 4.8497 4.8497 4.9635 4.9635 9.8228 9.8228 11.6075 11.6075 12.5329 12.5329 k = 0.3436-0.5214-1.0203 ( 2978 PWs) bands (ev): -9.8899 -9.8899 -9.8657 -9.8657 -0.0939 -0.0939 0.4179 0.4179 0.6397 0.6397 1.3307 1.3307 1.9173 1.9173 2.0379 2.0379 3.8213 3.8213 3.9751 3.9751 4.1032 4.1032 4.8701 4.8701 4.9511 4.9511 9.7887 9.7887 11.6080 11.6080 12.4335 12.4335 k = 0.6564-0.3714-0.9286 ( 2978 PWs) bands (ev): -9.8899 -9.8899 -9.8657 -9.8657 -0.0939 -0.0939 0.4179 0.4179 0.6397 0.6397 1.3307 1.3307 1.9173 1.9173 2.0379 2.0379 3.8213 3.8213 3.9751 3.9751 4.1032 4.1032 4.8701 4.8701 4.9511 4.9511 9.7887 9.7887 11.6080 11.6080 12.4335 12.4335 k = 0.6506-0.3521-0.9286 ( 2970 PWs) bands (ev): -9.8974 -9.8974 -9.8604 -9.8604 -0.1214 -0.1214 0.4282 0.4282 0.6421 0.6421 1.3453 1.3453 1.9339 1.9339 2.0474 2.0474 3.8207 3.8207 3.9726 3.9726 4.1010 4.1010 4.8899 4.8899 4.9418 4.9418 9.7512 9.7512 11.6149 11.6149 12.3346 12.3346 k = 0.6448-0.3328-0.9286 ( 2972 PWs) bands (ev): -9.9049 -9.9049 -9.8557 -9.8557 -0.1517 -0.1517 0.4333 0.4333 0.6554 0.6554 1.3625 1.3625 1.9488 1.9488 2.0582 2.0582 3.8200 3.8200 3.9694 3.9694 4.0984 4.0984 4.9068 4.9068 4.9380 4.9380 9.7096 9.7096 11.6280 11.6280 12.2340 12.2340 k = 0.6390-0.3135-0.9286 ( 2974 PWs) bands (ev): -9.9125 -9.9125 -9.8517 -9.8517 -0.1840 -0.1840 0.4307 0.4307 0.6816 0.6816 1.3820 1.3820 1.9623 1.9623 2.0702 2.0702 3.8192 3.8192 3.9654 3.9654 4.0954 4.0954 4.9133 4.9133 4.9473 4.9473 9.6640 9.6640 11.6472 11.6472 12.1320 12.1320 k = 0.6332-0.2942-0.9286 ( 2972 PWs) bands (ev): -9.9202 -9.9202 -9.8484 -9.8484 -0.2173 -0.2173 0.4209 0.4209 0.7194 0.7194 1.4033 1.4033 1.9745 1.9745 2.0831 2.0831 3.8182 3.8182 3.9609 3.9609 4.0921 4.0921 4.9126 4.9126 4.9666 4.9666 9.6145 9.6145 11.6723 11.6723 12.0288 12.0288 k = 0.6274-0.2749-0.9286 ( 2970 PWs) bands (ev): -9.9279 -9.9279 -9.8456 -9.8456 -0.2512 -0.2512 0.4061 0.4061 0.7664 0.7664 1.4258 1.4258 1.9856 1.9856 2.0964 2.0964 3.8169 3.8169 3.9559 3.9559 4.0885 4.0885 4.9119 4.9119 4.9885 4.9885 9.5612 9.5612 11.7025 11.7025 11.9252 11.9252 k = 0.6216-0.2556-0.9286 ( 2966 PWs) bands (ev): -9.9356 -9.9356 -9.8434 -9.8434 -0.2850 -0.2850 0.3882 0.3882 0.8202 0.8202 1.4493 1.4493 1.9957 1.9957 2.1101 2.1101 3.8150 3.8150 3.9506 3.9506 4.0845 4.0845 4.9132 4.9132 5.0113 5.0113 9.5045 9.5045 11.7337 11.7337 11.8247 11.8247 k = 0.6158-0.2363-0.9286 ( 2964 PWs) bands (ev): -9.9432 -9.9432 -9.8417 -9.8417 -0.3185 -0.3185 0.3684 0.3684 0.8792 0.8792 1.4735 1.4735 2.0050 2.0050 2.1238 2.1238 3.8125 3.8125 3.9450 3.9450 4.0802 4.0802 4.9169 4.9169 5.0343 5.0343 9.4446 9.4446 11.7006 11.7006 11.7925 11.7925 k = 0.6100-0.2170-0.9286 ( 2966 PWs) bands (ev): -9.9507 -9.9507 -9.8404 -9.8404 -0.3514 -0.3514 0.3476 0.3476 0.9422 0.9422 1.4979 1.4979 2.0134 2.0134 2.1375 2.1375 3.8092 3.8092 3.9392 3.9392 4.0756 4.0756 4.9232 4.9232 5.0571 5.0571 9.3819 9.3819 11.5987 11.5987 11.8320 11.8320 k = 0.6042-0.1976-0.9286 ( 2966 PWs) bands (ev): -9.9580 -9.9580 -9.8396 -9.8396 -0.3833 -0.3833 0.3266 0.3266 1.0081 1.0081 1.5226 1.5226 2.0210 2.0210 2.1508 2.1508 3.8050 3.8050 3.9335 3.9335 4.0710 4.0710 4.9323 4.9323 5.0797 5.0797 9.3169 9.3169 11.4923 11.4923 11.8784 11.8784 k = 0.5985-0.1783-0.9286 ( 2966 PWs) bands (ev): -9.9652 -9.9652 -9.8390 -9.8390 -0.4142 -0.4142 0.3057 0.3057 1.0763 1.0763 1.5471 1.5471 2.0278 2.0278 2.1637 2.1637 3.7996 3.7996 3.9278 3.9278 4.0662 4.0662 4.9439 4.9439 5.1018 5.1018 9.2500 9.2500 11.3853 11.3853 11.9263 11.9263 k = 0.5927-0.1590-0.9286 ( 2972 PWs) bands (ev): -9.9721 -9.9721 -9.8388 -9.8388 -0.4439 -0.4439 0.2852 0.2852 1.1460 1.1460 1.5715 1.5715 2.0339 2.0339 2.1760 2.1760 3.7930 3.7930 3.9223 3.9223 4.0615 4.0615 4.9581 4.9581 5.1233 5.1233 9.1818 9.1818 11.2785 11.2785 11.9724 11.9724 k = 0.5869-0.1397-0.9286 ( 2974 PWs) bands (ev): -9.9789 -9.9789 -9.8389 -9.8389 -0.4722 -0.4722 0.2652 0.2652 1.2166 1.2166 1.5955 1.5955 2.0393 2.0393 2.1876 2.1876 3.7851 3.7851 3.9171 3.9171 4.0569 4.0569 4.9747 4.9747 5.1442 5.1442 9.1129 9.1129 11.1726 11.1726 12.0124 12.0124 k = 0.5811-0.1204-0.9286 ( 2976 PWs) bands (ev): -9.9853 -9.9853 -9.8392 -9.8392 -0.4990 -0.4990 0.2461 0.2461 1.2874 1.2874 1.6192 1.6192 2.0442 2.0442 2.1983 2.1983 3.7757 3.7757 3.9122 3.9122 4.0525 4.0525 4.9933 4.9933 5.1643 5.1643 9.0438 9.0438 11.0683 11.0683 12.0405 12.0405 k = 0.5753-0.1011-0.9286 ( 2970 PWs) bands (ev): -9.9914 -9.9914 -9.8397 -9.8397 -0.5243 -0.5243 0.2279 0.2279 1.3577 1.3577 1.6424 1.6424 2.0484 2.0484 2.2082 2.2082 3.7650 3.7650 3.9078 3.9078 4.0484 4.0484 5.0137 5.0137 5.1835 5.1835 8.9752 8.9752 10.9662 10.9662 12.0512 12.0512 k = 0.5695-0.0818-0.9286 ( 2970 PWs) bands (ev): -9.9972 -9.9972 -9.8403 -9.8403 -0.5480 -0.5480 0.2108 0.2108 1.4267 1.4267 1.6652 1.6652 2.0522 2.0522 2.2172 2.2172 3.7529 3.7529 3.9037 3.9037 4.0446 4.0446 5.0354 5.0354 5.2020 5.2020 8.9079 8.9079 10.8669 10.8669 12.0432 12.0432 k = 0.5637-0.0625-0.9286 ( 2968 PWs) bands (ev): -10.0026 -10.0026 -9.8410 -9.8410 -0.5700 -0.5700 0.1947 0.1947 1.4935 1.4935 1.6876 1.6876 2.0556 2.0556 2.2253 2.2253 3.7395 3.7395 3.9000 3.9000 4.0412 4.0412 5.0581 5.0581 5.2195 5.2195 8.8425 8.8425 10.7713 10.7713 12.0206 12.0206 k = 0.5579-0.0432-0.9286 ( 2966 PWs) bands (ev): -10.0077 -10.0077 -9.8418 -9.8418 -0.5902 -0.5902 0.1799 0.1799 1.5569 1.5569 1.7098 1.7098 2.0586 2.0586 2.2326 2.2326 3.7250 3.7250 3.8967 3.8967 4.0382 4.0382 5.0810 5.0810 5.2362 5.2362 8.7798 8.7798 10.6801 10.6801 11.9897 11.9897 k = 0.5521-0.0238-0.9286 ( 2962 PWs) bands (ev): -10.0123 -10.0123 -9.8426 -9.8426 -0.6086 -0.6086 0.1663 0.1663 1.6155 1.6155 1.7324 1.7324 2.0613 2.0613 2.2393 2.2393 3.7097 3.7097 3.8938 3.8938 4.0356 4.0356 5.1037 5.1037 5.2520 5.2520 8.7204 8.7204 10.5942 10.5942 11.9555 11.9555 k = 0.5463-0.0045-0.9286 ( 2968 PWs) bands (ev): -10.0165 -10.0165 -9.8434 -9.8434 -0.6252 -0.6252 0.1541 0.1541 1.6670 1.6670 1.7566 1.7566 2.0638 2.0638 2.2456 2.2456 3.6939 3.6939 3.8912 3.8912 4.0334 4.0334 5.1255 5.1255 5.2669 5.2669 8.6650 8.6650 10.5144 10.5144 11.9214 11.9214 k = 0.5405 0.0148-0.9286 ( 2970 PWs) bands (ev): -10.0203 -10.0203 -9.8441 -9.8441 -0.6399 -0.6399 0.1432 0.1432 1.7084 1.7084 1.7843 1.7843 2.0661 2.0661 2.2517 2.2517 3.6780 3.6780 3.8890 3.8890 4.0315 4.0315 5.1459 5.1459 5.2809 5.2809 8.6144 8.6144 10.4415 10.4415 11.8892 11.8892 k = 0.5347 0.0341-0.9286 ( 2966 PWs) bands (ev): -10.0236 -10.0236 -9.8449 -9.8449 -0.6528 -0.6528 0.1336 0.1336 1.7384 1.7384 1.8157 1.8157 2.0683 2.0683 2.2577 2.2577 3.6625 3.6625 3.8872 3.8872 4.0299 4.0299 5.1643 5.1643 5.2940 5.2940 8.5691 8.5691 10.3763 10.3763 11.8601 11.8601 k = 0.5290 0.0534-0.9286 ( 2968 PWs) bands (ev): -10.0264 -10.0264 -9.8455 -9.8455 -0.6636 -0.6636 0.1255 0.1255 1.7595 1.7595 1.8476 1.8476 2.0702 2.0702 2.2638 2.2638 3.6479 3.6479 3.8857 3.8857 4.0287 4.0287 5.1802 5.1802 5.3059 5.3059 8.5297 8.5297 10.3197 10.3197 11.8348 11.8348 k = 0.5232 0.0727-0.9286 ( 2968 PWs) bands (ev): -10.0287 -10.0287 -9.8461 -9.8461 -0.6726 -0.6726 0.1189 0.1189 1.7747 1.7747 1.8760 1.8760 2.0720 2.0720 2.2698 2.2698 3.6348 3.6348 3.8845 3.8845 4.0277 4.0277 5.1933 5.1933 5.3163 5.3163 8.4968 8.4968 10.2722 10.2722 11.8138 11.8138 k = 0.5174 0.0920-0.9286 ( 2966 PWs) bands (ev): -10.0305 -10.0305 -9.8465 -9.8465 -0.6795 -0.6795 0.1137 0.1137 1.7858 1.7858 1.8989 1.8989 2.0734 2.0734 2.2754 2.2754 3.6239 3.6239 3.8835 3.8835 4.0270 4.0270 5.2035 5.2035 5.3251 5.3251 8.4707 8.4707 10.2346 10.2346 11.7973 11.7973 k = 0.5116 0.1113-0.9286 ( 2966 PWs) bands (ev): -10.0318 -10.0318 -9.8469 -9.8469 -0.6845 -0.6845 0.1100 0.1100 1.7935 1.7935 1.9153 1.9153 2.0745 2.0745 2.2801 2.2801 3.6156 3.6156 3.8829 3.8829 4.0265 4.0265 5.2108 5.2108 5.3316 5.3316 8.4518 8.4518 10.2074 10.2074 11.7855 11.7855 k = 0.5058 0.1306-0.9286 ( 2968 PWs) bands (ev): -10.0326 -10.0326 -9.8471 -9.8471 -0.6875 -0.6875 0.1077 0.1077 1.7980 1.7980 1.9252 1.9252 2.0752 2.0752 2.2832 2.2832 3.6104 3.6104 3.8825 3.8825 4.0262 4.0262 5.2152 5.2152 5.3358 5.3358 8.4404 8.4404 10.1909 10.1909 11.7783 11.7783 k = 0.5000 0.1499-0.9286 ( 2968 PWs) bands (ev): -10.0329 -10.0329 -9.8471 -9.8471 -0.6885 -0.6885 0.1070 0.1070 1.7995 1.7995 1.9284 1.9284 2.0754 2.0754 2.2843 2.2843 3.6086 3.6086 3.8823 3.8823 4.0261 4.0261 5.2167 5.2167 5.3372 5.3372 8.4366 8.4366 10.1853 10.1853 11.7759 11.7759 k = 0.5000 0.1499-0.9286 ( 2968 PWs) bands (ev): -10.0329 -10.0329 -9.8471 -9.8471 -0.6885 -0.6885 0.1070 0.1070 1.7995 1.7995 1.9284 1.9284 2.0754 2.0754 2.2843 2.2843 3.6086 3.6086 3.8823 3.8823 4.0261 4.0261 5.2167 5.2167 5.3372 5.3372 8.4366 8.4366 10.1853 10.1853 11.7759 11.7759 k = 0.5156 0.1546-0.9194 ( 2968 PWs) bands (ev): -10.0327 -10.0327 -9.8474 -9.8474 -0.6879 -0.6879 0.1077 0.1077 1.7992 1.7992 1.9286 1.9286 2.0745 2.0745 2.2840 2.2840 3.6087 3.6087 3.8824 3.8824 4.0262 4.0262 5.2159 5.2159 5.3359 5.3359 8.4387 8.4387 10.1891 10.1891 11.7775 11.7775 k = 0.5313 0.1593-0.9102 ( 2968 PWs) bands (ev): -10.0322 -10.0322 -9.8483 -9.8483 -0.6860 -0.6860 0.1099 0.1099 1.7980 1.7980 1.9291 1.9291 2.0717 2.0717 2.2831 2.2831 3.6092 3.6092 3.8824 3.8824 4.0263 4.0263 5.2136 5.2136 5.3320 5.3320 8.4450 8.4450 10.2003 10.2003 11.7822 11.7822 k = 0.5469 0.1640-0.9010 ( 2970 PWs) bands (ev): -10.0314 -10.0314 -9.8498 -9.8498 -0.6830 -0.6830 0.1136 0.1136 1.7960 1.7960 1.9298 1.9298 2.0671 2.0671 2.2817 2.2817 3.6100 3.6100 3.8824 3.8824 4.0266 4.0266 5.2098 5.2098 5.3259 5.3259 8.4554 8.4554 10.2189 10.2189 11.7902 11.7902 k = 0.5625 0.1687-0.8919 ( 2968 PWs) bands (ev): -10.0303 -10.0303 -9.8518 -9.8518 -0.6787 -0.6787 0.1187 0.1187 1.7934 1.7934 1.9307 1.9307 2.0607 2.0607 2.2798 2.2798 3.6111 3.6111 3.8825 3.8825 4.0269 4.0269 5.2043 5.2043 5.3176 5.3176 8.4699 8.4699 10.2444 10.2444 11.8013 11.8013 k = 0.5782 0.1734-0.8827 ( 2960 PWs) bands (ev): -10.0289 -10.0289 -9.8543 -9.8543 -0.6731 -0.6731 0.1251 0.1251 1.7900 1.7900 1.9317 1.9317 2.0527 2.0527 2.2774 2.2774 3.6126 3.6126 3.8827 3.8827 4.0274 4.0274 5.1970 5.1970 5.3078 5.3078 8.4885 8.4885 10.2766 10.2766 11.8157 11.8157 k = 0.5938 0.1781-0.8735 ( 2958 PWs) bands (ev): -10.0272 -10.0272 -9.8574 -9.8574 -0.6664 -0.6664 0.1330 0.1330 1.7859 1.7859 1.9326 1.9326 2.0431 2.0431 2.2748 2.2748 3.6143 3.6143 3.8828 3.8828 4.0280 4.0280 5.1878 5.1878 5.2966 5.2966 8.5109 8.5109 10.3149 10.3149 11.8330 11.8330 k = 0.6095 0.1828-0.8643 ( 2960 PWs) bands (ev): -10.0254 -10.0254 -9.8609 -9.8609 -0.6585 -0.6585 0.1421 0.1421 1.7810 1.7810 1.9331 1.9331 2.0322 2.0322 2.2719 2.2719 3.6162 3.6162 3.8830 3.8830 4.0286 4.0286 5.1765 5.1765 5.2848 5.2848 8.5372 8.5372 10.3586 10.3586 11.8534 11.8534 k = 0.6251 0.1875-0.8552 ( 2962 PWs) bands (ev): -10.0233 -10.0233 -9.8649 -9.8649 -0.6495 -0.6495 0.1524 0.1524 1.7754 1.7754 1.9329 1.9329 2.0203 2.0203 2.2689 2.2689 3.6183 3.6183 3.8832 3.8832 4.0294 4.0294 5.1631 5.1631 5.2727 5.2727 8.5670 8.5670 10.4072 10.4072 11.8768 11.8768 k = 0.6407 0.1922-0.8460 ( 2967 PWs) bands (ev): -10.0210 -10.0210 -9.8692 -9.8692 -0.6393 -0.6393 0.1638 0.1638 1.7690 1.7690 1.9316 1.9316 2.0080 2.0080 2.2659 2.2659 3.6207 3.6207 3.8835 3.8835 4.0303 4.0303 5.1475 5.1475 5.2607 5.2607 8.6003 8.6003 10.4597 10.4597 11.9029 11.9029 k = 0.6564 0.1968-0.8368 ( 2971 PWs) bands (ev): -10.0187 -10.0187 -9.8738 -9.8738 -0.6280 -0.6280 0.1763 0.1763 1.7617 1.7617 1.9284 1.9284 1.9962 1.9962 2.2632 2.2632 3.6232 3.6232 3.8839 3.8839 4.0314 4.0314 5.1301 5.1301 5.2491 5.2491 8.6369 8.6369 10.5152 10.5152 11.9318 11.9318 k = 0.6564 0.1968-0.8368 ( 2971 PWs) bands (ev): -10.0187 -10.0187 -9.8738 -9.8738 -0.6280 -0.6280 0.1763 0.1763 1.7617 1.7617 1.9284 1.9284 1.9962 1.9962 2.2632 2.2632 3.6232 3.6232 3.8839 3.8839 4.0314 4.0314 5.1301 5.1301 5.2491 5.2491 8.6369 8.6369 10.5152 10.5152 11.9318 11.9318 k = 0.6530 0.1958-0.8166 ( 2971 PWs) bands (ev): -10.0216 -10.0216 -9.8788 -9.8788 -0.6173 -0.6173 0.1827 0.1827 1.7632 1.7632 1.9319 1.9319 1.9976 1.9976 2.2777 2.2777 3.6230 3.6230 3.8859 3.8859 4.0345 4.0345 5.1163 5.1163 5.2455 5.2455 8.6472 8.6472 10.5399 10.5399 11.9254 11.9254 k = 0.6496 0.1948-0.7964 ( 2971 PWs) bands (ev): -10.0267 -10.0267 -9.8837 -9.8837 -0.6021 -0.6021 0.1908 0.1908 1.7628 1.7628 1.9336 1.9336 2.0006 2.0006 2.2954 2.2954 3.6233 3.6233 3.8885 3.8885 4.0384 4.0384 5.1005 5.1005 5.2422 5.2422 8.6622 8.6622 10.5670 10.5670 11.9219 11.9219 k = 0.6462 0.1938-0.7762 ( 2966 PWs) bands (ev): -10.0339 -10.0339 -9.8885 -9.8885 -0.5827 -0.5827 0.2007 0.2007 1.7606 1.7606 1.9336 1.9336 2.0058 2.0058 2.3154 2.3154 3.6241 3.6241 3.8916 3.8916 4.0432 4.0432 5.0827 5.0827 5.2391 5.2391 8.6819 8.6819 10.5964 10.5964 11.9215 11.9215 k = 0.6428 0.1928-0.7561 ( 2962 PWs) bands (ev): -10.0432 -10.0432 -9.8933 -9.8933 -0.5590 -0.5590 0.2122 0.2122 1.7569 1.7569 1.9317 1.9317 2.0136 2.0136 2.3373 2.3373 3.6253 3.6253 3.8953 3.8953 4.0487 4.0487 5.0633 5.0633 5.2363 5.2363 8.7063 8.7063 10.6281 10.6281 11.9240 11.9240 k = 0.6394 0.1917-0.7359 ( 2960 PWs) bands (ev): -10.0542 -10.0542 -9.8982 -9.8982 -0.5313 -0.5313 0.2255 0.2255 1.7519 1.7519 1.9280 1.9280 2.0241 2.0241 2.3606 2.3606 3.6269 3.6269 3.8995 3.8995 4.0550 4.0550 5.0425 5.0425 5.2336 5.2336 8.7354 8.7354 10.6619 10.6619 11.9295 11.9295 k = 0.6360 0.1907-0.7157 ( 2963 PWs) bands (ev): -10.0669 -10.0669 -9.9032 -9.9032 -0.4997 -0.4997 0.2405 0.2405 1.7459 1.7459 1.9228 1.9228 2.0372 2.0372 2.3850 2.3850 3.6288 3.6288 3.9040 3.9040 4.0619 4.0619 5.0204 5.0204 5.2310 5.2310 8.7692 8.7692 10.6977 10.6977 11.9380 11.9380 k = 0.6326 0.1897-0.6955 ( 2963 PWs) bands (ev): -10.0811 -10.0811 -9.9086 -9.9086 -0.4644 -0.4644 0.2570 0.2570 1.7392 1.7392 1.9166 1.9166 2.0526 2.0526 2.4101 2.4101 3.6311 3.6311 3.9090 3.9090 4.0693 4.0693 4.9973 4.9973 5.2284 5.2284 8.8075 8.8075 10.7353 10.7353 11.9495 11.9495 k = 0.6292 0.1887-0.6753 ( 2963 PWs) bands (ev): -10.0965 -10.0965 -9.9142 -9.9142 -0.4256 -0.4256 0.2752 0.2752 1.7319 1.7319 1.9097 1.9097 2.0700 2.0700 2.4358 2.4358 3.6337 3.6337 3.9142 3.9142 4.0772 4.0772 4.9736 4.9736 5.2260 5.2260 8.8502 8.8502 10.7746 10.7746 11.9640 11.9640 k = 0.6258 0.1877-0.6551 ( 2953 PWs) bands (ev): -10.1131 -10.1131 -9.9203 -9.9203 -0.3836 -0.3836 0.2949 0.2949 1.7243 1.7243 1.9024 1.9024 2.0892 2.0892 2.4619 2.4619 3.6365 3.6365 3.9197 3.9197 4.0855 4.0855 4.9493 4.9493 5.2236 5.2236 8.8972 8.8972 10.8153 10.8153 11.9815 11.9815 k = 0.6224 0.1866-0.6349 ( 2959 PWs) bands (ev): -10.1306 -10.1306 -9.9269 -9.9269 -0.3386 -0.3386 0.3161 0.3161 1.7167 1.7167 1.8949 1.8949 2.1100 2.1100 2.4880 2.4880 3.6396 3.6396 3.9254 3.9254 4.0939 4.0939 4.9249 4.9249 5.2212 5.2212 8.9483 8.9483 10.8571 10.8571 12.0017 12.0017 k = 0.6190 0.1856-0.6148 ( 2961 PWs) bands (ev): -10.1490 -10.1490 -9.9339 -9.9339 -0.2910 -0.2910 0.3387 0.3387 1.7094 1.7094 1.8876 1.8876 2.1323 2.1323 2.5142 2.5142 3.6429 3.6429 3.9311 3.9311 4.1026 4.1026 4.9006 4.9006 5.2190 5.2190 9.0033 9.0033 10.8998 10.8998 12.0247 12.0247 k = 0.6156 0.1846-0.5946 ( 2956 PWs) bands (ev): -10.1681 -10.1681 -9.9413 -9.9413 -0.2412 -0.2412 0.3627 0.3627 1.7027 1.7027 1.8805 1.8805 2.1558 2.1558 2.5401 2.5401 3.6465 3.6465 3.9369 3.9369 4.1113 4.1113 4.8766 4.8766 5.2168 5.2168 9.0618 9.0618 10.9428 10.9428 12.0504 12.0504 k = 0.6122 0.1836-0.5744 ( 2958 PWs) bands (ev): -10.1877 -10.1877 -9.9492 -9.9492 -0.1895 -0.1895 0.3880 0.3880 1.6969 1.6969 1.8737 1.8737 2.1805 2.1805 2.5656 2.5656 3.6502 3.6502 3.9426 3.9426 4.1200 4.1200 4.8533 4.8533 5.2148 5.2148 9.1236 9.1236 10.9858 10.9858 12.0784 12.0784 k = 0.6088 0.1826-0.5542 ( 2959 PWs) bands (ev): -10.2079 -10.2079 -9.9576 -9.9576 -0.1365 -0.1365 0.4146 0.4146 1.6924 1.6924 1.8675 1.8675 2.2063 2.2063 2.5904 2.5904 3.6541 3.6541 3.9482 3.9482 4.1287 4.1287 4.8309 4.8309 5.2129 5.2129 9.1882 9.1882 11.0283 11.0283 12.1087 12.1087 k = 0.6054 0.1816-0.5340 ( 2953 PWs) bands (ev): -10.2284 -10.2284 -9.9663 -9.9663 -0.0826 -0.0826 0.4424 0.4424 1.6895 1.6895 1.8618 1.8618 2.2331 2.2331 2.6143 2.6143 3.6582 3.6582 3.9536 3.9536 4.1373 4.1373 4.8098 4.8098 5.2113 5.2113 9.2553 9.2553 11.0696 11.0696 12.1410 12.1410 k = 0.6020 0.1805-0.5138 ( 2944 PWs) bands (ev): -10.2492 -10.2492 -9.9754 -9.9754 -0.0286 -0.0286 0.4716 0.4716 1.6888 1.6888 1.8568 1.8568 2.2607 2.2607 2.6370 2.6370 3.6624 3.6624 3.9587 3.9587 4.1458 4.1458 4.7902 4.7902 5.2100 5.2100 9.3245 9.3245 11.1091 11.1091 12.1748 12.1748 k = 0.5986 0.1795-0.4936 ( 2944 PWs) bands (ev): -10.2702 -10.2702 -9.9849 -9.9849 0.0250 0.0250 0.5022 0.5022 1.6905 1.6905 1.8526 1.8526 2.2891 2.2891 2.6583 2.6583 3.6667 3.6667 3.9633 3.9633 4.1540 4.1540 4.7725 4.7725 5.2090 5.2090 9.3950 9.3950 11.1460 11.1460 12.2096 12.2096 k = 0.5952 0.1785-0.4734 ( 2944 PWs) bands (ev): -10.2913 -10.2913 -9.9946 -9.9946 0.0774 0.0774 0.5342 0.5342 1.6950 1.6950 1.8495 1.8495 2.3181 2.3181 2.6780 2.6780 3.6711 3.6711 3.9675 3.9675 4.1622 4.1622 4.7570 4.7570 5.2084 5.2084 9.4663 9.4663 11.1794 11.1794 12.2448 12.2448 k = 0.5918 0.1775-0.4533 ( 2942 PWs) bands (ev): -10.3125 -10.3125 -10.0045 -10.0045 0.1277 0.1277 0.5678 0.5678 1.7025 1.7025 1.8478 1.8478 2.3476 2.3476 2.6957 2.6957 3.6757 3.6757 3.9710 3.9710 4.1702 4.1702 4.7439 4.7439 5.2081 5.2081 9.5376 9.5376 11.2084 11.2084 12.2796 12.2796 k = 0.5884 0.1765-0.4331 ( 2943 PWs) bands (ev): -10.3335 -10.3335 -10.0146 -10.0146 0.1752 0.1752 0.6032 0.6032 1.7127 1.7127 1.8481 1.8481 2.3773 2.3773 2.7115 2.7115 3.6802 3.6802 3.9738 3.9738 4.1781 4.1781 4.7335 4.7335 5.2084 5.2084 9.6082 9.6082 11.2319 11.2319 12.3133 12.3133 k = 0.5850 0.1754-0.4129 ( 2947 PWs) bands (ev): -10.3545 -10.3545 -10.0248 -10.0248 0.2190 0.2190 0.6406 0.6406 1.7252 1.7252 1.8513 1.8513 2.4069 2.4069 2.7251 2.7251 3.6848 3.6848 3.9757 3.9757 4.1859 4.1859 4.7263 4.7263 5.2092 5.2092 9.6770 9.6770 11.2490 11.2490 12.3446 12.3446 k = 0.5816 0.1744-0.3927 ( 2951 PWs) bands (ev): -10.3752 -10.3752 -10.0351 -10.0351 0.2584 0.2584 0.6801 0.6801 1.7385 1.7385 1.8593 1.8593 2.4362 2.4362 2.7369 2.7369 3.6894 3.6894 3.9766 3.9766 4.1933 4.1933 4.7224 4.7224 5.2105 5.2105 9.7430 9.7430 11.2584 11.2584 12.3724 12.3724 k = 0.5782 0.1734-0.3725 ( 2950 PWs) bands (ev): -10.3956 -10.3956 -10.0454 -10.0454 0.2931 0.2931 0.7217 0.7217 1.7508 1.7508 1.8741 1.8741 2.4645 2.4645 2.7470 2.7470 3.6940 3.6940 3.9763 3.9763 4.2003 4.2003 4.7223 4.7223 5.2125 5.2125 9.8051 9.8051 11.2594 11.2594 12.3956 12.3956 k = 0.5748 0.1724-0.3523 ( 2950 PWs) bands (ev): -10.4157 -10.4157 -10.0557 -10.0557 0.3227 0.3227 0.7653 0.7653 1.7601 1.7601 1.8976 1.8976 2.4911 2.4911 2.7562 2.7562 3.6985 3.6985 3.9748 3.9748 4.2065 4.2065 4.7262 4.7262 5.2151 5.2151 9.8621 9.8621 11.2509 11.2509 12.4129 12.4129 k = 0.5714 0.1714-0.3321 ( 2950 PWs) bands (ev): -10.4353 -10.4353 -10.0659 -10.0659 0.3474 0.3474 0.8106 0.8106 1.7660 1.7660 1.9301 1.9301 2.5151 2.5151 2.7654 2.7654 3.7028 3.7028 3.9719 3.9719 4.2118 4.2118 4.7343 4.7343 5.2184 5.2184 9.9125 9.9125 11.2323 11.2323 12.4240 12.4240 k = 0.5680 0.1703-0.3120 ( 2956 PWs) bands (ev): -10.4545 -10.4545 -10.0760 -10.0760 0.3673 0.3673 0.8574 0.8574 1.7693 1.7693 1.9706 1.9706 2.5352 2.5352 2.7759 2.7759 3.7069 3.7069 3.9675 3.9675 4.2158 4.2158 4.7469 4.7469 5.2223 5.2223 9.9550 9.9550 11.2032 11.2032 12.4291 12.4291 k = 0.5646 0.1693-0.2918 ( 2960 PWs) bands (ev): -10.4731 -10.4731 -10.0859 -10.0859 0.3829 0.3829 0.9052 0.9052 1.7707 1.7707 2.0175 2.0175 2.5503 2.5503 2.7893 2.7893 3.7109 3.7109 3.9616 3.9616 4.2182 4.2182 4.7640 4.7640 5.2268 5.2268 9.9886 9.9886 11.1634 11.1634 12.4300 12.4300 k = 0.5612 0.1683-0.2716 ( 2958 PWs) bands (ev): -10.4911 -10.4911 -10.0956 -10.0956 0.3946 0.3946 0.9538 0.9538 1.7711 1.7711 2.0692 2.0692 2.5595 2.5595 2.8069 2.8069 3.7145 3.7145 3.9541 3.9541 4.2186 4.2186 4.7855 4.7855 5.2320 5.2320 10.0124 10.0124 11.1132 11.1132 12.4293 12.4293 k = 0.5578 0.1673-0.2514 ( 2964 PWs) bands (ev): -10.5085 -10.5085 -10.1050 -10.1050 0.4030 0.4030 1.0029 1.0029 1.7707 1.7707 2.1240 2.1240 2.5635 2.5635 2.8290 2.8290 3.7179 3.7179 3.9451 3.9451 4.2169 4.2169 4.8113 4.8113 5.2379 5.2379 10.0256 10.0256 11.0533 11.0533 12.4306 12.4306 k = 0.5544 0.1663-0.2312 ( 2959 PWs) bands (ev): -10.5251 -10.5251 -10.1141 -10.1141 0.4085 0.4085 1.0523 1.0523 1.7701 1.7701 2.1794 2.1794 2.5639 2.5639 2.8555 2.8555 3.7210 3.7210 3.9344 3.9344 4.2130 4.2130 4.8409 4.8409 5.2443 5.2443 10.0284 10.0284 10.9845 10.9845 12.4370 12.4370 k = 0.5510 0.1652-0.2110 ( 2958 PWs) bands (ev): -10.5410 -10.5410 -10.1229 -10.1229 0.4117 0.4117 1.1017 1.1017 1.7692 1.7692 2.2321 2.2321 2.5641 2.5641 2.8857 2.8857 3.7238 3.7238 3.9223 3.9223 4.2067 4.2067 4.8738 4.8738 5.2512 5.2512 10.0212 10.0212 10.9083 10.9083 12.4507 12.4507 k = 0.5476 0.1642-0.1908 ( 2963 PWs) bands (ev): -10.5561 -10.5561 -10.1312 -10.1312 0.4129 0.4129 1.1512 1.1512 1.7683 1.7683 2.2767 2.2767 2.5697 2.5697 2.9187 2.9187 3.7261 3.7261 3.9086 3.9086 4.1980 4.1980 4.9094 4.9094 5.2586 5.2586 10.0049 10.0049 10.8262 10.8262 12.4727 12.4727 k = 0.5442 0.1632-0.1707 ( 2956 PWs) bands (ev): -10.5703 -10.5703 -10.1392 -10.1392 0.4127 0.4127 1.2005 1.2005 1.7674 1.7674 2.3066 2.3066 2.5872 2.5872 2.9541 2.9541 3.7280 3.7280 3.8936 3.8936 4.1871 4.1871 4.9470 4.9470 5.2665 5.2665 9.9809 9.9809 10.7402 10.7402 12.5029 12.5029 k = 0.5408 0.1622-0.1505 ( 2952 PWs) bands (ev): -10.5836 -10.5836 -10.1467 -10.1467 0.4113 0.4113 1.2496 1.2496 1.7666 1.7666 2.3173 2.3173 2.6208 2.6208 2.9913 2.9913 3.7294 3.7294 3.8773 3.8773 4.1739 4.1739 4.9857 4.9857 5.2749 5.2749 9.9507 9.9507 10.6520 10.6520 12.5403 12.5403 k = 0.5374 0.1612-0.1303 ( 2952 PWs) bands (ev): -10.5960 -10.5960 -10.1537 -10.1537 0.4090 0.4090 1.2984 1.2984 1.7660 1.7660 2.3108 2.3108 2.6683 2.6683 3.0300 3.0300 3.7302 3.7302 3.8599 3.8599 4.1586 4.1586 5.0247 5.0247 5.2837 5.2837 9.9159 9.9159 10.5635 10.5635 12.5836 12.5836 k = 0.5340 0.1601-0.1101 ( 2948 PWs) bands (ev): -10.6074 -10.6074 -10.1602 -10.1602 0.4061 0.4061 1.3467 1.3467 1.7657 1.7657 2.2923 2.2923 2.7240 2.7240 3.0701 3.0701 3.7302 3.7302 3.8415 3.8415 4.1413 4.1413 5.0632 5.0632 5.2929 5.2929 9.8784 9.8784 10.4763 10.4763 12.6309 12.6309 k = 0.5306 0.1591-0.0899 ( 2949 PWs) bands (ev): -10.6178 -10.6178 -10.1662 -10.1662 0.4029 0.4029 1.3944 1.3944 1.7658 1.7658 2.2660 2.2660 2.7829 2.7829 3.1114 3.1114 3.7294 3.7294 3.8223 3.8223 4.1224 4.1224 5.1001 5.1001 5.3027 5.3027 9.8397 9.8397 10.3922 10.3922 12.6803 12.6803 k = 0.5272 0.1581-0.0697 ( 2945 PWs) bands (ev): -10.6272 -10.6272 -10.1716 -10.1716 0.3995 0.3995 1.4412 1.4412 1.7664 1.7664 2.2347 2.2347 2.8415 2.8415 3.1540 3.1540 3.7275 3.7275 3.8026 3.8026 4.1022 4.1022 5.1344 5.1344 5.3132 5.3132 9.8012 9.8012 10.3126 10.3126 12.7297 12.7297 k = 0.5238 0.1571-0.0495 ( 2945 PWs) bands (ev): -10.6356 -10.6356 -10.1764 -10.1764 0.3962 0.3962 1.4868 1.4868 1.7678 1.7678 2.2002 2.2002 2.8974 2.8974 3.1977 3.1977 3.7245 3.7245 3.7826 3.7826 4.0811 4.0811 5.1653 5.1653 5.3245 5.3245 9.7643 9.7643 10.2390 10.2390 12.7772 12.7772 k = 0.5204 0.1561-0.0293 ( 2943 PWs) bands (ev): -10.6429 -10.6429 -10.1806 -10.1806 0.3930 0.3930 1.5306 1.5306 1.7704 1.7704 2.1636 2.1636 2.9488 2.9488 3.2422 3.2422 3.7201 3.7201 3.7625 3.7625 4.0598 4.0598 5.1918 5.1918 5.3365 5.3365 9.7300 9.7300 10.1724 10.1724 12.8209 12.8209 k = 0.5170 0.1550-0.0092 ( 2943 PWs) bands (ev): -10.6491 -10.6491 -10.1842 -10.1842 0.3902 0.3902 1.5715 1.5715 1.7748 1.7748 2.1258 2.1258 2.9942 2.9942 3.2868 3.2868 3.7143 3.7143 3.7427 3.7427 4.0392 4.0392 5.2134 5.2134 5.3490 5.3490 9.6994 9.6994 10.1140 10.1140 12.8586 12.8586 k = 0.5136 0.1540 0.0110 ( 2943 PWs) bands (ev): -10.6542 -10.6542 -10.1871 -10.1871 0.3877 0.3877 1.6080 1.6080 1.7820 1.7820 2.0878 2.0878 3.0327 3.0327 3.3303 3.3303 3.7070 3.7070 3.7238 3.7238 4.0202 4.0202 5.2301 5.2301 5.3613 5.3613 9.6733 9.6733 10.0649 10.0649 12.8885 12.8885 k = 0.5102 0.1530 0.0312 ( 2940 PWs) bands (ev): -10.6581 -10.6581 -10.1894 -10.1894 0.3857 0.3857 1.6381 1.6381 1.7930 1.7930 2.0510 2.0510 3.0635 3.0635 3.3709 3.3709 3.6973 3.6973 3.7076 3.7076 4.0039 4.0039 5.2423 5.2423 5.3725 5.3725 9.6523 9.6523 10.0258 10.0258 12.9088 12.9088 k = 0.5068 0.1520 0.0514 ( 2940 PWs) bands (ev): -10.6610 -10.6610 -10.1911 -10.1911 0.3842 0.3842 1.6597 1.6597 1.8078 1.8078 2.0174 2.0174 3.0860 3.0860 3.4054 3.4054 3.6835 3.6835 3.6980 3.6980 3.9914 3.9914 5.2505 5.2505 5.3814 5.3814 9.6370 9.6370 9.9973 9.9973 12.9196 12.9196 k = 0.5034 0.1510 0.0716 ( 2938 PWs) bands (ev): -10.6627 -10.6627 -10.1921 -10.1921 0.3833 0.3833 1.6722 1.6722 1.8228 1.8228 1.9916 1.9916 3.0997 3.0997 3.4296 3.4296 3.6713 3.6713 3.6930 3.6930 3.9836 3.9836 5.2551 5.2551 5.3871 5.3871 9.6276 9.6276 9.9800 9.9800 12.9239 12.9239 k = 0.5000 0.1499 0.0918 ( 2930 PWs) bands (ev): -10.6633 -10.6633 -10.1924 -10.1924 0.3830 0.3830 1.6763 1.6763 1.8296 1.8296 1.9813 1.9813 3.1043 3.1043 3.4386 3.4386 3.6664 3.6664 3.6913 3.6913 3.9809 3.9809 5.2567 5.2567 5.3891 5.3891 9.6245 9.6245 9.9743 9.9743 12.9249 12.9249 k = 0.5000-0.7586-0.4643 ( 2960 PWs) bands (ev): -9.9793 -9.9793 -9.9081 -9.9081 -0.4331 -0.4331 0.3811 0.3811 1.4755 1.4755 1.7570 1.7570 1.7938 1.7938 2.2451 2.2451 3.6647 3.6647 3.8788 3.8788 4.0307 4.0307 4.9560 4.9560 5.1117 5.1117 9.3513 9.3513 10.8591 10.8591 12.6773 12.6773 k = 0.5174-0.7503-0.4592 ( 2955 PWs) bands (ev): -9.9795 -9.9795 -9.9079 -9.9079 -0.4342 -0.4342 0.3800 0.3800 1.4775 1.4775 1.7572 1.7572 1.7952 1.7952 2.2448 2.2448 3.6646 3.6646 3.8788 3.8788 4.0307 4.0307 4.9567 4.9567 5.1123 5.1123 9.3472 9.3472 10.8606 10.8606 12.6718 12.6718 k = 0.5347-0.7420-0.4541 ( 2957 PWs) bands (ev): -9.9800 -9.9800 -9.9075 -9.9075 -0.4376 -0.4376 0.3767 0.3767 1.4836 1.4836 1.7581 1.7581 1.7995 1.7995 2.2439 2.2439 3.6641 3.6641 3.8789 3.8789 4.0307 4.0307 4.9586 4.9586 5.1141 5.1141 9.3348 9.3348 10.8650 10.8650 12.6558 12.6558 k = 0.5521-0.7336-0.4490 ( 2955 PWs) bands (ev): -9.9808 -9.9808 -9.9067 -9.9067 -0.4433 -0.4433 0.3713 0.3713 1.4935 1.4935 1.7598 1.7598 1.8064 1.8064 2.2425 2.2425 3.6634 3.6634 3.8790 3.8790 4.0307 4.0307 4.9619 4.9619 5.1169 5.1169 9.3148 9.3148 10.8714 10.8714 12.6307 12.6307 k = 0.5695-0.7253-0.4439 ( 2955 PWs) bands (ev): -9.9819 -9.9819 -9.9056 -9.9056 -0.4509 -0.4509 0.3639 0.3639 1.5069 1.5069 1.7625 1.7625 1.8155 1.8155 2.2406 2.2406 3.6623 3.6623 3.8791 3.8791 4.0308 4.0308 4.9665 4.9665 5.1209 5.1209 9.2877 9.2877 10.8789 10.8789 12.5986 12.5986 k = 0.5869-0.7170-0.4388 ( 2960 PWs) bands (ev): -9.9834 -9.9834 -9.9043 -9.9043 -0.4603 -0.4603 0.3547 0.3547 1.5234 1.5234 1.7663 1.7663 1.8265 1.8265 2.2383 2.2383 3.6609 3.6609 3.8793 3.8793 4.0308 4.0308 4.9724 4.9724 5.1259 5.1259 9.2542 9.2542 10.8859 10.8859 12.5617 12.5617 k = 0.6042-0.7087-0.4337 ( 2960 PWs) bands (ev): -9.9850 -9.9850 -9.9028 -9.9028 -0.4713 -0.4713 0.3440 0.3440 1.5425 1.5425 1.7716 1.7716 1.8390 1.8390 2.2358 2.2358 3.6592 3.6592 3.8795 3.8795 4.0308 4.0308 4.9795 4.9795 5.1319 5.1319 9.2154 9.2154 10.8909 10.8909 12.5222 12.5222 k = 0.6216-0.7003-0.4286 ( 2960 PWs) bands (ev): -9.9870 -9.9870 -9.9010 -9.9010 -0.4837 -0.4837 0.3319 0.3319 1.5636 1.5636 1.7783 1.7783 1.8527 1.8527 2.2332 2.2332 3.6572 3.6572 3.8798 3.8798 4.0309 4.0309 4.9878 4.9878 5.1388 5.1388 9.1721 9.1721 10.8921 10.8921 12.4813 12.4813 k = 0.6390-0.6920-0.4235 ( 2963 PWs) bands (ev): -9.9891 -9.9891 -9.8991 -9.8991 -0.4970 -0.4970 0.3187 0.3187 1.5860 1.5860 1.7866 1.7866 1.8673 1.8673 2.2307 2.2307 3.6549 3.6549 3.8800 3.8800 4.0309 4.0309 4.9972 4.9972 5.1466 5.1466 9.1253 9.1253 10.8882 10.8882 12.4391 12.4391 k = 0.6564-0.6837-0.4184 ( 2961 PWs) bands (ev): -9.9914 -9.9914 -9.8970 -9.8970 -0.5111 -0.5111 0.3046 0.3046 1.6091 1.6091 1.7967 1.7967 1.8823 1.8823 2.2286 2.2286 3.6524 3.6524 3.8804 3.8804 4.0310 4.0310 5.0077 5.0077 5.1551 5.1551 9.0757 9.0757 10.8776 10.8776 12.3940 12.3940 k = 0.6737-0.6753-0.4133 ( 2962 PWs) bands (ev): -9.9939 -9.9939 -9.8947 -9.8947 -0.5257 -0.5257 0.2900 0.2900 1.6319 1.6319 1.8087 1.8087 1.8973 1.8973 2.2271 2.2271 3.6496 3.6496 3.8807 3.8807 4.0311 4.0311 5.0192 5.0192 5.1642 5.1642 9.0244 9.0244 10.8597 10.8597 12.3441 12.3441 k = 0.6911-0.6670-0.4082 ( 2961 PWs) bands (ev): -9.9966 -9.9966 -9.8923 -9.8923 -0.5404 -0.5404 0.2750 0.2750 1.6539 1.6539 1.8226 1.8226 1.9120 1.9120 2.2265 2.2265 3.6466 3.6466 3.8810 3.8810 4.0311 4.0311 5.0315 5.0315 5.1739 5.1739 8.9721 8.9721 10.8342 10.8342 12.2894 12.2894 k = 0.7085-0.6587-0.4031 ( 2963 PWs) bands (ev): -9.9994 -9.9994 -9.8899 -9.8899 -0.5550 -0.5550 0.2598 0.2598 1.6745 1.6745 1.8384 1.8384 1.9260 1.9260 2.2271 2.2271 3.6434 3.6434 3.8814 3.8814 4.0311 4.0311 5.0447 5.0447 5.1841 5.1841 8.9196 8.9196 10.8014 10.8014 12.2319 12.2319 k = 0.7259-0.6503-0.3980 ( 2961 PWs) bands (ev): -10.0024 -10.0024 -9.8873 -9.8873 -0.5693 -0.5693 0.2447 0.2447 1.6933 1.6933 1.8556 1.8556 1.9389 1.9389 2.2292 2.2292 3.6401 3.6401 3.8818 3.8818 4.0312 4.0312 5.0584 5.0584 5.1946 5.1946 8.8675 8.8675 10.7622 10.7622 12.1742 12.1742 k = 0.7432-0.6420-0.3929 ( 2969 PWs) bands (ev): -10.0054 -10.0054 -9.8847 -9.8847 -0.5830 -0.5830 0.2298 0.2298 1.7103 1.7103 1.8734 1.8734 1.9507 1.9507 2.2330 2.2330 3.6367 3.6367 3.8822 3.8822 4.0312 4.0312 5.0726 5.0726 5.2054 5.2054 8.8166 8.8166 10.7177 10.7177 12.1183 12.1183 k = 0.7606-0.6337-0.3878 ( 2966 PWs) bands (ev): -10.0086 -10.0086 -9.8820 -9.8820 -0.5959 -0.5959 0.2154 0.2154 1.7255 1.7255 1.8909 1.8909 1.9617 1.9617 2.2385 2.2385 3.6332 3.6332 3.8826 3.8826 4.0313 4.0313 5.0871 5.0871 5.2163 5.2163 8.7675 8.7675 10.6694 10.6694 12.0653 12.0653 k = 0.7780-0.6254-0.3827 ( 2969 PWs) bands (ev): -10.0119 -10.0119 -9.8793 -9.8793 -0.6078 -0.6078 0.2016 0.2016 1.7390 1.7390 1.9067 1.9067 1.9725 1.9725 2.2456 2.2456 3.6297 3.6297 3.8830 3.8830 4.0313 4.0313 5.1017 5.1017 5.2273 5.2273 8.7209 8.7209 10.6186 10.6186 12.0163 12.0163 k = 0.7954-0.6170-0.3776 ( 2968 PWs) bands (ev): -10.0153 -10.0153 -9.8766 -9.8766 -0.6186 -0.6186 0.1885 0.1885 1.7510 1.7510 1.9195 1.9195 1.9838 1.9838 2.2539 2.2539 3.6264 3.6264 3.8834 3.8834 4.0313 4.0313 5.1161 5.1161 5.2382 5.2382 8.6771 8.6771 10.5668 10.5668 11.9717 11.9717 k = 0.8127-0.6087-0.3725 ( 2971 PWs) bands (ev): -10.0187 -10.0187 -9.8738 -9.8738 -0.6280 -0.6280 0.1763 0.1763 1.7617 1.7617 1.9284 1.9284 1.9962 1.9962 2.2632 2.2632 3.6232 3.6232 3.8839 3.8839 4.0314 4.0314 5.1301 5.1301 5.2491 5.2491 8.6369 8.6369 10.5152 10.5152 11.9318 11.9318 Writing output data file NiBr2.save init_run : 0.30s CPU 0.64s WALL ( 1 calls) electrons : 92.14s CPU 95.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 92.13s CPU 95.27s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 329 calls) cegterg : 83.62s CPU 84.58s WALL ( 390 calls) Called by sum_band: Called by *egterg: h_psi : 66.40s CPU 67.19s WALL ( 6564 calls) s_psi : 0.87s CPU 0.83s WALL ( 6564 calls) g_psi : 0.11s CPU 0.09s WALL ( 5845 calls) cdiaghg : 19.32s CPU 19.80s WALL ( 6174 calls) cegterg:over : 1.61s CPU 1.65s WALL ( 5845 calls) cegterg:upda : 1.24s CPU 1.24s WALL ( 5845 calls) cegterg:last : 0.90s CPU 0.81s WALL ( 1048 calls) cdiaghg:chol : 1.00s CPU 1.04s WALL ( 6174 calls) cdiaghg:inve : 0.34s CPU 0.38s WALL ( 6174 calls) cdiaghg:para : 1.31s CPU 1.25s WALL ( 12348 calls) Called by h_psi: h_psi:vloc : 64.32s CPU 65.09s WALL ( 6564 calls) h_psi:vnl : 2.04s CPU 2.05s WALL ( 6564 calls) add_vuspsi : 1.00s CPU 1.04s WALL ( 6564 calls) General routines calbec : 1.02s CPU 0.99s WALL ( 6564 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 60.50s CPU 61.26s WALL ( 412352 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.16s WALL ( 658 calls) Parallel routines fft_scatter : 15.03s CPU 15.12s WALL ( 412375 calls) PWSCF : 1m42.34s CPU 2m23.87s WALL This run was terminated on: 15:56: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=