Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:53:48 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: ./ZnBr2.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Zn.rel-pbe-dn-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 54 39 11 1208 732 116 Max 55 40 12 1211 750 119 Sum 1961 1413 413 43527 26789 4229 bravais-lattice index = 14 lattice parameter (alat) = 12.5495 a.u. unit-cell volume = 560.6809 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.549452 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.825783 celldm(5)= 0.825783 celldm(6)= 0.825783 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.825783 0.563988 0.000000 ) a(3) = ( 0.825783 0.255086 0.503004 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.464186 -0.899177 ) b(2) = ( 0.000000 1.773088 -0.899177 ) b(3) = ( 0.000000 0.000000 1.988054 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Zn 12.00 65.40900 Zn( 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= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 -0.0152519 -0.0093664), wk = 0.0031646 k( 3) = ( 0.0208333 -0.0305039 -0.0187328), wk = 0.0031646 k( 4) = ( 0.0312500 -0.0457558 -0.0280993), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0610078 -0.0374657), wk = 0.0031646 k( 6) = ( 0.0520833 -0.0762597 -0.0468321), wk = 0.0031646 k( 7) = ( 0.0625000 -0.0915116 -0.0561985), wk = 0.0031646 k( 8) = ( 0.0729167 -0.1067636 -0.0655650), wk = 0.0031646 k( 9) = ( 0.0833333 -0.1220155 -0.0749314), wk = 0.0031646 k( 10) = ( 0.0937500 -0.1372674 -0.0842978), wk = 0.0031646 k( 11) = ( 0.1041667 -0.1525194 -0.0936642), wk = 0.0031646 k( 12) = ( 0.1145833 -0.1677713 -0.1030307), wk = 0.0031646 k( 13) = ( 0.1250000 -0.1830232 -0.1123971), wk = 0.0031646 k( 14) = ( 0.1354167 -0.1982752 -0.1217635), wk = 0.0031646 k( 15) = ( 0.1458333 -0.2135271 -0.1311299), wk = 0.0031646 k( 16) = ( 0.1562500 -0.2287791 -0.1404963), wk = 0.0031646 k( 17) = ( 0.1666667 -0.2440310 -0.1498628), wk = 0.0031646 k( 18) = ( 0.1770833 -0.2592829 -0.1592292), wk = 0.0031646 k( 19) = ( 0.1875000 -0.2745349 -0.1685956), wk = 0.0031646 k( 20) = ( 0.1979167 -0.2897868 -0.1779620), wk = 0.0031646 k( 21) = ( 0.2083333 -0.3050387 -0.1873285), wk = 0.0031646 k( 22) = ( 0.2187500 -0.3202907 -0.1966949), wk = 0.0031646 k( 23) = ( 0.2291667 -0.3355426 -0.2060613), wk = 0.0031646 k( 24) = ( 0.2395833 -0.3507945 -0.2154277), wk = 0.0031646 k( 25) = ( 0.2500000 -0.3660465 -0.2247942), wk = 0.0031646 k( 26) = ( 0.2604167 -0.3812984 -0.2341606), wk = 0.0031646 k( 27) = ( 0.2708333 -0.3965504 -0.2435270), wk = 0.0031646 k( 28) = ( 0.2812500 -0.4118023 -0.2528934), wk = 0.0031646 k( 29) = ( 0.2916667 -0.4270542 -0.2622598), wk = 0.0031646 k( 30) = ( 0.3020833 -0.4423062 -0.2716263), wk = 0.0031646 k( 31) = ( 0.3125000 -0.4575581 -0.2809927), wk = 0.0031646 k( 32) = ( 0.3229167 -0.4728101 -0.2903591), wk = 0.0031646 k( 33) = ( 0.3333333 -0.4880620 -0.2997255), wk = 0.0031646 k( 34) = ( 0.3437500 -0.5033139 -0.3090920), wk = 0.0031646 k( 35) = ( 0.3541667 -0.5185659 -0.3184584), wk = 0.0031646 k( 36) = ( 0.3645833 -0.5338178 -0.3278248), wk = 0.0031646 k( 37) = ( 0.3750000 -0.5490697 -0.3371912), wk = 0.0031646 k( 38) = ( 0.3854167 -0.5643217 -0.3465577), wk = 0.0031646 k( 39) = ( 0.3958333 -0.5795736 -0.3559241), wk = 0.0031646 k( 40) = ( 0.4062500 -0.5948255 -0.3652905), wk = 0.0031646 k( 41) = ( 0.4166667 -0.6100775 -0.3746569), wk = 0.0031646 k( 42) = ( 0.4270833 -0.6253294 -0.3840233), wk = 0.0031646 k( 43) = ( 0.4375000 -0.6405814 -0.3933898), wk = 0.0031646 k( 44) = ( 0.4479167 -0.6558333 -0.4027562), wk = 0.0031646 k( 45) = ( 0.4583333 -0.6710852 -0.4121226), wk = 0.0031646 k( 46) = ( 0.4687500 -0.6863372 -0.4214890), wk = 0.0031646 k( 47) = ( 0.4791667 -0.7015891 -0.4308555), wk = 0.0031646 k( 48) = ( 0.4895833 -0.7168410 -0.4402219), wk = 0.0031646 k( 49) = ( 0.5000000 -0.7320930 -0.4495883), wk = 0.0031646 k( 50) = ( 0.5000000 -0.7320930 -0.4495883), wk = 0.0031646 k( 51) = ( 0.5000000 -0.7213076 -0.4671508), wk = 0.0031646 k( 52) = ( 0.5000000 -0.7105222 -0.4847134), wk = 0.0031646 k( 53) = ( 0.5000000 -0.6997368 -0.5022759), wk = 0.0031646 k( 54) = ( 0.5000000 -0.6889514 -0.5198385), wk = 0.0031646 k( 55) = ( 0.5000000 -0.6781660 -0.5374010), wk = 0.0031646 k( 56) = ( 0.5000000 -0.6673806 -0.5549635), wk = 0.0031646 k( 57) = ( 0.5000000 -0.6565952 -0.5725261), wk = 0.0031646 k( 58) = ( 0.5000000 -0.6458098 -0.5900886), wk = 0.0031646 k( 59) = ( 0.5000000 -0.6350244 -0.6076512), wk = 0.0031646 k( 60) = ( 0.5000000 -0.6242390 -0.6252137), wk = 0.0031646 k( 61) = ( 0.5000000 -0.6134536 -0.6427762), wk = 0.0031646 k( 62) = ( 0.5000000 -0.6026682 -0.6603388), wk = 0.0031646 k( 63) = ( 0.5000000 -0.5918828 -0.6779013), wk = 0.0031646 k( 64) = ( 0.5000000 -0.5810974 -0.6954639), wk = 0.0031646 k( 65) = ( 0.5000000 -0.5703121 -0.7130264), wk = 0.0031646 k( 66) = ( 0.5000000 -0.5595266 -0.7305890), wk = 0.0031646 k( 67) = ( 0.5000000 -0.5487412 -0.7481515), wk = 0.0031646 k( 68) = ( 0.5000000 -0.5379559 -0.7657140), wk = 0.0031646 k( 69) = ( 0.5000000 -0.5271705 -0.7832766), wk = 0.0031646 k( 70) = ( 0.5000000 -0.5163851 -0.8008391), wk = 0.0031646 k( 71) = ( 0.5000000 -0.5055997 -0.8184017), wk = 0.0031646 k( 72) = ( 0.5000000 -0.4948143 -0.8359642), wk = 0.0031646 k( 73) = ( 0.5000000 -0.4840289 -0.8535267), wk = 0.0031646 k( 74) = ( 0.5000000 -0.4732435 -0.8710893), wk = 0.0031646 k( 75) = ( 0.5000000 -0.4624581 -0.8886518), wk = 0.0031646 k( 76) = ( 0.5000000 -0.4516727 -0.9062144), wk = 0.0031646 k( 77) = ( 0.5000000 -0.4408873 -0.9237769), wk = 0.0031646 k( 78) = ( 0.5000000 -0.4301019 -0.9413394), wk = 0.0031646 k( 79) = ( 0.5000000 -0.4193165 -0.9589020), wk = 0.0031646 k( 80) = ( 0.5000000 -0.4085311 -0.9764645), wk = 0.0031646 k( 81) = ( 0.5000000 -0.3977457 -0.9940271), wk = 0.0031646 k( 82) = ( 0.8114322 -0.3015437 -0.8043262), wk = 0.0031646 k( 83) = ( 0.8052036 -0.2924238 -0.7863427), wk = 0.0031646 k( 84) = ( 0.7989749 -0.2833039 -0.7683591), wk = 0.0031646 k( 85) = ( 0.7927463 -0.2741840 -0.7503756), wk = 0.0031646 k( 86) = ( 0.7865176 -0.2650641 -0.7323920), wk = 0.0031646 k( 87) = ( 0.7802890 -0.2559442 -0.7144085), wk = 0.0031646 k( 88) = ( 0.7740603 -0.2468244 -0.6964250), wk = 0.0031646 k( 89) = ( 0.7678317 -0.2377045 -0.6784414), wk = 0.0031646 k( 90) = ( 0.7616030 -0.2285846 -0.6604579), wk = 0.0031646 k( 91) = ( 0.7553744 -0.2194647 -0.6424744), wk = 0.0031646 k( 92) = ( 0.7491458 -0.2103448 -0.6244909), wk = 0.0031646 k( 93) = ( 0.7429171 -0.2012249 -0.6065073), wk = 0.0031646 k( 94) = ( 0.7366885 -0.1921050 -0.5885238), wk = 0.0031646 k( 95) = ( 0.7304598 -0.1829851 -0.5705403), wk = 0.0031646 k( 96) = ( 0.7242312 -0.1738652 -0.5525567), wk = 0.0031646 k( 97) = ( 0.7180025 -0.1647453 -0.5345732), wk = 0.0031646 k( 98) = ( 0.7117739 -0.1556254 -0.5165897), wk = 0.0031646 k( 99) = ( 0.7055453 -0.1465055 -0.4986061), wk = 0.0031646 k( 100) = ( 0.6993166 -0.1373856 -0.4806226), wk = 0.0031646 k( 101) = ( 0.6930880 -0.1282657 -0.4626391), wk = 0.0031646 k( 102) = ( 0.6868593 -0.1191458 -0.4446555), wk = 0.0031646 k( 103) = ( 0.6806307 -0.1100260 -0.4266720), wk = 0.0031646 k( 104) = ( 0.6744020 -0.1009061 -0.4086885), wk = 0.0031646 k( 105) = ( 0.6681734 -0.0917862 -0.3907049), wk = 0.0031646 k( 106) = ( 0.6619447 -0.0826663 -0.3727214), wk = 0.0031646 k( 107) = ( 0.6557161 -0.0735464 -0.3547379), wk = 0.0031646 k( 108) = ( 0.6494875 -0.0644265 -0.3367544), wk = 0.0031646 k( 109) = ( 0.6432588 -0.0553066 -0.3187708), wk = 0.0031646 k( 110) = ( 0.6370302 -0.0461867 -0.3007873), wk = 0.0031646 k( 111) = ( 0.6308015 -0.0370668 -0.2828037), wk = 0.0031646 k( 112) = ( 0.6245729 -0.0279469 -0.2648202), wk = 0.0031646 k( 113) = ( 0.6183442 -0.0188270 -0.2468367), wk = 0.0031646 k( 114) = ( 0.6121156 -0.0097071 -0.2288531), wk = 0.0031646 k( 115) = ( 0.6058870 -0.0005872 -0.2108696), wk = 0.0031646 k( 116) = ( 0.5996583 0.0085327 -0.1928861), wk = 0.0031646 k( 117) = ( 0.5934297 0.0176525 -0.1749025), wk = 0.0031646 k( 118) = ( 0.5872010 0.0267724 -0.1569190), wk = 0.0031646 k( 119) = ( 0.5809724 0.0358923 -0.1389355), wk = 0.0031646 k( 120) = ( 0.5747437 0.0450122 -0.1209520), wk = 0.0031646 k( 121) = ( 0.5685151 0.0541321 -0.1029684), wk = 0.0031646 k( 122) = ( 0.5622864 0.0632520 -0.0849849), wk = 0.0031646 k( 123) = ( 0.5560578 0.0723719 -0.0670014), wk = 0.0031646 k( 124) = ( 0.5498291 0.0814918 -0.0490178), wk = 0.0031646 k( 125) = ( 0.5436005 0.0906117 -0.0310343), wk = 0.0031646 k( 126) = ( 0.5373719 0.0997316 -0.0130507), wk = 0.0031646 k( 127) = ( 0.5311432 0.1088515 0.0049328), wk = 0.0031646 k( 128) = ( 0.5249146 0.1179714 0.0229163), wk = 0.0031646 k( 129) = ( 0.5186859 0.1270913 0.0408998), wk = 0.0031646 k( 130) = ( 0.5124573 0.1362112 0.0588834), wk = 0.0031646 k( 131) = ( 0.5062286 0.1453311 0.0768669), wk = 0.0031646 k( 132) = ( 0.5000000 0.1544509 0.0948504), wk = 0.0031646 k( 133) = ( 0.5000000 0.1544509 0.0948504), wk = 0.0031646 k( 134) = ( 0.4807692 0.1485105 0.0912023), wk = 0.0031646 k( 135) = ( 0.4615385 0.1425701 0.0875542), wk = 0.0031646 k( 136) = ( 0.4423077 0.1366297 0.0839062), wk = 0.0031646 k( 137) = ( 0.4230769 0.1306893 0.0802581), wk = 0.0031646 k( 138) = ( 0.4038462 0.1247488 0.0766100), wk = 0.0031646 k( 139) = ( 0.3846154 0.1188084 0.0729619), wk = 0.0031646 k( 140) = ( 0.3653846 0.1128680 0.0693138), wk = 0.0031646 k( 141) = ( 0.3461538 0.1069276 0.0656657), wk = 0.0031646 k( 142) = ( 0.3269231 0.1009872 0.0620176), wk = 0.0031646 k( 143) = ( 0.3076923 0.0950467 0.0583695), wk = 0.0031646 k( 144) = ( 0.2884615 0.0891063 0.0547214), wk = 0.0031646 k( 145) = ( 0.2692308 0.0831659 0.0510733), wk = 0.0031646 k( 146) = ( 0.2500000 0.0772255 0.0474252), wk = 0.0031646 k( 147) = ( 0.2307692 0.0712851 0.0437771), wk = 0.0031646 k( 148) = ( 0.2115385 0.0653446 0.0401290), wk = 0.0031646 k( 149) = ( 0.1923077 0.0594042 0.0364809), wk = 0.0031646 k( 150) = ( 0.1730769 0.0534638 0.0328328), wk = 0.0031646 k( 151) = ( 0.1538461 0.0475234 0.0291847), wk = 0.0031646 k( 152) = ( 0.1346154 0.0415829 0.0255367), wk = 0.0031646 k( 153) = ( 0.1153846 0.0356425 0.0218886), wk = 0.0031646 k( 154) = ( 0.0961538 0.0297021 0.0182405), wk = 0.0031646 k( 155) = ( 0.0769231 0.0237617 0.0145924), wk = 0.0031646 k( 156) = ( 0.0576923 0.0178213 0.0109443), wk = 0.0031646 k( 157) = ( 0.0384615 0.0118808 0.0072962), wk = 0.0031646 k( 158) = ( 0.0192308 0.0059404 0.0036481), wk = 0.0031646 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 161) = ( 0.0061479 -0.0090017 -0.0177505), wk = 0.0031646 k( 162) = ( 0.0122959 -0.0180034 -0.0355010), wk = 0.0031646 k( 163) = ( 0.0184438 -0.0270051 -0.0532514), wk = 0.0031646 k( 164) = ( 0.0245917 -0.0360068 -0.0710019), wk = 0.0031646 k( 165) = ( 0.0307396 -0.0450085 -0.0887524), wk = 0.0031646 k( 166) = ( 0.0368876 -0.0540102 -0.1065029), wk = 0.0031646 k( 167) = ( 0.0430355 -0.0630120 -0.1242534), wk = 0.0031646 k( 168) = ( 0.0491834 -0.0720137 -0.1420039), wk = 0.0031646 k( 169) = ( 0.0553313 -0.0810154 -0.1597543), wk = 0.0031646 k( 170) = ( 0.0614793 -0.0900171 -0.1775048), wk = 0.0031646 k( 171) = ( 0.0676272 -0.0990188 -0.1952553), wk = 0.0031646 k( 172) = ( 0.0737751 -0.1080205 -0.2130058), wk = 0.0031646 k( 173) = ( 0.0799230 -0.1170222 -0.2307563), wk = 0.0031646 k( 174) = ( 0.0860710 -0.1260239 -0.2485067), wk = 0.0031646 k( 175) = ( 0.0922189 -0.1350256 -0.2662572), wk = 0.0031646 k( 176) = ( 0.0983668 -0.1440273 -0.2840077), wk = 0.0031646 k( 177) = ( 0.1045148 -0.1530290 -0.3017582), wk = 0.0031646 k( 178) = ( 0.1106627 -0.1620307 -0.3195087), wk = 0.0031646 k( 179) = ( 0.1168106 -0.1710325 -0.3372592), wk = 0.0031646 k( 180) = ( 0.1229585 -0.1800342 -0.3550097), wk = 0.0031646 k( 181) = ( 0.1291065 -0.1890359 -0.3727601), wk = 0.0031646 k( 182) = ( 0.1352544 -0.1980376 -0.3905106), wk = 0.0031646 k( 183) = ( 0.1414023 -0.2070393 -0.4082611), wk = 0.0031646 k( 184) = ( 0.1475502 -0.2160410 -0.4260116), wk = 0.0031646 k( 185) = ( 0.1536982 -0.2250427 -0.4437621), wk = 0.0031646 k( 186) = ( 0.1598461 -0.2340444 -0.4615126), wk = 0.0031646 k( 187) = ( 0.1659940 -0.2430461 -0.4792630), wk = 0.0031646 k( 188) = ( 0.1721419 -0.2520478 -0.4970135), wk = 0.0031646 k( 189) = ( 0.1782899 -0.2610495 -0.5147640), wk = 0.0031646 k( 190) = ( 0.1844378 -0.2700512 -0.5325145), wk = 0.0031646 k( 191) = ( 0.1905857 -0.2790530 -0.5502650), wk = 0.0031646 k( 192) = ( 0.1967337 -0.2880547 -0.5680155), wk = 0.0031646 k( 193) = ( 0.2028816 -0.2970564 -0.5857659), wk = 0.0031646 k( 194) = ( 0.2090295 -0.3060581 -0.6035164), wk = 0.0031646 k( 195) = ( 0.2151774 -0.3150598 -0.6212669), wk = 0.0031646 k( 196) = ( 0.2213254 -0.3240615 -0.6390174), wk = 0.0031646 k( 197) = ( 0.2274733 -0.3330632 -0.6567679), wk = 0.0031646 k( 198) = ( 0.2336212 -0.3420649 -0.6745184), wk = 0.0031646 k( 199) = ( 0.2397691 -0.3510666 -0.6922688), wk = 0.0031646 k( 200) = ( 0.2459171 -0.3600683 -0.7100193), wk = 0.0031646 k( 201) = ( 0.2520650 -0.3690700 -0.7277698), wk = 0.0031646 k( 202) = ( 0.2582129 -0.3780717 -0.7455203), wk = 0.0031646 k( 203) = ( 0.2643608 -0.3870734 -0.7632708), wk = 0.0031646 k( 204) = ( 0.2705088 -0.3960752 -0.7810213), wk = 0.0031646 k( 205) = ( 0.2766567 -0.4050769 -0.7987718), wk = 0.0031646 k( 206) = ( 0.2828046 -0.4140786 -0.8165222), wk = 0.0031646 k( 207) = ( 0.2889526 -0.4230803 -0.8342727), wk = 0.0031646 k( 208) = ( 0.2951005 -0.4320820 -0.8520232), wk = 0.0031646 k( 209) = ( 0.3012484 -0.4410837 -0.8697737), wk = 0.0031646 k( 210) = ( 0.3073963 -0.4500854 -0.8875242), wk = 0.0031646 k( 211) = ( 0.3135443 -0.4590871 -0.9052747), wk = 0.0031646 k( 212) = ( 0.3196922 -0.4680888 -0.9230251), wk = 0.0031646 k( 213) = ( 0.3258401 -0.4770905 -0.9407756), wk = 0.0031646 k( 214) = ( 0.3319880 -0.4860922 -0.9585261), wk = 0.0031646 k( 215) = ( 0.3381360 -0.4950939 -0.9762766), wk = 0.0031646 k( 216) = ( 0.3442839 -0.5040957 -0.9940271), wk = 0.0031646 k( 217) = ( 0.6557161 -0.3496447 -0.8991766), wk = 0.0031646 k( 218) = ( 0.6494875 -0.3294809 -0.8991766), wk = 0.0031646 k( 219) = ( 0.6432588 -0.3093171 -0.8991766), wk = 0.0031646 k( 220) = ( 0.6370302 -0.2891532 -0.8991766), wk = 0.0031646 k( 221) = ( 0.6308015 -0.2689894 -0.8991766), wk = 0.0031646 k( 222) = ( 0.6245729 -0.2488256 -0.8991766), wk = 0.0031646 k( 223) = ( 0.6183442 -0.2286618 -0.8991766), wk = 0.0031646 k( 224) = ( 0.6121156 -0.2084979 -0.8991766), wk = 0.0031646 k( 225) = ( 0.6058870 -0.1883341 -0.8991766), wk = 0.0031646 k( 226) = ( 0.5996583 -0.1681703 -0.8991766), wk = 0.0031646 k( 227) = ( 0.5934297 -0.1480064 -0.8991766), wk = 0.0031646 k( 228) = ( 0.5872010 -0.1278426 -0.8991766), wk = 0.0031646 k( 229) = ( 0.5809724 -0.1076788 -0.8991766), wk = 0.0031646 k( 230) = ( 0.5747437 -0.0875150 -0.8991766), wk = 0.0031646 k( 231) = ( 0.5685151 -0.0673511 -0.8991766), wk = 0.0031646 k( 232) = ( 0.5622864 -0.0471873 -0.8991766), wk = 0.0031646 k( 233) = ( 0.5560578 -0.0270235 -0.8991766), wk = 0.0031646 k( 234) = ( 0.5498291 -0.0068597 -0.8991766), wk = 0.0031646 k( 235) = ( 0.5436005 0.0133042 -0.8991766), wk = 0.0031646 k( 236) = ( 0.5373719 0.0334680 -0.8991766), wk = 0.0031646 k( 237) = ( 0.5311432 0.0536318 -0.8991766), wk = 0.0031646 k( 238) = ( 0.5249146 0.0737956 -0.8991766), wk = 0.0031646 k( 239) = ( 0.5186859 0.0939595 -0.8991766), wk = 0.0031646 k( 240) = ( 0.5124573 0.1141233 -0.8991766), wk = 0.0031646 k( 241) = ( 0.5062286 0.1342871 -0.8991766), wk = 0.0031646 k( 242) = ( 0.5000000 0.1544509 -0.8991766), wk = 0.0031646 k( 243) = ( 0.5000000 0.1544509 -0.8991766), wk = 0.0031646 k( 244) = ( 0.5173018 0.1597955 -0.8886377), wk = 0.0031646 k( 245) = ( 0.5346036 0.1651401 -0.8780987), wk = 0.0031646 k( 246) = ( 0.5519054 0.1704846 -0.8675598), wk = 0.0031646 k( 247) = ( 0.5692072 0.1758292 -0.8570209), wk = 0.0031646 k( 248) = ( 0.5865089 0.1811737 -0.8464819), wk = 0.0031646 k( 249) = ( 0.6038107 0.1865183 -0.8359430), wk = 0.0031646 k( 250) = ( 0.6211125 0.1918628 -0.8254041), wk = 0.0031646 k( 251) = ( 0.6384143 0.1972074 -0.8148651), wk = 0.0031646 k( 252) = ( 0.6557161 0.2025519 -0.8043262), wk = 0.0031646 k( 253) = ( 0.6557161 0.2025519 -0.8043262), wk = 0.0031646 k( 254) = ( 0.6521771 0.2014587 -0.7838904), wk = 0.0031646 k( 255) = ( 0.6486381 0.2003655 -0.7634545), wk = 0.0031646 k( 256) = ( 0.6450991 0.1992723 -0.7430187), wk = 0.0031646 k( 257) = ( 0.6415601 0.1981791 -0.7225828), wk = 0.0031646 k( 258) = ( 0.6380211 0.1970859 -0.7021470), wk = 0.0031646 k( 259) = ( 0.6344821 0.1959927 -0.6817112), wk = 0.0031646 k( 260) = ( 0.6309431 0.1948995 -0.6612754), wk = 0.0031646 k( 261) = ( 0.6274041 0.1938063 -0.6408395), wk = 0.0031646 k( 262) = ( 0.6238651 0.1927131 -0.6204037), wk = 0.0031646 k( 263) = ( 0.6203261 0.1916199 -0.5999679), wk = 0.0031646 k( 264) = ( 0.6167871 0.1905267 -0.5795320), wk = 0.0031646 k( 265) = ( 0.6132481 0.1894335 -0.5590962), wk = 0.0031646 k( 266) = ( 0.6097091 0.1883403 -0.5386604), wk = 0.0031646 k( 267) = ( 0.6061701 0.1872471 -0.5182245), wk = 0.0031646 k( 268) = ( 0.6026311 0.1861539 -0.4977887), wk = 0.0031646 k( 269) = ( 0.5990921 0.1850607 -0.4773529), wk = 0.0031646 k( 270) = ( 0.5955531 0.1839675 -0.4569170), wk = 0.0031646 k( 271) = ( 0.5920141 0.1828743 -0.4364812), wk = 0.0031646 k( 272) = ( 0.5884751 0.1817811 -0.4160454), wk = 0.0031646 k( 273) = ( 0.5849361 0.1806879 -0.3956095), wk = 0.0031646 k( 274) = ( 0.5813970 0.1795946 -0.3751737), wk = 0.0031646 k( 275) = ( 0.5778581 0.1785014 -0.3547379), wk = 0.0031646 k( 276) = ( 0.5743191 0.1774082 -0.3343021), wk = 0.0031646 k( 277) = ( 0.5707800 0.1763150 -0.3138662), wk = 0.0031646 k( 278) = ( 0.5672410 0.1752218 -0.2934304), wk = 0.0031646 k( 279) = ( 0.5637020 0.1741286 -0.2729945), wk = 0.0031646 k( 280) = ( 0.5601630 0.1730354 -0.2525587), wk = 0.0031646 k( 281) = ( 0.5566240 0.1719422 -0.2321229), wk = 0.0031646 k( 282) = ( 0.5530850 0.1708490 -0.2116870), wk = 0.0031646 k( 283) = ( 0.5495460 0.1697558 -0.1912512), wk = 0.0031646 k( 284) = ( 0.5460070 0.1686626 -0.1708154), wk = 0.0031646 k( 285) = ( 0.5424680 0.1675694 -0.1503795), wk = 0.0031646 k( 286) = ( 0.5389290 0.1664762 -0.1299437), wk = 0.0031646 k( 287) = ( 0.5353900 0.1653830 -0.1095079), wk = 0.0031646 k( 288) = ( 0.5318510 0.1642898 -0.0890721), wk = 0.0031646 k( 289) = ( 0.5283120 0.1631966 -0.0686362), wk = 0.0031646 k( 290) = ( 0.5247730 0.1621034 -0.0482004), wk = 0.0031646 k( 291) = ( 0.5212340 0.1610102 -0.0277646), wk = 0.0031646 k( 292) = ( 0.5176950 0.1599170 -0.0073287), wk = 0.0031646 k( 293) = ( 0.5141560 0.1588238 0.0131071), wk = 0.0031646 k( 294) = ( 0.5106170 0.1577306 0.0335429), wk = 0.0031646 k( 295) = ( 0.5070780 0.1566374 0.0539788), wk = 0.0031646 k( 296) = ( 0.5035390 0.1555441 0.0744146), wk = 0.0031646 k( 297) = ( 0.5000000 0.1544509 0.0948504), wk = 0.0031646 k( 298) = ( 0.5000000 -0.7320930 -0.4495883), wk = 0.0031646 k( 299) = ( 0.5173018 -0.7235124 -0.4443188), wk = 0.0031646 k( 300) = ( 0.5346036 -0.7149318 -0.4390494), wk = 0.0031646 k( 301) = ( 0.5519054 -0.7063512 -0.4337799), wk = 0.0031646 k( 302) = ( 0.5692072 -0.6977706 -0.4285104), wk = 0.0031646 k( 303) = ( 0.5865089 -0.6891899 -0.4232410), wk = 0.0031646 k( 304) = ( 0.6038107 -0.6806093 -0.4179715), wk = 0.0031646 k( 305) = ( 0.6211125 -0.6720287 -0.4127020), wk = 0.0031646 k( 306) = ( 0.6384143 -0.6634481 -0.4074326), wk = 0.0031646 k( 307) = ( 0.6557161 -0.6548675 -0.4021631), wk = 0.0031646 k( 308) = ( 0.6730179 -0.6462869 -0.3968936), wk = 0.0031646 k( 309) = ( 0.6903197 -0.6377063 -0.3916242), wk = 0.0031646 k( 310) = ( 0.7076215 -0.6291257 -0.3863547), wk = 0.0031646 k( 311) = ( 0.7249233 -0.6205451 -0.3810852), wk = 0.0031646 k( 312) = ( 0.7422250 -0.6119645 -0.3758157), wk = 0.0031646 k( 313) = ( 0.7595268 -0.6033839 -0.3705463), wk = 0.0031646 k( 314) = ( 0.7768286 -0.5948033 -0.3652768), wk = 0.0031646 k( 315) = ( 0.7941304 -0.5862226 -0.3600073), wk = 0.0031646 k( 316) = ( 0.8114322 -0.5776420 -0.3547379), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 0.0000000 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0208333 -0.0000000 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0520833 -0.0000000 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0729167 -0.0000000 0.0000000), wk = 0.0031646 k( 9) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0031646 k( 10) = ( 0.0937500 0.0000000 -0.0000000), wk = 0.0031646 k( 11) = ( 0.1041667 -0.0000000 -0.0000000), wk = 0.0031646 k( 12) = ( 0.1145833 0.0000000 -0.0000000), wk = 0.0031646 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0031646 k( 14) = ( 0.1354167 -0.0000000 -0.0000000), wk = 0.0031646 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0031646 k( 16) = ( 0.1562500 -0.0000000 -0.0000000), wk = 0.0031646 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031646 k( 18) = ( 0.1770833 -0.0000000 -0.0000000), wk = 0.0031646 k( 19) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0031646 k( 20) = ( 0.1979167 -0.0000000 -0.0000000), wk = 0.0031646 k( 21) = ( 0.2083333 -0.0000000 0.0000000), wk = 0.0031646 k( 22) = ( 0.2187500 -0.0000000 -0.0000000), wk = 0.0031646 k( 23) = ( 0.2291667 0.0000000 -0.0000000), wk = 0.0031646 k( 24) = ( 0.2395833 0.0000000 -0.0000000), wk = 0.0031646 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0031646 k( 26) = ( 0.2604167 -0.0000000 -0.0000000), wk = 0.0031646 k( 27) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0031646 k( 28) = ( 0.2812500 0.0000000 -0.0000000), wk = 0.0031646 k( 29) = ( 0.2916667 -0.0000000 0.0000000), wk = 0.0031646 k( 30) = ( 0.3020833 -0.0000000 -0.0000000), wk = 0.0031646 k( 31) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0031646 k( 32) = ( 0.3229167 -0.0000000 -0.0000000), wk = 0.0031646 k( 33) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0031646 k( 34) = ( 0.3437500 -0.0000000 -0.0000000), wk = 0.0031646 k( 35) = ( 0.3541667 -0.0000000 -0.0000000), wk = 0.0031646 k( 36) = ( 0.3645833 -0.0000000 -0.0000000), wk = 0.0031646 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0031646 k( 38) = ( 0.3854167 -0.0000000 0.0000000), wk = 0.0031646 k( 39) = ( 0.3958333 0.0000000 -0.0000000), wk = 0.0031646 k( 40) = ( 0.4062500 -0.0000000 0.0000000), wk = 0.0031646 k( 41) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0031646 k( 42) = ( 0.4270833 -0.0000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.4583333 -0.0000000 -0.0000000), wk = 0.0031646 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.4791667 -0.0000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.4895833 0.0000000 -0.0000000), wk = 0.0031646 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.5000000 0.0060828 -0.0060828), wk = 0.0031646 k( 52) = ( 0.5000000 0.0121657 -0.0121657), wk = 0.0031646 k( 53) = ( 0.5000000 0.0182485 -0.0182485), wk = 0.0031646 k( 54) = ( 0.5000000 0.0243313 -0.0243313), wk = 0.0031646 k( 55) = ( 0.5000000 0.0304142 -0.0304142), wk = 0.0031646 k( 56) = ( 0.5000000 0.0364970 -0.0364970), wk = 0.0031646 k( 57) = ( 0.5000000 0.0425798 -0.0425798), wk = 0.0031646 k( 58) = ( 0.5000000 0.0486627 -0.0486627), wk = 0.0031646 k( 59) = ( 0.5000000 0.0547455 -0.0547455), wk = 0.0031646 k( 60) = ( 0.5000000 0.0608283 -0.0608283), wk = 0.0031646 k( 61) = ( 0.5000000 0.0669111 -0.0669112), wk = 0.0031646 k( 62) = ( 0.5000000 0.0729940 -0.0729940), wk = 0.0031646 k( 63) = ( 0.5000000 0.0790768 -0.0790768), wk = 0.0031646 k( 64) = ( 0.5000000 0.0851596 -0.0851597), wk = 0.0031646 k( 65) = ( 0.5000000 0.0912425 -0.0912425), wk = 0.0031646 k( 66) = ( 0.5000000 0.0973253 -0.0973253), wk = 0.0031646 k( 67) = ( 0.5000000 0.1034081 -0.1034082), wk = 0.0031646 k( 68) = ( 0.5000000 0.1094910 -0.1094910), wk = 0.0031646 k( 69) = ( 0.5000000 0.1155738 -0.1155738), wk = 0.0031646 k( 70) = ( 0.5000000 0.1216566 -0.1216566), wk = 0.0031646 k( 71) = ( 0.5000000 0.1277395 -0.1277395), wk = 0.0031646 k( 72) = ( 0.5000000 0.1338223 -0.1338223), wk = 0.0031646 k( 73) = ( 0.5000000 0.1399051 -0.1399051), wk = 0.0031646 k( 74) = ( 0.5000000 0.1459880 -0.1459880), wk = 0.0031646 k( 75) = ( 0.5000000 0.1520708 -0.1520708), wk = 0.0031646 k( 76) = ( 0.5000000 0.1581536 -0.1581536), wk = 0.0031646 k( 77) = ( 0.5000000 0.1642365 -0.1642365), wk = 0.0031646 k( 78) = ( 0.5000000 0.1703193 -0.1703193), wk = 0.0031646 k( 79) = ( 0.5000000 0.1764021 -0.1764021), wk = 0.0031646 k( 80) = ( 0.5000000 0.1824850 -0.1824850), wk = 0.0031646 k( 81) = ( 0.5000000 0.1885678 -0.1885678), wk = 0.0031646 k( 82) = ( 0.8114322 0.5000000 0.1885678), wk = 0.0031646 k( 83) = ( 0.8052036 0.5000000 0.1947964), wk = 0.0031646 k( 84) = ( 0.7989749 0.5000000 0.2010251), wk = 0.0031646 k( 85) = ( 0.7927463 0.5000000 0.2072537), wk = 0.0031646 k( 86) = ( 0.7865176 0.5000000 0.2134824), wk = 0.0031646 k( 87) = ( 0.7802890 0.5000000 0.2197110), wk = 0.0031646 k( 88) = ( 0.7740603 0.5000000 0.2259397), wk = 0.0031646 k( 89) = ( 0.7678317 0.5000000 0.2321683), wk = 0.0031646 k( 90) = ( 0.7616030 0.5000000 0.2383969), wk = 0.0031646 k( 91) = ( 0.7553744 0.5000000 0.2446256), wk = 0.0031646 k( 92) = ( 0.7491458 0.5000000 0.2508542), wk = 0.0031646 k( 93) = ( 0.7429171 0.5000000 0.2570829), wk = 0.0031646 k( 94) = ( 0.7366885 0.5000000 0.2633115), wk = 0.0031646 k( 95) = ( 0.7304598 0.5000000 0.2695402), wk = 0.0031646 k( 96) = ( 0.7242312 0.5000000 0.2757688), wk = 0.0031646 k( 97) = ( 0.7180025 0.5000000 0.2819975), wk = 0.0031646 k( 98) = ( 0.7117739 0.5000000 0.2882261), wk = 0.0031646 k( 99) = ( 0.7055453 0.5000000 0.2944547), wk = 0.0031646 k( 100) = ( 0.6993166 0.5000000 0.3006834), wk = 0.0031646 k( 101) = ( 0.6930880 0.5000000 0.3069120), wk = 0.0031646 k( 102) = ( 0.6868593 0.5000000 0.3131407), wk = 0.0031646 k( 103) = ( 0.6806307 0.5000000 0.3193693), wk = 0.0031646 k( 104) = ( 0.6744020 0.5000000 0.3255980), wk = 0.0031646 k( 105) = ( 0.6681734 0.5000000 0.3318266), wk = 0.0031646 k( 106) = ( 0.6619447 0.5000000 0.3380553), wk = 0.0031646 k( 107) = ( 0.6557161 0.5000000 0.3442839), wk = 0.0031646 k( 108) = ( 0.6494875 0.5000000 0.3505125), wk = 0.0031646 k( 109) = ( 0.6432588 0.5000000 0.3567412), wk = 0.0031646 k( 110) = ( 0.6370302 0.5000000 0.3629698), wk = 0.0031646 k( 111) = ( 0.6308015 0.5000000 0.3691985), wk = 0.0031646 k( 112) = ( 0.6245729 0.5000000 0.3754271), wk = 0.0031646 k( 113) = ( 0.6183442 0.5000000 0.3816558), wk = 0.0031646 k( 114) = ( 0.6121156 0.5000000 0.3878844), wk = 0.0031646 k( 115) = ( 0.6058870 0.5000000 0.3941130), wk = 0.0031646 k( 116) = ( 0.5996583 0.5000000 0.4003417), wk = 0.0031646 k( 117) = ( 0.5934297 0.5000000 0.4065703), wk = 0.0031646 k( 118) = ( 0.5872010 0.5000000 0.4127990), wk = 0.0031646 k( 119) = ( 0.5809724 0.5000000 0.4190276), wk = 0.0031646 k( 120) = ( 0.5747437 0.5000000 0.4252563), wk = 0.0031646 k( 121) = ( 0.5685151 0.5000000 0.4314849), wk = 0.0031646 k( 122) = ( 0.5622864 0.5000000 0.4377136), wk = 0.0031646 k( 123) = ( 0.5560578 0.5000000 0.4439422), wk = 0.0031646 k( 124) = ( 0.5498291 0.5000000 0.4501708), wk = 0.0031646 k( 125) = ( 0.5436005 0.5000000 0.4563995), wk = 0.0031646 k( 126) = ( 0.5373719 0.5000000 0.4626281), wk = 0.0031646 k( 127) = ( 0.5311432 0.5000000 0.4688568), wk = 0.0031646 k( 128) = ( 0.5249146 0.5000000 0.4750854), wk = 0.0031646 k( 129) = ( 0.5186859 0.5000000 0.4813141), wk = 0.0031646 k( 130) = ( 0.5124573 0.5000000 0.4875427), wk = 0.0031646 k( 131) = ( 0.5062286 0.5000000 0.4937714), wk = 0.0031646 k( 132) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 134) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0031646 k( 135) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0031646 k( 136) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0031646 k( 137) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0031646 k( 138) = ( 0.4038462 0.4038462 0.4038461), wk = 0.0031646 k( 139) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0031646 k( 140) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0031646 k( 141) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0031646 k( 142) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0031646 k( 143) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0031646 k( 144) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0031646 k( 145) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0031646 k( 146) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031646 k( 147) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0031646 k( 148) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0031646 k( 149) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0031646 k( 150) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0031646 k( 151) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0031646 k( 152) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0031646 k( 153) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0031646 k( 154) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0031646 k( 155) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0031646 k( 156) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0031646 k( 157) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0031646 k( 158) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0031646 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 161) = ( 0.0061479 -0.0000000 -0.0061479), wk = 0.0031646 k( 162) = ( 0.0122959 0.0000000 -0.0122959), wk = 0.0031646 k( 163) = ( 0.0184438 -0.0000000 -0.0184438), wk = 0.0031646 k( 164) = ( 0.0245917 0.0000000 -0.0245917), wk = 0.0031646 k( 165) = ( 0.0307396 0.0000000 -0.0307396), wk = 0.0031646 k( 166) = ( 0.0368876 -0.0000000 -0.0368876), wk = 0.0031646 k( 167) = ( 0.0430355 -0.0000000 -0.0430355), wk = 0.0031646 k( 168) = ( 0.0491834 -0.0000000 -0.0491834), wk = 0.0031646 k( 169) = ( 0.0553313 -0.0000000 -0.0553313), wk = 0.0031646 k( 170) = ( 0.0614793 0.0000000 -0.0614793), wk = 0.0031646 k( 171) = ( 0.0676272 0.0000000 -0.0676272), wk = 0.0031646 k( 172) = ( 0.0737751 -0.0000000 -0.0737751), wk = 0.0031646 k( 173) = ( 0.0799230 0.0000000 -0.0799230), wk = 0.0031646 k( 174) = ( 0.0860710 -0.0000000 -0.0860710), wk = 0.0031646 k( 175) = ( 0.0922189 -0.0000000 -0.0922189), wk = 0.0031646 k( 176) = ( 0.0983668 -0.0000000 -0.0983668), wk = 0.0031646 k( 177) = ( 0.1045148 0.0000000 -0.1045148), wk = 0.0031646 k( 178) = ( 0.1106627 -0.0000000 -0.1106627), wk = 0.0031646 k( 179) = ( 0.1168106 -0.0000000 -0.1168106), wk = 0.0031646 k( 180) = ( 0.1229585 0.0000000 -0.1229585), wk = 0.0031646 k( 181) = ( 0.1291065 0.0000000 -0.1291065), wk = 0.0031646 k( 182) = ( 0.1352544 -0.0000000 -0.1352544), wk = 0.0031646 k( 183) = ( 0.1414023 0.0000000 -0.1414023), wk = 0.0031646 k( 184) = ( 0.1475502 -0.0000000 -0.1475502), wk = 0.0031646 k( 185) = ( 0.1536982 -0.0000000 -0.1536982), wk = 0.0031646 k( 186) = ( 0.1598461 0.0000000 -0.1598461), wk = 0.0031646 k( 187) = ( 0.1659940 0.0000000 -0.1659940), wk = 0.0031646 k( 188) = ( 0.1721419 -0.0000000 -0.1721419), wk = 0.0031646 k( 189) = ( 0.1782899 0.0000000 -0.1782899), wk = 0.0031646 k( 190) = ( 0.1844378 -0.0000000 -0.1844378), wk = 0.0031646 k( 191) = ( 0.1905857 -0.0000000 -0.1905857), wk = 0.0031646 k( 192) = ( 0.1967337 -0.0000000 -0.1967337), wk = 0.0031646 k( 193) = ( 0.2028816 0.0000000 -0.2028816), wk = 0.0031646 k( 194) = ( 0.2090295 0.0000000 -0.2090295), wk = 0.0031646 k( 195) = ( 0.2151774 -0.0000000 -0.2151774), wk = 0.0031646 k( 196) = ( 0.2213254 -0.0000000 -0.2213254), wk = 0.0031646 k( 197) = ( 0.2274733 -0.0000000 -0.2274733), wk = 0.0031646 k( 198) = ( 0.2336212 -0.0000000 -0.2336212), wk = 0.0031646 k( 199) = ( 0.2397691 0.0000000 -0.2397691), wk = 0.0031646 k( 200) = ( 0.2459171 -0.0000000 -0.2459171), wk = 0.0031646 k( 201) = ( 0.2520650 -0.0000000 -0.2520650), wk = 0.0031646 k( 202) = ( 0.2582129 0.0000000 -0.2582129), wk = 0.0031646 k( 203) = ( 0.2643608 -0.0000000 -0.2643608), wk = 0.0031646 k( 204) = ( 0.2705088 -0.0000000 -0.2705088), wk = 0.0031646 k( 205) = ( 0.2766567 -0.0000000 -0.2766567), wk = 0.0031646 k( 206) = ( 0.2828046 0.0000000 -0.2828046), wk = 0.0031646 k( 207) = ( 0.2889526 0.0000000 -0.2889526), wk = 0.0031646 k( 208) = ( 0.2951005 -0.0000000 -0.2951005), wk = 0.0031646 k( 209) = ( 0.3012484 -0.0000000 -0.3012484), wk = 0.0031646 k( 210) = ( 0.3073963 -0.0000000 -0.3073963), wk = 0.0031646 k( 211) = ( 0.3135443 -0.0000000 -0.3135443), wk = 0.0031646 k( 212) = ( 0.3196922 -0.0000000 -0.3196922), wk = 0.0031646 k( 213) = ( 0.3258401 0.0000000 -0.3258401), wk = 0.0031646 k( 214) = ( 0.3319880 -0.0000000 -0.3319880), wk = 0.0031646 k( 215) = ( 0.3381360 -0.0000000 -0.3381360), wk = 0.0031646 k( 216) = ( 0.3442839 -0.0000000 -0.3442839), wk = 0.0031646 k( 217) = ( 0.6557161 0.3442839 -0.0000000), wk = 0.0031646 k( 218) = ( 0.6494875 0.3505125 -0.0000000), wk = 0.0031646 k( 219) = ( 0.6432588 0.3567412 -0.0000000), wk = 0.0031646 k( 220) = ( 0.6370302 0.3629698 0.0000000), wk = 0.0031646 k( 221) = ( 0.6308015 0.3691985 -0.0000000), wk = 0.0031646 k( 222) = ( 0.6245729 0.3754271 -0.0000000), wk = 0.0031646 k( 223) = ( 0.6183442 0.3816558 -0.0000000), wk = 0.0031646 k( 224) = ( 0.6121156 0.3878844 -0.0000000), wk = 0.0031646 k( 225) = ( 0.6058870 0.3941131 -0.0000000), wk = 0.0031646 k( 226) = ( 0.5996583 0.4003417 -0.0000000), wk = 0.0031646 k( 227) = ( 0.5934297 0.4065703 -0.0000000), wk = 0.0031646 k( 228) = ( 0.5872010 0.4127990 -0.0000000), wk = 0.0031646 k( 229) = ( 0.5809724 0.4190276 -0.0000000), wk = 0.0031646 k( 230) = ( 0.5747437 0.4252563 -0.0000000), wk = 0.0031646 k( 231) = ( 0.5685151 0.4314849 -0.0000000), wk = 0.0031646 k( 232) = ( 0.5622864 0.4377136 -0.0000000), wk = 0.0031646 k( 233) = ( 0.5560578 0.4439422 -0.0000000), wk = 0.0031646 k( 234) = ( 0.5498291 0.4501709 -0.0000000), wk = 0.0031646 k( 235) = ( 0.5436005 0.4563995 -0.0000000), wk = 0.0031646 k( 236) = ( 0.5373719 0.4626281 -0.0000000), wk = 0.0031646 k( 237) = ( 0.5311432 0.4688568 -0.0000000), wk = 0.0031646 k( 238) = ( 0.5249146 0.4750854 -0.0000000), wk = 0.0031646 k( 239) = ( 0.5186859 0.4813141 -0.0000000), wk = 0.0031646 k( 240) = ( 0.5124573 0.4875427 -0.0000000), wk = 0.0031646 k( 241) = ( 0.5062286 0.4937714 -0.0000000), wk = 0.0031646 k( 242) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 243) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 244) = ( 0.5173018 0.5173018 0.0209520), wk = 0.0031646 k( 245) = ( 0.5346036 0.5346036 0.0419040), wk = 0.0031646 k( 246) = ( 0.5519054 0.5519054 0.0628559), wk = 0.0031646 k( 247) = ( 0.5692072 0.5692072 0.0838079), wk = 0.0031646 k( 248) = ( 0.5865089 0.5865089 0.1047599), wk = 0.0031646 k( 249) = ( 0.6038107 0.6038107 0.1257119), wk = 0.0031646 k( 250) = ( 0.6211125 0.6211125 0.1466638), wk = 0.0031646 k( 251) = ( 0.6384143 0.6384143 0.1676158), wk = 0.0031646 k( 252) = ( 0.6557161 0.6557161 0.1885678), wk = 0.0031646 k( 253) = ( 0.6557161 0.6557161 0.1885678), wk = 0.0031646 k( 254) = ( 0.6521771 0.6521771 0.1956458), wk = 0.0031646 k( 255) = ( 0.6486381 0.6486381 0.2027238), wk = 0.0031646 k( 256) = ( 0.6450991 0.6450991 0.2098018), wk = 0.0031646 k( 257) = ( 0.6415601 0.6415601 0.2168798), wk = 0.0031646 k( 258) = ( 0.6380211 0.6380211 0.2239578), wk = 0.0031646 k( 259) = ( 0.6344821 0.6344821 0.2310358), wk = 0.0031646 k( 260) = ( 0.6309431 0.6309431 0.2381138), wk = 0.0031646 k( 261) = ( 0.6274041 0.6274041 0.2451918), wk = 0.0031646 k( 262) = ( 0.6238651 0.6238651 0.2522698), wk = 0.0031646 k( 263) = ( 0.6203261 0.6203261 0.2593478), wk = 0.0031646 k( 264) = ( 0.6167871 0.6167871 0.2664258), wk = 0.0031646 k( 265) = ( 0.6132481 0.6132481 0.2735038), wk = 0.0031646 k( 266) = ( 0.6097091 0.6097091 0.2805819), wk = 0.0031646 k( 267) = ( 0.6061701 0.6061701 0.2876599), wk = 0.0031646 k( 268) = ( 0.6026311 0.6026311 0.2947379), wk = 0.0031646 k( 269) = ( 0.5990921 0.5990921 0.3018159), wk = 0.0031646 k( 270) = ( 0.5955531 0.5955531 0.3088939), wk = 0.0031646 k( 271) = ( 0.5920141 0.5920141 0.3159719), wk = 0.0031646 k( 272) = ( 0.5884751 0.5884751 0.3230499), wk = 0.0031646 k( 273) = ( 0.5849361 0.5849361 0.3301279), wk = 0.0031646 k( 274) = ( 0.5813970 0.5813970 0.3372059), wk = 0.0031646 k( 275) = ( 0.5778581 0.5778580 0.3442839), wk = 0.0031646 k( 276) = ( 0.5743191 0.5743191 0.3513619), wk = 0.0031646 k( 277) = ( 0.5707800 0.5707800 0.3584399), wk = 0.0031646 k( 278) = ( 0.5672410 0.5672410 0.3655179), wk = 0.0031646 k( 279) = ( 0.5637020 0.5637020 0.3725959), wk = 0.0031646 k( 280) = ( 0.5601630 0.5601630 0.3796739), wk = 0.0031646 k( 281) = ( 0.5566240 0.5566240 0.3867519), wk = 0.0031646 k( 282) = ( 0.5530850 0.5530850 0.3938299), wk = 0.0031646 k( 283) = ( 0.5495460 0.5495460 0.4009079), wk = 0.0031646 k( 284) = ( 0.5460070 0.5460070 0.4079859), wk = 0.0031646 k( 285) = ( 0.5424680 0.5424680 0.4150639), wk = 0.0031646 k( 286) = ( 0.5389290 0.5389290 0.4221419), wk = 0.0031646 k( 287) = ( 0.5353900 0.5353900 0.4292199), wk = 0.0031646 k( 288) = ( 0.5318510 0.5318510 0.4362980), wk = 0.0031646 k( 289) = ( 0.5283120 0.5283120 0.4433760), wk = 0.0031646 k( 290) = ( 0.5247730 0.5247730 0.4504540), wk = 0.0031646 k( 291) = ( 0.5212340 0.5212340 0.4575320), wk = 0.0031646 k( 292) = ( 0.5176950 0.5176950 0.4646100), wk = 0.0031646 k( 293) = ( 0.5141560 0.5141560 0.4716880), wk = 0.0031646 k( 294) = ( 0.5106170 0.5106170 0.4787660), wk = 0.0031646 k( 295) = ( 0.5070780 0.5070780 0.4858440), wk = 0.0031646 k( 296) = ( 0.5035390 0.5035390 0.4929220), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 298) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031646 k( 299) = ( 0.5173018 0.0191269 0.0191269), wk = 0.0031646 k( 300) = ( 0.5346036 0.0382538 0.0382538), wk = 0.0031646 k( 301) = ( 0.5519054 0.0573807 0.0573806), wk = 0.0031646 k( 302) = ( 0.5692072 0.0765075 0.0765075), wk = 0.0031646 k( 303) = ( 0.5865089 0.0956344 0.0956344), wk = 0.0031646 k( 304) = ( 0.6038107 0.1147613 0.1147613), wk = 0.0031646 k( 305) = ( 0.6211125 0.1338882 0.1338882), wk = 0.0031646 k( 306) = ( 0.6384143 0.1530151 0.1530151), wk = 0.0031646 k( 307) = ( 0.6557161 0.1721419 0.1721419), wk = 0.0031646 k( 308) = ( 0.6730179 0.1912688 0.1912688), wk = 0.0031646 k( 309) = ( 0.6903197 0.2103957 0.2103957), wk = 0.0031646 k( 310) = ( 0.7076215 0.2295226 0.2295226), wk = 0.0031646 k( 311) = ( 0.7249233 0.2486495 0.2486495), wk = 0.0031646 k( 312) = ( 0.7422250 0.2677764 0.2677764), wk = 0.0031646 k( 313) = ( 0.7595268 0.2869032 0.2869032), wk = 0.0031646 k( 314) = ( 0.7768286 0.3060301 0.3060301), wk = 0.0031646 k( 315) = ( 0.7941304 0.3251570 0.3251570), wk = 0.0031646 k( 316) = ( 0.8114322 0.3442839 0.3442839), wk = 0.0031646 Dense grid: 43527 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 26789 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 206, 34) NL pseudopotentials 0.10 Mb ( 103, 62) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1209) G-vector shells 0.01 Mb ( 1001) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 206, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./ZnBr2.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 5.1 secs Computing kpt #: 2 total cpu time spent up to now is 5.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.6 secs Computing kpt #: 4 total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 6.2 secs Computing kpt #: 6 total cpu time spent up to now is 6.4 secs Computing kpt #: 7 total cpu time spent up to now is 6.7 secs Computing kpt #: 8 total cpu time spent up to now is 7.0 secs Computing kpt #: 9 total cpu time spent up to now is 7.2 secs Computing kpt #: 10 total cpu time spent up to now is 7.5 secs Computing kpt #: 11 total cpu time spent up to now is 7.8 secs Computing kpt #: 12 total cpu time spent up to now is 8.0 secs Computing kpt #: 13 total cpu time spent up to now is 8.3 secs Computing kpt #: 14 total cpu time spent up to now is 8.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.1 secs Computing kpt #: 17 total cpu time spent up to now is 9.4 secs Computing kpt #: 18 total cpu time spent up to now is 9.6 secs Computing kpt #: 19 total cpu time spent up to now is 9.9 secs Computing kpt #: 20 total cpu time spent up to now is 10.2 secs Computing kpt #: 21 total cpu time spent up to now is 10.4 secs Computing kpt #: 22 total cpu time spent up to now is 10.7 secs Computing kpt #: 23 total cpu time spent up to now is 11.0 secs Computing kpt #: 24 total cpu time spent up to now is 11.3 secs Computing kpt #: 25 total cpu time spent up to now is 11.5 secs Computing kpt #: 26 total cpu time spent up to now is 11.8 secs Computing kpt #: 27 total cpu time spent up to now is 12.1 secs Computing kpt #: 28 total cpu time spent up to now is 12.4 secs Computing kpt #: 29 total cpu time spent up to now is 12.7 secs Computing kpt #: 30 total cpu time spent up to now is 12.9 secs Computing kpt #: 31 total cpu time spent up to now is 13.2 secs Computing kpt #: 32 total cpu time spent up to now is 13.5 secs Computing kpt #: 33 total cpu time spent up to now is 13.8 secs Computing kpt #: 34 total cpu time spent up to now is 14.1 secs Computing kpt #: 35 total cpu time spent up to now is 14.4 secs Computing kpt #: 36 total cpu time spent up to now is 14.7 secs Computing kpt #: 37 total cpu time spent up to now is 15.0 secs Computing kpt #: 38 total cpu time spent up to now is 15.3 secs Computing kpt #: 39 total cpu time spent up to now is 15.5 secs Computing kpt #: 40 total cpu time spent up to now is 15.8 secs Computing kpt #: 41 total cpu time spent up to now is 16.1 secs Computing kpt #: 42 total cpu time spent up to now is 16.5 secs Computing kpt #: 43 total cpu time spent up to now is 16.8 secs Computing kpt #: 44 total cpu time spent up to now is 17.1 secs Computing kpt #: 45 total cpu time spent up to now is 17.4 secs Computing kpt #: 46 total cpu time spent up to now is 17.8 secs Computing kpt #: 47 total cpu time spent up to now is 18.1 secs Computing kpt #: 48 total cpu time spent up to now is 18.5 secs Computing kpt #: 49 total cpu time spent up to now is 18.9 secs Computing kpt #: 50 total cpu time spent up to now is 19.2 secs Computing kpt #: 51 total cpu time spent up to now is 19.6 secs Computing kpt #: 52 total cpu time spent up to now is 20.0 secs Computing kpt #: 53 total cpu time spent up to now is 20.3 secs Computing kpt #: 54 total cpu time spent up to now is 20.6 secs Computing kpt #: 55 total cpu time spent up to now is 20.9 secs Computing kpt #: 56 total cpu time spent up to now is 21.2 secs Computing kpt #: 57 total cpu time spent up to now is 21.5 secs Computing kpt #: 58 total cpu time spent up to now is 21.8 secs Computing kpt #: 59 total cpu time spent up to now is 22.1 secs Computing kpt #: 60 total cpu time spent up to now is 22.4 secs Computing kpt #: 61 total cpu time spent up to now is 22.7 secs Computing kpt #: 62 total cpu time spent up to now is 23.0 secs Computing kpt #: 63 total cpu time spent up to now is 23.3 secs Computing kpt #: 64 total cpu time spent up to now is 23.6 secs Computing kpt #: 65 total cpu time spent up to now is 23.9 secs Computing kpt #: 66 total cpu time spent up to now is 24.2 secs Computing kpt #: 67 total cpu time spent up to now is 24.5 secs Computing kpt #: 68 total cpu time spent up to now is 24.7 secs Computing kpt #: 69 total cpu time spent up to now is 25.0 secs Computing kpt #: 70 total cpu time spent up to now is 25.3 secs Computing kpt #: 71 total cpu time spent up to now is 25.6 secs Computing kpt #: 72 total cpu time spent up to now is 25.9 secs Computing kpt #: 73 total cpu time spent up to now is 26.2 secs Computing kpt #: 74 total cpu time spent up to now is 26.5 secs Computing kpt #: 75 total cpu time spent up to now is 26.8 secs Computing kpt #: 76 total cpu time spent up to now is 27.1 secs Computing kpt #: 77 total cpu time spent up to now is 27.4 secs Computing kpt #: 78 total cpu time spent up to now is 27.7 secs Computing kpt #: 79 total cpu time spent up to now is 28.0 secs Computing kpt #: 80 total cpu time spent up to now is 28.3 secs Computing kpt #: 81 total cpu time spent up to now is 28.6 secs Computing kpt #: 82 total cpu time spent up to now is 28.9 secs Computing kpt #: 83 total cpu time spent up to now is 29.2 secs Computing kpt #: 84 total cpu time spent up to now is 29.5 secs Computing kpt #: 85 total cpu time spent up to now is 29.8 secs Computing kpt #: 86 total cpu time spent up to now is 30.1 secs Computing kpt #: 87 total cpu time spent up to now is 30.4 secs Computing kpt #: 88 total cpu time spent up to now is 30.7 secs Computing kpt #: 89 total cpu time spent up to now is 31.0 secs Computing kpt #: 90 total cpu time spent up to now is 31.3 secs Computing kpt #: 91 total cpu time spent up to now is 31.6 secs Computing kpt #: 92 total cpu time spent up to now is 31.9 secs Computing kpt #: 93 total cpu time spent up to now is 32.2 secs Computing kpt #: 94 total cpu time spent up to now is 32.5 secs Computing kpt #: 95 total cpu time spent up to now is 32.8 secs Computing kpt #: 96 total cpu time spent up to now is 33.1 secs Computing kpt #: 97 total cpu time spent up to now is 33.4 secs Computing kpt #: 98 total cpu time spent up to now is 33.7 secs Computing kpt #: 99 total cpu time spent up to now is 34.0 secs Computing kpt #: 100 total cpu time spent up to now is 34.3 secs Computing kpt #: 101 total cpu time spent up to now is 34.6 secs Computing kpt #: 102 total cpu time spent up to now is 34.9 secs Computing kpt #: 103 total cpu time spent up to now is 35.2 secs Computing kpt #: 104 total cpu time spent up to now is 35.5 secs Computing kpt #: 105 total cpu time spent up to now is 35.8 secs Computing kpt #: 106 total cpu time spent up to now is 36.1 secs Computing kpt #: 107 total cpu time spent up to now is 36.4 secs Computing kpt #: 108 total cpu time spent up to now is 36.7 secs Computing kpt #: 109 total cpu time spent up to now is 36.9 secs Computing kpt #: 110 total cpu time spent up to now is 37.2 secs Computing kpt #: 111 total cpu time spent up to now is 37.5 secs Computing kpt #: 112 total cpu time spent up to now is 37.8 secs Computing kpt #: 113 total cpu time spent up to now is 38.1 secs Computing kpt #: 114 total cpu time spent up to now is 38.4 secs Computing kpt #: 115 total cpu time spent up to now is 38.6 secs Computing kpt #: 116 total cpu time spent up to now is 38.9 secs Computing kpt #: 117 total cpu time spent up to now is 39.2 secs Computing kpt #: 118 total cpu time spent up to now is 39.5 secs Computing kpt #: 119 total cpu time spent up to now is 39.8 secs Computing kpt #: 120 total cpu time spent up to now is 40.0 secs Computing kpt #: 121 total cpu time spent up to now is 40.3 secs Computing kpt #: 122 total cpu time spent up to now is 40.6 secs Computing kpt #: 123 total cpu time spent up to now is 40.9 secs Computing kpt #: 124 total cpu time spent up to now is 41.1 secs Computing kpt #: 125 total cpu time spent up to now is 41.4 secs Computing kpt #: 126 total cpu time spent up to now is 41.7 secs Computing kpt #: 127 total cpu time spent up to now is 42.0 secs Computing kpt #: 128 total cpu time spent up to now is 42.2 secs Computing kpt #: 129 total cpu time spent up to now is 42.5 secs Computing kpt #: 130 total cpu time spent up to now is 42.8 secs Computing kpt #: 131 total cpu time spent up to now is 43.0 secs Computing kpt #: 132 total cpu time spent up to now is 43.3 secs Computing kpt #: 133 total cpu time spent up to now is 43.6 secs Computing kpt #: 134 total cpu time spent up to now is 43.8 secs Computing kpt #: 135 total cpu time spent up to now is 44.1 secs Computing kpt #: 136 total cpu time spent up to now is 44.4 secs Computing kpt #: 137 total cpu time spent up to now is 44.6 secs Computing kpt #: 138 total cpu time spent up to now is 44.9 secs Computing kpt #: 139 total cpu time spent up to now is 45.2 secs Computing kpt #: 140 total cpu time spent up to now is 45.4 secs Computing kpt #: 141 total cpu time spent up to now is 45.7 secs Computing kpt #: 142 total cpu time spent up to now is 46.0 secs Computing kpt #: 143 total cpu time spent up to now is 46.2 secs Computing kpt #: 144 total cpu time spent up to now is 46.5 secs Computing kpt #: 145 total cpu time spent up to now is 46.8 secs Computing kpt #: 146 total cpu time spent up to now is 47.0 secs Computing kpt #: 147 total cpu time spent up to now is 47.3 secs Computing kpt #: 148 total cpu time spent up to now is 47.6 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 48.1 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 48.6 secs Computing kpt #: 153 total cpu time spent up to now is 48.9 secs Computing kpt #: 154 total cpu time spent up to now is 49.2 secs Computing kpt #: 155 total cpu time spent up to now is 49.4 secs Computing kpt #: 156 total cpu time spent up to now is 49.7 secs Computing kpt #: 157 total cpu time spent up to now is 50.0 secs Computing kpt #: 158 total cpu time spent up to now is 50.2 secs Computing kpt #: 159 total cpu time spent up to now is 50.5 secs Computing kpt #: 160 total cpu time spent up to now is 50.7 secs Computing kpt #: 161 total cpu time spent up to now is 51.0 secs Computing kpt #: 162 total cpu time spent up to now is 51.3 secs Computing kpt #: 163 total cpu time spent up to now is 51.6 secs Computing kpt #: 164 total cpu time spent up to now is 51.8 secs Computing kpt #: 165 total cpu time spent up to now is 52.1 secs Computing kpt #: 166 total cpu time spent up to now is 52.4 secs Computing kpt #: 167 total cpu time spent up to now is 52.6 secs Computing kpt #: 168 total cpu time spent up to now is 52.9 secs Computing kpt #: 169 total cpu time spent up to now is 53.2 secs Computing kpt #: 170 total cpu time spent up to now is 53.5 secs Computing kpt #: 171 total cpu time spent up to now is 53.7 secs Computing kpt #: 172 total cpu time spent up to now is 54.0 secs Computing kpt #: 173 total cpu time spent up to now is 54.3 secs Computing kpt #: 174 total cpu time spent up to now is 54.5 secs Computing kpt #: 175 total cpu time spent up to now is 54.8 secs Computing kpt #: 176 total cpu time spent up to now is 55.1 secs Computing kpt #: 177 total cpu time spent up to now is 55.3 secs Computing kpt #: 178 total cpu time spent up to now is 55.6 secs Computing kpt #: 179 total cpu time spent up to now is 55.9 secs Computing kpt #: 180 total cpu time spent up to now is 56.2 secs Computing kpt #: 181 total cpu time spent up to now is 56.5 secs Computing kpt #: 182 total cpu time spent up to now is 56.7 secs Computing kpt #: 183 total cpu time spent up to now is 57.0 secs Computing kpt #: 184 total cpu time spent up to now is 57.3 secs Computing kpt #: 185 total cpu time spent up to now is 57.6 secs Computing kpt #: 186 total cpu time spent up to now is 57.9 secs Computing kpt #: 187 total cpu time spent up to now is 58.2 secs Computing kpt #: 188 total cpu time spent up to now is 58.4 secs Computing kpt #: 189 total cpu time spent up to now is 58.7 secs Computing kpt #: 190 total cpu time spent up to now is 59.0 secs Computing kpt #: 191 total cpu time spent up to now is 59.3 secs Computing kpt #: 192 total cpu time spent up to now is 59.6 secs Computing kpt #: 193 total cpu time spent up to now is 59.9 secs Computing kpt #: 194 total cpu time spent up to now is 60.2 secs Computing kpt #: 195 total cpu time spent up to now is 60.4 secs Computing kpt #: 196 total cpu time spent up to now is 60.7 secs Computing kpt #: 197 total cpu time spent up to now is 61.0 secs Computing kpt #: 198 total cpu time spent up to now is 61.3 secs Computing kpt #: 199 total cpu time spent up to now is 61.6 secs Computing kpt #: 200 total cpu time spent up to now is 61.9 secs Computing kpt #: 201 total cpu time spent up to now is 62.1 secs Computing kpt #: 202 total cpu time spent up to now is 62.4 secs Computing kpt #: 203 total cpu time spent up to now is 62.7 secs Computing kpt #: 204 total cpu time spent up to now is 63.0 secs Computing kpt #: 205 total cpu time spent up to now is 63.3 secs Computing kpt #: 206 total cpu time spent up to now is 63.6 secs Computing kpt #: 207 total cpu time spent up to now is 63.9 secs Computing kpt #: 208 total cpu time spent up to now is 64.1 secs Computing kpt #: 209 total cpu time spent up to now is 64.4 secs Computing kpt #: 210 total cpu time spent up to now is 64.7 secs Computing kpt #: 211 total cpu time spent up to now is 65.0 secs Computing kpt #: 212 total cpu time spent up to now is 65.3 secs Computing kpt #: 213 total cpu time spent up to now is 65.5 secs Computing kpt #: 214 total cpu time spent up to now is 65.8 secs Computing kpt #: 215 total cpu time spent up to now is 66.1 secs Computing kpt #: 216 total cpu time spent up to now is 66.4 secs Computing kpt #: 217 total cpu time spent up to now is 66.7 secs Computing kpt #: 218 total cpu time spent up to now is 67.0 secs Computing kpt #: 219 total cpu time spent up to now is 67.3 secs Computing kpt #: 220 total cpu time spent up to now is 67.6 secs Computing kpt #: 221 total cpu time spent up to now is 67.9 secs Computing kpt #: 222 total cpu time spent up to now is 68.2 secs Computing kpt #: 223 total cpu time spent up to now is 68.5 secs Computing kpt #: 224 total cpu time spent up to now is 68.8 secs Computing kpt #: 225 total cpu time spent up to now is 69.1 secs Computing kpt #: 226 total cpu time spent up to now is 69.4 secs Computing kpt #: 227 total cpu time spent up to now is 69.7 secs Computing kpt #: 228 total cpu time spent up to now is 70.1 secs Computing kpt #: 229 total cpu time spent up to now is 70.4 secs Computing kpt #: 230 total cpu time spent up to now is 70.8 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 71.9 secs Computing kpt #: 234 total cpu time spent up to now is 72.3 secs Computing kpt #: 235 total cpu time spent up to now is 72.6 secs Computing kpt #: 236 total cpu time spent up to now is 73.0 secs Computing kpt #: 237 total cpu time spent up to now is 73.3 secs Computing kpt #: 238 total cpu time spent up to now is 73.7 secs Computing kpt #: 239 total cpu time spent up to now is 74.0 secs Computing kpt #: 240 total cpu time spent up to now is 74.3 secs Computing kpt #: 241 total cpu time spent up to now is 74.7 secs Computing kpt #: 242 total cpu time spent up to now is 74.9 secs Computing kpt #: 243 total cpu time spent up to now is 75.3 secs Computing kpt #: 244 total cpu time spent up to now is 75.6 secs Computing kpt #: 245 total cpu time spent up to now is 75.9 secs Computing kpt #: 246 total cpu time spent up to now is 76.2 secs Computing kpt #: 247 total cpu time spent up to now is 76.5 secs Computing kpt #: 248 total cpu time spent up to now is 76.8 secs Computing kpt #: 249 total cpu time spent up to now is 77.2 secs Computing kpt #: 250 total cpu time spent up to now is 77.5 secs Computing kpt #: 251 total cpu time spent up to now is 77.9 secs Computing kpt #: 252 total cpu time spent up to now is 78.3 secs Computing kpt #: 253 total cpu time spent up to now is 78.6 secs Computing kpt #: 254 total cpu time spent up to now is 79.0 secs Computing kpt #: 255 total cpu time spent up to now is 79.3 secs Computing kpt #: 256 total cpu time spent up to now is 79.6 secs Computing kpt #: 257 total cpu time spent up to now is 80.0 secs Computing kpt #: 258 total cpu time spent up to now is 80.3 secs Computing kpt #: 259 total cpu time spent up to now is 80.6 secs Computing kpt #: 260 total cpu time spent up to now is 80.9 secs Computing kpt #: 261 total cpu time spent up to now is 81.2 secs Computing kpt #: 262 total cpu time spent up to now is 81.6 secs Computing kpt #: 263 total cpu time spent up to now is 81.9 secs Computing kpt #: 264 total cpu time spent up to now is 82.2 secs Computing kpt #: 265 total cpu time spent up to now is 82.5 secs Computing kpt #: 266 total cpu time spent up to now is 82.8 secs Computing kpt #: 267 total cpu time spent up to now is 83.2 secs Computing kpt #: 268 total cpu time spent up to now is 83.6 secs Computing kpt #: 269 total cpu time spent up to now is 83.9 secs Computing kpt #: 270 total cpu time spent up to now is 84.2 secs Computing kpt #: 271 total cpu time spent up to now is 84.5 secs Computing kpt #: 272 total cpu time spent up to now is 84.8 secs Computing kpt #: 273 total cpu time spent up to now is 85.1 secs Computing kpt #: 274 total cpu time spent up to now is 85.4 secs Computing kpt #: 275 total cpu time spent up to now is 85.7 secs Computing kpt #: 276 total cpu time spent up to now is 86.0 secs Computing kpt #: 277 total cpu time spent up to now is 86.3 secs Computing kpt #: 278 total cpu time spent up to now is 86.6 secs Computing kpt #: 279 total cpu time spent up to now is 86.8 secs Computing kpt #: 280 total cpu time spent up to now is 87.1 secs Computing kpt #: 281 total cpu time spent up to now is 87.4 secs Computing kpt #: 282 total cpu time spent up to now is 87.7 secs Computing kpt #: 283 total cpu time spent up to now is 87.9 secs Computing kpt #: 284 total cpu time spent up to now is 88.2 secs Computing kpt #: 285 total cpu time spent up to now is 88.5 secs Computing kpt #: 286 total cpu time spent up to now is 88.8 secs Computing kpt #: 287 total cpu time spent up to now is 89.0 secs Computing kpt #: 288 total cpu time spent up to now is 89.3 secs Computing kpt #: 289 total cpu time spent up to now is 89.6 secs Computing kpt #: 290 total cpu time spent up to now is 89.8 secs Computing kpt #: 291 total cpu time spent up to now is 90.1 secs Computing kpt #: 292 total cpu time spent up to now is 90.4 secs Computing kpt #: 293 total cpu time spent up to now is 90.6 secs Computing kpt #: 294 total cpu time spent up to now is 90.9 secs Computing kpt #: 295 total cpu time spent up to now is 91.2 secs Computing kpt #: 296 total cpu time spent up to now is 91.4 secs Computing kpt #: 297 total cpu time spent up to now is 91.7 secs Computing kpt #: 298 total cpu time spent up to now is 92.1 secs Computing kpt #: 299 total cpu time spent up to now is 92.5 secs Computing kpt #: 300 total cpu time spent up to now is 92.8 secs Computing kpt #: 301 total cpu time spent up to now is 93.2 secs Computing kpt #: 302 total cpu time spent up to now is 93.6 secs Computing kpt #: 303 total cpu time spent up to now is 94.0 secs Computing kpt #: 304 total cpu time spent up to now is 94.3 secs Computing kpt #: 305 total cpu time spent up to now is 94.7 secs Computing kpt #: 306 total cpu time spent up to now is 95.1 secs Computing kpt #: 307 total cpu time spent up to now is 95.5 secs Computing kpt #: 308 total cpu time spent up to now is 95.8 secs Computing kpt #: 309 total cpu time spent up to now is 96.2 secs Computing kpt #: 310 total cpu time spent up to now is 96.6 secs Computing kpt #: 311 total cpu time spent up to now is 96.9 secs Computing kpt #: 312 total cpu time spent up to now is 97.3 secs Computing kpt #: 313 total cpu time spent up to now is 97.7 secs Computing kpt #: 314 total cpu time spent up to now is 98.0 secs Computing kpt #: 315 total cpu time spent up to now is 98.4 secs Computing kpt #: 316 total cpu time spent up to now is 98.7 secs ethr = 3.85E-08, avg # of iterations = 15.0 total cpu time spent up to now is 98.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -11.1414 -11.1414 -10.5138 -10.5138 -2.9105 -2.9105 -2.8907 -2.8907 -2.6315 -2.6315 -2.4939 -2.4939 -2.4883 -2.4883 -0.9516 -0.9516 2.0757 2.0757 2.2581 2.2581 2.5743 2.5743 2.5969 2.5969 2.7326 2.7326 5.1772 5.1772 8.0628 8.0628 10.2196 10.2196 10.3314 10.3314 k = 0.0104-0.0153-0.0094 ( 3347 PWs) bands (ev): -11.1409 -11.1409 -10.5137 -10.5137 -2.9104 -2.9104 -2.8906 -2.8906 -2.6313 -2.6313 -2.4939 -2.4939 -2.4882 -2.4882 -0.9511 -0.9511 2.0733 2.0733 2.2550 2.2550 2.5717 2.5717 2.5940 2.5940 2.7326 2.7326 5.1829 5.1829 8.0674 8.0674 10.2166 10.2166 10.3284 10.3284 k = 0.0208-0.0305-0.0187 ( 3350 PWs) bands (ev): -11.1394 -11.1394 -10.5132 -10.5132 -2.9102 -2.9102 -2.8903 -2.8903 -2.6309 -2.6309 -2.4940 -2.4940 -2.4882 -2.4882 -0.9495 -0.9495 2.0661 2.0661 2.2456 2.2456 2.5639 2.5639 2.5856 2.5856 2.7325 2.7325 5.1999 5.1999 8.0810 8.0810 10.2057 10.2057 10.3220 10.3220 k = 0.0312-0.0458-0.0281 ( 3354 PWs) bands (ev): -11.1369 -11.1369 -10.5124 -10.5124 -2.9099 -2.9099 -2.8899 -2.8899 -2.6301 -2.6301 -2.4941 -2.4941 -2.4880 -2.4880 -0.9470 -0.9470 2.0538 2.0538 2.2298 2.2298 2.5515 2.5515 2.5724 2.5724 2.7321 2.7321 5.2277 5.2277 8.1036 8.1036 10.1822 10.1822 10.3181 10.3181 k = 0.0417-0.0610-0.0375 ( 3356 PWs) bands (ev): -11.1335 -11.1335 -10.5114 -10.5114 -2.9095 -2.9095 -2.8892 -2.8892 -2.6291 -2.6291 -2.4943 -2.4943 -2.4878 -2.4878 -0.9434 -0.9434 2.0358 2.0358 2.2077 2.2077 2.5351 2.5351 2.5555 2.5555 2.7311 2.7311 5.2654 5.2654 8.1348 8.1348 10.1440 10.1440 10.3210 10.3210 k = 0.0521-0.0763-0.0468 ( 3359 PWs) bands (ev): -11.1291 -11.1291 -10.5100 -10.5100 -2.9089 -2.9089 -2.8884 -2.8884 -2.6278 -2.6278 -2.4946 -2.4946 -2.4875 -2.4875 -0.9388 -0.9388 2.0115 2.0115 2.1800 2.1800 2.5145 2.5145 2.5370 2.5370 2.7292 2.7292 5.3119 5.3119 8.1741 8.1741 10.0935 10.0935 10.3306 10.3306 k = 0.0625-0.0915-0.0562 ( 3367 PWs) bands (ev): -11.1237 -11.1237 -10.5084 -10.5084 -2.9083 -2.9083 -2.8874 -2.8874 -2.6262 -2.6262 -2.4949 -2.4949 -2.4871 -2.4871 -0.9333 -0.9333 1.9799 1.9799 2.1474 2.1474 2.4889 2.4889 2.5190 2.5190 2.7265 2.7265 5.3660 5.3660 8.2210 8.2210 10.0342 10.0342 10.3456 10.3456 k = 0.0729-0.1068-0.0656 ( 3371 PWs) bands (ev): -11.1173 -11.1173 -10.5065 -10.5065 -2.9076 -2.9076 -2.8862 -2.8862 -2.6243 -2.6243 -2.4954 -2.4954 -2.4866 -2.4866 -0.9268 -0.9268 1.9402 1.9402 2.1113 2.1113 2.4586 2.4586 2.5024 2.5024 2.7229 2.7229 5.4265 5.4265 8.2748 8.2748 9.9698 9.9698 10.3650 10.3650 k = 0.0833-0.1220-0.0749 ( 3366 PWs) bands (ev): -11.1101 -11.1101 -10.5043 -10.5043 -2.9067 -2.9067 -2.8847 -2.8847 -2.6221 -2.6221 -2.4958 -2.4958 -2.4859 -2.4859 -0.9194 -0.9194 1.8922 1.8922 2.0726 2.0726 2.4248 2.4248 2.4872 2.4872 2.7183 2.7183 5.4919 5.4919 8.3346 8.3346 9.9029 9.9029 10.3880 10.3880 k = 0.0938-0.1373-0.0843 ( 3370 PWs) bands (ev): -11.1019 -11.1019 -10.5019 -10.5019 -2.9059 -2.9059 -2.8832 -2.8832 -2.6198 -2.6198 -2.4963 -2.4963 -2.4853 -2.4853 -0.9110 -0.9110 1.8361 1.8361 2.0319 2.0319 2.3885 2.3885 2.4730 2.4730 2.7129 2.7129 5.5611 5.5611 8.3996 8.3996 9.8361 9.8361 10.4140 10.4140 k = 0.1042-0.1525-0.0937 ( 3368 PWs) bands (ev): -11.0928 -11.0928 -10.4992 -10.4992 -2.9049 -2.9049 -2.8813 -2.8813 -2.6172 -2.6172 -2.4968 -2.4968 -2.4844 -2.4844 -0.9018 -0.9018 1.7730 1.7730 1.9890 1.9890 2.3506 2.3506 2.4595 2.4595 2.7065 2.7065 5.6327 5.6327 8.4684 8.4684 9.7716 9.7716 10.4427 10.4427 k = 0.1146-0.1678-0.1030 ( 3368 PWs) bands (ev): -11.0829 -11.0829 -10.4964 -10.4964 -2.9040 -2.9040 -2.8794 -2.8794 -2.6144 -2.6144 -2.4973 -2.4973 -2.4835 -2.4835 -0.8919 -0.8919 1.7044 1.7044 1.9435 1.9435 2.3118 2.3118 2.4466 2.4466 2.6993 2.6993 5.7056 5.7056 8.5395 8.5395 9.7120 9.7120 10.4738 10.4738 k = 0.1250-0.1830-0.1124 ( 3365 PWs) bands (ev): -11.0721 -11.0721 -10.4933 -10.4933 -2.9030 -2.9030 -2.8772 -2.8772 -2.6114 -2.6114 -2.4979 -2.4979 -2.4825 -2.4825 -0.8812 -0.8812 1.6315 1.6315 1.8952 1.8952 2.2728 2.2728 2.4340 2.4340 2.6912 2.6912 5.7787 5.7787 8.6110 8.6110 9.6595 9.6595 10.5069 10.5069 k = 0.1354-0.1983-0.1218 ( 3365 PWs) bands (ev): -11.0605 -11.0605 -10.4900 -10.4900 -2.9020 -2.9020 -2.8749 -2.8749 -2.6084 -2.6084 -2.4985 -2.4985 -2.4815 -2.4815 -0.8699 -0.8699 1.5555 1.5555 1.8437 1.8437 2.2342 2.2342 2.4214 2.4214 2.6822 2.6822 5.8507 5.8507 8.6806 8.6806 9.6170 9.6170 10.5416 10.5416 k = 0.1458-0.2135-0.1311 ( 3362 PWs) bands (ev): -11.0482 -11.0482 -10.4866 -10.4866 -2.9010 -2.9010 -2.8725 -2.8725 -2.6052 -2.6052 -2.4989 -2.4989 -2.4804 -2.4804 -0.8580 -0.8580 1.4776 1.4776 1.7891 1.7891 2.1963 2.1963 2.4089 2.4089 2.6723 2.6723 5.9206 5.9206 8.7452 8.7452 9.5877 9.5877 10.5777 10.5777 k = 0.1562-0.2288-0.1405 ( 3361 PWs) bands (ev): -11.0351 -11.0351 -10.4831 -10.4831 -2.9000 -2.9000 -2.8699 -2.8699 -2.6020 -2.6020 -2.4993 -2.4993 -2.4791 -2.4791 -0.8456 -0.8456 1.3986 1.3986 1.7317 1.7317 2.1592 2.1592 2.3962 2.3962 2.6615 2.6615 5.9875 5.9875 8.8014 8.8014 9.5753 9.5753 10.6147 10.6147 k = 0.1667-0.2440-0.1499 ( 3358 PWs) bands (ev): -11.0213 -11.0213 -10.4794 -10.4794 -2.8991 -2.8991 -2.8672 -2.8672 -2.5988 -2.5988 -2.4996 -2.4996 -2.4779 -2.4779 -0.8330 -0.8330 1.3192 1.3192 1.6718 1.6718 2.1230 2.1230 2.3833 2.3833 2.6498 2.6498 6.0504 6.0504 8.8464 8.8464 9.5825 9.5825 10.6524 10.6524 k = 0.1771-0.2593-0.1592 ( 3362 PWs) bands (ev): -11.0068 -11.0068 -10.4757 -10.4757 -2.8981 -2.8981 -2.8645 -2.8645 -2.5957 -2.5957 -2.4998 -2.4998 -2.4765 -2.4765 -0.8202 -0.8202 1.2401 1.2401 1.6100 1.6100 2.0877 2.0877 2.3701 2.3701 2.6372 2.6372 6.1085 6.1085 8.8786 8.8786 9.6106 9.6106 10.6904 10.6904 k = 0.1875-0.2745-0.1686 ( 3362 PWs) bands (ev): -10.9917 -10.9917 -10.4719 -10.4719 -2.8972 -2.8972 -2.8616 -2.8616 -2.5926 -2.5926 -2.4999 -2.4999 -2.4752 -2.4752 -0.8074 -0.8074 1.1619 1.1619 1.5468 1.5468 2.0533 2.0533 2.3567 2.3567 2.6238 2.6238 6.1610 6.1610 8.8994 8.8994 9.6582 9.6582 10.7284 10.7284 k = 0.1979-0.2898-0.1780 ( 3360 PWs) bands (ev): -10.9760 -10.9760 -10.4681 -10.4681 -2.8963 -2.8963 -2.8587 -2.8587 -2.5897 -2.5897 -2.4997 -2.4997 -2.4737 -2.4737 -0.7947 -0.7947 1.0851 1.0851 1.4828 1.4828 2.0196 2.0196 2.3428 2.3428 2.6095 2.6095 6.2073 6.2073 8.9117 8.9117 9.7215 9.7215 10.7661 10.7661 k = 0.2083-0.3050-0.1873 ( 3362 PWs) bands (ev): -10.9597 -10.9597 -10.4642 -10.4642 -2.8955 -2.8955 -2.8557 -2.8557 -2.5870 -2.5870 -2.4994 -2.4994 -2.4723 -2.4723 -0.7825 -0.7825 1.0100 1.0100 1.4187 1.4187 1.9867 1.9867 2.3286 2.3286 2.5944 2.5944 6.2469 6.2469 8.9192 8.9192 9.7962 9.7962 10.8033 10.8033 k = 0.2188-0.3203-0.1967 ( 3357 PWs) bands (ev): -10.9430 -10.9430 -10.4605 -10.4605 -2.8946 -2.8946 -2.8528 -2.8528 -2.5845 -2.5845 -2.4987 -2.4987 -2.4707 -2.4707 -0.7709 -0.7709 0.9371 0.9371 1.3550 1.3550 1.9546 1.9546 2.3138 2.3138 2.5785 2.5785 6.2796 6.2796 8.9251 8.9251 9.8781 9.8781 10.8396 10.8396 k = 0.2292-0.3355-0.2061 ( 3349 PWs) bands (ev): -10.9258 -10.9258 -10.4568 -10.4568 -2.8938 -2.8938 -2.8497 -2.8497 -2.5823 -2.5823 -2.4978 -2.4978 -2.4691 -2.4691 -0.7603 -0.7603 0.8667 0.8667 1.2923 1.2923 1.9231 1.9231 2.2986 2.2986 2.5619 2.5619 6.3053 6.3053 8.9315 8.9315 9.9638 9.9638 10.8747 10.8747 k = 0.2396-0.3508-0.2154 ( 3343 PWs) bands (ev): -10.9082 -10.9082 -10.4531 -10.4531 -2.8931 -2.8931 -2.8467 -2.8467 -2.5805 -2.5805 -2.4965 -2.4965 -2.4675 -2.4675 -0.7508 -0.7508 0.7990 0.7990 1.2312 1.2312 1.8924 1.8924 2.2829 2.2829 2.5446 2.5446 6.3241 6.3241 8.9396 8.9396 10.0505 10.0505 10.9085 10.9085 k = 0.2500-0.3660-0.2248 ( 3345 PWs) bands (ev): -10.8903 -10.8903 -10.4497 -10.4497 -2.8924 -2.8924 -2.8438 -2.8438 -2.5790 -2.5790 -2.4950 -2.4950 -2.4659 -2.4659 -0.7428 -0.7428 0.7342 0.7342 1.1725 1.1725 1.8624 1.8624 2.2665 2.2665 2.5268 2.5268 6.3362 6.3362 8.9500 8.9500 10.1360 10.1360 10.9408 10.9408 k = 0.2604-0.3813-0.2342 ( 3346 PWs) bands (ev): -10.8721 -10.8721 -10.4464 -10.4464 -2.8917 -2.8917 -2.8409 -2.8409 -2.5779 -2.5779 -2.4932 -2.4932 -2.4643 -2.4643 -0.7366 -0.7366 0.6725 0.6725 1.1167 1.1167 1.8331 1.8331 2.2494 2.2494 2.5084 2.5084 6.3422 6.3422 8.9626 8.9626 10.2181 10.2181 10.9713 10.9713 k = 0.2708-0.3966-0.2435 ( 3342 PWs) bands (ev): -10.8536 -10.8536 -10.4433 -10.4433 -2.8911 -2.8911 -2.8380 -2.8380 -2.5772 -2.5772 -2.4911 -2.4911 -2.4626 -2.4626 -0.7323 -0.7323 0.6137 0.6137 1.0645 1.0645 1.8046 1.8046 2.2316 2.2316 2.4897 2.4897 6.3426 6.3426 8.9771 8.9771 10.2953 10.2953 11.0000 11.0000 k = 0.2812-0.4118-0.2529 ( 3341 PWs) bands (ev): -10.8350 -10.8350 -10.4405 -10.4405 -2.8906 -2.8906 -2.8353 -2.8353 -2.5768 -2.5768 -2.4887 -2.4887 -2.4609 -2.4609 -0.7303 -0.7303 0.5578 0.5578 1.0166 1.0166 1.7769 1.7769 2.2129 2.2129 2.4708 2.4708 6.3380 6.3380 8.9930 8.9930 10.3661 10.3661 11.0268 11.0268 k = 0.2917-0.4271-0.2623 ( 3339 PWs) bands (ev): -10.8162 -10.8162 -10.4379 -10.4379 -2.8901 -2.8901 -2.8326 -2.8326 -2.5767 -2.5767 -2.4863 -2.4863 -2.4592 -2.4592 -0.7306 -0.7306 0.5046 0.5046 0.9736 0.9736 1.7501 1.7501 2.1932 2.1932 2.4518 2.4518 6.3291 6.3291 9.0096 9.0096 10.4292 10.4292 11.0517 11.0517 k = 0.3021-0.4423-0.2716 ( 3335 PWs) bands (ev): -10.7974 -10.7974 -10.4357 -10.4357 -2.8897 -2.8897 -2.8300 -2.8300 -2.5769 -2.5769 -2.4836 -2.4836 -2.4573 -2.4573 -0.7334 -0.7334 0.4539 0.4539 0.9363 0.9363 1.7242 1.7242 2.1725 2.1725 2.4329 2.4329 6.3167 6.3167 9.0262 9.0262 10.4839 10.4839 11.0745 11.0745 k = 0.3125-0.4576-0.2810 ( 3339 PWs) bands (ev): -10.7786 -10.7786 -10.4338 -10.4338 -2.8894 -2.8894 -2.8276 -2.8276 -2.5774 -2.5774 -2.4811 -2.4811 -2.4554 -2.4554 -0.7386 -0.7386 0.4053 0.4053 0.9050 0.9050 1.6994 1.6994 2.1505 2.1505 2.4143 2.4143 6.3013 6.3013 9.0420 9.0420 10.5298 10.5298 11.0954 11.0954 k = 0.3229-0.4728-0.2904 ( 3337 PWs) bands (ev): -10.7598 -10.7598 -10.4323 -10.4323 -2.8891 -2.8891 -2.8252 -2.8252 -2.5781 -2.5781 -2.4785 -2.4785 -2.4533 -2.4533 -0.7461 -0.7461 0.3587 0.3587 0.8801 0.8801 1.6756 1.6756 2.1272 2.1272 2.3962 2.3962 6.2838 6.2838 9.0566 9.0566 10.5669 10.5669 11.1145 11.1145 k = 0.3333-0.4881-0.2997 ( 3337 PWs) bands (ev): -10.7411 -10.7411 -10.4313 -10.4313 -2.8889 -2.8889 -2.8231 -2.8231 -2.5789 -2.5789 -2.4761 -2.4761 -2.4511 -2.4511 -0.7558 -0.7558 0.3137 0.3137 0.8619 0.8619 1.6530 1.6530 2.1026 2.1026 2.3788 2.3788 6.2646 6.2646 9.0695 9.0695 10.5958 10.5958 11.1317 11.1317 k = 0.3438-0.5033-0.3091 ( 3340 PWs) bands (ev): -10.7226 -10.7226 -10.4307 -10.4307 -2.8888 -2.8888 -2.8211 -2.8211 -2.5799 -2.5799 -2.4739 -2.4739 -2.4487 -2.4487 -0.7672 -0.7672 0.2703 0.2703 0.8501 0.8501 1.6316 1.6316 2.0765 2.0765 2.3622 2.3622 6.2444 6.2444 9.0804 9.0804 10.6171 10.6171 11.1473 11.1473 k = 0.3542-0.5186-0.3185 ( 3344 PWs) bands (ev): -10.7044 -10.7044 -10.4306 -10.4306 -2.8887 -2.8887 -2.8193 -2.8193 -2.5810 -2.5810 -2.4719 -2.4719 -2.4462 -2.4462 -0.7802 -0.7802 0.2285 0.2285 0.8446 0.8446 1.6115 1.6115 2.0490 2.0490 2.3465 2.3465 6.2236 6.2236 9.0890 9.0890 10.6321 10.6321 11.1613 11.1613 k = 0.3646-0.5338-0.3278 ( 3339 PWs) bands (ev): -10.6864 -10.6864 -10.4311 -10.4311 -2.8887 -2.8887 -2.8176 -2.8176 -2.5820 -2.5820 -2.4701 -2.4701 -2.4436 -2.4436 -0.7942 -0.7942 0.1884 0.1884 0.8448 0.8448 1.5928 1.5928 2.0203 2.0203 2.3319 2.3319 6.2027 6.2027 9.0953 9.0953 10.6419 10.6419 11.1738 11.1738 k = 0.3750-0.5491-0.3372 ( 3339 PWs) bands (ev): -10.6687 -10.6687 -10.4321 -10.4321 -2.8887 -2.8887 -2.8162 -2.8162 -2.5831 -2.5831 -2.4686 -2.4686 -2.4408 -2.4408 -0.8089 -0.8089 0.1501 0.1501 0.8502 0.8502 1.5755 1.5755 1.9903 1.9903 2.3184 2.3184 6.1820 6.1820 9.0995 9.0995 10.6476 10.6476 11.1849 11.1849 k = 0.3854-0.5643-0.3466 ( 3339 PWs) bands (ev): -10.6514 -10.6514 -10.4338 -10.4338 -2.8887 -2.8887 -2.8149 -2.8149 -2.5841 -2.5841 -2.4673 -2.4673 -2.4381 -2.4381 -0.8238 -0.8238 0.1138 0.1138 0.8600 0.8600 1.5598 1.5598 1.9593 1.9593 2.3060 2.3060 6.1620 6.1620 9.1016 9.1016 10.6505 10.6505 11.1946 11.1946 k = 0.3958-0.5796-0.3559 ( 3340 PWs) bands (ev): -10.6346 -10.6346 -10.4360 -10.4360 -2.8889 -2.8889 -2.8138 -2.8138 -2.5852 -2.5852 -2.4662 -2.4662 -2.4353 -2.4353 -0.8387 -0.8387 0.0798 0.0798 0.8736 0.8736 1.5457 1.5457 1.9275 1.9275 2.2947 2.2947 6.1428 6.1428 9.1019 9.1019 10.6513 10.6513 11.2031 11.2031 k = 0.4062-0.5948-0.3653 ( 3336 PWs) bands (ev): -10.6182 -10.6182 -10.4390 -10.4390 -2.8890 -2.8890 -2.8128 -2.8128 -2.5861 -2.5861 -2.4653 -2.4653 -2.4326 -2.4326 -0.8531 -0.8531 0.0483 0.0483 0.8900 0.8900 1.5334 1.5334 1.8953 1.8953 2.2846 2.2846 6.1249 6.1249 9.1007 9.1007 10.6509 10.6509 11.2105 11.2105 k = 0.4167-0.6101-0.3747 ( 3334 PWs) bands (ev): -10.6024 -10.6024 -10.4426 -10.4426 -2.8891 -2.8891 -2.8120 -2.8120 -2.5870 -2.5870 -2.4645 -2.4645 -2.4300 -2.4300 -0.8667 -0.8667 0.0194 0.0194 0.9086 0.9086 1.5230 1.5230 1.8630 1.8630 2.2756 2.2756 6.1083 6.1083 9.0985 9.0985 10.6497 10.6497 11.2168 11.2168 k = 0.4271-0.6253-0.3840 ( 3332 PWs) bands (ev): -10.5871 -10.5871 -10.4469 -10.4469 -2.8893 -2.8893 -2.8113 -2.8113 -2.5878 -2.5878 -2.4639 -2.4639 -2.4276 -2.4276 -0.8793 -0.8793 -0.0066 -0.0066 0.9283 0.9283 1.5145 1.5145 1.8311 1.8311 2.2677 2.2677 6.0932 6.0932 9.0954 9.0954 10.6481 10.6481 11.2221 11.2221 k = 0.4375-0.6406-0.3934 ( 3335 PWs) bands (ev): -10.5725 -10.5725 -10.4519 -10.4519 -2.8895 -2.8895 -2.8108 -2.8108 -2.5886 -2.5886 -2.4634 -2.4634 -2.4254 -2.4254 -0.8906 -0.8906 -0.0295 -0.0295 0.9483 0.9483 1.5080 1.5080 1.8002 1.8002 2.2609 2.2609 6.0799 6.0799 9.0920 9.0920 10.6466 10.6466 11.2263 11.2263 k = 0.4479-0.6558-0.4028 ( 3341 PWs) bands (ev): -10.5585 -10.5585 -10.4577 -10.4577 -2.8897 -2.8897 -2.8105 -2.8105 -2.5892 -2.5892 -2.4630 -2.4630 -2.4236 -2.4236 -0.9005 -0.9005 -0.0491 -0.0491 0.9676 0.9676 1.5035 1.5035 1.7710 1.7710 2.2552 2.2552 6.0685 6.0685 9.0884 9.0884 10.6451 10.6451 11.2292 11.2292 k = 0.4583-0.6711-0.4121 ( 3341 PWs) bands (ev): -10.5452 -10.5452 -10.4642 -10.4642 -2.8899 -2.8899 -2.8102 -2.8102 -2.5897 -2.5897 -2.4627 -2.4627 -2.4220 -2.4220 -0.9088 -0.9088 -0.0654 -0.0654 0.9852 0.9852 1.5010 1.5010 1.7444 1.7444 2.2505 2.2505 6.0589 6.0589 9.0851 9.0851 10.6439 10.6439 11.2297 11.2297 k = 0.4688-0.6863-0.4215 ( 3345 PWs) bands (ev): -10.5327 -10.5327 -10.4715 -10.4715 -2.8900 -2.8900 -2.8100 -2.8100 -2.5901 -2.5901 -2.4625 -2.4625 -2.4208 -2.4208 -0.9153 -0.9153 -0.0782 -0.0782 1.0002 1.0002 1.5001 1.5001 1.7214 1.7214 2.2469 2.2469 6.0515 6.0515 9.0822 9.0822 10.6430 10.6430 11.2249 11.2249 k = 0.4792-0.7016-0.4309 ( 3347 PWs) bands (ev): -10.5210 -10.5210 -10.4794 -10.4794 -2.8901 -2.8901 -2.8099 -2.8099 -2.5904 -2.5904 -2.4624 -2.4624 -2.4199 -2.4199 -0.9201 -0.9201 -0.0874 -0.0874 1.0116 1.0116 1.5004 1.5004 1.7034 1.7034 2.2444 2.2444 6.0461 6.0461 9.0800 9.0800 10.6423 10.6423 11.2188 11.2188 k = 0.4896-0.7168-0.4402 ( 3346 PWs) bands (ev): -10.5104 -10.5104 -10.4876 -10.4876 -2.8902 -2.8902 -2.8098 -2.8098 -2.5905 -2.5905 -2.4623 -2.4623 -2.4193 -2.4193 -0.9230 -0.9230 -0.0929 -0.0929 1.0189 1.0189 1.5011 1.5011 1.6918 1.6918 2.2428 2.2428 6.0428 6.0428 9.0787 9.0787 10.6419 10.6419 11.2147 11.2147 k = 0.5000-0.7321-0.4496 ( 3350 PWs) bands (ev): -10.5040 -10.5040 -10.4933 -10.4933 -2.8902 -2.8902 -2.8098 -2.8098 -2.5906 -2.5906 -2.4623 -2.4623 -2.4191 -2.4191 -0.9239 -0.9239 -0.0947 -0.0947 1.0213 1.0213 1.5014 1.5014 1.6878 1.6878 2.2423 2.2423 6.0417 6.0417 9.0782 9.0782 10.6418 10.6418 11.2133 11.2133 k = 0.5000-0.7321-0.4496 ( 3350 PWs) bands (ev): -10.5040 -10.5040 -10.4933 -10.4933 -2.8902 -2.8902 -2.8098 -2.8098 -2.5906 -2.5906 -2.4623 -2.4623 -2.4191 -2.4191 -0.9239 -0.9239 -0.0947 -0.0947 1.0213 1.0213 1.5014 1.5014 1.6878 1.6878 2.2423 2.2423 6.0417 6.0417 9.0782 9.0782 10.6418 10.6418 11.2133 11.2133 k = 0.5000-0.7213-0.4672 ( 3344 PWs) bands (ev): -10.5038 -10.5038 -10.4932 -10.4932 -2.8901 -2.8901 -2.8097 -2.8097 -2.5904 -2.5904 -2.4623 -2.4623 -2.4192 -2.4192 -0.9237 -0.9237 -0.0937 -0.0937 1.0205 1.0205 1.4926 1.4926 1.6939 1.6939 2.2408 2.2408 6.0443 6.0443 9.0835 9.0835 10.6405 10.6405 11.2150 11.2150 k = 0.5000-0.7105-0.4847 ( 3342 PWs) bands (ev): -10.5035 -10.5035 -10.4927 -10.4927 -2.8898 -2.8898 -2.8097 -2.8097 -2.5900 -2.5900 -2.4623 -2.4623 -2.4194 -2.4194 -0.9229 -0.9229 -0.0907 -0.0907 1.0178 1.0178 1.4690 1.4690 1.7094 1.7094 2.2363 2.2363 6.0521 6.0521 9.0995 9.0995 10.6366 10.6366 11.2142 11.2142 k = 0.5000-0.6997-0.5023 ( 3344 PWs) bands (ev): -10.5028 -10.5028 -10.4921 -10.4921 -2.8892 -2.8892 -2.8098 -2.8098 -2.5892 -2.5892 -2.4624 -2.4624 -2.4199 -2.4199 -0.9216 -0.9216 -0.0857 -0.0857 1.0134 1.0134 1.4354 1.4354 1.7296 1.7296 2.2291 2.2291 6.0647 6.0647 9.1259 9.1259 10.6301 10.6301 11.1959 11.1959 k = 0.5000-0.6890-0.5198 ( 3342 PWs) bands (ev): -10.5020 -10.5020 -10.4911 -10.4911 -2.8885 -2.8885 -2.8098 -2.8098 -2.5882 -2.5882 -2.4626 -2.4626 -2.4206 -2.4206 -0.9199 -0.9199 -0.0788 -0.0788 1.0071 1.0071 1.3952 1.3952 1.7515 1.7515 2.2193 2.2193 6.0819 6.0819 9.1624 9.1624 10.6211 10.6211 11.1671 11.1671 k = 0.5000-0.6782-0.5374 ( 3340 PWs) bands (ev): -10.5009 -10.5009 -10.4899 -10.4899 -2.8875 -2.8875 -2.8098 -2.8098 -2.5868 -2.5868 -2.4628 -2.4628 -2.4214 -2.4214 -0.9177 -0.9177 -0.0698 -0.0698 0.9988 0.9988 1.3505 1.3505 1.7733 1.7733 2.2073 2.2073 6.1031 6.1031 9.2086 9.2086 10.6096 10.6096 11.1310 11.1310 k = 0.5000-0.6674-0.5550 ( 3338 PWs) bands (ev): -10.4995 -10.4995 -10.4885 -10.4885 -2.8864 -2.8864 -2.8098 -2.8098 -2.5852 -2.5852 -2.4630 -2.4630 -2.4223 -2.4223 -0.9151 -0.9151 -0.0590 -0.0590 0.9884 0.9884 1.3023 1.3023 1.7944 1.7944 2.1936 2.1936 6.1277 6.1277 9.2639 9.2639 10.5958 10.5958 11.0893 11.0893 k = 0.5000-0.6566-0.5725 ( 3338 PWs) bands (ev): -10.4980 -10.4980 -10.4868 -10.4868 -2.8851 -2.8851 -2.8099 -2.8099 -2.5834 -2.5834 -2.4633 -2.4633 -2.4235 -2.4235 -0.9122 -0.9122 -0.0463 -0.0463 0.9756 0.9756 1.2517 1.2517 1.8143 1.8143 2.1788 2.1788 6.1550 6.1550 9.3278 9.3278 10.5799 10.5799 11.0430 11.0430 k = 0.5000-0.6458-0.5901 ( 3336 PWs) bands (ev): -10.4962 -10.4962 -10.4850 -10.4850 -2.8836 -2.8836 -2.8100 -2.8100 -2.5812 -2.5812 -2.4636 -2.4636 -2.4248 -2.4248 -0.9089 -0.9089 -0.0318 -0.0318 0.9604 0.9604 1.1993 1.1993 1.8330 1.8330 2.1633 2.1633 6.1842 6.1842 9.3992 9.3992 10.5622 10.5622 10.9935 10.9935 k = 0.5000-0.6350-0.6077 ( 3336 PWs) bands (ev): -10.4943 -10.4943 -10.4829 -10.4829 -2.8820 -2.8820 -2.8101 -2.8101 -2.5789 -2.5789 -2.4640 -2.4640 -2.4262 -2.4262 -0.9054 -0.9054 -0.0156 -0.0156 0.9426 0.9426 1.1456 1.1456 1.8505 1.8505 2.1478 2.1478 6.2146 6.2146 9.4771 9.4771 10.5431 10.5431 10.9417 10.9417 k = 0.5000-0.6242-0.6252 ( 3340 PWs) bands (ev): -10.4922 -10.4922 -10.4807 -10.4807 -2.8803 -2.8803 -2.8103 -2.8103 -2.5763 -2.5763 -2.4643 -2.4643 -2.4278 -2.4278 -0.9017 -0.9017 0.0023 0.0023 0.9220 0.9220 1.0914 1.0914 1.8666 1.8666 2.1329 2.1329 6.2453 6.2453 9.5602 9.5602 10.5235 10.5235 10.8888 10.8888 k = 0.5000-0.6135-0.6428 ( 3338 PWs) bands (ev): -10.4899 -10.4899 -10.4784 -10.4784 -2.8783 -2.8783 -2.8104 -2.8104 -2.5735 -2.5735 -2.4647 -2.4647 -2.4294 -2.4294 -0.8980 -0.8980 0.0217 0.0217 0.8985 0.8985 1.0374 1.0374 1.8815 1.8815 2.1190 2.1190 6.2754 6.2754 9.6465 9.6465 10.5045 10.5045 10.8357 10.8357 k = 0.5000-0.6027-0.6603 ( 3334 PWs) bands (ev): -10.4875 -10.4875 -10.4760 -10.4760 -2.8763 -2.8763 -2.8107 -2.8107 -2.5706 -2.5706 -2.4651 -2.4651 -2.4311 -2.4311 -0.8943 -0.8943 0.0425 0.0425 0.8719 0.8719 0.9842 0.9842 1.8951 1.8951 2.1067 2.1067 6.3044 6.3044 9.7334 9.7334 10.4884 10.4884 10.7832 10.7832 k = 0.5000-0.5919-0.6779 ( 3336 PWs) bands (ev): -10.4850 -10.4850 -10.4735 -10.4735 -2.8741 -2.8741 -2.8110 -2.8110 -2.5675 -2.5675 -2.4656 -2.4656 -2.4330 -2.4330 -0.8907 -0.8907 0.0646 0.0646 0.8422 0.8422 0.9327 0.9327 1.9075 1.9075 2.0964 2.0964 6.3313 6.3313 9.8167 9.8167 10.4783 10.4783 10.7320 10.7320 k = 0.5000-0.5811-0.6955 ( 3332 PWs) bands (ev): -10.4824 -10.4824 -10.4709 -10.4709 -2.8719 -2.8719 -2.8113 -2.8113 -2.5643 -2.5643 -2.4660 -2.4660 -2.4348 -2.4348 -0.8875 -0.8875 0.0878 0.0878 0.8093 0.8093 0.8838 0.8838 1.9187 1.9187 2.0885 2.0885 6.3557 6.3557 9.8905 9.8905 10.4796 10.4796 10.6827 10.6827 k = 0.5000-0.5703-0.7130 ( 3332 PWs) bands (ev): -10.4797 -10.4797 -10.4684 -10.4684 -2.8696 -2.8696 -2.8117 -2.8117 -2.5610 -2.5610 -2.4665 -2.4665 -2.4367 -2.4367 -0.8847 -0.8847 0.1118 0.1118 0.7733 0.7733 0.8382 0.8382 1.9287 1.9287 2.0831 2.0831 6.3769 6.3769 9.9472 9.9472 10.4990 10.4990 10.6360 10.6360 k = 0.5000-0.5595-0.7306 ( 3334 PWs) bands (ev): -10.4770 -10.4770 -10.4658 -10.4658 -2.8673 -2.8673 -2.8122 -2.8122 -2.5578 -2.5578 -2.4671 -2.4671 -2.4386 -2.4386 -0.8825 -0.8825 0.1363 0.1363 0.7350 0.7350 0.7962 0.7962 1.9376 1.9376 2.0803 2.0803 6.3946 6.3946 9.9803 9.9803 10.5397 10.5397 10.5946 10.5946 k = 0.5000-0.5487-0.7482 ( 3332 PWs) bands (ev): -10.4743 -10.4743 -10.4634 -10.4634 -2.8649 -2.8649 -2.8128 -2.8128 -2.5544 -2.5544 -2.4676 -2.4676 -2.4404 -2.4404 -0.8810 -0.8810 0.1608 0.1608 0.6956 0.6956 0.7577 0.7577 1.9456 1.9456 2.0800 2.0800 6.4085 6.4085 9.9891 9.9891 10.5437 10.5437 10.6168 10.6168 k = 0.5000-0.5380-0.7657 ( 3334 PWs) bands (ev): -10.4716 -10.4716 -10.4611 -10.4611 -2.8625 -2.8625 -2.8135 -2.8135 -2.5512 -2.5512 -2.4681 -2.4681 -2.4422 -2.4422 -0.8804 -0.8804 0.1846 0.1846 0.6568 0.6568 0.7227 0.7227 1.9529 1.9529 2.0819 2.0819 6.4182 6.4182 9.9783 9.9783 10.5072 10.5072 10.7009 10.7009 k = 0.5000-0.5272-0.7833 ( 3334 PWs) bands (ev): -10.4690 -10.4690 -10.4589 -10.4589 -2.8601 -2.8601 -2.8142 -2.8142 -2.5480 -2.5480 -2.4687 -2.4687 -2.4440 -2.4440 -0.8809 -0.8809 0.2070 0.2070 0.6196 0.6196 0.6915 0.6915 1.9598 1.9598 2.0857 2.0857 6.4239 6.4239 9.9540 9.9540 10.4719 10.4719 10.7983 10.7983 k = 0.5000-0.5164-0.8008 ( 3334 PWs) bands (ev): -10.4664 -10.4664 -10.4569 -10.4569 -2.8577 -2.8577 -2.8150 -2.8150 -2.5450 -2.5450 -2.4692 -2.4692 -2.4456 -2.4456 -0.8826 -0.8826 0.2267 0.2267 0.5850 0.5850 0.6653 0.6653 1.9665 1.9665 2.0910 2.0910 6.4255 6.4255 9.9209 9.9209 10.4392 10.4392 10.9013 10.9013 k = 0.5000-0.5056-0.8184 ( 3338 PWs) bands (ev): -10.4639 -10.4639 -10.4551 -10.4551 -2.8554 -2.8554 -2.8159 -2.8159 -2.5422 -2.5422 -2.4698 -2.4698 -2.4471 -2.4471 -0.8855 -0.8855 0.2421 0.2421 0.5536 0.5536 0.6457 0.6457 1.9732 1.9732 2.0973 2.0973 6.4232 6.4232 9.8822 9.8822 10.4094 10.4094 11.0051 11.0051 k = 0.5000-0.4948-0.8360 ( 3346 PWs) bands (ev): -10.4615 -10.4615 -10.4536 -10.4536 -2.8533 -2.8533 -2.8169 -2.8169 -2.5396 -2.5396 -2.4704 -2.4704 -2.4486 -2.4486 -0.8897 -0.8897 0.2514 0.2514 0.5262 0.5262 0.6342 0.6342 1.9801 1.9801 2.1045 2.1045 6.4173 6.4173 9.8400 9.8400 10.3822 10.3822 11.1056 11.1056 k = 0.5000-0.4840-0.8535 ( 3346 PWs) bands (ev): -10.4593 -10.4593 -10.4525 -10.4525 -2.8512 -2.8512 -2.8178 -2.8178 -2.5373 -2.5373 -2.4709 -2.4709 -2.4498 -2.4498 -0.8953 -0.8953 0.2531 0.2531 0.5037 0.5037 0.6320 0.6320 1.9872 1.9872 2.1122 2.1122 6.4079 6.4079 9.7958 9.7958 10.3577 10.3577 11.1989 11.1989 k = 0.5000-0.4732-0.8711 ( 3344 PWs) bands (ev): -10.4573 -10.4573 -10.4517 -10.4517 -2.8492 -2.8492 -2.8187 -2.8187 -2.5352 -2.5352 -2.4713 -2.4713 -2.4509 -2.4509 -0.9021 -0.9021 0.2466 0.2466 0.4870 0.4870 0.6393 0.6393 1.9944 1.9944 2.1201 2.1201 6.3956 6.3956 9.7505 9.7505 10.3355 10.3355 11.2811 11.2811 k = 0.5000-0.4625-0.8887 ( 3342 PWs) bands (ev): -10.4555 -10.4555 -10.4512 -10.4512 -2.8476 -2.8476 -2.8196 -2.8196 -2.5336 -2.5336 -2.4716 -2.4716 -2.4519 -2.4519 -0.9102 -0.9102 0.2326 0.2326 0.4763 0.4763 0.6554 0.6554 2.0017 2.0017 2.1282 2.1282 6.3807 6.3807 9.7051 9.7051 10.3155 10.3155 11.3479 11.3479 k = 0.5000-0.4517-0.9062 ( 3340 PWs) bands (ev): -10.4539 -10.4539 -10.4512 -10.4512 -2.8462 -2.8462 -2.8204 -2.8204 -2.5324 -2.5324 -2.4717 -2.4717 -2.4528 -2.4528 -0.9193 -0.9193 0.2131 0.2131 0.4714 0.4714 0.6788 0.6788 2.0090 2.0090 2.1362 2.1362 6.3636 6.3636 9.6602 9.6602 10.2974 10.2974 11.3957 11.3957 k = 0.5000-0.4409-0.9238 ( 3342 PWs) bands (ev): -10.4527 -10.4527 -10.4516 -10.4516 -2.8453 -2.8453 -2.8210 -2.8210 -2.5316 -2.5316 -2.4717 -2.4717 -2.4535 -2.4535 -0.9292 -0.9292 0.1902 0.1902 0.4720 0.4720 0.7079 0.7079 2.0163 2.0163 2.1442 2.1442 6.3449 6.3449 9.6163 9.6163 10.2810 10.2810 11.4223 11.4223 k = 0.5000-0.4301-0.9413 ( 3342 PWs) bands (ev): -10.4529 -10.4529 -10.4514 -10.4514 -2.8448 -2.8448 -2.8213 -2.8213 -2.5313 -2.5313 -2.4715 -2.4715 -2.4542 -2.4542 -0.9396 -0.9396 0.1656 0.1656 0.4775 0.4775 0.7415 0.7415 2.0233 2.0233 2.1519 2.1519 6.3249 6.3249 9.5739 9.5739 10.2661 10.2661 11.4283 11.4283 k = 0.5000-0.4193-0.9589 ( 3350 PWs) bands (ev): -10.4543 -10.4543 -10.4508 -10.4508 -2.8448 -2.8448 -2.8214 -2.8214 -2.5314 -2.5314 -2.4712 -2.4712 -2.4548 -2.4548 -0.9505 -0.9505 0.1409 0.1409 0.4875 0.4875 0.7783 0.7783 2.0299 2.0299 2.1593 2.1593 6.3041 6.3041 9.5335 9.5335 10.2526 10.2526 11.4167 11.4167 k = 0.5000-0.4085-0.9765 ( 3350 PWs) bands (ev): -10.4564 -10.4564 -10.4504 -10.4504 -2.8452 -2.8452 -2.8213 -2.8213 -2.5318 -2.5318 -2.4709 -2.4709 -2.4553 -2.4553 -0.9613 -0.9613 0.1170 0.1170 0.5017 0.5017 0.8177 0.8177 2.0361 2.0361 2.1664 2.1664 6.2830 6.2830 9.4954 9.4954 10.2402 10.2402 11.3917 11.3917 k = 0.5000-0.3977-0.9940 ( 3362 PWs) bands (ev): -10.4592 -10.4592 -10.4504 -10.4504 -2.8462 -2.8462 -2.8210 -2.8210 -2.5327 -2.5327 -2.4706 -2.4706 -2.4558 -2.4558 -0.9720 -0.9720 0.0948 0.0948 0.5197 0.5197 0.8591 0.8591 2.0416 2.0416 2.1731 2.1731 6.2619 6.2619 9.4600 9.4600 10.2289 10.2289 11.3574 11.3574 k = 0.8114-0.3015-0.8043 ( 3362 PWs) bands (ev): -10.4592 -10.4592 -10.4504 -10.4504 -2.8462 -2.8462 -2.8210 -2.8210 -2.5327 -2.5327 -2.4706 -2.4706 -2.4558 -2.4558 -0.9720 -0.9720 0.0948 0.0948 0.5197 0.5197 0.8591 0.8591 2.0416 2.0416 2.1731 2.1731 6.2619 6.2619 9.4600 9.4600 10.2289 10.2289 11.3574 11.3574 k = 0.8052-0.2924-0.7863 ( 3358 PWs) bands (ev): -10.4626 -10.4626 -10.4508 -10.4508 -2.8475 -2.8475 -2.8204 -2.8204 -2.5337 -2.5337 -2.4703 -2.4703 -2.4559 -2.4559 -0.9824 -0.9824 0.0744 0.0744 0.5417 0.5417 0.9030 0.9030 2.0465 2.0465 2.1796 2.1796 6.2409 6.2409 9.4268 9.4268 10.2182 10.2182 11.3160 11.3160 k = 0.7990-0.2833-0.7684 ( 3356 PWs) bands (ev): -10.4666 -10.4666 -10.4516 -10.4516 -2.8490 -2.8490 -2.8198 -2.8198 -2.5350 -2.5350 -2.4703 -2.4703 -2.4558 -2.4558 -0.9920 -0.9920 0.0568 0.0568 0.5671 0.5671 0.9481 0.9481 2.0506 2.0506 2.1856 2.1856 6.2207 6.2207 9.3970 9.3970 10.2083 10.2083 11.2708 11.2708 k = 0.7927-0.2742-0.7504 ( 3356 PWs) bands (ev): -10.4714 -10.4714 -10.4528 -10.4528 -2.8508 -2.8508 -2.8192 -2.8192 -2.5365 -2.5365 -2.4707 -2.4707 -2.4555 -2.4555 -1.0006 -1.0006 0.0424 0.0424 0.5955 0.5955 0.9941 0.9941 2.0537 2.0537 2.1912 2.1912 6.2017 6.2017 9.3709 9.3709 10.1992 10.1992 11.2237 11.2237 k = 0.7865-0.2651-0.7324 ( 3350 PWs) bands (ev): -10.4769 -10.4769 -10.4544 -10.4544 -2.8527 -2.8527 -2.8187 -2.8187 -2.5380 -2.5380 -2.4714 -2.4714 -2.4548 -2.4548 -1.0080 -1.0080 0.0314 0.0314 0.6265 0.6265 1.0408 1.0408 2.0557 2.0557 2.1964 2.1964 6.1842 6.1842 9.3487 9.3487 10.1908 10.1908 11.1759 11.1759 k = 0.7803-0.2559-0.7144 ( 3358 PWs) bands (ev): -10.4831 -10.4831 -10.4565 -10.4565 -2.8548 -2.8548 -2.8184 -2.8184 -2.5397 -2.5397 -2.4725 -2.4725 -2.4541 -2.4541 -1.0139 -1.0139 0.0240 0.0240 0.6597 0.6597 1.0879 1.0879 2.0567 2.0567 2.2012 2.2012 6.1684 6.1684 9.3304 9.3304 10.1830 10.1830 11.1283 11.1283 k = 0.7741-0.2468-0.6964 ( 3354 PWs) bands (ev): -10.4900 -10.4900 -10.4591 -10.4591 -2.8568 -2.8568 -2.8182 -2.8182 -2.5414 -2.5414 -2.4738 -2.4738 -2.4531 -2.4531 -1.0182 -1.0182 0.0206 0.0206 0.6950 0.6950 1.1353 1.1353 2.0567 2.0567 2.2057 2.2057 6.1547 6.1547 9.3165 9.3165 10.1758 10.1758 11.0814 11.0814 k = 0.7678-0.2377-0.6784 ( 3354 PWs) bands (ev): -10.4976 -10.4976 -10.4621 -10.4621 -2.8588 -2.8588 -2.8182 -2.8182 -2.5430 -2.5430 -2.4755 -2.4755 -2.4522 -2.4522 -1.0208 -1.0208 0.0211 0.0211 0.7319 0.7319 1.1827 1.1827 2.0555 2.0555 2.2098 2.2098 6.1432 6.1432 9.3068 9.3068 10.1692 10.1692 11.0358 11.0358 k = 0.7616-0.2286-0.6605 ( 3354 PWs) bands (ev): -10.5059 -10.5059 -10.4655 -10.4655 -2.8609 -2.8609 -2.8184 -2.8184 -2.5446 -2.5446 -2.4774 -2.4774 -2.4512 -2.4512 -1.0215 -1.0215 0.0257 0.0257 0.7701 0.7701 1.2300 1.2300 2.0532 2.0532 2.2138 2.2138 6.1341 6.1341 9.3015 9.3015 10.1632 10.1632 10.9916 10.9916 k = 0.7554-0.2195-0.6425 ( 3354 PWs) bands (ev): -10.5150 -10.5150 -10.4695 -10.4695 -2.8628 -2.8628 -2.8188 -2.8188 -2.5462 -2.5462 -2.4794 -2.4794 -2.4503 -2.4503 -1.0203 -1.0203 0.0344 0.0344 0.8094 0.8094 1.2770 1.2770 2.0500 2.0500 2.2176 2.2176 6.1274 6.1274 9.3005 9.3005 10.1578 10.1578 10.9490 10.9490 k = 0.7491-0.2103-0.6245 ( 3356 PWs) bands (ev): -10.5247 -10.5247 -10.4739 -10.4739 -2.8648 -2.8648 -2.8194 -2.8194 -2.5477 -2.5477 -2.4817 -2.4817 -2.4496 -2.4496 -1.0171 -1.0171 0.0473 0.0473 0.8495 0.8495 1.3235 1.3235 2.0458 2.0458 2.2214 2.2214 6.1233 6.1233 9.3039 9.3039 10.1530 10.1530 10.9080 10.9080 k = 0.7429-0.2012-0.6065 ( 3346 PWs) bands (ev): -10.5350 -10.5350 -10.4787 -10.4787 -2.8665 -2.8665 -2.8202 -2.8202 -2.5489 -2.5489 -2.4840 -2.4840 -2.4489 -2.4489 -1.0118 -1.0118 0.0643 0.0643 0.8900 0.8900 1.3693 1.3693 2.0407 2.0407 2.2254 2.2254 6.1218 6.1218 9.3117 9.3117 10.1488 10.1488 10.8685 10.8685 k = 0.7367-0.1921-0.5885 ( 3336 PWs) bands (ev): -10.5460 -10.5460 -10.4839 -10.4839 -2.8683 -2.8683 -2.8213 -2.8213 -2.5501 -2.5501 -2.4863 -2.4863 -2.4483 -2.4483 -1.0045 -1.0045 0.0855 0.0855 0.9307 0.9307 1.4142 1.4142 2.0349 2.0349 2.2297 2.2297 6.1229 6.1229 9.3236 9.3236 10.1452 10.1452 10.8305 10.8305 k = 0.7305-0.1830-0.5705 ( 3340 PWs) bands (ev): -10.5576 -10.5576 -10.4896 -10.4896 -2.8700 -2.8700 -2.8226 -2.8226 -2.5512 -2.5512 -2.4889 -2.4889 -2.4480 -2.4480 -0.9952 -0.9952 0.1107 0.1107 0.9714 0.9714 1.4580 1.4580 2.0286 2.0286 2.2344 2.2344 6.1266 6.1266 9.3394 9.3394 10.1420 10.1420 10.7934 10.7934 k = 0.7242-0.1739-0.5526 ( 3338 PWs) bands (ev): -10.5698 -10.5698 -10.4957 -10.4957 -2.8716 -2.8716 -2.8241 -2.8241 -2.5523 -2.5523 -2.4914 -2.4914 -2.4478 -2.4478 -0.9838 -0.9838 0.1399 0.1399 1.0118 1.0118 1.5003 1.5003 2.0221 2.0221 2.2397 2.2397 6.1330 6.1330 9.3590 9.3590 10.1394 10.1394 10.7572 10.7572 k = 0.7180-0.1647-0.5346 ( 3342 PWs) bands (ev): -10.5825 -10.5825 -10.5022 -10.5022 -2.8731 -2.8731 -2.8258 -2.8258 -2.5532 -2.5532 -2.4940 -2.4940 -2.4478 -2.4478 -0.9704 -0.9704 0.1730 0.1730 1.0517 1.0517 1.5409 1.5409 2.0156 2.0156 2.2457 2.2457 6.1418 6.1418 9.3820 9.3820 10.1371 10.1371 10.7213 10.7213 k = 0.7118-0.1556-0.5166 ( 3336 PWs) bands (ev): -10.5957 -10.5957 -10.5090 -10.5090 -2.8746 -2.8746 -2.8276 -2.8276 -2.5540 -2.5540 -2.4964 -2.4964 -2.4479 -2.4479 -0.9551 -0.9551 0.2099 0.2099 1.0910 1.0910 1.5792 1.5792 2.0096 2.0096 2.2527 2.2527 6.1530 6.1530 9.4078 9.4078 10.1353 10.1353 10.6854 10.6854 k = 0.7055-0.1465-0.4986 ( 3334 PWs) bands (ev): -10.6093 -10.6093 -10.5162 -10.5162 -2.8760 -2.8760 -2.8295 -2.8295 -2.5548 -2.5548 -2.4988 -2.4988 -2.4483 -2.4483 -0.9380 -0.9380 0.2504 0.2504 1.1294 1.1294 1.6147 1.6147 2.0048 2.0048 2.2608 2.2608 6.1666 6.1666 9.4360 9.4360 10.1337 10.1337 10.6492 10.6492 k = 0.6993-0.1374-0.4806 ( 3336 PWs) bands (ev): -10.6233 -10.6233 -10.5237 -10.5237 -2.8774 -2.8774 -2.8316 -2.8316 -2.5556 -2.5556 -2.5010 -2.5010 -2.4488 -2.4488 -0.9191 -0.9191 0.2943 0.2943 1.1669 1.1669 1.6467 1.6467 2.0018 2.0018 2.2700 2.2700 6.1822 6.1822 9.4656 9.4656 10.1323 10.1323 10.6124 10.6124 k = 0.6931-0.1283-0.4626 ( 3344 PWs) bands (ev): -10.6377 -10.6377 -10.5314 -10.5314 -2.8788 -2.8788 -2.8338 -2.8338 -2.5565 -2.5565 -2.5031 -2.5031 -2.4495 -2.4495 -0.8985 -0.8985 0.3415 0.3415 1.2035 1.2035 1.6745 1.6745 2.0016 2.0016 2.2804 2.2804 6.1998 6.1998 9.4957 9.4957 10.1309 10.1309 10.5751 10.5751 k = 0.6869-0.1191-0.4447 ( 3348 PWs) bands (ev): -10.6524 -10.6524 -10.5395 -10.5395 -2.8802 -2.8802 -2.8361 -2.8361 -2.5574 -2.5574 -2.5050 -2.5050 -2.4504 -2.4504 -0.8765 -0.8765 0.3917 0.3917 1.2390 1.2390 1.6970 1.6970 2.0051 2.0051 2.2920 2.2920 6.2191 6.2191 9.5249 9.5249 10.1296 10.1296 10.5380 10.5380 k = 0.6806-0.1100-0.4267 ( 3348 PWs) bands (ev): -10.6673 -10.6673 -10.5477 -10.5477 -2.8816 -2.8816 -2.8384 -2.8384 -2.5585 -2.5585 -2.5066 -2.5066 -2.4513 -2.4513 -0.8532 -0.8532 0.4446 0.4446 1.2735 1.2735 1.7138 1.7138 2.0132 2.0132 2.3049 2.3049 6.2399 6.2399 9.5516 9.5516 10.1282 10.1282 10.5022 10.5022 k = 0.6744-0.1009-0.4087 ( 3352 PWs) bands (ev): -10.6823 -10.6823 -10.5561 -10.5561 -2.8829 -2.8829 -2.8407 -2.8407 -2.5597 -2.5597 -2.5080 -2.5080 -2.4525 -2.4525 -0.8286 -0.8286 0.5001 0.5001 1.3071 1.3071 1.7246 1.7246 2.0261 2.0261 2.3189 2.3189 6.2620 6.2620 9.5734 9.5734 10.1268 10.1268 10.4691 10.4691 k = 0.6682-0.0918-0.3907 ( 3348 PWs) bands (ev): -10.6975 -10.6975 -10.5647 -10.5647 -2.8842 -2.8842 -2.8429 -2.8429 -2.5610 -2.5610 -2.5089 -2.5089 -2.4536 -2.4536 -0.8031 -0.8031 0.5576 0.5576 1.3399 1.3399 1.7302 1.7302 2.0434 2.0434 2.3340 2.3340 6.2850 6.2850 9.5879 9.5879 10.1252 10.1252 10.4412 10.4412 k = 0.6619-0.0827-0.3727 ( 3352 PWs) bands (ev): -10.7128 -10.7128 -10.5734 -10.5734 -2.8856 -2.8856 -2.8452 -2.8452 -2.5626 -2.5626 -2.5097 -2.5097 -2.4550 -2.4550 -0.7768 -0.7768 0.6169 0.6169 1.3720 1.3720 1.7315 1.7315 2.0644 2.0644 2.3501 2.3501 6.3086 6.3086 9.5924 9.5924 10.1234 10.1234 10.4207 10.4207 k = 0.6557-0.0735-0.3547 ( 3350 PWs) bands (ev): -10.7281 -10.7281 -10.5821 -10.5821 -2.8869 -2.8869 -2.8474 -2.8474 -2.5643 -2.5643 -2.5100 -2.5100 -2.4563 -2.4563 -0.7499 -0.7499 0.6775 0.6775 1.4036 1.4036 1.7299 1.7299 2.0881 2.0881 2.3670 2.3670 6.3325 6.3325 9.5845 9.5845 10.1215 10.1215 10.4099 10.4099 k = 0.6495-0.0644-0.3368 ( 3350 PWs) bands (ev): -10.7433 -10.7433 -10.5909 -10.5909 -2.8883 -2.8883 -2.8495 -2.8495 -2.5663 -2.5663 -2.5101 -2.5101 -2.4577 -2.4577 -0.7226 -0.7226 0.7388 0.7388 1.4349 1.4349 1.7269 1.7269 2.1135 2.1135 2.3845 2.3845 6.3562 6.3562 9.5627 9.5627 10.1194 10.1194 10.4098 10.4098 k = 0.6433-0.0553-0.3188 ( 3354 PWs) bands (ev): -10.7584 -10.7584 -10.5997 -10.5997 -2.8896 -2.8896 -2.8516 -2.8516 -2.5685 -2.5685 -2.5099 -2.5099 -2.4592 -2.4592 -0.6952 -0.6952 0.8002 0.8002 1.4660 1.4660 1.7235 1.7235 2.1400 2.1400 2.4024 2.4024 6.3795 6.3795 9.5271 9.5271 10.1172 10.1172 10.4201 10.4201 k = 0.6370-0.0462-0.3008 ( 3356 PWs) bands (ev): -10.7733 -10.7733 -10.6085 -10.6085 -2.8910 -2.8910 -2.8537 -2.8537 -2.5709 -2.5709 -2.5095 -2.5095 -2.4606 -2.4606 -0.6679 -0.6679 0.8609 0.8609 1.4972 1.4972 1.7212 1.7212 2.1669 2.1669 2.4206 2.4206 6.4018 6.4018 9.4789 9.4789 10.1154 10.1154 10.4390 10.4390 k = 0.6308-0.0371-0.2828 ( 3356 PWs) bands (ev): -10.7880 -10.7880 -10.6171 -10.6171 -2.8924 -2.8924 -2.8556 -2.8556 -2.5733 -2.5733 -2.5088 -2.5088 -2.4621 -2.4621 -0.6408 -0.6408 0.9198 0.9198 1.5286 1.5286 1.7209 1.7209 2.1938 2.1938 2.4389 2.4389 6.4228 6.4228 9.4198 9.4198 10.1142 10.1142 10.4640 10.4640 k = 0.6246-0.0279-0.2648 ( 3352 PWs) bands (ev): -10.8024 -10.8024 -10.6257 -10.6257 -2.8937 -2.8937 -2.8574 -2.8574 -2.5758 -2.5758 -2.5079 -2.5079 -2.4635 -2.4635 -0.6142 -0.6142 0.9758 0.9758 1.5606 1.5606 1.7239 1.7239 2.2205 2.2205 2.4570 2.4570 6.4420 6.4420 9.3519 9.3519 10.1140 10.1140 10.4921 10.4921 k = 0.6183-0.0188-0.2468 ( 3352 PWs) bands (ev): -10.8165 -10.8165 -10.6341 -10.6341 -2.8950 -2.8950 -2.8591 -2.8591 -2.5784 -2.5784 -2.5070 -2.5070 -2.4650 -2.4650 -0.5883 -0.5883 1.0276 1.0276 1.5935 1.5935 1.7311 1.7311 2.2467 2.2467 2.4749 2.4749 6.4591 6.4591 9.2770 9.2770 10.1154 10.1154 10.5208 10.5208 k = 0.6121-0.0097-0.2289 ( 3356 PWs) bands (ev): -10.8302 -10.8302 -10.6423 -10.6423 -2.8963 -2.8963 -2.8609 -2.8609 -2.5811 -2.5811 -2.5060 -2.5060 -2.4663 -2.4663 -0.5632 -0.5632 1.0739 1.0739 1.6280 1.6280 1.7432 1.7432 2.2723 2.2723 2.4924 2.4924 6.4737 6.4737 9.1966 9.1966 10.1188 10.1188 10.5474 10.5474 k = 0.6059-0.0006-0.2109 ( 3356 PWs) bands (ev): -10.8435 -10.8435 -10.6503 -10.6503 -2.8976 -2.8976 -2.8624 -2.8624 -2.5837 -2.5837 -2.5049 -2.5049 -2.4676 -2.4676 -0.5391 -0.5391 1.1134 1.1134 1.6648 1.6648 1.7604 1.7604 2.2973 2.2973 2.5094 2.5094 6.4855 6.4855 9.1123 9.1123 10.1246 10.1246 10.5703 10.5703 k = 0.5997 0.0085-0.1929 ( 3356 PWs) bands (ev): -10.8563 -10.8563 -10.6581 -10.6581 -2.8988 -2.8988 -2.8639 -2.8639 -2.5863 -2.5863 -2.5038 -2.5038 -2.4689 -2.4689 -0.5162 -0.5162 1.1453 1.1453 1.7049 1.7049 1.7824 1.7824 2.3215 2.3215 2.5258 2.5258 6.4943 6.4943 9.0251 9.0251 10.1331 10.1331 10.5879 10.5879 k = 0.5934 0.0177-0.1749 ( 3352 PWs) bands (ev): -10.8685 -10.8685 -10.6655 -10.6655 -2.9000 -2.9000 -2.8653 -2.8653 -2.5888 -2.5888 -2.5026 -2.5026 -2.4701 -2.4701 -0.4945 -0.4945 1.1697 1.1697 1.7486 1.7486 1.8082 1.8082 2.3448 2.3448 2.5415 2.5415 6.5000 6.5000 8.9361 8.9361 10.1445 10.1445 10.5995 10.5995 k = 0.5872 0.0268-0.1569 ( 3354 PWs) bands (ev): -10.8802 -10.8802 -10.6727 -10.6727 -2.9011 -2.9011 -2.8667 -2.8667 -2.5912 -2.5912 -2.5015 -2.5015 -2.4712 -2.4712 -0.4741 -0.4741 1.1870 1.1870 1.7958 1.7958 1.8371 1.8371 2.3672 2.3672 2.5567 2.5567 6.5024 6.5024 8.8464 8.8464 10.1591 10.1591 10.6049 10.6049 k = 0.5810 0.0359-0.1389 ( 3358 PWs) bands (ev): -10.8912 -10.8912 -10.6795 -10.6795 -2.9022 -2.9022 -2.8680 -2.8680 -2.5936 -2.5936 -2.5004 -2.5004 -2.4722 -2.4722 -0.4552 -0.4552 1.1982 1.1982 1.8453 1.8453 1.8684 1.8684 2.3886 2.3886 2.5713 2.5713 6.5018 6.5018 8.7570 8.7570 10.1767 10.1767 10.6045 10.6045 k = 0.5747 0.0450-0.1210 ( 3358 PWs) bands (ev): -10.9016 -10.9016 -10.6859 -10.6859 -2.9032 -2.9032 -2.8692 -2.8692 -2.5958 -2.5958 -2.4993 -2.4993 -2.4732 -2.4732 -0.4377 -0.4377 1.2045 1.2045 1.8923 1.8923 1.9052 1.9052 2.4086 2.4086 2.5855 2.5855 6.4981 6.4981 8.6687 8.6687 10.1972 10.1972 10.5991 10.5991 k = 0.5685 0.0541-0.1030 ( 3358 PWs) bands (ev): -10.9113 -10.9113 -10.6918 -10.6918 -2.9042 -2.9042 -2.8702 -2.8702 -2.5979 -2.5979 -2.4983 -2.4983 -2.4740 -2.4740 -0.4217 -0.4217 1.2072 1.2072 1.9275 1.9275 1.9547 1.9547 2.4270 2.4270 2.5995 2.5995 6.4919 6.4919 8.5826 8.5826 10.2204 10.2204 10.5900 10.5900 k = 0.5623 0.0633-0.0850 ( 3358 PWs) bands (ev): -10.9203 -10.9203 -10.6974 -10.6974 -2.9051 -2.9051 -2.8712 -2.8712 -2.5998 -2.5998 -2.4974 -2.4974 -2.4748 -2.4748 -0.4071 -0.4071 1.2073 1.2073 1.9589 1.9589 2.0073 2.0073 2.4433 2.4433 2.6136 2.6136 6.4833 6.4833 8.4996 8.4996 10.2455 10.2455 10.5782 10.5782 k = 0.5561 0.0724-0.0670 ( 3360 PWs) bands (ev): -10.9285 -10.9285 -10.7025 -10.7025 -2.9059 -2.9059 -2.8722 -2.8722 -2.6016 -2.6016 -2.4965 -2.4965 -2.4755 -2.4755 -0.3941 -0.3941 1.2056 1.2056 1.9885 1.9885 2.0592 2.0592 2.4570 2.4570 2.6281 2.6281 6.4730 6.4730 8.4207 8.4207 10.2718 10.2718 10.5652 10.5652 k = 0.5498 0.0815-0.0490 ( 3354 PWs) bands (ev): -10.9359 -10.9359 -10.7071 -10.7071 -2.9066 -2.9066 -2.8730 -2.8730 -2.6032 -2.6032 -2.4957 -2.4957 -2.4760 -2.4760 -0.3826 -0.3826 1.2028 1.2028 2.0161 2.0161 2.1095 2.1095 2.4675 2.4675 2.6431 2.6431 6.4615 6.4615 8.3468 8.3468 10.2985 10.2985 10.5520 10.5520 k = 0.5436 0.0906-0.0310 ( 3348 PWs) bands (ev): -10.9426 -10.9426 -10.7112 -10.7112 -2.9072 -2.9072 -2.8736 -2.8736 -2.6046 -2.6046 -2.4950 -2.4950 -2.4764 -2.4764 -0.3724 -0.3724 1.1994 1.1994 2.0411 2.0411 2.1574 2.1574 2.4744 2.4744 2.6586 2.6586 6.4494 6.4494 8.2789 8.2789 10.3243 10.3243 10.5399 10.5399 k = 0.5374 0.0997-0.0131 ( 3354 PWs) bands (ev): -10.9483 -10.9483 -10.7149 -10.7149 -2.9079 -2.9079 -2.8743 -2.8743 -2.6059 -2.6059 -2.4945 -2.4945 -2.4769 -2.4769 -0.3638 -0.3638 1.1958 1.1958 2.0633 2.0633 2.2026 2.2026 2.4773 2.4773 2.6742 2.6742 6.4374 6.4374 8.2178 8.2178 10.3477 10.3477 10.5300 10.5300 k = 0.5311 0.1089 0.0049 ( 3356 PWs) bands (ev): -10.9533 -10.9533 -10.7179 -10.7179 -2.9084 -2.9084 -2.8748 -2.8748 -2.6070 -2.6070 -2.4940 -2.4940 -2.4772 -2.4772 -0.3565 -0.3565 1.1923 1.1923 2.0823 2.0823 2.2447 2.2447 2.4763 2.4763 2.6893 2.6893 6.4259 6.4259 8.1645 8.1645 10.3676 10.3676 10.5232 10.5232 k = 0.5249 0.1180 0.0229 ( 3356 PWs) bands (ev): -10.9573 -10.9573 -10.7205 -10.7205 -2.9088 -2.9088 -2.8753 -2.8753 -2.6079 -2.6079 -2.4936 -2.4936 -2.4775 -2.4775 -0.3506 -0.3506 1.1892 1.1892 2.0980 2.0980 2.2835 2.2835 2.4712 2.4712 2.7032 2.7032 6.4156 6.4156 8.1198 8.1198 10.3826 10.3826 10.5201 10.5201 k = 0.5187 0.1271 0.0409 ( 3360 PWs) bands (ev): -10.9605 -10.9605 -10.7225 -10.7225 -2.9092 -2.9092 -2.8756 -2.8756 -2.6087 -2.6087 -2.4933 -2.4933 -2.4777 -2.4777 -0.3460 -0.3460 1.1866 1.1866 2.1103 2.1103 2.3185 2.3185 2.4624 2.4624 2.7150 2.7150 6.4071 6.4071 8.0842 8.0842 10.3924 10.3924 10.5204 10.5204 k = 0.5125 0.1362 0.0589 ( 3358 PWs) bands (ev): -10.9627 -10.9627 -10.7239 -10.7239 -2.9094 -2.9094 -2.8759 -2.8759 -2.6091 -2.6091 -2.4931 -2.4931 -2.4778 -2.4778 -0.3428 -0.3428 1.1846 1.1846 2.1191 2.1191 2.3494 2.3494 2.4503 2.4503 2.7240 2.7240 6.4006 6.4006 8.0583 8.0583 10.3980 10.3980 10.5227 10.5227 k = 0.5062 0.1453 0.0769 ( 3362 PWs) bands (ev): -10.9641 -10.9641 -10.7247 -10.7247 -2.9096 -2.9096 -2.8760 -2.8760 -2.6095 -2.6095 -2.4930 -2.4930 -2.4779 -2.4779 -0.3408 -0.3408 1.1834 1.1834 2.1244 2.1244 2.3746 2.3746 2.4364 2.4364 2.7297 2.7297 6.3966 6.3966 8.0426 8.0426 10.4005 10.4005 10.5250 10.5250 k = 0.5000 0.1545 0.0949 ( 3356 PWs) bands (ev): -10.9646 -10.9646 -10.7250 -10.7250 -2.9096 -2.9096 -2.8760 -2.8760 -2.6095 -2.6095 -2.4929 -2.4929 -2.4779 -2.4779 -0.3402 -0.3402 1.1830 1.1830 2.1261 2.1261 2.3868 2.3868 2.4279 2.4279 2.7316 2.7316 6.3953 6.3953 8.0374 8.0374 10.4012 10.4012 10.5259 10.5259 k = 0.5000 0.1545 0.0949 ( 3356 PWs) bands (ev): -10.9646 -10.9646 -10.7250 -10.7250 -2.9096 -2.9096 -2.8760 -2.8760 -2.6095 -2.6095 -2.4929 -2.4929 -2.4779 -2.4779 -0.3402 -0.3402 1.1830 1.1830 2.1261 2.1261 2.3868 2.3868 2.4279 2.4279 2.7316 2.7316 6.3953 6.3953 8.0374 8.0374 10.4012 10.4012 10.5259 10.5259 k = 0.4808 0.1485 0.0912 ( 3365 PWs) bands (ev): -10.9658 -10.9658 -10.7237 -10.7237 -2.9097 -2.9097 -2.8761 -2.8761 -2.6097 -2.6097 -2.4930 -2.4930 -2.4780 -2.4780 -0.3438 -0.3438 1.1883 1.1883 2.1267 2.1267 2.3866 2.3866 2.4282 2.4282 2.7314 2.7314 6.3911 6.3911 8.0378 8.0378 10.4005 10.4005 10.5251 10.5251 k = 0.4615 0.1426 0.0876 ( 3365 PWs) bands (ev): -10.9693 -10.9693 -10.7198 -10.7198 -2.9097 -2.9097 -2.8763 -2.8763 -2.6099 -2.6099 -2.4930 -2.4930 -2.4781 -2.4781 -0.3545 -0.3545 1.2040 1.2040 2.1284 2.1284 2.3860 2.3860 2.4291 2.4291 2.7306 2.7306 6.3786 6.3786 8.0389 8.0389 10.3983 10.3983 10.5228 10.5228 k = 0.4423 0.1366 0.0839 ( 3365 PWs) bands (ev): -10.9748 -10.9748 -10.7137 -10.7137 -2.9097 -2.9097 -2.8765 -2.8765 -2.6102 -2.6102 -2.4930 -2.4930 -2.4783 -2.4783 -0.3718 -0.3718 1.2295 1.2295 2.1313 2.1313 2.3850 2.3850 2.4306 2.4306 2.7294 2.7294 6.3581 6.3581 8.0406 8.0406 10.3947 10.3947 10.5189 10.5189 k = 0.4231 0.1307 0.0803 ( 3368 PWs) bands (ev): -10.9821 -10.9821 -10.7056 -10.7056 -2.9097 -2.9097 -2.8768 -2.8768 -2.6107 -2.6107 -2.4930 -2.4930 -2.4786 -2.4786 -0.3948 -0.3948 1.2639 1.2639 2.1353 2.1353 2.3836 2.3836 2.4326 2.4326 2.7276 2.7276 6.3299 6.3299 8.0429 8.0429 10.3897 10.3897 10.5135 10.5135 k = 0.4038 0.1247 0.0766 ( 3359 PWs) bands (ev): -10.9906 -10.9906 -10.6959 -10.6959 -2.9097 -2.9097 -2.8772 -2.8772 -2.6112 -2.6112 -2.4930 -2.4930 -2.4789 -2.4789 -0.4225 -0.4225 1.3059 1.3059 2.1407 2.1407 2.3818 2.3818 2.4352 2.4352 2.7253 2.7253 6.2943 6.2943 8.0455 8.0455 10.3836 10.3836 10.5069 10.5069 k = 0.3846 0.1188 0.0730 ( 3368 PWs) bands (ev): -11.0002 -11.0002 -10.6851 -10.6851 -2.9097 -2.9097 -2.8777 -2.8777 -2.6120 -2.6120 -2.4931 -2.4931 -2.4793 -2.4793 -0.4540 -0.4540 1.3545 1.3545 2.1474 2.1474 2.3798 2.3798 2.4384 2.4384 2.7226 2.7226 6.2521 6.2521 8.0484 8.0484 10.3762 10.3762 10.4989 10.4989 k = 0.3654 0.1129 0.0693 ( 3374 PWs) bands (ev): -11.0104 -11.0104 -10.6735 -10.6735 -2.9098 -2.9098 -2.8783 -2.8783 -2.6129 -2.6129 -2.4932 -2.4932 -2.4798 -2.4798 -0.4883 -0.4883 1.4083 1.4083 2.1555 2.1555 2.3775 2.3775 2.4421 2.4421 2.7194 2.7194 6.2037 6.2037 8.0513 8.0513 10.3679 10.3679 10.4900 10.4900 k = 0.3462 0.1069 0.0657 ( 3368 PWs) bands (ev): -11.0210 -11.0210 -10.6613 -10.6613 -2.9099 -2.9099 -2.8789 -2.8789 -2.6138 -2.6138 -2.4932 -2.4932 -2.4803 -2.4803 -0.5244 -0.5244 1.4660 1.4660 2.1652 2.1652 2.3751 2.3751 2.4464 2.4464 2.7157 2.7157 6.1499 6.1499 8.0542 8.0542 10.3587 10.3587 10.4801 10.4801 k = 0.3269 0.1010 0.0620 ( 3356 PWs) bands (ev): -11.0317 -11.0317 -10.6487 -10.6487 -2.9098 -2.9098 -2.8795 -2.8795 -2.6148 -2.6148 -2.4932 -2.4932 -2.4808 -2.4808 -0.5616 -0.5616 1.5262 1.5262 2.1767 2.1767 2.3727 2.3727 2.4512 2.4512 2.7115 2.7115 6.0914 6.0914 8.0568 8.0568 10.3489 10.3489 10.4695 10.4695 k = 0.3077 0.0950 0.0584 ( 3356 PWs) bands (ev): -11.0425 -11.0425 -10.6361 -10.6361 -2.9099 -2.9099 -2.8802 -2.8802 -2.6159 -2.6159 -2.4932 -2.4932 -2.4813 -2.4813 -0.5991 -0.5991 1.5877 1.5877 2.1900 2.1900 2.3707 2.3707 2.4564 2.4564 2.7069 2.7069 6.0287 6.0287 8.0592 8.0592 10.3384 10.3384 10.4583 10.4583 k = 0.2885 0.0891 0.0547 ( 3350 PWs) bands (ev): -11.0530 -11.0530 -10.6236 -10.6236 -2.9100 -2.9100 -2.8810 -2.8810 -2.6171 -2.6171 -2.4932 -2.4932 -2.4819 -2.4819 -0.6363 -0.6363 1.6491 1.6491 2.2053 2.2053 2.3693 2.3693 2.4621 2.4621 2.7018 2.7018 5.9628 5.9628 8.0612 8.0612 10.3277 10.3277 10.4468 10.4468 k = 0.2692 0.0832 0.0511 ( 3348 PWs) bands (ev): -11.0633 -11.0633 -10.6112 -10.6112 -2.9100 -2.9100 -2.8818 -2.8818 -2.6184 -2.6184 -2.4932 -2.4932 -2.4825 -2.4825 -0.6728 -0.6728 1.7090 1.7090 2.2223 2.2223 2.3695 2.3695 2.4683 2.4683 2.6964 2.6964 5.8944 5.8944 8.0629 8.0629 10.3167 10.3167 10.4350 10.4350 k = 0.2500 0.0772 0.0474 ( 3360 PWs) bands (ev): -11.0732 -11.0732 -10.5993 -10.5993 -2.9101 -2.9101 -2.8828 -2.8828 -2.6198 -2.6198 -2.4934 -2.4934 -2.4832 -2.4832 -0.7080 -0.7080 1.7660 1.7660 2.2403 2.2403 2.3726 2.3726 2.4749 2.4749 2.6905 2.6905 5.8242 5.8242 8.0641 8.0641 10.3058 10.3058 10.4233 10.4233 k = 0.2308 0.0713 0.0438 ( 3363 PWs) bands (ev): -11.0827 -11.0827 -10.5878 -10.5878 -2.9102 -2.9102 -2.8837 -2.8837 -2.6211 -2.6211 -2.4935 -2.4935 -2.4839 -2.4839 -0.7417 -0.7417 1.8187 1.8187 2.2573 2.2573 2.3809 2.3809 2.4819 2.4819 2.6842 2.6842 5.7530 5.7530 8.0650 8.0650 10.2949 10.2949 10.4117 10.4117 k = 0.2115 0.0653 0.0401 ( 3369 PWs) bands (ev): -11.0916 -11.0916 -10.5768 -10.5768 -2.9103 -2.9103 -2.8846 -2.8846 -2.6225 -2.6225 -2.4936 -2.4936 -2.4845 -2.4845 -0.7735 -0.7735 1.8662 1.8662 2.2706 2.2706 2.3975 2.3975 2.4892 2.4892 2.6776 2.6776 5.6817 5.6817 8.0655 8.0655 10.2843 10.2843 10.4004 10.4004 k = 0.1923 0.0594 0.0365 ( 3369 PWs) bands (ev): -11.0999 -11.0999 -10.5665 -10.5665 -2.9103 -2.9103 -2.8855 -2.8855 -2.6238 -2.6238 -2.4937 -2.4937 -2.4851 -2.4851 -0.8032 -0.8032 1.9079 1.9079 2.2785 2.2785 2.4238 2.4238 2.4968 2.4968 2.6706 2.6706 5.6112 5.6112 8.0657 8.0657 10.2742 10.2742 10.3896 10.3896 k = 0.1731 0.0535 0.0328 ( 3360 PWs) bands (ev): -11.1075 -11.1075 -10.5570 -10.5570 -2.9104 -2.9104 -2.8862 -2.8862 -2.6250 -2.6250 -2.4937 -2.4937 -2.4857 -2.4857 -0.8305 -0.8305 1.9437 1.9437 2.2814 2.2814 2.4585 2.4585 2.5048 2.5048 2.6633 2.6633 5.5424 5.5424 8.0657 8.0657 10.2647 10.2647 10.3794 10.3794 k = 0.1538 0.0475 0.0292 ( 3360 PWs) bands (ev): -11.1144 -11.1144 -10.5483 -10.5483 -2.9104 -2.9104 -2.8871 -2.8871 -2.6262 -2.6262 -2.4937 -2.4937 -2.4862 -2.4862 -0.8553 -0.8553 1.9740 1.9740 2.2810 2.2810 2.4989 2.4989 2.5129 2.5129 2.6557 2.6557 5.4763 5.4763 8.0655 8.0655 10.2558 10.2558 10.3699 10.3699 k = 0.1346 0.0416 0.0255 ( 3360 PWs) bands (ev): -11.1206 -11.1206 -10.5404 -10.5404 -2.9105 -2.9105 -2.8878 -2.8878 -2.6274 -2.6274 -2.4938 -2.4938 -2.4867 -2.4867 -0.8775 -0.8775 1.9992 1.9992 2.2785 2.2785 2.5213 2.5213 2.5418 2.5418 2.6479 2.6479 5.4139 5.4139 8.0651 8.0651 10.2477 10.2477 10.3613 10.3613 k = 0.1154 0.0356 0.0219 ( 3366 PWs) bands (ev): -11.1261 -11.1261 -10.5335 -10.5335 -2.9105 -2.9105 -2.8886 -2.8886 -2.6285 -2.6285 -2.4938 -2.4938 -2.4871 -2.4871 -0.8969 -0.8969 2.0202 2.0202 2.2750 2.2750 2.5299 2.5299 2.5847 2.5847 2.6398 2.6398 5.3565 5.3565 8.0647 8.0647 10.2404 10.2404 10.3535 10.3535 k = 0.0962 0.0297 0.0182 ( 3354 PWs) bands (ev): -11.1307 -11.1307 -10.5276 -10.5276 -2.9105 -2.9105 -2.8891 -2.8891 -2.6293 -2.6293 -2.4938 -2.4938 -2.4874 -2.4874 -0.9135 -0.9135 2.0374 2.0374 2.2710 2.2710 2.5385 2.5385 2.6252 2.6252 2.6316 2.6316 5.3051 5.3051 8.0643 8.0643 10.2342 10.2342 10.3469 10.3469 k = 0.0769 0.0238 0.0146 ( 3345 PWs) bands (ev): -11.1345 -11.1345 -10.5227 -10.5227 -2.9104 -2.9104 -2.8896 -2.8896 -2.6300 -2.6300 -2.4938 -2.4938 -2.4877 -2.4877 -0.9271 -0.9271 2.0512 2.0512 2.2670 2.2670 2.5472 2.5472 2.6233 2.6233 2.6613 2.6613 5.2609 5.2609 8.0638 8.0638 10.2291 10.2291 10.3414 10.3414 k = 0.0577 0.0178 0.0109 ( 3345 PWs) bands (ev): -11.1375 -11.1375 -10.5188 -10.5188 -2.9105 -2.9105 -2.8901 -2.8901 -2.6306 -2.6306 -2.4938 -2.4938 -2.4880 -2.4880 -0.9378 -0.9378 2.0619 2.0619 2.2634 2.2634 2.5558 2.5558 2.6150 2.6150 2.6913 2.6913 5.2252 5.2252 8.0634 8.0634 10.2249 10.2249 10.3371 10.3371 k = 0.0385 0.0119 0.0073 ( 3345 PWs) bands (ev): -11.1397 -11.1397 -10.5160 -10.5160 -2.9105 -2.9105 -2.8904 -2.8904 -2.6311 -2.6311 -2.4938 -2.4938 -2.4881 -2.4881 -0.9454 -0.9454 2.0695 2.0695 2.2606 2.2606 2.5640 2.5640 2.6070 2.6070 2.7139 2.7139 5.1988 5.1988 8.0631 8.0631 10.2220 10.2220 10.3339 10.3339 k = 0.0192 0.0059 0.0036 ( 3351 PWs) bands (ev): -11.1410 -11.1410 -10.5144 -10.5144 -2.9105 -2.9105 -2.8906 -2.8906 -2.6314 -2.6314 -2.4939 -2.4939 -2.4883 -2.4883 -0.9501 -0.9501 2.0741 2.0741 2.2588 2.2588 2.5711 2.5711 2.6001 2.6001 2.7279 2.7279 5.1826 5.1826 8.0628 8.0628 10.2202 10.2202 10.3320 10.3320 k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -11.1414 -11.1414 -10.5138 -10.5138 -2.9105 -2.9105 -2.8907 -2.8907 -2.6315 -2.6315 -2.4939 -2.4939 -2.4883 -2.4883 -0.9516 -0.9516 2.0757 2.0757 2.2581 2.2581 2.5743 2.5743 2.5969 2.5969 2.7326 2.7326 5.1772 5.1772 8.0628 8.0628 10.2196 10.2196 10.3314 10.3314 k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -11.1414 -11.1414 -10.5138 -10.5138 -2.9105 -2.9105 -2.8907 -2.8907 -2.6315 -2.6315 -2.4939 -2.4939 -2.4883 -2.4883 -0.9516 -0.9516 2.0757 2.0757 2.2581 2.2581 2.5743 2.5743 2.5969 2.5969 2.7326 2.7326 5.1772 5.1772 8.0628 8.0628 10.2196 10.2196 10.3314 10.3314 k = 0.0061-0.0090-0.0178 ( 3347 PWs) bands (ev): -11.1409 -11.1409 -10.5136 -10.5136 -2.9104 -2.9104 -2.8906 -2.8906 -2.6313 -2.6313 -2.4939 -2.4939 -2.4882 -2.4882 -0.9511 -0.9511 2.0732 2.0732 2.2548 2.2548 2.5717 2.5717 2.5937 2.5937 2.7328 2.7328 5.1830 5.1830 8.0676 8.0676 10.2165 10.2165 10.3283 10.3283 k = 0.0123-0.0180-0.0355 ( 3353 PWs) bands (ev): -11.1394 -11.1394 -10.5131 -10.5131 -2.9102 -2.9102 -2.8903 -2.8903 -2.6309 -2.6309 -2.4940 -2.4940 -2.4882 -2.4882 -0.9497 -0.9497 2.0659 2.0659 2.2449 2.2449 2.5636 2.5636 2.5848 2.5848 2.7333 2.7333 5.2002 5.2002 8.0818 8.0818 10.2047 10.2047 10.3218 10.3218 k = 0.0184-0.0270-0.0533 ( 3355 PWs) bands (ev): -11.1369 -11.1369 -10.5122 -10.5122 -2.9099 -2.9099 -2.8898 -2.8898 -2.6301 -2.6301 -2.4941 -2.4941 -2.4880 -2.4880 -0.9472 -0.9472 2.0533 2.0533 2.2282 2.2282 2.5504 2.5504 2.5711 2.5711 2.7339 2.7339 5.2283 5.2283 8.1054 8.1054 10.1792 10.1792 10.3185 10.3185 k = 0.0246-0.0360-0.0710 ( 3359 PWs) bands (ev): -11.1334 -11.1334 -10.5110 -10.5110 -2.9095 -2.9095 -2.8892 -2.8892 -2.6290 -2.6290 -2.4944 -2.4944 -2.4878 -2.4878 -0.9439 -0.9439 2.0350 2.0350 2.2048 2.2048 2.5318 2.5318 2.5546 2.5546 2.7346 2.7346 5.2663 5.2663 8.1378 8.1378 10.1379 10.1379 10.3226 10.3226 k = 0.0307-0.0450-0.0888 ( 3361 PWs) bands (ev): -11.1289 -11.1289 -10.5094 -10.5094 -2.9089 -2.9089 -2.8883 -2.8883 -2.6277 -2.6277 -2.4947 -2.4947 -2.4874 -2.4874 -0.9395 -0.9395 2.0104 2.0104 2.1748 2.1748 2.5086 2.5086 2.5365 2.5365 2.7351 2.7351 5.3131 5.3131 8.1787 8.1787 10.0832 10.0832 10.3341 10.3341 k = 0.0369-0.0540-0.1065 ( 3363 PWs) bands (ev): -11.1234 -11.1234 -10.5075 -10.5075 -2.9082 -2.9082 -2.8873 -2.8873 -2.6260 -2.6260 -2.4950 -2.4950 -2.4870 -2.4870 -0.9343 -0.9343 1.9790 1.9790 2.1385 2.1385 2.4820 2.4820 2.5175 2.5175 2.7354 2.7354 5.3675 5.3675 8.2274 8.2274 10.0192 10.0192 10.3514 10.3514 k = 0.0430-0.0630-0.1243 ( 3363 PWs) bands (ev): -11.1170 -11.1170 -10.5052 -10.5052 -2.9073 -2.9073 -2.8861 -2.8861 -2.6240 -2.6240 -2.4955 -2.4955 -2.4864 -2.4864 -0.9282 -0.9282 1.9401 1.9401 2.0967 2.0967 2.4533 2.4533 2.4980 2.4980 2.7354 2.7354 5.4282 5.4282 8.2832 8.2832 9.9490 9.9490 10.3734 10.3734 k = 0.0492-0.0720-0.1420 ( 3359 PWs) bands (ev): -11.1096 -11.1096 -10.5027 -10.5027 -2.9064 -2.9064 -2.8846 -2.8846 -2.6218 -2.6218 -2.4960 -2.4960 -2.4857 -2.4857 -0.9211 -0.9211 1.8937 1.8937 2.0500 2.0500 2.4235 2.4235 2.4778 2.4778 2.7353 2.7353 5.4938 5.4938 8.3455 8.3455 9.8754 9.8754 10.3995 10.3995 k = 0.0553-0.0810-0.1598 ( 3363 PWs) bands (ev): -11.1013 -11.1013 -10.4999 -10.4999 -2.9054 -2.9054 -2.8830 -2.8830 -2.6193 -2.6193 -2.4966 -2.4966 -2.4850 -2.4850 -0.9133 -0.9133 1.8398 1.8398 1.9992 1.9992 2.3935 2.3935 2.4570 2.4570 2.7350 2.7350 5.5630 5.5630 8.4135 8.4135 9.8003 9.8003 10.4291 10.4291 k = 0.0615-0.0900-0.1775 ( 3363 PWs) bands (ev): -11.0921 -11.0921 -10.4968 -10.4968 -2.9044 -2.9044 -2.8812 -2.8812 -2.6166 -2.6166 -2.4973 -2.4973 -2.4841 -2.4841 -0.9046 -0.9046 1.7794 1.7794 1.9446 1.9446 2.3634 2.3634 2.4356 2.4356 2.7346 2.7346 5.6348 5.6348 8.4863 8.4863 9.7254 9.7254 10.4618 10.4618 k = 0.0676-0.0990-0.1953 ( 3365 PWs) bands (ev): -11.0821 -11.0821 -10.4934 -10.4934 -2.9033 -2.9033 -2.8792 -2.8792 -2.6137 -2.6137 -2.4980 -2.4980 -2.4831 -2.4831 -0.8951 -0.8951 1.7134 1.7134 1.8867 1.8867 2.3336 2.3336 2.4133 2.4133 2.7342 2.7342 5.7079 5.7079 8.5632 8.5632 9.6523 9.6523 10.4972 10.4972 k = 0.0738-0.1080-0.2130 ( 3367 PWs) bands (ev): -11.0712 -11.0712 -10.4898 -10.4898 -2.9022 -2.9022 -2.8771 -2.8771 -2.6106 -2.6106 -2.4987 -2.4987 -2.4820 -2.4820 -0.8849 -0.8849 1.6432 1.6432 1.8258 1.8258 2.3037 2.3037 2.3902 2.3902 2.7338 2.7338 5.7813 5.7813 8.6433 8.6433 9.5821 9.5821 10.5348 10.5348 k = 0.0799-0.1170-0.2308 ( 3367 PWs) bands (ev): -11.0594 -11.0594 -10.4860 -10.4860 -2.9010 -2.9010 -2.8747 -2.8747 -2.6074 -2.6074 -2.4995 -2.4995 -2.4808 -2.4808 -0.8741 -0.8741 1.5699 1.5699 1.7623 1.7623 2.2737 2.2737 2.3659 2.3659 2.7334 2.7334 5.8541 5.8541 8.7261 8.7261 9.5160 9.5160 10.5741 10.5741 k = 0.0861-0.1260-0.2485 ( 3371 PWs) bands (ev): -11.0469 -11.0469 -10.4820 -10.4820 -2.8999 -2.8999 -2.8723 -2.8723 -2.6041 -2.6041 -2.5003 -2.5003 -2.4795 -2.4795 -0.8627 -0.8627 1.4945 1.4945 1.6967 1.6967 2.2434 2.2434 2.3405 2.3405 2.7331 2.7331 5.9255 5.9255 8.8107 8.8107 9.4547 9.4547 10.6146 10.6146 k = 0.0922-0.1350-0.2663 ( 3371 PWs) bands (ev): -11.0337 -11.0337 -10.4778 -10.4778 -2.8987 -2.8987 -2.8697 -2.8697 -2.6006 -2.6006 -2.5010 -2.5010 -2.4780 -2.4780 -0.8509 -0.8509 1.4180 1.4180 1.6293 1.6293 2.2124 2.2124 2.3138 2.3138 2.7327 2.7327 5.9945 5.9945 8.8964 8.8964 9.3992 9.3992 10.6556 10.6556 k = 0.0984-0.1440-0.2840 ( 3373 PWs) bands (ev): -11.0197 -11.0197 -10.4735 -10.4735 -2.8976 -2.8976 -2.8669 -2.8669 -2.5971 -2.5971 -2.5018 -2.5018 -2.4765 -2.4765 -0.8386 -0.8386 1.3413 1.3413 1.5608 1.5608 2.1806 2.1806 2.2858 2.2858 2.7324 2.7324 6.0605 6.0605 8.9825 8.9825 9.3502 9.3502 10.6965 10.6965 k = 0.1045-0.1530-0.3018 ( 3367 PWs) bands (ev): -11.0051 -11.0051 -10.4691 -10.4691 -2.8964 -2.8964 -2.8640 -2.8640 -2.5935 -2.5935 -2.5025 -2.5025 -2.4748 -2.4748 -0.8261 -0.8261 1.2650 1.2650 1.4916 1.4916 2.1477 2.1477 2.2565 2.2565 2.7321 2.7321 6.1229 6.1229 9.0680 9.0680 9.3090 9.3090 10.7368 10.7368 k = 0.1107-0.1620-0.3195 ( 3359 PWs) bands (ev): -10.9899 -10.9899 -10.4646 -10.4646 -2.8952 -2.8952 -2.8610 -2.8610 -2.5899 -2.5899 -2.5031 -2.5031 -2.4730 -2.4730 -0.8135 -0.8135 1.1896 1.1896 1.4223 1.4223 2.1137 2.1137 2.2258 2.2258 2.7316 2.7316 6.1811 6.1811 9.1497 9.1497 9.2786 9.2786 10.7756 10.7756 k = 0.1168-0.1710-0.3373 ( 3357 PWs) bands (ev): -10.9740 -10.9740 -10.4601 -10.4601 -2.8940 -2.8940 -2.8580 -2.8580 -2.5864 -2.5864 -2.5036 -2.5036 -2.4712 -2.4712 -0.8008 -0.8008 1.1159 1.1159 1.3533 1.3533 2.0785 2.0785 2.1938 2.1938 2.7310 2.7310 6.2348 6.2348 9.2067 9.2067 9.2797 9.2797 10.8126 10.8126 k = 0.1230-0.1800-0.3550 ( 3347 PWs) bands (ev): -10.9577 -10.9577 -10.4555 -10.4555 -2.8928 -2.8928 -2.8548 -2.8548 -2.5829 -2.5829 -2.5040 -2.5040 -2.4692 -2.4692 -0.7884 -0.7884 1.0441 1.0441 1.2851 1.2851 2.0419 2.0419 2.1605 2.1605 2.7301 2.7301 6.2835 6.2835 9.2073 9.2073 9.3442 9.3442 10.8471 10.8471 k = 0.1291-0.1890-0.3728 ( 3337 PWs) bands (ev): -10.9408 -10.9408 -10.4509 -10.4509 -2.8917 -2.8917 -2.8516 -2.8516 -2.5795 -2.5795 -2.5043 -2.5043 -2.4672 -2.4672 -0.7763 -0.7763 0.9747 0.9747 1.2182 1.2182 2.0041 2.0041 2.1260 2.1260 2.7290 2.7290 6.3272 6.3272 9.1982 9.1982 9.4249 9.4249 10.8788 10.8788 k = 0.1353-0.1980-0.3905 ( 3343 PWs) bands (ev): -10.9236 -10.9236 -10.4464 -10.4464 -2.8907 -2.8907 -2.8485 -2.8485 -2.5764 -2.5764 -2.5045 -2.5045 -2.4653 -2.4653 -0.7649 -0.7649 0.9081 0.9081 1.1528 1.1528 1.9649 1.9649 2.0904 2.0904 2.7274 2.7274 6.3657 6.3657 9.1938 9.1938 9.5071 9.5071 10.9075 10.9075 k = 0.1414-0.2070-0.4083 ( 3347 PWs) bands (ev): -10.9059 -10.9059 -10.4419 -10.4419 -2.8897 -2.8897 -2.8453 -2.8453 -2.5734 -2.5734 -2.5045 -2.5045 -2.4633 -2.4633 -0.7542 -0.7542 0.8445 0.8445 1.0894 1.0894 1.9243 1.9243 2.0538 2.0538 2.7253 2.7253 6.3990 6.3990 9.1958 9.1958 9.5888 9.5888 10.9331 10.9331 k = 0.1476-0.2160-0.4260 ( 3345 PWs) bands (ev): -10.8879 -10.8879 -10.4376 -10.4376 -2.8887 -2.8887 -2.8421 -2.8421 -2.5707 -2.5707 -2.5042 -2.5042 -2.4612 -2.4612 -0.7445 -0.7445 0.7842 0.7842 1.0285 1.0285 1.8826 1.8826 2.0164 2.0164 2.7226 2.7226 6.4274 6.4274 9.2042 9.2042 9.6693 9.6693 10.9555 10.9555 k = 0.1537-0.2250-0.4438 ( 3343 PWs) bands (ev): -10.8697 -10.8697 -10.4333 -10.4333 -2.8877 -2.8877 -2.8390 -2.8390 -2.5682 -2.5682 -2.5037 -2.5037 -2.4592 -2.4592 -0.7360 -0.7360 0.7273 0.7273 0.9703 0.9703 1.8397 1.8397 1.9782 1.9782 2.7192 2.7192 6.4512 6.4512 9.2185 9.2185 9.7484 9.7484 10.9751 10.9751 k = 0.1598-0.2340-0.4615 ( 3341 PWs) bands (ev): -10.8512 -10.8512 -10.4293 -10.4293 -2.8868 -2.8868 -2.8359 -2.8359 -2.5659 -2.5659 -2.5030 -2.5030 -2.4571 -2.4571 -0.7290 -0.7290 0.6741 0.6741 0.9153 0.9153 1.7956 1.7956 1.9397 1.9397 2.7151 2.7151 6.4705 6.4705 9.2384 9.2384 9.8258 9.8258 10.9920 10.9920 k = 0.1660-0.2430-0.4793 ( 3341 PWs) bands (ev): -10.8326 -10.8326 -10.4254 -10.4254 -2.8859 -2.8859 -2.8329 -2.8329 -2.5639 -2.5639 -2.5020 -2.5020 -2.4552 -2.4552 -0.7236 -0.7236 0.6246 0.6246 0.8637 0.8637 1.7505 1.7505 1.9010 1.9010 2.7101 2.7101 6.4859 6.4859 9.2630 9.2630 9.9014 9.9014 11.0066 11.0066 k = 0.1721-0.2520-0.4970 ( 3336 PWs) bands (ev): -10.8138 -10.8138 -10.4217 -10.4217 -2.8850 -2.8850 -2.8299 -2.8299 -2.5621 -2.5621 -2.5008 -2.5008 -2.4532 -2.4532 -0.7199 -0.7199 0.5786 0.5786 0.8158 0.8158 1.7045 1.7045 1.8624 1.8624 2.7041 2.7041 6.4978 6.4978 9.2916 9.2916 9.9750 9.9750 11.0192 11.0192 k = 0.1783-0.2610-0.5148 ( 3336 PWs) bands (ev): -10.7951 -10.7951 -10.4183 -10.4183 -2.8841 -2.8841 -2.8271 -2.8271 -2.5605 -2.5605 -2.4994 -2.4994 -2.4514 -2.4514 -0.7182 -0.7182 0.5363 0.5363 0.7719 0.7719 1.6576 1.6576 1.8243 1.8243 2.6972 2.6972 6.5065 6.5065 9.3234 9.3234 10.0464 10.0464 11.0301 11.0301 k = 0.1844-0.2701-0.5325 ( 3338 PWs) bands (ev): -10.7763 -10.7763 -10.4152 -10.4152 -2.8833 -2.8833 -2.8245 -2.8245 -2.5592 -2.5592 -2.4978 -2.4978 -2.4497 -2.4497 -0.7184 -0.7184 0.4973 0.4973 0.7322 0.7322 1.6098 1.6098 1.7872 1.7872 2.6892 2.6892 6.5126 6.5126 9.3576 9.3576 10.1154 10.1154 11.0396 11.0396 k = 0.1906-0.2791-0.5503 ( 3338 PWs) bands (ev): -10.7576 -10.7576 -10.4123 -10.4123 -2.8824 -2.8824 -2.8220 -2.8220 -2.5581 -2.5581 -2.4960 -2.4960 -2.4481 -2.4481 -0.7205 -0.7205 0.4616 0.4616 0.6967 0.6967 1.5613 1.5613 1.7513 1.7513 2.6801 2.6801 6.5163 6.5163 9.3933 9.3933 10.1818 10.1818 11.0481 11.0481 k = 0.1967-0.2881-0.5680 ( 3332 PWs) bands (ev): -10.7391 -10.7391 -10.4098 -10.4098 -2.8815 -2.8815 -2.8197 -2.8197 -2.5570 -2.5570 -2.4941 -2.4941 -2.4466 -2.4466 -0.7244 -0.7244 0.4290 0.4290 0.6654 0.6654 1.5121 1.5121 1.7173 1.7173 2.6699 2.6699 6.5182 6.5182 9.4295 9.4295 10.2454 10.2454 11.0558 11.0558 k = 0.2029-0.2971-0.5858 ( 3330 PWs) bands (ev): -10.7207 -10.7207 -10.4076 -10.4076 -2.8806 -2.8806 -2.8176 -2.8176 -2.5560 -2.5560 -2.4921 -2.4921 -2.4452 -2.4452 -0.7300 -0.7300 0.3994 0.3994 0.6381 0.6381 1.4622 1.4622 1.6858 1.6858 2.6584 2.6584 6.5184 6.5184 9.4656 9.4656 10.3059 10.3059 11.0630 11.0630 k = 0.2090-0.3061-0.6035 ( 3330 PWs) bands (ev): -10.7026 -10.7026 -10.4058 -10.4058 -2.8796 -2.8796 -2.8157 -2.8157 -2.5552 -2.5552 -2.4901 -2.4901 -2.4441 -2.4441 -0.7371 -0.7371 0.3727 0.3727 0.6144 0.6144 1.4117 1.4117 1.6571 1.6571 2.6458 2.6458 6.5172 6.5172 9.5008 9.5008 10.3631 10.3631 11.0699 11.0699 k = 0.2152-0.3151-0.6213 ( 3330 PWs) bands (ev): -10.6848 -10.6848 -10.4043 -10.4043 -2.8786 -2.8786 -2.8140 -2.8140 -2.5543 -2.5543 -2.4881 -2.4881 -2.4432 -2.4432 -0.7454 -0.7454 0.3489 0.3489 0.5939 0.5939 1.3606 1.3606 1.6319 1.6319 2.6319 2.6319 6.5150 6.5150 9.5341 9.5341 10.4166 10.4166 11.0770 11.0770 k = 0.2213-0.3241-0.6390 ( 3332 PWs) bands (ev): -10.6674 -10.6674 -10.4032 -10.4032 -2.8776 -2.8776 -2.8126 -2.8126 -2.5535 -2.5535 -2.4861 -2.4861 -2.4424 -2.4424 -0.7548 -0.7548 0.3278 0.3278 0.5761 0.5761 1.3089 1.3089 1.6108 1.6108 2.6168 2.6168 6.5118 6.5118 9.5650 9.5650 10.4661 10.4661 11.0843 11.0843 k = 0.2275-0.3331-0.6568 ( 3340 PWs) bands (ev): -10.6503 -10.6503 -10.4026 -10.4026 -2.8764 -2.8764 -2.8115 -2.8115 -2.5526 -2.5526 -2.4842 -2.4842 -2.4419 -2.4419 -0.7649 -0.7649 0.3096 0.3096 0.5605 0.5605 1.2568 1.2568 1.5941 1.5941 2.6005 2.6005 6.5079 6.5079 9.5929 9.5929 10.5111 10.5111 11.0924 11.0924 k = 0.2336-0.3421-0.6745 ( 3340 PWs) bands (ev): -10.6337 -10.6337 -10.4023 -10.4023 -2.8752 -2.8752 -2.8105 -2.8105 -2.5517 -2.5517 -2.4823 -2.4823 -2.4416 -2.4416 -0.7755 -0.7755 0.2941 0.2941 0.5467 0.5467 1.2044 1.2044 1.5822 1.5822 2.5829 2.5829 6.5034 6.5034 9.6172 9.6172 10.5511 10.5511 11.1015 11.1015 k = 0.2398-0.3511-0.6923 ( 3334 PWs) bands (ev): -10.6176 -10.6176 -10.4024 -10.4024 -2.8737 -2.8737 -2.8098 -2.8098 -2.5507 -2.5507 -2.4805 -2.4805 -2.4414 -2.4414 -0.7864 -0.7864 0.2812 0.2812 0.5345 0.5345 1.1516 1.1516 1.5755 1.5755 2.5643 2.5643 6.4983 6.4983 9.6376 9.6376 10.5856 10.5856 11.1121 11.1121 k = 0.2459-0.3601-0.7100 ( 3336 PWs) bands (ev): -10.6020 -10.6020 -10.4030 -10.4030 -2.8723 -2.8723 -2.8094 -2.8094 -2.5496 -2.5496 -2.4789 -2.4789 -2.4415 -2.4415 -0.7973 -0.7973 0.2707 0.2707 0.5237 0.5237 1.0986 1.0986 1.5739 1.5739 2.5445 2.5445 6.4927 6.4927 9.6539 9.6539 10.6140 10.6140 11.1247 11.1247 k = 0.2521-0.3691-0.7278 ( 3336 PWs) bands (ev): -10.5870 -10.5870 -10.4040 -10.4040 -2.8706 -2.8706 -2.8092 -2.8092 -2.5485 -2.5485 -2.4775 -2.4775 -2.4417 -2.4417 -0.8081 -0.8081 0.2624 0.2624 0.5146 0.5146 1.0456 1.0456 1.5776 1.5776 2.5237 2.5237 6.4866 6.4866 9.6659 9.6659 10.6356 10.6356 11.1395 11.1395 k = 0.2582-0.3781-0.7455 ( 3340 PWs) bands (ev): -10.5726 -10.5726 -10.4054 -10.4054 -2.8689 -2.8689 -2.8093 -2.8093 -2.5473 -2.5473 -2.4762 -2.4762 -2.4422 -2.4422 -0.8187 -0.8187 0.2559 0.2559 0.5075 0.5075 0.9926 0.9926 1.5864 1.5864 2.5019 2.5019 6.4800 6.4800 9.6737 9.6737 10.6501 10.6501 11.1569 11.1569 k = 0.2644-0.3871-0.7633 ( 3344 PWs) bands (ev): -10.5588 -10.5588 -10.4073 -10.4073 -2.8671 -2.8671 -2.8095 -2.8095 -2.5461 -2.5461 -2.4751 -2.4751 -2.4428 -2.4428 -0.8291 -0.8291 0.2507 0.2507 0.5030 0.5030 0.9398 0.9398 1.6001 1.6001 2.4791 2.4791 6.4729 6.4729 9.6777 9.6777 10.6570 10.6570 11.1768 11.1768 k = 0.2705-0.3961-0.7810 ( 3344 PWs) bands (ev): -10.5457 -10.5457 -10.4095 -10.4095 -2.8651 -2.8651 -2.8101 -2.8101 -2.5447 -2.5447 -2.4741 -2.4741 -2.4435 -2.4435 -0.8390 -0.8390 0.2462 0.2462 0.5016 0.5016 0.8875 0.8875 1.6182 1.6182 2.4556 2.4556 6.4653 6.4653 9.6780 9.6780 10.6563 10.6563 11.1992 11.1992 k = 0.2767-0.4051-0.7988 ( 3348 PWs) bands (ev): -10.5333 -10.5333 -10.4121 -10.4121 -2.8630 -2.8630 -2.8108 -2.8108 -2.5433 -2.5433 -2.4733 -2.4733 -2.4444 -2.4444 -0.8486 -0.8486 0.2421 0.2421 0.5040 0.5040 0.8359 0.8359 1.6404 1.6404 2.4313 2.4313 6.4571 6.4571 9.6753 9.6753 10.6480 10.6480 11.2235 11.2235 k = 0.2828-0.4141-0.8165 ( 3344 PWs) bands (ev): -10.5216 -10.5216 -10.4151 -10.4151 -2.8607 -2.8607 -2.8117 -2.8117 -2.5418 -2.5418 -2.4726 -2.4726 -2.4454 -2.4454 -0.8579 -0.8579 0.2380 0.2380 0.5105 0.5105 0.7854 0.7854 1.6662 1.6662 2.4064 2.4064 6.4482 6.4482 9.6700 9.6700 10.6325 10.6325 11.2493 11.2493 k = 0.2890-0.4231-0.8343 ( 3350 PWs) bands (ev): -10.5106 -10.5106 -10.4185 -10.4185 -2.8585 -2.8585 -2.8128 -2.8128 -2.5403 -2.5403 -2.4722 -2.4722 -2.4465 -2.4465 -0.8669 -0.8669 0.2339 0.2339 0.5206 0.5206 0.7369 0.7369 1.6952 1.6952 2.3810 2.3810 6.4385 6.4385 9.6628 9.6628 10.6100 10.6100 11.2757 11.2757 k = 0.2951-0.4321-0.8520 ( 3352 PWs) bands (ev): -10.5003 -10.5003 -10.4223 -10.4223 -2.8562 -2.8562 -2.8140 -2.8140 -2.5387 -2.5387 -2.4719 -2.4719 -2.4477 -2.4477 -0.8758 -0.8758 0.2299 0.2299 0.5328 0.5328 0.6924 0.6924 1.7268 1.7268 2.3553 2.3553 6.4280 6.4280 9.6544 9.6544 10.5809 10.5809 11.3022 11.3022 k = 0.3012-0.4411-0.8698 ( 3348 PWs) bands (ev): -10.4907 -10.4907 -10.4263 -10.4263 -2.8539 -2.8539 -2.8153 -2.8153 -2.5372 -2.5372 -2.4717 -2.4717 -2.4488 -2.4488 -0.8846 -0.8846 0.2264 0.2264 0.5412 0.5412 0.6578 0.6578 1.7608 1.7608 2.3293 2.3293 6.4164 6.4164 9.6453 9.6453 10.5456 10.5456 11.3280 11.3280 k = 0.3074-0.4501-0.8875 ( 3348 PWs) bands (ev): -10.4818 -10.4818 -10.4307 -10.4307 -2.8517 -2.8517 -2.8166 -2.8166 -2.5357 -2.5357 -2.4716 -2.4716 -2.4500 -2.4500 -0.8934 -0.8934 0.2236 0.2236 0.5326 0.5326 0.6464 0.6464 1.7965 1.7965 2.3034 2.3034 6.4037 6.4037 9.6362 9.6362 10.5045 10.5045 11.3525 11.3525 k = 0.3135-0.4591-0.9053 ( 3342 PWs) bands (ev): -10.4737 -10.4737 -10.4354 -10.4354 -2.8495 -2.8495 -2.8179 -2.8179 -2.5343 -2.5343 -2.4716 -2.4716 -2.4510 -2.4510 -0.9024 -0.9024 0.2218 0.2218 0.5036 0.5036 0.6616 0.6616 1.8335 1.8335 2.2775 2.2775 6.3898 6.3898 9.6277 9.6277 10.4578 10.4578 11.3750 11.3750 k = 0.3197-0.4681-0.9230 ( 3348 PWs) bands (ev): -10.4662 -10.4662 -10.4403 -10.4403 -2.8477 -2.8477 -2.8193 -2.8193 -2.5332 -2.5332 -2.4717 -2.4717 -2.4521 -2.4521 -0.9117 -0.9117 0.2208 0.2208 0.4666 0.4666 0.6914 0.6914 1.8715 1.8715 2.2521 2.2521 6.3744 6.3744 9.6203 9.6203 10.4060 10.4060 11.3948 11.3948 k = 0.3258-0.4771-0.9408 ( 3348 PWs) bands (ev): -10.4595 -10.4595 -10.4455 -10.4455 -2.8462 -2.8462 -2.8203 -2.8203 -2.5322 -2.5322 -2.4717 -2.4717 -2.4529 -2.4529 -0.9213 -0.9213 0.2199 0.2199 0.4295 0.4295 0.7286 0.7286 1.9099 1.9099 2.2273 2.2273 6.3574 6.3574 9.6147 9.6147 10.3492 10.3492 11.4114 11.4114 k = 0.3320-0.4861-0.9585 ( 3348 PWs) bands (ev): -10.4534 -10.4534 -10.4509 -10.4509 -2.8452 -2.8452 -2.8211 -2.8211 -2.5316 -2.5316 -2.4717 -2.4717 -2.4537 -2.4537 -0.9313 -0.9313 0.2171 0.2171 0.3968 0.3968 0.7707 0.7707 1.9483 1.9483 2.2036 2.2036 6.3387 6.3387 9.6113 9.6113 10.2879 10.2879 11.4243 11.4243 k = 0.3381-0.4951-0.9763 ( 3350 PWs) bands (ev): -10.4565 -10.4565 -10.4479 -10.4479 -2.8448 -2.8448 -2.8214 -2.8214 -2.5313 -2.5313 -2.4715 -2.4715 -2.4543 -2.4543 -0.9418 -0.9418 0.2091 0.2091 0.3733 0.3733 0.8164 0.8164 1.9858 1.9858 2.1817 2.1817 6.3181 6.3181 9.6105 9.6105 10.2222 10.2222 11.4330 11.4330 k = 0.3443-0.5041-0.9940 ( 3350 PWs) bands (ev): -10.4622 -10.4622 -10.4431 -10.4431 -2.8450 -2.8450 -2.8211 -2.8211 -2.5315 -2.5315 -2.4711 -2.4711 -2.4548 -2.4548 -0.9528 -0.9528 0.1924 0.1924 0.3629 0.3629 0.8649 0.8649 2.0211 2.0211 2.1631 2.1631 6.2955 6.2955 9.6128 9.6128 10.1525 10.1525 11.4372 11.4372 k = 0.6557-0.3496-0.8992 ( 3350 PWs) bands (ev): -10.4622 -10.4622 -10.4431 -10.4431 -2.8450 -2.8450 -2.8211 -2.8211 -2.5315 -2.5315 -2.4711 -2.4711 -2.4548 -2.4548 -0.9528 -0.9528 0.1924 0.1924 0.3629 0.3629 0.8649 0.8649 2.0211 2.0211 2.1631 2.1631 6.2955 6.2955 9.6128 9.6128 10.1525 10.1525 11.4372 11.4372 k = 0.6495-0.3295-0.8992 ( 3352 PWs) bands (ev): -10.4681 -10.4681 -10.4388 -10.4388 -2.8460 -2.8460 -2.8204 -2.8204 -2.5322 -2.5322 -2.4705 -2.4705 -2.4550 -2.4550 -0.9644 -0.9644 0.1662 0.1662 0.3663 0.3663 0.9162 0.9162 2.0506 2.0506 2.1514 2.1514 6.2703 6.2703 9.6186 9.6186 10.0781 10.0781 11.4366 11.4366 k = 0.6433-0.3093-0.8992 ( 3344 PWs) bands (ev): -10.4741 -10.4741 -10.4351 -10.4351 -2.8474 -2.8474 -2.8193 -2.8193 -2.5334 -2.5334 -2.4697 -2.4697 -2.4549 -2.4549 -0.9764 -0.9764 0.1339 0.1339 0.3810 0.3810 0.9691 0.9691 2.0657 2.0657 2.1553 2.1553 6.2428 6.2428 9.6280 9.6280 10.0001 10.0001 11.4311 11.4311 k = 0.6370-0.2892-0.8992 ( 3348 PWs) bands (ev): -10.4801 -10.4801 -10.4319 -10.4319 -2.8493 -2.8493 -2.8179 -2.8179 -2.5351 -2.5351 -2.4687 -2.4687 -2.4546 -2.4546 -0.9887 -0.9887 0.0985 0.0985 0.4037 0.4037 1.0229 1.0229 2.0640 2.0640 2.1774 2.1774 6.2129 6.2129 9.6413 9.6413 9.9189 9.9189 11.4207 11.4207 k = 0.6308-0.2690-0.8992 ( 3346 PWs) bands (ev): -10.4862 -10.4862 -10.4293 -10.4293 -2.8515 -2.8515 -2.8164 -2.8164 -2.5373 -2.5373 -2.4676 -2.4676 -2.4540 -2.4540 -1.0013 -1.0013 0.0620 0.0620 0.4326 0.4326 1.0769 1.0769 2.0548 2.0548 2.2085 2.2085 6.1804 6.1804 9.6583 9.6583 9.8351 9.8351 11.4057 11.4057 k = 0.6246-0.2488-0.8992 ( 3348 PWs) bands (ev): -10.4922 -10.4922 -10.4271 -10.4271 -2.8539 -2.8539 -2.8149 -2.8149 -2.5398 -2.5398 -2.4665 -2.4665 -2.4530 -2.4530 -1.0141 -1.0141 0.0254 0.0254 0.4663 0.4663 1.1303 1.1303 2.0449 2.0449 2.2424 2.2424 6.1455 6.1455 9.6773 9.6773 9.7509 9.7509 11.3863 11.3863 k = 0.6183-0.2287-0.8992 ( 3348 PWs) bands (ev): -10.4982 -10.4982 -10.4253 -10.4253 -2.8564 -2.8564 -2.8134 -2.8134 -2.5427 -2.5427 -2.4655 -2.4655 -2.4516 -2.4516 -1.0269 -1.0269 -0.0107 -0.0107 0.5041 0.5041 1.1822 1.1822 2.0369 2.0369 2.2767 2.2767 6.1081 6.1081 9.6505 9.6505 9.7144 9.7144 11.3628 11.3628 k = 0.6121-0.2085-0.8992 ( 3352 PWs) bands (ev): -10.5041 -10.5041 -10.4240 -10.4240 -2.8590 -2.8590 -2.8120 -2.8120 -2.5458 -2.5458 -2.4646 -2.4646 -2.4499 -2.4499 -1.0396 -1.0396 -0.0458 -0.0458 0.5453 0.5453 1.2318 1.2318 2.0322 2.0322 2.3106 2.3106 6.0682 6.0682 9.5632 9.5632 9.7408 9.7408 11.3352 11.3352 k = 0.6059-0.1883-0.8992 ( 3346 PWs) bands (ev): -10.5099 -10.5099 -10.4230 -10.4230 -2.8616 -2.8616 -2.8106 -2.8106 -2.5491 -2.5491 -2.4637 -2.4637 -2.4479 -2.4479 -1.0521 -1.0521 -0.0797 -0.0797 0.5892 0.5892 1.2780 1.2780 2.0318 2.0318 2.3438 2.3438 6.0262 6.0262 9.4714 9.4714 9.7743 9.7743 11.2982 11.2982 k = 0.5997-0.1682-0.8992 ( 3346 PWs) bands (ev): -10.5156 -10.5156 -10.4223 -10.4223 -2.8642 -2.8642 -2.8094 -2.8094 -2.5525 -2.5525 -2.4630 -2.4630 -2.4456 -2.4456 -1.0644 -1.0644 -0.1122 -0.1122 0.6354 0.6354 1.3201 1.3201 2.0363 2.0363 2.3759 2.3759 5.9822 5.9822 9.3783 9.3783 9.8119 9.8119 11.2214 11.2214 k = 0.5934-0.1480-0.8992 ( 3344 PWs) bands (ev): -10.5211 -10.5211 -10.4218 -10.4218 -2.8668 -2.8668 -2.8082 -2.8082 -2.5560 -2.5560 -2.4623 -2.4623 -2.4432 -2.4432 -1.0763 -1.0763 -0.1433 -0.1433 0.6833 0.6833 1.3572 1.3572 2.0463 2.0463 2.4071 2.4071 5.9364 5.9364 9.2850 9.2850 9.8530 9.8530 11.1262 11.1262 k = 0.5872-0.1278-0.8992 ( 3346 PWs) bands (ev): -10.5264 -10.5264 -10.4216 -10.4216 -2.8694 -2.8694 -2.8072 -2.8072 -2.5594 -2.5594 -2.4617 -2.4617 -2.4407 -2.4407 -1.0877 -1.0877 -0.1727 -0.1727 0.7322 0.7322 1.3888 1.3888 2.0617 2.0617 2.4371 2.4371 5.8893 5.8893 9.1921 9.1921 9.8968 9.8968 11.0330 11.0330 k = 0.5810-0.1077-0.8992 ( 3346 PWs) bands (ev): -10.5314 -10.5314 -10.4216 -10.4216 -2.8719 -2.8719 -2.8062 -2.8062 -2.5629 -2.5629 -2.4611 -2.4611 -2.4382 -2.4382 -1.0985 -1.0985 -0.2005 -0.2005 0.7814 0.7814 1.4149 1.4149 2.0823 2.0823 2.4660 2.4660 5.8413 5.8413 9.1004 9.1004 9.9426 9.9426 10.9448 10.9448 k = 0.5747-0.0875-0.8992 ( 3354 PWs) bands (ev): -10.5362 -10.5362 -10.4218 -10.4218 -2.8744 -2.8744 -2.8054 -2.8054 -2.5662 -2.5662 -2.4606 -2.4606 -2.4357 -2.4357 -1.1088 -1.1088 -0.2264 -0.2264 0.8305 0.8305 1.4360 1.4360 2.1072 2.1072 2.4938 2.4938 5.7928 5.7928 9.0108 9.0108 9.9896 9.9896 10.8631 10.8631 k = 0.5685-0.0674-0.8992 ( 3348 PWs) bands (ev): -10.5407 -10.5407 -10.4221 -10.4221 -2.8767 -2.8767 -2.8047 -2.8047 -2.5694 -2.5694 -2.4601 -2.4601 -2.4333 -2.4333 -1.1184 -1.1184 -0.2506 -0.2506 0.8786 0.8786 1.4525 1.4525 2.1352 2.1352 2.5206 2.5206 5.7444 5.7444 8.9239 8.9239 10.0363 10.0363 10.7893 10.7893 k = 0.5623-0.0472-0.8992 ( 3354 PWs) bands (ev): -10.5449 -10.5449 -10.4225 -10.4225 -2.8789 -2.8789 -2.8041 -2.8041 -2.5724 -2.5724 -2.4596 -2.4596 -2.4310 -2.4310 -1.1273 -1.1273 -0.2728 -0.2728 0.9250 0.9250 1.4655 1.4655 2.1650 2.1650 2.5463 2.5463 5.6968 5.6968 8.8408 8.8408 10.0812 10.0812 10.7245 10.7245 k = 0.5561-0.0270-0.8992 ( 3352 PWs) bands (ev): -10.5488 -10.5488 -10.4229 -10.4229 -2.8810 -2.8810 -2.8035 -2.8035 -2.5752 -2.5752 -2.4591 -2.4591 -2.4288 -2.4288 -1.1354 -1.1354 -0.2930 -0.2930 0.9689 0.9689 1.4758 1.4758 2.1953 2.1953 2.5710 2.5710 5.6507 5.6507 8.7622 8.7622 10.1221 10.1221 10.6705 10.6705 k = 0.5498-0.0069-0.8992 ( 3354 PWs) bands (ev): -10.5523 -10.5523 -10.4234 -10.4234 -2.8829 -2.8829 -2.8031 -2.8031 -2.5777 -2.5777 -2.4587 -2.4587 -2.4268 -2.4268 -1.1428 -1.1428 -0.3113 -0.3113 1.0098 1.0098 1.4843 1.4843 2.2248 2.2248 2.5945 2.5945 5.6067 5.6067 8.6889 8.6889 10.1565 10.1565 10.6289 10.6289 k = 0.5436 0.0133-0.8992 ( 3348 PWs) bands (ev): -10.5554 -10.5554 -10.4238 -10.4238 -2.8846 -2.8846 -2.8027 -2.8027 -2.5800 -2.5800 -2.4583 -2.4583 -2.4249 -2.4249 -1.1493 -1.1493 -0.3275 -0.3275 1.0468 1.0468 1.4916 1.4916 2.2523 2.2523 2.6166 2.6166 5.5656 5.5656 8.6219 8.6219 10.1816 10.1816 10.6017 10.6017 k = 0.5374 0.0335-0.8992 ( 3350 PWs) bands (ev): -10.5582 -10.5582 -10.4243 -10.4243 -2.8861 -2.8861 -2.8024 -2.8024 -2.5820 -2.5820 -2.4579 -2.4579 -2.4233 -2.4233 -1.1550 -1.1550 -0.3416 -0.3416 1.0794 1.0794 1.4982 1.4982 2.2771 2.2771 2.6371 2.6371 5.5281 5.5281 8.5618 8.5618 10.1959 10.1959 10.5892 10.5892 k = 0.5311 0.0536-0.8992 ( 3344 PWs) bands (ev): -10.5605 -10.5605 -10.4247 -10.4247 -2.8874 -2.8874 -2.8021 -2.8021 -2.5837 -2.5837 -2.4576 -2.4576 -2.4219 -2.4219 -1.1599 -1.1599 -0.3536 -0.3536 1.1071 1.1071 1.5044 1.5044 2.2986 2.2986 2.6556 2.6556 5.4949 5.4949 8.5096 8.5096 10.2001 10.2001 10.5896 10.5896 k = 0.5249 0.0738-0.8992 ( 3350 PWs) bands (ev): -10.5625 -10.5625 -10.4251 -10.4251 -2.8886 -2.8886 -2.8019 -2.8019 -2.5852 -2.5852 -2.4573 -2.4573 -2.4208 -2.4208 -1.1639 -1.1639 -0.3635 -0.3635 1.1298 1.1298 1.5101 1.5101 2.3164 2.3164 2.6716 2.6716 5.4667 5.4667 8.4658 8.4658 10.1973 10.1973 10.5984 10.5984 k = 0.5187 0.0940-0.8992 ( 3352 PWs) bands (ev): -10.5640 -10.5640 -10.4254 -10.4254 -2.8894 -2.8894 -2.8018 -2.8018 -2.5863 -2.5863 -2.4571 -2.4571 -2.4199 -2.4199 -1.1670 -1.1670 -0.3712 -0.3712 1.1473 1.1473 1.5150 1.5150 2.3303 2.3303 2.6847 2.6847 5.4441 5.4441 8.4311 8.4311 10.1912 10.1912 10.6107 10.6107 k = 0.5125 0.1141-0.8992 ( 3348 PWs) bands (ev): -10.5651 -10.5651 -10.4256 -10.4256 -2.8901 -2.8901 -2.8017 -2.8017 -2.5871 -2.5871 -2.4569 -2.4569 -2.4192 -2.4192 -1.1692 -1.1692 -0.3767 -0.3767 1.1596 1.1596 1.5190 1.5190 2.3402 2.3402 2.6945 2.6945 5.4276 5.4276 8.4060 8.4060 10.1850 10.1850 10.6224 10.6224 k = 0.5062 0.1343-0.8992 ( 3352 PWs) bands (ev): -10.5658 -10.5658 -10.4258 -10.4258 -2.8905 -2.8905 -2.8016 -2.8016 -2.5876 -2.5876 -2.4569 -2.4569 -2.4188 -2.4188 -1.1705 -1.1705 -0.3800 -0.3800 1.1669 1.1669 1.5215 1.5215 2.3461 2.3461 2.7005 2.7005 5.4175 5.4175 8.3907 8.3907 10.1804 10.1804 10.6306 10.6306 k = 0.5000 0.1545-0.8992 ( 3346 PWs) bands (ev): -10.5660 -10.5660 -10.4258 -10.4258 -2.8905 -2.8905 -2.8016 -2.8016 -2.5877 -2.5877 -2.4568 -2.4568 -2.4187 -2.4187 -1.1710 -1.1710 -0.3811 -0.3811 1.1694 1.1694 1.5224 1.5224 2.3481 2.3481 2.7025 2.7025 5.4141 5.4141 8.3856 8.3856 10.1788 10.1788 10.6335 10.6335 k = 0.5000 0.1545-0.8992 ( 3346 PWs) bands (ev): -10.5660 -10.5660 -10.4258 -10.4258 -2.8905 -2.8905 -2.8016 -2.8016 -2.5877 -2.5877 -2.4568 -2.4568 -2.4187 -2.4187 -1.1710 -1.1710 -0.3811 -0.3811 1.1694 1.1694 1.5224 1.5224 2.3481 2.3481 2.7025 2.7025 5.4141 5.4141 8.3856 8.3856 10.1788 10.1788 10.6335 10.6335 k = 0.5173 0.1598-0.8886 ( 3352 PWs) bands (ev): -10.5658 -10.5658 -10.4262 -10.4262 -2.8905 -2.8905 -2.8017 -2.8017 -2.5878 -2.5878 -2.4569 -2.4569 -2.4188 -2.4188 -1.1704 -1.1704 -0.3796 -0.3796 1.1697 1.1697 1.5220 1.5220 2.3463 2.3463 2.7000 2.7000 5.4161 5.4161 8.3898 8.3898 10.1808 10.1808 10.6352 10.6352 k = 0.5346 0.1651-0.8781 ( 3354 PWs) bands (ev): -10.5651 -10.5651 -10.4272 -10.4272 -2.8906 -2.8906 -2.8019 -2.8019 -2.5879 -2.5879 -2.4570 -2.4570 -2.4190 -2.4190 -1.1689 -1.1689 -0.3750 -0.3750 1.1708 1.1708 1.5206 1.5206 2.3410 2.3410 2.6926 2.6926 5.4220 5.4220 8.4024 8.4024 10.1868 10.1868 10.6403 10.6403 k = 0.5519 0.1705-0.8676 ( 3361 PWs) bands (ev): -10.5640 -10.5640 -10.4289 -10.4289 -2.8906 -2.8906 -2.8022 -2.8022 -2.5880 -2.5880 -2.4571 -2.4571 -2.4194 -2.4194 -1.1662 -1.1662 -0.3674 -0.3674 1.1725 1.1725 1.5186 1.5186 2.3320 2.3320 2.6806 2.6806 5.4317 5.4317 8.4230 8.4230 10.1969 10.1969 10.6488 10.6488 k = 0.5692 0.1758-0.8570 ( 3358 PWs) bands (ev): -10.5625 -10.5625 -10.4313 -10.4313 -2.8905 -2.8905 -2.8026 -2.8026 -2.5882 -2.5882 -2.4572 -2.4572 -2.4198 -2.4198 -1.1626 -1.1626 -0.3569 -0.3569 1.1749 1.1749 1.5158 1.5158 2.3192 2.3192 2.6645 2.6645 5.4453 5.4453 8.4513 8.4513 10.2109 10.2109 10.6605 10.6605 k = 0.5865 0.1812-0.8465 ( 3359 PWs) bands (ev): -10.5606 -10.5606 -10.4343 -10.4343 -2.8905 -2.8905 -2.8031 -2.8031 -2.5884 -2.5884 -2.4575 -2.4575 -2.4204 -2.4204 -1.1578 -1.1578 -0.3437 -0.3437 1.1779 1.1779 1.5125 1.5125 2.3023 2.3023 2.6448 2.6448 5.4625 5.4625 8.4868 8.4868 10.2287 10.2287 10.6749 10.6749 k = 0.6038 0.1865-0.8359 ( 3356 PWs) bands (ev): -10.5583 -10.5583 -10.4379 -10.4379 -2.8904 -2.8904 -2.8036 -2.8036 -2.5886 -2.5886 -2.4577 -2.4577 -2.4211 -2.4211 -1.1520 -1.1520 -0.3279 -0.3279 1.1813 1.1813 1.5090 1.5090 2.2812 2.2812 2.6222 2.6222 5.4831 5.4831 8.5287 8.5287 10.2504 10.2504 10.6915 10.6915 k = 0.6211 0.1919-0.8254 ( 3353 PWs) bands (ev): -10.5556 -10.5556 -10.4422 -10.4422 -2.8903 -2.8903 -2.8043 -2.8043 -2.5888 -2.5888 -2.4579 -2.4579 -2.4218 -2.4218 -1.1451 -1.1451 -0.3098 -0.3098 1.1851 1.1851 1.5054 1.5054 2.2556 2.2556 2.5977 2.5977 5.5070 5.5070 8.5763 8.5763 10.2758 10.2758 10.7066 10.7066 k = 0.6384 0.1972-0.8149 ( 3347 PWs) bands (ev): -10.5525 -10.5525 -10.4470 -10.4470 -2.8902 -2.8902 -2.8050 -2.8050 -2.5891 -2.5891 -2.4582 -2.4582 -2.4226 -2.4226 -1.1372 -1.1372 -0.2896 -0.2896 1.1893 1.1893 1.5019 1.5019 2.2253 2.2253 2.5720 2.5720 5.5339 5.5339 8.6285 8.6285 10.3048 10.3048 10.7014 10.7014 k = 0.6557 0.2026-0.8043 ( 3349 PWs) bands (ev): -10.5491 -10.5491 -10.4524 -10.4524 -2.8902 -2.8902 -2.8058 -2.8058 -2.5894 -2.5894 -2.4586 -2.4586 -2.4234 -2.4234 -1.1282 -1.1282 -0.2675 -0.2675 1.1936 1.1936 1.4989 1.4989 2.1903 2.1903 2.5458 2.5458 5.5635 5.5635 8.6842 8.6842 10.3371 10.3371 10.6669 10.6669 k = 0.6557 0.2026-0.8043 ( 3349 PWs) bands (ev): -10.5491 -10.5491 -10.4524 -10.4524 -2.8902 -2.8902 -2.8058 -2.8058 -2.5894 -2.5894 -2.4586 -2.4586 -2.4234 -2.4234 -1.1282 -1.1282 -0.2675 -0.2675 1.1936 1.1936 1.4989 1.4989 2.1903 2.1903 2.5458 2.5458 5.5635 5.5635 8.6842 8.6842 10.3371 10.3371 10.6669 10.6669 k = 0.6522 0.2015-0.7839 ( 3347 PWs) bands (ev): -10.5491 -10.5491 -10.4584 -10.4584 -2.8900 -2.8900 -2.8067 -2.8067 -2.5894 -2.5894 -2.4589 -2.4589 -2.4256 -2.4256 -1.1261 -1.1261 -0.2471 -0.2471 1.2050 1.2050 1.5177 1.5177 2.1746 2.1746 2.5395 2.5395 5.5692 5.5692 8.7063 8.7063 10.3360 10.3360 10.6566 10.6566 k = 0.6486 0.2004-0.7635 ( 3343 PWs) bands (ev): -10.5505 -10.5505 -10.4646 -10.4646 -2.8897 -2.8897 -2.8078 -2.8078 -2.5892 -2.5892 -2.4594 -2.4594 -2.4281 -2.4281 -1.1218 -1.1218 -0.2227 -0.2227 1.2169 1.2169 1.5370 1.5370 2.1578 2.1578 2.5342 2.5342 5.5790 5.5790 8.7294 8.7294 10.3380 10.3380 10.6491 10.6491 k = 0.6451 0.1993-0.7430 ( 3347 PWs) bands (ev): -10.5534 -10.5534 -10.4710 -10.4710 -2.8894 -2.8894 -2.8091 -2.8091 -2.5889 -2.5889 -2.4600 -2.4600 -2.4308 -2.4308 -1.1151 -1.1151 -0.1947 -0.1947 1.2295 1.2295 1.5566 1.5566 2.1400 2.1400 2.5299 2.5299 5.5928 5.5928 8.7535 8.7535 10.3433 10.3433 10.6444 10.6444 k = 0.6416 0.1982-0.7226 ( 3347 PWs) bands (ev): -10.5576 -10.5576 -10.4773 -10.4773 -2.8891 -2.8891 -2.8105 -2.8105 -2.5884 -2.5884 -2.4608 -2.4608 -2.4337 -2.4337 -1.1062 -1.1062 -0.1630 -0.1630 1.2429 1.2429 1.5763 1.5763 2.1211 2.1211 2.5268 2.5268 5.6104 5.6104 8.7785 8.7785 10.3519 10.3519 10.6425 10.6425 k = 0.6380 0.1971-0.7021 ( 3351 PWs) bands (ev): -10.5633 -10.5633 -10.4838 -10.4838 -2.8889 -2.8889 -2.8121 -2.8121 -2.5878 -2.5878 -2.4618 -2.4618 -2.4366 -2.4366 -1.0951 -1.0951 -0.1278 -0.1278 1.2572 1.2572 1.5960 1.5960 2.1013 2.1013 2.5246 2.5246 5.6319 5.6319 8.8043 8.8043 10.3638 10.3638 10.6432 10.6432 k = 0.6345 0.1960-0.6817 ( 3349 PWs) bands (ev): -10.5703 -10.5703 -10.4902 -10.4902 -2.8886 -2.8886 -2.8139 -2.8139 -2.5869 -2.5869 -2.4632 -2.4632 -2.4395 -2.4395 -1.0818 -1.0818 -0.0893 -0.0893 1.2724 1.2724 1.6156 1.6156 2.0807 2.0807 2.5235 2.5235 5.6570 5.6570 8.8309 8.8309 10.3790 10.3790 10.6468 10.6468 k = 0.6309 0.1949-0.6613 ( 3357 PWs) bands (ev): -10.5786 -10.5786 -10.4966 -10.4966 -2.8883 -2.8883 -2.8158 -2.8158 -2.5860 -2.5860 -2.4650 -2.4650 -2.4422 -2.4422 -1.0663 -1.0663 -0.0476 -0.0476 1.2885 1.2885 1.6351 1.6351 2.0594 2.0594 2.5233 2.5233 5.6857 5.6857 8.8580 8.8580 10.3973 10.3973 10.6529 10.6529 k = 0.6274 0.1938-0.6408 ( 3358 PWs) bands (ev): -10.5881 -10.5881 -10.5031 -10.5031 -2.8881 -2.8881 -2.8179 -2.8179 -2.5849 -2.5849 -2.4671 -2.4671 -2.4446 -2.4446 -1.0488 -1.0488 -0.0027 -0.0027 1.3056 1.3056 1.6546 1.6546 2.0376 2.0376 2.5240 2.5240 5.7177 5.7177 8.8855 8.8855 10.4186 10.4186 10.6616 10.6616 k = 0.6239 0.1927-0.6204 ( 3354 PWs) bands (ev): -10.5986 -10.5986 -10.5098 -10.5098 -2.8879 -2.8879 -2.8201 -2.8201 -2.5836 -2.5836 -2.4697 -2.4697 -2.4467 -2.4467 -1.0293 -1.0293 0.0450 0.0450 1.3236 1.3236 1.6741 1.6741 2.0153 2.0153 2.5255 2.5255 5.7527 5.7527 8.9132 8.9132 10.4425 10.4425 10.6729 10.6729 k = 0.6203 0.1916-0.6000 ( 3352 PWs) bands (ev): -10.6100 -10.6100 -10.5166 -10.5166 -2.8878 -2.8878 -2.8225 -2.8225 -2.5822 -2.5822 -2.4726 -2.4726 -2.4485 -2.4485 -1.0079 -1.0079 0.0954 0.0954 1.3425 1.3425 1.6936 1.6936 1.9928 1.9928 2.5278 2.5278 5.7906 5.7906 8.9410 8.9410 10.4685 10.4685 10.6867 10.6867 k = 0.6168 0.1905-0.5795 ( 3351 PWs) bands (ev): -10.6222 -10.6222 -10.5236 -10.5236 -2.8878 -2.8878 -2.8250 -2.8250 -2.5808 -2.5808 -2.4759 -2.4759 -2.4501 -2.4501 -0.9848 -0.9848 0.1485 0.1485 1.3622 1.3622 1.7133 1.7133 1.9703 1.9703 2.5307 2.5307 5.8309 5.8309 8.9684 8.9684 10.4959 10.4959 10.7034 10.7034 k = 0.6132 0.1894-0.5591 ( 3346 PWs) bands (ev): -10.6350 -10.6350 -10.5308 -10.5308 -2.8878 -2.8878 -2.8275 -2.8275 -2.5793 -2.5793 -2.4793 -2.4793 -2.4514 -2.4514 -0.9601 -0.9601 0.2039 0.2039 1.3826 1.3826 1.7332 1.7332 1.9479 1.9479 2.5342 2.5342 5.8734 5.8734 8.9953 8.9953 10.5234 10.5234 10.7234 10.7234 k = 0.6097 0.1883-0.5387 ( 3346 PWs) bands (ev): -10.6484 -10.6484 -10.5382 -10.5382 -2.8879 -2.8879 -2.8302 -2.8302 -2.5779 -2.5779 -2.4828 -2.4828 -2.4526 -2.4526 -0.9340 -0.9340 0.2615 0.2615 1.4038 1.4038 1.7534 1.7534 1.9261 1.9261 2.5383 2.5383 5.9176 5.9176 9.0214 9.0214 10.5489 10.5489 10.7474 10.7474 k = 0.6062 0.1872-0.5182 ( 3356 PWs) bands (ev): -10.6622 -10.6622 -10.5458 -10.5458 -2.8882 -2.8882 -2.8329 -2.8329 -2.5766 -2.5766 -2.4863 -2.4863 -2.4539 -2.4539 -0.9067 -0.9067 0.3210 0.3210 1.4255 1.4255 1.7736 1.7736 1.9054 1.9054 2.5427 2.5427 5.9632 5.9632 9.0463 9.0463 10.5704 10.5704 10.7764 10.7764 k = 0.6026 0.1862-0.4978 ( 3356 PWs) bands (ev): -10.6763 -10.6763 -10.5537 -10.5537 -2.8885 -2.8885 -2.8356 -2.8356 -2.5755 -2.5755 -2.4896 -2.4896 -2.4550 -2.4550 -0.8783 -0.8783 0.3824 0.3824 1.4477 1.4477 1.7931 1.7931 1.8868 1.8868 2.5476 2.5476 6.0098 6.0098 9.0696 9.0696 10.5854 10.5854 10.8099 10.8099 k = 0.5991 0.1851-0.4774 ( 3350 PWs) bands (ev): -10.6908 -10.6908 -10.5617 -10.5617 -2.8889 -2.8889 -2.8383 -2.8383 -2.5745 -2.5745 -2.4928 -2.4928 -2.4560 -2.4560 -0.8491 -0.8491 0.4452 0.4452 1.4702 1.4702 1.8094 1.8094 1.8734 1.8734 2.5527 2.5527 6.0568 6.0568 9.0908 9.0908 10.5919 10.5919 10.8330 10.8330 k = 0.5956 0.1840-0.4569 ( 3350 PWs) bands (ev): -10.7054 -10.7054 -10.5699 -10.5699 -2.8894 -2.8894 -2.8409 -2.8409 -2.5738 -2.5738 -2.4956 -2.4956 -2.4571 -2.4571 -0.8194 -0.8194 0.5093 0.5093 1.4928 1.4928 1.8153 1.8153 1.8730 1.8730 2.5581 2.5581 6.1037 6.1037 9.1096 9.1096 10.5887 10.5887 10.8359 10.8359 k = 0.5920 0.1829-0.4365 ( 3354 PWs) bands (ev): -10.7201 -10.7201 -10.5782 -10.5782 -2.8900 -2.8900 -2.8435 -2.8435 -2.5734 -2.5734 -2.4981 -2.4981 -2.4583 -2.4583 -0.7892 -0.7892 0.5743 0.5743 1.5151 1.5151 1.8085 1.8085 1.8883 1.8883 2.5636 2.5636 6.1502 6.1502 9.1252 9.1252 10.5751 10.5751 10.8345 10.8345 k = 0.5885 0.1818-0.4160 ( 3353 PWs) bands (ev): -10.7349 -10.7349 -10.5866 -10.5866 -2.8907 -2.8907 -2.8460 -2.8460 -2.5734 -2.5734 -2.5003 -2.5003 -2.4594 -2.4594 -0.7589 -0.7589 0.6399 0.6399 1.5368 1.5368 1.7978 1.7978 1.9114 1.9114 2.5691 2.5691 6.1955 6.1955 9.1371 9.1371 10.5510 10.5510 10.8308 10.8308 k = 0.5849 0.1807-0.3956 ( 3355 PWs) bands (ev): -10.7496 -10.7496 -10.5951 -10.5951 -2.8915 -2.8915 -2.8485 -2.8485 -2.5737 -2.5737 -2.5020 -2.5020 -2.4606 -2.4606 -0.7287 -0.7287 0.7056 0.7056 1.5573 1.5573 1.7883 1.7883 1.9380 1.9380 2.5747 2.5747 6.2393 6.2393 9.1444 9.1444 10.5174 10.5174 10.8251 10.8251 k = 0.5814 0.1796-0.3752 ( 3355 PWs) bands (ev): -10.7643 -10.7643 -10.6035 -10.6035 -2.8923 -2.8923 -2.8508 -2.8508 -2.5745 -2.5745 -2.5033 -2.5033 -2.4617 -2.4617 -0.6988 -0.6988 0.7708 0.7708 1.5761 1.5761 1.7822 1.7822 1.9668 1.9668 2.5803 2.5803 6.2809 6.2809 9.1463 9.1463 10.4758 10.4758 10.8174 10.8174 k = 0.5779 0.1785-0.3547 ( 3363 PWs) bands (ev): -10.7788 -10.7788 -10.6120 -10.6120 -2.8933 -2.8933 -2.8530 -2.8530 -2.5756 -2.5756 -2.5041 -2.5041 -2.4629 -2.4629 -0.6693 -0.6693 0.8349 0.8349 1.5926 1.5926 1.7811 1.7811 1.9974 1.9974 2.5857 2.5857 6.3199 6.3199 9.1419 9.1419 10.4288 10.4288 10.8078 10.8078 k = 0.5743 0.1774-0.3343 ( 3358 PWs) bands (ev): -10.7931 -10.7931 -10.6204 -10.6204 -2.8942 -2.8942 -2.8552 -2.8552 -2.5770 -2.5770 -2.5046 -2.5046 -2.4641 -2.4641 -0.6406 -0.6406 0.8970 0.8970 1.6068 1.6068 1.7859 1.7859 2.0295 2.0295 2.5910 2.5910 6.3558 6.3558 9.1300 9.1300 10.3796 10.3796 10.7964 10.7964 k = 0.5708 0.1763-0.3139 ( 3361 PWs) bands (ev): -10.8071 -10.8071 -10.6287 -10.6287 -2.8952 -2.8952 -2.8572 -2.8572 -2.5788 -2.5788 -2.5047 -2.5047 -2.4653 -2.4653 -0.6127 -0.6127 0.9562 0.9562 1.6193 1.6193 1.7966 1.7966 2.0630 2.0630 2.5960 2.5960 6.3881 6.3881 9.1095 9.1095 10.3314 10.3314 10.7830 10.7830 k = 0.5672 0.1752-0.2934 ( 3360 PWs) bands (ev): -10.8208 -10.8208 -10.6368 -10.6368 -2.8963 -2.8963 -2.8591 -2.8591 -2.5807 -2.5807 -2.5045 -2.5045 -2.4664 -2.4664 -0.5858 -0.5858 1.0111 1.0111 1.6320 1.6320 1.8126 1.8126 2.0977 2.0977 2.6008 2.6008 6.4165 6.4165 9.0798 9.0798 10.2873 10.2873 10.7679 10.7679 k = 0.5637 0.1741-0.2730 ( 3363 PWs) bands (ev): -10.8342 -10.8342 -10.6448 -10.6448 -2.8974 -2.8974 -2.8609 -2.8609 -2.5829 -2.5829 -2.5040 -2.5040 -2.4675 -2.4675 -0.5601 -0.5601 1.0606 1.0606 1.6469 1.6469 1.8327 1.8327 2.1334 2.1334 2.6053 2.6053 6.4406 6.4406 9.0402 9.0402 10.2499 10.2499 10.7512 10.7512 k = 0.5602 0.1730-0.2526 ( 3367 PWs) bands (ev): -10.8471 -10.8471 -10.6526 -10.6526 -2.8985 -2.8985 -2.8625 -2.8625 -2.5851 -2.5851 -2.5034 -2.5034 -2.4687 -2.4687 -0.5357 -0.5357 1.1032 1.1032 1.6663 1.6663 1.8558 1.8558 2.1699 2.1699 2.6095 2.6095 6.4602 6.4602 8.9908 8.9908 10.2210 10.2210 10.7330 10.7330 k = 0.5566 0.1719-0.2321 ( 3360 PWs) bands (ev): -10.8595 -10.8595 -10.6601 -10.6601 -2.8995 -2.8995 -2.8641 -2.8641 -2.5874 -2.5874 -2.5026 -2.5026 -2.4697 -2.4697 -0.5126 -0.5126 1.1380 1.1380 1.6916 1.6916 1.8810 1.8810 2.2068 2.2068 2.6133 2.6133 6.4754 6.4754 8.9324 8.9324 10.2014 10.2014 10.7137 10.7137 k = 0.5531 0.1708-0.2117 ( 3360 PWs) bands (ev): -10.8714 -10.8714 -10.6673 -10.6673 -2.9005 -2.9005 -2.8655 -2.8655 -2.5897 -2.5897 -2.5018 -2.5018 -2.4708 -2.4708 -0.4909 -0.4909 1.1646 1.1646 1.7233 1.7233 1.9077 1.9077 2.2439 2.2439 2.6169 2.6169 6.4859 6.4859 8.8662 8.8662 10.1913 10.1913 10.6933 10.6933 k = 0.5495 0.1698-0.1913 ( 3356 PWs) bands (ev): -10.8827 -10.8827 -10.6743 -10.6743 -2.9015 -2.9015 -2.8669 -2.8669 -2.5920 -2.5920 -2.5008 -2.5008 -2.4717 -2.4717 -0.4708 -0.4708 1.1836 1.1836 1.7609 1.7609 1.9354 1.9354 2.2807 2.2807 2.6204 2.6204 6.4921 6.4921 8.7940 8.7940 10.1900 10.1900 10.6724 10.6724 k = 0.5460 0.1687-0.1708 ( 3354 PWs) bands (ev): -10.8935 -10.8935 -10.6808 -10.6808 -2.9025 -2.9025 -2.8681 -2.8681 -2.5941 -2.5941 -2.4999 -2.4999 -2.4726 -2.4726 -0.4521 -0.4521 1.1960 1.1960 1.8031 1.8031 1.9641 1.9641 2.3166 2.3166 2.6238 2.6238 6.4942 6.4942 8.7177 8.7177 10.1965 10.1966 10.6512 10.6512 k = 0.5425 0.1676-0.1504 ( 3358 PWs) bands (ev): -10.9036 -10.9036 -10.6870 -10.6870 -2.9035 -2.9035 -2.8693 -2.8693 -2.5963 -2.5963 -2.4989 -2.4989 -2.4735 -2.4735 -0.4349 -0.4349 1.2030 1.2030 1.8480 1.8480 1.9937 1.9937 2.3510 2.3510 2.6274 2.6274 6.4926 6.4926 8.6391 8.6391 10.2097 10.2097 10.6300 10.6300 k = 0.5389 0.1665-0.1299 ( 3361 PWs) bands (ev): -10.9130 -10.9130 -10.6929 -10.6929 -2.9044 -2.9044 -2.8704 -2.8704 -2.5983 -2.5983 -2.4981 -2.4981 -2.4743 -2.4743 -0.4193 -0.4193 1.2062 1.2062 1.8934 1.8934 2.0245 2.0245 2.3830 2.3830 2.6317 2.6317 6.4877 6.4877 8.5601 8.5601 10.2282 10.2282 10.6094 10.6094 k = 0.5354 0.1654-0.1095 ( 3359 PWs) bands (ev): -10.9217 -10.9217 -10.6983 -10.6983 -2.9052 -2.9052 -2.8714 -2.8714 -2.6002 -2.6002 -2.4972 -2.4972 -2.4749 -2.4749 -0.4051 -0.4051 1.2065 1.2065 1.9370 1.9370 2.0573 2.0573 2.4117 2.4117 2.6370 2.6370 6.4802 6.4802 8.4824 8.4824 10.2506 10.2506 10.5897 10.5897 k = 0.5319 0.1643-0.0891 ( 3363 PWs) bands (ev): -10.9296 -10.9296 -10.7032 -10.7032 -2.9060 -2.9060 -2.8723 -2.8723 -2.6019 -2.6019 -2.4964 -2.4964 -2.4756 -2.4756 -0.3924 -0.3924 1.2049 1.2049 1.9767 1.9767 2.0925 2.0925 2.4360 2.4360 2.6439 2.6439 6.4706 6.4706 8.4075 8.4075 10.2754 10.2754 10.5714 10.5714 k = 0.5283 0.1632-0.0686 ( 3351 PWs) bands (ev): -10.9368 -10.9368 -10.7077 -10.7077 -2.9067 -2.9067 -2.8730 -2.8730 -2.6034 -2.6034 -2.4956 -2.4956 -2.4760 -2.4760 -0.3812 -0.3812 1.2022 1.2022 2.0110 2.0110 2.1304 2.1304 2.4547 2.4547 2.6530 2.6530 6.4596 6.4596 8.3367 8.3367 10.3012 10.3012 10.5551 10.5551 k = 0.5248 0.1621-0.0482 ( 3353 PWs) bands (ev): -10.9432 -10.9432 -10.7117 -10.7117 -2.9074 -2.9074 -2.8737 -2.8737 -2.6048 -2.6048 -2.4950 -2.4950 -2.4765 -2.4765 -0.3714 -0.3714 1.1989 1.1989 2.0399 2.0399 2.1701 2.1701 2.4674 2.4674 2.6644 2.6644 6.4479 6.4479 8.2712 8.2712 10.3264 10.3264 10.5412 10.5412 k = 0.5212 0.1610-0.0278 ( 3350 PWs) bands (ev): -10.9488 -10.9488 -10.7152 -10.7152 -2.9079 -2.9079 -2.8743 -2.8743 -2.6061 -2.6061 -2.4944 -2.4944 -2.4769 -2.4769 -0.3630 -0.3630 1.1954 1.1954 2.0637 2.0637 2.2102 2.2102 2.4738 2.4738 2.6774 2.6774 6.4361 6.4361 8.2122 8.2122 10.3494 10.3494 10.5303 10.5303 k = 0.5177 0.1599-0.0073 ( 3351 PWs) bands (ev): -10.9536 -10.9536 -10.7182 -10.7182 -2.9084 -2.9084 -2.8749 -2.8749 -2.6071 -2.6071 -2.4939 -2.4939 -2.4772 -2.4772 -0.3560 -0.3560 1.1920 1.1920 2.0832 2.0832 2.2493 2.2493 2.4746 2.4746 2.6911 2.6911 6.4250 6.4250 8.1606 8.1606 10.3688 10.3688 10.5233 10.5233 k = 0.5142 0.1588 0.0131 ( 3355 PWs) bands (ev): -10.9575 -10.9575 -10.7206 -10.7206 -2.9089 -2.9089 -2.8753 -2.8753 -2.6080 -2.6080 -2.4936 -2.4936 -2.4775 -2.4775 -0.3502 -0.3502 1.1890 1.1890 2.0988 2.0988 2.2862 2.2862 2.4703 2.4703 2.7042 2.7042 6.4150 6.4150 8.1172 8.1172 10.3833 10.3833 10.5202 10.5202 k = 0.5106 0.1577 0.0335 ( 3357 PWs) bands (ev): -10.9606 -10.9606 -10.7225 -10.7225 -2.9092 -2.9092 -2.8756 -2.8756 -2.6087 -2.6087 -2.4933 -2.4933 -2.4777 -2.4777 -0.3458 -0.3458 1.1865 1.1865 2.1108 2.1108 2.3202 2.3202 2.4618 2.4618 2.7155 2.7155 6.4067 6.4067 8.0827 8.0827 10.3928 10.3928 10.5205 10.5205 k = 0.5071 0.1566 0.0540 ( 3359 PWs) bands (ev): -10.9628 -10.9628 -10.7239 -10.7239 -2.9095 -2.9095 -2.8759 -2.8759 -2.6092 -2.6092 -2.4931 -2.4931 -2.4778 -2.4778 -0.3427 -0.3427 1.1846 1.1846 2.1193 2.1193 2.3503 2.3503 2.4499 2.4499 2.7243 2.7243 6.4005 6.4005 8.0577 8.0577 10.3981 10.3981 10.5227 10.5227 k = 0.5035 0.1555 0.0744 ( 3362 PWs) bands (ev): -10.9641 -10.9641 -10.7248 -10.7248 -2.9096 -2.9096 -2.8760 -2.8760 -2.6095 -2.6095 -2.4930 -2.4930 -2.4779 -2.4779 -0.3408 -0.3408 1.1834 1.1834 2.1244 2.1244 2.3749 2.3749 2.4362 2.4362 2.7298 2.7298 6.3966 6.3966 8.0425 8.0425 10.4005 10.4005 10.5250 10.5250 k = 0.5000 0.1545 0.0949 ( 3356 PWs) bands (ev): -10.9646 -10.9646 -10.7250 -10.7250 -2.9096 -2.9096 -2.8760 -2.8760 -2.6095 -2.6095 -2.4929 -2.4929 -2.4779 -2.4779 -0.3402 -0.3402 1.1830 1.1830 2.1261 2.1261 2.3868 2.3868 2.4279 2.4279 2.7316 2.7316 6.3953 6.3953 8.0374 8.0374 10.4012 10.4012 10.5259 10.5259 k = 0.5000-0.7321-0.4496 ( 3350 PWs) bands (ev): -10.5040 -10.5040 -10.4933 -10.4933 -2.8902 -2.8902 -2.8098 -2.8098 -2.5906 -2.5906 -2.4623 -2.4623 -2.4191 -2.4191 -0.9239 -0.9239 -0.0947 -0.0947 1.0213 1.0213 1.5014 1.5014 1.6878 1.6878 2.2423 2.2423 6.0417 6.0417 9.0782 9.0782 10.6418 10.6418 11.2133 11.2133 k = 0.5173-0.7235-0.4443 ( 3346 PWs) bands (ev): -10.5045 -10.5045 -10.4927 -10.4927 -2.8902 -2.8902 -2.8097 -2.8097 -2.5906 -2.5906 -2.4622 -2.4622 -2.4191 -2.4191 -0.9252 -0.9252 -0.0952 -0.0952 1.0222 1.0222 1.5006 1.5006 1.6905 1.6905 2.2438 2.2438 6.0394 6.0394 9.0782 9.0782 10.6380 10.6380 11.2073 11.2073 k = 0.5346-0.7149-0.4390 ( 3342 PWs) bands (ev): -10.5060 -10.5060 -10.4913 -10.4913 -2.8902 -2.8902 -2.8097 -2.8097 -2.5906 -2.5906 -2.4621 -2.4621 -2.4192 -2.4192 -0.9290 -0.9290 -0.0968 -0.0968 1.0249 1.0249 1.4984 1.4984 1.6987 1.6987 2.2480 2.2480 6.0326 6.0326 9.0782 9.0782 10.6270 10.6270 11.1901 11.1901 k = 0.5519-0.7064-0.4338 ( 3341 PWs) bands (ev): -10.5079 -10.5079 -10.4894 -10.4894 -2.8902 -2.8902 -2.8096 -2.8096 -2.5906 -2.5906 -2.4621 -2.4621 -2.4193 -2.4193 -0.9352 -0.9352 -0.0994 -0.0994 1.0295 1.0295 1.4947 1.4947 1.7119 1.7119 2.2551 2.2551 6.0213 6.0213 9.0779 9.0779 10.6098 10.6098 11.1625 11.1625 k = 0.5692-0.6978-0.4285 ( 3341 PWs) bands (ev): -10.5101 -10.5101 -10.4873 -10.4873 -2.8902 -2.8902 -2.8095 -2.8095 -2.5905 -2.5905 -2.4619 -2.4619 -2.4194 -2.4194 -0.9436 -0.9436 -0.1031 -0.1031 1.0361 1.0361 1.4899 1.4899 1.7300 1.7300 2.2647 2.2647 6.0058 6.0058 9.0766 9.0766 10.5881 10.5881 11.1256 11.1256 k = 0.5865-0.6892-0.4232 ( 3338 PWs) bands (ev): -10.5124 -10.5124 -10.4851 -10.4851 -2.8901 -2.8901 -2.8094 -2.8094 -2.5905 -2.5905 -2.4618 -2.4618 -2.4196 -2.4196 -0.9540 -0.9540 -0.1082 -0.1082 1.0447 1.0447 1.4842 1.4842 1.7524 1.7524 2.2767 2.2767 5.9863 5.9863 9.0738 9.0738 10.5636 10.5636 11.0809 11.0809 k = 0.6038-0.6806-0.4180 ( 3339 PWs) bands (ev): -10.5149 -10.5149 -10.4827 -10.4827 -2.8901 -2.8901 -2.8092 -2.8092 -2.5905 -2.5905 -2.4616 -2.4616 -2.4199 -2.4199 -0.9659 -0.9659 -0.1147 -0.1147 1.0554 1.0554 1.4779 1.4779 1.7786 1.7786 2.2909 2.2909 5.9630 5.9630 9.0686 9.0686 10.5385 10.5385 11.0297 11.0297 k = 0.6211-0.6720-0.4127 ( 3335 PWs) bands (ev): -10.5174 -10.5174 -10.4803 -10.4803 -2.8901 -2.8901 -2.8090 -2.8090 -2.5904 -2.5904 -2.4614 -2.4614 -2.4202 -2.4202 -0.9792 -0.9792 -0.1226 -0.1226 1.0680 1.0680 1.4714 1.4714 1.8080 1.8080 2.3070 2.3070 5.9365 5.9365 9.0601 9.0601 10.5149 10.5149 10.9737 10.9737 k = 0.6384-0.6634-0.4074 ( 3338 PWs) bands (ev): -10.5200 -10.5200 -10.4779 -10.4779 -2.8901 -2.8901 -2.8088 -2.8088 -2.5904 -2.5904 -2.4612 -2.4612 -2.4205 -2.4205 -0.9934 -0.9934 -0.1319 -0.1319 1.0822 1.0822 1.4651 1.4651 1.8400 1.8400 2.3247 2.3247 5.9071 5.9071 9.0474 9.0474 10.4946 10.4946 10.9144 10.9144 k = 0.6557-0.6549-0.4022 ( 3340 PWs) bands (ev): -10.5226 -10.5226 -10.4754 -10.4754 -2.8901 -2.8901 -2.8086 -2.8086 -2.5904 -2.5904 -2.4610 -2.4610 -2.4208 -2.4208 -1.0083 -1.0083 -0.1426 -0.1426 1.0977 1.0977 1.4594 1.4594 1.8742 1.8742 2.3438 2.3438 5.8752 5.8752 9.0300 9.0300 10.4792 10.4792 10.8533 10.8533 k = 0.6730-0.6463-0.3969 ( 3340 PWs) bands (ev): -10.5254 -10.5254 -10.4729 -10.4729 -2.8901 -2.8901 -2.8083 -2.8083 -2.5904 -2.5904 -2.4607 -2.4607 -2.4211 -2.4211 -1.0235 -1.0235 -0.1545 -0.1545 1.1139 1.1139 1.4549 1.4549 1.9099 1.9099 2.3641 2.3641 5.8413 5.8413 9.0074 9.0074 10.4697 10.4697 10.7920 10.7920 k = 0.6903-0.6377-0.3916 ( 3345 PWs) bands (ev): -10.5281 -10.5281 -10.4704 -10.4704 -2.8902 -2.8902 -2.8080 -2.8080 -2.5903 -2.5903 -2.4605 -2.4605 -2.4215 -2.4215 -1.0388 -1.0388 -0.1674 -0.1674 1.1302 1.1302 1.4521 1.4521 1.9465 1.9465 2.3854 2.3854 5.8060 5.8060 8.9794 8.9794 10.4663 10.4663 10.7321 10.7321 k = 0.7076-0.6291-0.3864 ( 3353 PWs) bands (ev): -10.5310 -10.5310 -10.4679 -10.4679 -2.8902 -2.8902 -2.8078 -2.8078 -2.5903 -2.5903 -2.4603 -2.4603 -2.4218 -2.4218 -1.0539 -1.0539 -0.1811 -0.1811 1.1456 1.1456 1.4515 1.4515 1.9836 1.9836 2.4075 2.4075 5.7697 5.7697 8.9464 8.9464 10.4680 10.4680 10.6757 10.6757 k = 0.7249-0.6205-0.3811 ( 3349 PWs) bands (ev): -10.5339 -10.5339 -10.4653 -10.4653 -2.8902 -2.8902 -2.8074 -2.8074 -2.5902 -2.5902 -2.4599 -2.4599 -2.4221 -2.4221 -1.0685 -1.0685 -0.1955 -0.1955 1.1595 1.1595 1.4534 1.4534 2.0207 2.0207 2.4301 2.4301 5.7330 5.7330 8.9087 8.9087 10.4716 10.4716 10.6269 10.6269 k = 0.7422-0.6120-0.3758 ( 3351 PWs) bands (ev): -10.5368 -10.5368 -10.4627 -10.4627 -2.8903 -2.8903 -2.8071 -2.8071 -2.5901 -2.5901 -2.4596 -2.4596 -2.4224 -2.4224 -1.0824 -1.0824 -0.2102 -0.2102 1.1713 1.1713 1.4582 1.4582 2.0573 2.0573 2.4531 2.4531 5.6966 5.6966 8.8674 8.8674 10.4682 10.4682 10.5944 10.5944 k = 0.7595-0.6034-0.3705 ( 3350 PWs) bands (ev): -10.5398 -10.5398 -10.4601 -10.4601 -2.8902 -2.8902 -2.8068 -2.8068 -2.5900 -2.5900 -2.4593 -2.4593 -2.4227 -2.4227 -1.0955 -1.0955 -0.2250 -0.2250 1.1805 1.1805 1.4656 1.4656 2.0929 2.0929 2.4763 2.4763 5.6608 5.6608 8.8232 8.8232 10.4470 10.4470 10.5892 10.5892 k = 0.7768-0.5948-0.3653 ( 3351 PWs) bands (ev): -10.5429 -10.5429 -10.4575 -10.4575 -2.8902 -2.8902 -2.8065 -2.8065 -2.5898 -2.5898 -2.4591 -2.4591 -2.4230 -2.4230 -1.1076 -1.1076 -0.2396 -0.2396 1.1871 1.1871 1.4754 1.4754 2.1272 2.1272 2.4997 2.4997 5.6263 5.6263 8.7773 8.7773 10.4122 10.4122 10.6062 10.6062 k = 0.7941-0.5862-0.3600 ( 3349 PWs) bands (ev): -10.5460 -10.5460 -10.4550 -10.4550 -2.8902 -2.8902 -2.8061 -2.8061 -2.5896 -2.5896 -2.4588 -2.4588 -2.4232 -2.4232 -1.1185 -1.1185 -0.2539 -0.2539 1.1914 1.1914 1.4868 1.4868 2.1598 2.1598 2.5229 2.5229 5.5937 5.5937 8.7306 8.7306 10.3739 10.3739 10.6343 10.6343 k = 0.8114-0.5776-0.3547 ( 3349 PWs) bands (ev): -10.5491 -10.5491 -10.4524 -10.4524 -2.8902 -2.8902 -2.8058 -2.8058 -2.5894 -2.5894 -2.4586 -2.4586 -2.4234 -2.4234 -1.1282 -1.1282 -0.2675 -0.2675 1.1936 1.1936 1.4989 1.4989 2.1903 2.1903 2.5458 2.5458 5.5635 5.5635 8.6842 8.6842 10.3371 10.3371 10.6669 10.6669 Writing output data file ZnBr2.save init_run : 1.70s CPU 2.15s WALL ( 1 calls) electrons : 90.82s CPU 93.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.12s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 90.82s CPU 93.90s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 316 calls) cegterg : 82.33s CPU 83.32s WALL ( 357 calls) Called by sum_band: Called by *egterg: h_psi : 67.20s CPU 67.93s WALL ( 5400 calls) s_psi : 0.84s CPU 0.85s WALL ( 5400 calls) g_psi : 0.10s CPU 0.10s WALL ( 4727 calls) cdiaghg : 16.94s CPU 17.23s WALL ( 5043 calls) cegterg:over : 1.72s CPU 1.77s WALL ( 4727 calls) cegterg:upda : 1.36s CPU 1.33s WALL ( 4727 calls) cegterg:last : 1.00s CPU 0.99s WALL ( 989 calls) cdiaghg:chol : 0.92s CPU 0.94s WALL ( 5043 calls) cdiaghg:inve : 0.36s CPU 0.39s WALL ( 5043 calls) cdiaghg:para : 1.03s CPU 1.09s WALL ( 10086 calls) Called by h_psi: h_psi:vloc : 65.04s CPU 65.64s WALL ( 5400 calls) h_psi:vnl : 2.11s CPU 2.22s WALL ( 5400 calls) add_vuspsi : 1.10s CPU 1.09s WALL ( 5400 calls) General routines calbec : 0.99s CPU 1.12s WALL ( 5400 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 61.11s CPU 61.56s WALL ( 399908 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.14s WALL ( 632 calls) Parallel routines fft_scatter : 15.42s CPU 15.56s WALL ( 399931 calls) PWSCF : 1m42.40s CPU 2m23.55s WALL This run was terminated on: 15:56:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=