Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:51:47 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: ./Cs2HgO2.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 146 112 31 3689 2475 373 Max 147 113 32 3692 2502 375 Sum 5273 4067 1149 132853 89595 13473 bravais-lattice index = 14 lattice parameter (alat) = 14.8913 a.u. unit-cell volume = 926.4296 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.891266 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.847636 celldm(5)= -0.847636 celldm(6)= 0.695272 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.695272 0.718747 0.000000 ) a(3) = ( -0.847636 -0.359374 0.390339 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.967338 1.280939 ) b(2) = ( 0.000000 1.391310 1.280939 ) b(3) = ( 0.000000 0.000000 2.561878 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 315 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0000000 0.0000000 0.0246334), wk = 0.0031746 k( 3) = ( 0.0000000 0.0000000 0.0492669), wk = 0.0031746 k( 4) = ( 0.0000000 0.0000000 0.0739003), wk = 0.0031746 k( 5) = ( 0.0000000 0.0000000 0.0985338), wk = 0.0031746 k( 6) = ( 0.0000000 0.0000000 0.1231672), wk = 0.0031746 k( 7) = ( 0.0000000 0.0000000 0.1478007), wk = 0.0031746 k( 8) = ( 0.0000000 0.0000000 0.1724341), wk = 0.0031746 k( 9) = ( 0.0000000 0.0000000 0.1970676), wk = 0.0031746 k( 10) = ( 0.0000000 0.0000000 0.2217010), wk = 0.0031746 k( 11) = ( 0.0000000 0.0000000 0.2463345), wk = 0.0031746 k( 12) = ( 0.0000000 0.0000000 0.2709679), wk = 0.0031746 k( 13) = ( 0.0000000 0.0000000 0.2956014), wk = 0.0031746 k( 14) = ( 0.0000000 0.0000000 0.3202348), wk = 0.0031746 k( 15) = ( 0.0000000 0.0000000 0.3448682), wk = 0.0031746 k( 16) = ( 0.0000000 0.0000000 0.3695017), wk = 0.0031746 k( 17) = ( 0.0000000 0.0000000 0.3941351), wk = 0.0031746 k( 18) = ( 0.0000000 0.0000000 0.4187686), wk = 0.0031746 k( 19) = ( 0.0000000 0.0000000 0.4434020), wk = 0.0031746 k( 20) = ( 0.0000000 0.0000000 0.4680355), wk = 0.0031746 k( 21) = ( 0.0000000 0.0000000 0.4926689), wk = 0.0031746 k( 22) = ( 0.0000000 0.0000000 0.5173024), wk = 0.0031746 k( 23) = ( 0.0000000 0.0000000 0.5419358), wk = 0.0031746 k( 24) = ( 0.0000000 0.0000000 0.5665693), wk = 0.0031746 k( 25) = ( 0.0000000 0.0000000 0.5912027), wk = 0.0031746 k( 26) = ( 0.0000000 0.0000000 0.6158362), wk = 0.0031746 k( 27) = ( 0.0000000 0.0000000 0.6404696), wk = 0.0031746 k( 28) = ( 0.0000000 0.0000000 0.6651030), wk = 0.0031746 k( 29) = ( 0.0000000 0.0000000 0.6897365), wk = 0.0031746 k( 30) = ( 0.0000000 0.0000000 0.7143699), wk = 0.0031746 k( 31) = ( 0.0000000 0.0000000 0.7390034), wk = 0.0031746 k( 32) = ( 0.0000000 0.0000000 0.7636368), wk = 0.0031746 k( 33) = ( 0.0000000 0.0000000 0.7882703), wk = 0.0031746 k( 34) = ( 0.0000000 0.0000000 0.8129037), wk = 0.0031746 k( 35) = ( 0.0000000 0.0000000 0.8375372), wk = 0.0031746 k( 36) = ( 0.0000000 0.0000000 0.8621706), wk = 0.0031746 k( 37) = ( 0.0000000 0.0000000 0.8868041), wk = 0.0031746 k( 38) = ( 0.0000000 0.0000000 0.9114375), wk = 0.0031746 k( 39) = ( 0.0000000 0.0000000 0.9360710), wk = 0.0031746 k( 40) = ( 0.0000000 0.0000000 0.9607044), wk = 0.0031746 k( 41) = ( 0.0000000 0.0000000 0.9853378), wk = 0.0031746 k( 42) = ( 0.0000000 0.0000000 1.0099713), wk = 0.0031746 k( 43) = ( 0.0000000 0.0000000 1.0346047), wk = 0.0031746 k( 44) = ( 0.0000000 0.0000000 1.0592382), wk = 0.0031746 k( 45) = ( 0.0000000 0.0000000 1.0838716), wk = 0.0031746 k( 46) = ( 0.0000000 0.0000000 1.1085051), wk = 0.0031746 k( 47) = ( 0.0000000 0.0000000 1.1331385), wk = 0.0031746 k( 48) = ( 0.0000000 0.0000000 1.1577720), wk = 0.0031746 k( 49) = ( 0.0000000 0.0000000 1.1824054), wk = 0.0031746 k( 50) = ( 0.0000000 0.0000000 1.2070389), wk = 0.0031746 k( 51) = ( 0.0000000 0.0000000 1.2316723), wk = 0.0031746 k( 52) = ( 0.0000000 0.0000000 1.2563058), wk = 0.0031746 k( 53) = ( 0.0000000 0.0000000 1.2809392), wk = 0.0031746 k( 54) = ( 0.0000000 0.0000000 1.2809392), wk = 0.0031746 k( 55) = ( -0.0089876 0.0211986 1.2809392), wk = 0.0031746 k( 56) = ( -0.0179752 0.0423972 1.2809392), wk = 0.0031746 k( 57) = ( -0.0269628 0.0635958 1.2809392), wk = 0.0031746 k( 58) = ( -0.0359504 0.0847943 1.2809392), wk = 0.0031746 k( 59) = ( -0.0449380 0.1059929 1.2809392), wk = 0.0031746 k( 60) = ( -0.0449380 0.1059929 1.2809392), wk = 0.0031746 k( 61) = ( -0.0518329 0.1222555 1.2632754), wk = 0.0031746 k( 62) = ( -0.0587278 0.1385181 1.2456115), wk = 0.0031746 k( 63) = ( -0.0656226 0.1547807 1.2279477), wk = 0.0031746 k( 64) = ( -0.0725175 0.1710433 1.2102838), wk = 0.0031746 k( 65) = ( -0.0794124 0.1873059 1.1926200), wk = 0.0031746 k( 66) = ( -0.0863073 0.2035685 1.1749562), wk = 0.0031746 k( 67) = ( -0.0932021 0.2198311 1.1572923), wk = 0.0031746 k( 68) = ( -0.1000970 0.2360937 1.1396285), wk = 0.0031746 k( 69) = ( -0.1069919 0.2523562 1.1219646), wk = 0.0031746 k( 70) = ( -0.1138868 0.2686188 1.1043008), wk = 0.0031746 k( 71) = ( -0.1207817 0.2848814 1.0866369), wk = 0.0031746 k( 72) = ( -0.1276765 0.3011440 1.0689731), wk = 0.0031746 k( 73) = ( -0.1345714 0.3174066 1.0513093), wk = 0.0031746 k( 74) = ( -0.1414663 0.3336692 1.0336454), wk = 0.0031746 k( 75) = ( -0.1483612 0.3499318 1.0159816), wk = 0.0031746 k( 76) = ( -0.1552561 0.3661944 0.9983178), wk = 0.0031746 k( 77) = ( -0.1621509 0.3824570 0.9806539), wk = 0.0031746 k( 78) = ( -0.1690458 0.3987196 0.9629901), wk = 0.0031746 k( 79) = ( -0.1759407 0.4149822 0.9453262), wk = 0.0031746 k( 80) = ( -0.1828356 0.4312448 0.9276624), wk = 0.0031746 k( 81) = ( -0.1897304 0.4475074 0.9099985), wk = 0.0031746 k( 82) = ( -0.1966253 0.4637700 0.8923347), wk = 0.0031746 k( 83) = ( -0.2035202 0.4800326 0.8746709), wk = 0.0031746 k( 84) = ( -0.2104151 0.4962952 0.8570070), wk = 0.0031746 k( 85) = ( -0.2173100 0.5125578 0.8393432), wk = 0.0031746 k( 86) = ( -0.2242049 0.5288204 0.8216793), wk = 0.0031746 k( 87) = ( -0.2310997 0.5450829 0.8040155), wk = 0.0031746 k( 88) = ( -0.2379946 0.5613455 0.7863516), wk = 0.0031746 k( 89) = ( -0.2448895 0.5776081 0.7686878), wk = 0.0031746 k( 90) = ( -0.2517844 0.5938707 0.7510240), wk = 0.0031746 k( 91) = ( -0.2586792 0.6101333 0.7333601), wk = 0.0031746 k( 92) = ( -0.2655741 0.6263959 0.7156963), wk = 0.0031746 k( 93) = ( -0.2724690 0.6426585 0.6980325), wk = 0.0031746 k( 94) = ( -0.2724690 0.6426585 0.6980325), wk = 0.0031746 k( 95) = ( -0.2656573 0.6265920 0.6805816), wk = 0.0031746 k( 96) = ( -0.2588455 0.6105256 0.6631308), wk = 0.0031746 k( 97) = ( -0.2520338 0.5944591 0.6456800), wk = 0.0031746 k( 98) = ( -0.2452221 0.5783926 0.6282292), wk = 0.0031746 k( 99) = ( -0.2384104 0.5623262 0.6107784), wk = 0.0031746 k( 100) = ( -0.2315986 0.5462597 0.5933276), wk = 0.0031746 k( 101) = ( -0.2247869 0.5301933 0.5758768), wk = 0.0031746 k( 102) = ( -0.2179752 0.5141268 0.5584260), wk = 0.0031746 k( 103) = ( -0.2111635 0.4980603 0.5409751), wk = 0.0031746 k( 104) = ( -0.2043517 0.4819939 0.5235243), wk = 0.0031746 k( 105) = ( -0.1975400 0.4659274 0.5060735), wk = 0.0031746 k( 106) = ( -0.1907283 0.4498609 0.4886227), wk = 0.0031746 k( 107) = ( -0.1839166 0.4337945 0.4711719), wk = 0.0031746 k( 108) = ( -0.1771049 0.4177280 0.4537211), wk = 0.0031746 k( 109) = ( -0.1702931 0.4016616 0.4362703), wk = 0.0031746 k( 110) = ( -0.1634814 0.3855951 0.4188195), wk = 0.0031746 k( 111) = ( -0.1566697 0.3695286 0.4013686), wk = 0.0031746 k( 112) = ( -0.1498579 0.3534622 0.3839178), wk = 0.0031746 k( 113) = ( -0.1430462 0.3373957 0.3664670), wk = 0.0031746 k( 114) = ( -0.1362345 0.3213292 0.3490162), wk = 0.0031746 k( 115) = ( -0.1294228 0.3052628 0.3315654), wk = 0.0031746 k( 116) = ( -0.1226110 0.2891963 0.3141146), wk = 0.0031746 k( 117) = ( -0.1157993 0.2731299 0.2966638), wk = 0.0031746 k( 118) = ( -0.1089876 0.2570634 0.2792130), wk = 0.0031746 k( 119) = ( -0.1021759 0.2409969 0.2617622), wk = 0.0031746 k( 120) = ( -0.0953641 0.2249305 0.2443114), wk = 0.0031746 k( 121) = ( -0.0885524 0.2088640 0.2268605), wk = 0.0031746 k( 122) = ( -0.0817407 0.1927975 0.2094097), wk = 0.0031746 k( 123) = ( -0.0749290 0.1767311 0.1919589), wk = 0.0031746 k( 124) = ( -0.0681173 0.1606646 0.1745081), wk = 0.0031746 k( 125) = ( -0.0613055 0.1445982 0.1570573), wk = 0.0031746 k( 126) = ( -0.0544938 0.1285317 0.1396065), wk = 0.0031746 k( 127) = ( -0.0476821 0.1124652 0.1221557), wk = 0.0031746 k( 128) = ( -0.0408703 0.0963988 0.1047049), wk = 0.0031746 k( 129) = ( -0.0340586 0.0803323 0.0872540), wk = 0.0031746 k( 130) = ( -0.0272469 0.0642658 0.0698032), wk = 0.0031746 k( 131) = ( -0.0204352 0.0481994 0.0523524), wk = 0.0031746 k( 132) = ( -0.0136235 0.0321329 0.0349016), wk = 0.0031746 k( 133) = ( -0.0068117 0.0160665 0.0174508), wk = 0.0031746 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 136) = ( 0.0227273 0.0096357 0.0000000), wk = 0.0031746 k( 137) = ( 0.0454546 0.0192714 0.0000000), wk = 0.0031746 k( 138) = ( 0.0681818 0.0289072 0.0000000), wk = 0.0031746 k( 139) = ( 0.0909091 0.0385429 0.0000000), wk = 0.0031746 k( 140) = ( 0.1136364 0.0481786 0.0000000), wk = 0.0031746 k( 141) = ( 0.1363636 0.0578143 0.0000000), wk = 0.0031746 k( 142) = ( 0.1590909 0.0674500 0.0000000), wk = 0.0031746 k( 143) = ( 0.1818182 0.0770858 0.0000000), wk = 0.0031746 k( 144) = ( 0.2045454 0.0867215 0.0000000), wk = 0.0031746 k( 145) = ( 0.2272727 0.0963572 0.0000000), wk = 0.0031746 k( 146) = ( 0.2500000 0.1059929 0.0000000), wk = 0.0031746 k( 147) = ( 0.2727273 0.1156286 0.0000000), wk = 0.0031746 k( 148) = ( 0.2954545 0.1252644 0.0000000), wk = 0.0031746 k( 149) = ( 0.3181818 0.1349001 0.0000000), wk = 0.0031746 k( 150) = ( 0.3409091 0.1445358 0.0000000), wk = 0.0031746 k( 151) = ( 0.3636364 0.1541715 0.0000000), wk = 0.0031746 k( 152) = ( 0.3863636 0.1638072 0.0000000), wk = 0.0031746 k( 153) = ( 0.4090909 0.1734430 0.0000000), wk = 0.0031746 k( 154) = ( 0.4318182 0.1830787 0.0000000), wk = 0.0031746 k( 155) = ( 0.4545455 0.1927144 0.0000000), wk = 0.0031746 k( 156) = ( 0.4772727 0.2023501 0.0000000), wk = 0.0031746 k( 157) = ( 0.5000000 0.2119858 0.0000000), wk = 0.0031746 k( 158) = ( 0.5000000 0.2119858 0.0000000), wk = 0.0031746 k( 159) = ( 0.4931051 0.2282484 0.0176638), wk = 0.0031746 k( 160) = ( 0.4862102 0.2445110 0.0353277), wk = 0.0031746 k( 161) = ( 0.4793154 0.2607736 0.0529915), wk = 0.0031746 k( 162) = ( 0.4724205 0.2770362 0.0706554), wk = 0.0031746 k( 163) = ( 0.4655256 0.2932988 0.0883192), wk = 0.0031746 k( 164) = ( 0.4586307 0.3095614 0.1059830), wk = 0.0031746 k( 165) = ( 0.4517358 0.3258240 0.1236469), wk = 0.0031746 k( 166) = ( 0.4448410 0.3420866 0.1413107), wk = 0.0031746 k( 167) = ( 0.4379461 0.3583492 0.1589746), wk = 0.0031746 k( 168) = ( 0.4310512 0.3746118 0.1766384), wk = 0.0031746 k( 169) = ( 0.4241563 0.3908744 0.1943023), wk = 0.0031746 k( 170) = ( 0.4172614 0.4071370 0.2119661), wk = 0.0031746 k( 171) = ( 0.4103666 0.4233996 0.2296299), wk = 0.0031746 k( 172) = ( 0.4034717 0.4396621 0.2472938), wk = 0.0031746 k( 173) = ( 0.3965768 0.4559247 0.2649576), wk = 0.0031746 k( 174) = ( 0.3896819 0.4721873 0.2826215), wk = 0.0031746 k( 175) = ( 0.3827871 0.4884499 0.3002853), wk = 0.0031746 k( 176) = ( 0.3758922 0.5047125 0.3179491), wk = 0.0031746 k( 177) = ( 0.3689973 0.5209751 0.3356130), wk = 0.0031746 k( 178) = ( 0.3621024 0.5372377 0.3532768), wk = 0.0031746 k( 179) = ( 0.3552075 0.5535003 0.3709407), wk = 0.0031746 k( 180) = ( 0.3483127 0.5697629 0.3886045), wk = 0.0031746 k( 181) = ( 0.3414178 0.5860255 0.4062683), wk = 0.0031746 k( 182) = ( 0.3345229 0.6022881 0.4239322), wk = 0.0031746 k( 183) = ( 0.3276280 0.6185507 0.4415960), wk = 0.0031746 k( 184) = ( 0.3207332 0.6348133 0.4592599), wk = 0.0031746 k( 185) = ( 0.3138383 0.6510759 0.4769237), wk = 0.0031746 k( 186) = ( 0.3069434 0.6673385 0.4945876), wk = 0.0031746 k( 187) = ( 0.3000485 0.6836010 0.5122514), wk = 0.0031746 k( 188) = ( 0.2931536 0.6998636 0.5299153), wk = 0.0031746 k( 189) = ( 0.2862588 0.7161262 0.5475791), wk = 0.0031746 k( 190) = ( 0.2793639 0.7323888 0.5652429), wk = 0.0031746 k( 191) = ( 0.2724690 0.7486514 0.5829068), wk = 0.0031746 k( 192) = ( 0.2724690 0.7486514 0.5829068), wk = 0.0031746 k( 193) = ( 0.2497632 0.7442350 0.5877037), wk = 0.0031746 k( 194) = ( 0.2270575 0.7398187 0.5925006), wk = 0.0031746 k( 195) = ( 0.2043517 0.7354023 0.5972975), wk = 0.0031746 k( 196) = ( 0.1816460 0.7309859 0.6020944), wk = 0.0031746 k( 197) = ( 0.1589403 0.7265696 0.6068913), wk = 0.0031746 k( 198) = ( 0.1362345 0.7221532 0.6116882), wk = 0.0031746 k( 199) = ( 0.1135287 0.7177368 0.6164851), wk = 0.0031746 k( 200) = ( 0.0908230 0.7133204 0.6212820), wk = 0.0031746 k( 201) = ( 0.0681173 0.7089041 0.6260789), wk = 0.0031746 k( 202) = ( 0.0454115 0.7044877 0.6308758), wk = 0.0031746 k( 203) = ( 0.0227058 0.7000713 0.6356727), wk = 0.0031746 k( 204) = ( 0.0000000 0.6956550 0.6404696), wk = 0.0031746 k( 205) = ( 0.0000000 0.6956550 0.6404696), wk = 0.0031746 k( 206) = ( 0.0067568 0.6797181 0.6577796), wk = 0.0031746 k( 207) = ( 0.0135135 0.6637813 0.6750896), wk = 0.0031746 k( 208) = ( 0.0202703 0.6478445 0.6923996), wk = 0.0031746 k( 209) = ( 0.0270270 0.6319077 0.7097096), wk = 0.0031746 k( 210) = ( 0.0337838 0.6159709 0.7270195), wk = 0.0031746 k( 211) = ( 0.0405405 0.6000341 0.7443295), wk = 0.0031746 k( 212) = ( 0.0472973 0.5840973 0.7616395), wk = 0.0031746 k( 213) = ( 0.0540540 0.5681605 0.7789495), wk = 0.0031746 k( 214) = ( 0.0608108 0.5522236 0.7962595), wk = 0.0031746 k( 215) = ( 0.0675676 0.5362868 0.8135695), wk = 0.0031746 k( 216) = ( 0.0743243 0.5203500 0.8308795), wk = 0.0031746 k( 217) = ( 0.0810811 0.5044132 0.8481895), wk = 0.0031746 k( 218) = ( 0.0878378 0.4884764 0.8654995), wk = 0.0031746 k( 219) = ( 0.0945946 0.4725396 0.8828094), wk = 0.0031746 k( 220) = ( 0.1013514 0.4566028 0.9001194), wk = 0.0031746 k( 221) = ( 0.1081081 0.4406660 0.9174294), wk = 0.0031746 k( 222) = ( 0.1148649 0.4247292 0.9347394), wk = 0.0031746 k( 223) = ( 0.1216216 0.4087923 0.9520494), wk = 0.0031746 k( 224) = ( 0.1283784 0.3928555 0.9693594), wk = 0.0031746 k( 225) = ( 0.1351351 0.3769187 0.9866694), wk = 0.0031746 k( 226) = ( 0.1418919 0.3609819 1.0039794), wk = 0.0031746 k( 227) = ( 0.1486486 0.3450451 1.0212894), wk = 0.0031746 k( 228) = ( 0.1554054 0.3291083 1.0385994), wk = 0.0031746 k( 229) = ( 0.1621622 0.3131715 1.0559093), wk = 0.0031746 k( 230) = ( 0.1689189 0.2972347 1.0732193), wk = 0.0031746 k( 231) = ( 0.1756757 0.2812978 1.0905293), wk = 0.0031746 k( 232) = ( 0.1824324 0.2653610 1.1078393), wk = 0.0031746 k( 233) = ( 0.1891892 0.2494242 1.1251493), wk = 0.0031746 k( 234) = ( 0.1959460 0.2334874 1.1424593), wk = 0.0031746 k( 235) = ( 0.2027027 0.2175506 1.1597693), wk = 0.0031746 k( 236) = ( 0.2094595 0.2016138 1.1770793), wk = 0.0031746 k( 237) = ( 0.2162162 0.1856770 1.1943893), wk = 0.0031746 k( 238) = ( 0.2229730 0.1697402 1.2116992), wk = 0.0031746 k( 239) = ( 0.2297297 0.1538034 1.2290092), wk = 0.0031746 k( 240) = ( 0.2364865 0.1378665 1.2463192), wk = 0.0031746 k( 241) = ( 0.2432432 0.1219297 1.2636292), wk = 0.0031746 k( 242) = ( 0.2500000 0.1059929 1.2809392), wk = 0.0031746 k( 243) = ( 0.2500000 0.1059929 1.2809392), wk = 0.0031746 k( 244) = ( 0.2708333 0.1148257 1.2713454), wk = 0.0031746 k( 245) = ( 0.2916667 0.1236584 1.2617516), wk = 0.0031746 k( 246) = ( 0.3125000 0.1324911 1.2521578), wk = 0.0031746 k( 247) = ( 0.3333333 0.1413239 1.2425640), wk = 0.0031746 k( 248) = ( 0.3541667 0.1501566 1.2329702), wk = 0.0031746 k( 249) = ( 0.3750000 0.1589894 1.2233764), wk = 0.0031746 k( 250) = ( 0.3958333 0.1678221 1.2137826), wk = 0.0031746 k( 251) = ( 0.4166667 0.1766549 1.2041888), wk = 0.0031746 k( 252) = ( 0.4375000 0.1854876 1.1945949), wk = 0.0031746 k( 253) = ( 0.4583333 0.1943203 1.1850011), wk = 0.0031746 k( 254) = ( 0.4791667 0.2031531 1.1754073), wk = 0.0031746 k( 255) = ( 0.5000000 0.2119858 1.1658135), wk = 0.0031746 k( 256) = ( 0.5000000 0.2119858 1.1658135), wk = 0.0031746 k( 257) = ( 0.5000000 0.2119858 1.1410090), wk = 0.0031746 k( 258) = ( 0.5000000 0.2119858 1.1162044), wk = 0.0031746 k( 259) = ( 0.5000000 0.2119858 1.0913999), wk = 0.0031746 k( 260) = ( 0.5000000 0.2119858 1.0665953), wk = 0.0031746 k( 261) = ( 0.5000000 0.2119858 1.0417908), wk = 0.0031746 k( 262) = ( 0.5000000 0.2119858 1.0169863), wk = 0.0031746 k( 263) = ( 0.5000000 0.2119858 0.9921817), wk = 0.0031746 k( 264) = ( 0.5000000 0.2119858 0.9673772), wk = 0.0031746 k( 265) = ( 0.5000000 0.2119858 0.9425726), wk = 0.0031746 k( 266) = ( 0.5000000 0.2119858 0.9177681), wk = 0.0031746 k( 267) = ( 0.5000000 0.2119858 0.8929636), wk = 0.0031746 k( 268) = ( 0.5000000 0.2119858 0.8681590), wk = 0.0031746 k( 269) = ( 0.5000000 0.2119858 0.8433545), wk = 0.0031746 k( 270) = ( 0.5000000 0.2119858 0.8185499), wk = 0.0031746 k( 271) = ( 0.5000000 0.2119858 0.7937454), wk = 0.0031746 k( 272) = ( 0.5000000 0.2119858 0.7689408), wk = 0.0031746 k( 273) = ( 0.5000000 0.2119858 0.7441363), wk = 0.0031746 k( 274) = ( 0.5000000 0.2119858 0.7193318), wk = 0.0031746 k( 275) = ( 0.5000000 0.2119858 0.6945272), wk = 0.0031746 k( 276) = ( 0.5000000 0.2119858 0.6697227), wk = 0.0031746 k( 277) = ( 0.5000000 0.2119858 0.6449181), wk = 0.0031746 k( 278) = ( 0.5000000 0.2119858 0.6201136), wk = 0.0031746 k( 279) = ( 0.5000000 0.2119858 0.5953090), wk = 0.0031746 k( 280) = ( 0.5000000 0.2119858 0.5705045), wk = 0.0031746 k( 281) = ( 0.5000000 0.2119858 0.5457000), wk = 0.0031746 k( 282) = ( 0.5000000 0.2119858 0.5208954), wk = 0.0031746 k( 283) = ( 0.5000000 0.2119858 0.4960909), wk = 0.0031746 k( 284) = ( 0.5000000 0.2119858 0.4712863), wk = 0.0031746 k( 285) = ( 0.5000000 0.2119858 0.4464818), wk = 0.0031746 k( 286) = ( 0.5000000 0.2119858 0.4216772), wk = 0.0031746 k( 287) = ( 0.5000000 0.2119858 0.3968727), wk = 0.0031746 k( 288) = ( 0.5000000 0.2119858 0.3720681), wk = 0.0031746 k( 289) = ( 0.5000000 0.2119858 0.3472636), wk = 0.0031746 k( 290) = ( 0.5000000 0.2119858 0.3224591), wk = 0.0031746 k( 291) = ( 0.5000000 0.2119858 0.2976545), wk = 0.0031746 k( 292) = ( 0.5000000 0.2119858 0.2728500), wk = 0.0031746 k( 293) = ( 0.5000000 0.2119858 0.2480454), wk = 0.0031746 k( 294) = ( 0.5000000 0.2119858 0.2232409), wk = 0.0031746 k( 295) = ( 0.5000000 0.2119858 0.1984363), wk = 0.0031746 k( 296) = ( 0.5000000 0.2119858 0.1736318), wk = 0.0031746 k( 297) = ( 0.5000000 0.2119858 0.1488273), wk = 0.0031746 k( 298) = ( 0.5000000 0.2119858 0.1240227), wk = 0.0031746 k( 299) = ( 0.5000000 0.2119858 0.0992182), wk = 0.0031746 k( 300) = ( 0.5000000 0.2119858 0.0744136), wk = 0.0031746 k( 301) = ( 0.5000000 0.2119858 0.0496091), wk = 0.0031746 k( 302) = ( 0.5000000 0.2119858 0.0248045), wk = 0.0031746 k( 303) = ( 0.5000000 0.2119858 0.0000000), wk = 0.0031746 k( 304) = ( 0.0000000 0.0000000 1.2809392), wk = 0.0031746 k( 305) = ( 0.0227273 0.0096357 1.2809392), wk = 0.0031746 k( 306) = ( 0.0454546 0.0192714 1.2809392), wk = 0.0031746 k( 307) = ( 0.0681818 0.0289072 1.2809392), wk = 0.0031746 k( 308) = ( 0.0909091 0.0385429 1.2809392), wk = 0.0031746 k( 309) = ( 0.1136364 0.0481786 1.2809392), wk = 0.0031746 k( 310) = ( 0.1363636 0.0578143 1.2809392), wk = 0.0031746 k( 311) = ( 0.1590909 0.0674500 1.2809392), wk = 0.0031746 k( 312) = ( 0.1818182 0.0770858 1.2809392), wk = 0.0031746 k( 313) = ( 0.2045454 0.0867215 1.2809392), wk = 0.0031746 k( 314) = ( 0.2272727 0.0963572 1.2809392), wk = 0.0031746 k( 315) = ( 0.2500000 0.1059929 1.2809392), wk = 0.0031746 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0000000 0.0000000 0.0096154), wk = 0.0031746 k( 3) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0031746 k( 4) = ( 0.0000000 0.0000000 0.0288462), wk = 0.0031746 k( 5) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0031746 k( 6) = ( 0.0000000 0.0000000 0.0480769), wk = 0.0031746 k( 7) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0031746 k( 8) = ( 0.0000000 0.0000000 0.0673077), wk = 0.0031746 k( 9) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0031746 k( 10) = ( 0.0000000 0.0000000 0.0865385), wk = 0.0031746 k( 11) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0031746 k( 12) = ( 0.0000000 0.0000000 0.1057692), wk = 0.0031746 k( 13) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0031746 k( 14) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0031746 k( 15) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0031746 k( 16) = ( 0.0000000 0.0000000 0.1442308), wk = 0.0031746 k( 17) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0031746 k( 18) = ( 0.0000000 0.0000000 0.1634615), wk = 0.0031746 k( 19) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0031746 k( 20) = ( 0.0000000 0.0000000 0.1826923), wk = 0.0031746 k( 21) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0031746 k( 22) = ( 0.0000000 0.0000000 0.2019231), wk = 0.0031746 k( 23) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0031746 k( 24) = ( 0.0000000 0.0000000 0.2211539), wk = 0.0031746 k( 25) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0031746 k( 26) = ( 0.0000000 0.0000000 0.2403846), wk = 0.0031746 k( 27) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031746 k( 28) = ( 0.0000000 0.0000000 0.2596154), wk = 0.0031746 k( 29) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0031746 k( 30) = ( 0.0000000 0.0000000 0.2788462), wk = 0.0031746 k( 31) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0031746 k( 32) = ( 0.0000000 0.0000000 0.2980769), wk = 0.0031746 k( 33) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0031746 k( 34) = ( 0.0000000 0.0000000 0.3173077), wk = 0.0031746 k( 35) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0031746 k( 36) = ( 0.0000000 0.0000000 0.3365385), wk = 0.0031746 k( 37) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0031746 k( 38) = ( 0.0000000 0.0000000 0.3557692), wk = 0.0031746 k( 39) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0031746 k( 40) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0031746 k( 41) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0031746 k( 42) = ( 0.0000000 0.0000000 0.3942308), wk = 0.0031746 k( 43) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0031746 k( 44) = ( 0.0000000 0.0000000 0.4134615), wk = 0.0031746 k( 45) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0031746 k( 46) = ( 0.0000000 0.0000000 0.4326923), wk = 0.0031746 k( 47) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0031746 k( 48) = ( 0.0000000 0.0000000 0.4519231), wk = 0.0031746 k( 49) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0031746 k( 50) = ( 0.0000000 0.0000000 0.4711539), wk = 0.0031746 k( 51) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0031746 k( 52) = ( 0.0000000 0.0000000 0.4903846), wk = 0.0031746 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 55) = ( -0.0089876 0.0089876 0.5000000), wk = 0.0031746 k( 56) = ( -0.0179752 0.0179752 0.5000000), wk = 0.0031746 k( 57) = ( -0.0269628 0.0269628 0.5000000), wk = 0.0031746 k( 58) = ( -0.0359504 0.0359504 0.5000000), wk = 0.0031746 k( 59) = ( -0.0449380 0.0449380 0.5000000), wk = 0.0031746 k( 60) = ( -0.0449380 0.0449380 0.5000000), wk = 0.0031746 k( 61) = ( -0.0518329 0.0518329 0.4931051), wk = 0.0031746 k( 62) = ( -0.0587278 0.0587278 0.4862102), wk = 0.0031746 k( 63) = ( -0.0656226 0.0656226 0.4793154), wk = 0.0031746 k( 64) = ( -0.0725175 0.0725175 0.4724205), wk = 0.0031746 k( 65) = ( -0.0794124 0.0794124 0.4655256), wk = 0.0031746 k( 66) = ( -0.0863073 0.0863073 0.4586307), wk = 0.0031746 k( 67) = ( -0.0932021 0.0932022 0.4517358), wk = 0.0031746 k( 68) = ( -0.1000970 0.1000970 0.4448410), wk = 0.0031746 k( 69) = ( -0.1069919 0.1069919 0.4379461), wk = 0.0031746 k( 70) = ( -0.1138868 0.1138868 0.4310512), wk = 0.0031746 k( 71) = ( -0.1207817 0.1207817 0.4241563), wk = 0.0031746 k( 72) = ( -0.1276765 0.1276765 0.4172614), wk = 0.0031746 k( 73) = ( -0.1345714 0.1345714 0.4103666), wk = 0.0031746 k( 74) = ( -0.1414663 0.1414663 0.4034717), wk = 0.0031746 k( 75) = ( -0.1483612 0.1483612 0.3965768), wk = 0.0031746 k( 76) = ( -0.1552561 0.1552561 0.3896819), wk = 0.0031746 k( 77) = ( -0.1621509 0.1621509 0.3827871), wk = 0.0031746 k( 78) = ( -0.1690458 0.1690458 0.3758922), wk = 0.0031746 k( 79) = ( -0.1759407 0.1759407 0.3689973), wk = 0.0031746 k( 80) = ( -0.1828356 0.1828356 0.3621024), wk = 0.0031746 k( 81) = ( -0.1897304 0.1897305 0.3552075), wk = 0.0031746 k( 82) = ( -0.1966253 0.1966253 0.3483127), wk = 0.0031746 k( 83) = ( -0.2035202 0.2035202 0.3414178), wk = 0.0031746 k( 84) = ( -0.2104151 0.2104151 0.3345229), wk = 0.0031746 k( 85) = ( -0.2173100 0.2173100 0.3276280), wk = 0.0031746 k( 86) = ( -0.2242049 0.2242049 0.3207332), wk = 0.0031746 k( 87) = ( -0.2310997 0.2310997 0.3138383), wk = 0.0031746 k( 88) = ( -0.2379946 0.2379946 0.3069434), wk = 0.0031746 k( 89) = ( -0.2448895 0.2448895 0.3000485), wk = 0.0031746 k( 90) = ( -0.2517844 0.2517844 0.2931536), wk = 0.0031746 k( 91) = ( -0.2586792 0.2586792 0.2862588), wk = 0.0031746 k( 92) = ( -0.2655741 0.2655741 0.2793639), wk = 0.0031746 k( 93) = ( -0.2724690 0.2724690 0.2724690), wk = 0.0031746 k( 94) = ( -0.2724690 0.2724690 0.2724690), wk = 0.0031746 k( 95) = ( -0.2656573 0.2656573 0.2656573), wk = 0.0031746 k( 96) = ( -0.2588455 0.2588456 0.2588455), wk = 0.0031746 k( 97) = ( -0.2520338 0.2520338 0.2520338), wk = 0.0031746 k( 98) = ( -0.2452221 0.2452221 0.2452221), wk = 0.0031746 k( 99) = ( -0.2384104 0.2384104 0.2384104), wk = 0.0031746 k( 100) = ( -0.2315986 0.2315986 0.2315986), wk = 0.0031746 k( 101) = ( -0.2247869 0.2247869 0.2247869), wk = 0.0031746 k( 102) = ( -0.2179752 0.2179752 0.2179752), wk = 0.0031746 k( 103) = ( -0.2111635 0.2111635 0.2111635), wk = 0.0031746 k( 104) = ( -0.2043517 0.2043518 0.2043518), wk = 0.0031746 k( 105) = ( -0.1975400 0.1975400 0.1975400), wk = 0.0031746 k( 106) = ( -0.1907283 0.1907283 0.1907283), wk = 0.0031746 k( 107) = ( -0.1839166 0.1839166 0.1839166), wk = 0.0031746 k( 108) = ( -0.1771049 0.1771049 0.1771048), wk = 0.0031746 k( 109) = ( -0.1702931 0.1702931 0.1702931), wk = 0.0031746 k( 110) = ( -0.1634814 0.1634814 0.1634814), wk = 0.0031746 k( 111) = ( -0.1566697 0.1566697 0.1566697), wk = 0.0031746 k( 112) = ( -0.1498579 0.1498579 0.1498579), wk = 0.0031746 k( 113) = ( -0.1430462 0.1430462 0.1430462), wk = 0.0031746 k( 114) = ( -0.1362345 0.1362345 0.1362345), wk = 0.0031746 k( 115) = ( -0.1294228 0.1294228 0.1294228), wk = 0.0031746 k( 116) = ( -0.1226110 0.1226111 0.1226110), wk = 0.0031746 k( 117) = ( -0.1157993 0.1157993 0.1157993), wk = 0.0031746 k( 118) = ( -0.1089876 0.1089876 0.1089876), wk = 0.0031746 k( 119) = ( -0.1021759 0.1021759 0.1021759), wk = 0.0031746 k( 120) = ( -0.0953641 0.0953642 0.0953641), wk = 0.0031746 k( 121) = ( -0.0885524 0.0885524 0.0885524), wk = 0.0031746 k( 122) = ( -0.0817407 0.0817407 0.0817407), wk = 0.0031746 k( 123) = ( -0.0749290 0.0749290 0.0749290), wk = 0.0031746 k( 124) = ( -0.0681173 0.0681173 0.0681173), wk = 0.0031746 k( 125) = ( -0.0613055 0.0613055 0.0613055), wk = 0.0031746 k( 126) = ( -0.0544938 0.0544938 0.0544938), wk = 0.0031746 k( 127) = ( -0.0476821 0.0476821 0.0476821), wk = 0.0031746 k( 128) = ( -0.0408703 0.0408703 0.0408703), wk = 0.0031746 k( 129) = ( -0.0340586 0.0340586 0.0340586), wk = 0.0031746 k( 130) = ( -0.0272469 0.0272469 0.0272469), wk = 0.0031746 k( 131) = ( -0.0204352 0.0204352 0.0204352), wk = 0.0031746 k( 132) = ( -0.0136235 0.0136234 0.0136235), wk = 0.0031746 k( 133) = ( -0.0068117 0.0068117 0.0068117), wk = 0.0031746 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 136) = ( 0.0227273 0.0227273 -0.0227273), wk = 0.0031746 k( 137) = ( 0.0454546 0.0454545 -0.0454546), wk = 0.0031746 k( 138) = ( 0.0681818 0.0681818 -0.0681818), wk = 0.0031746 k( 139) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0031746 k( 140) = ( 0.1136364 0.1136364 -0.1136364), wk = 0.0031746 k( 141) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0031746 k( 142) = ( 0.1590909 0.1590909 -0.1590909), wk = 0.0031746 k( 143) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0031746 k( 144) = ( 0.2045454 0.2045454 -0.2045454), wk = 0.0031746 k( 145) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0031746 k( 146) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0031746 k( 147) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0031746 k( 148) = ( 0.2954545 0.2954545 -0.2954545), wk = 0.0031746 k( 149) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0031746 k( 150) = ( 0.3409091 0.3409091 -0.3409091), wk = 0.0031746 k( 151) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0031746 k( 152) = ( 0.3863636 0.3863636 -0.3863636), wk = 0.0031746 k( 153) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0031746 k( 154) = ( 0.4318182 0.4318182 -0.4318182), wk = 0.0031746 k( 155) = ( 0.4545455 0.4545454 -0.4545454), wk = 0.0031746 k( 156) = ( 0.4772727 0.4772727 -0.4772727), wk = 0.0031746 k( 157) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031746 k( 158) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031746 k( 159) = ( 0.4931051 0.5068949 -0.4931051), wk = 0.0031746 k( 160) = ( 0.4862102 0.5137898 -0.4862102), wk = 0.0031746 k( 161) = ( 0.4793154 0.5206846 -0.4793154), wk = 0.0031746 k( 162) = ( 0.4724205 0.5275795 -0.4724205), wk = 0.0031746 k( 163) = ( 0.4655256 0.5344744 -0.4655256), wk = 0.0031746 k( 164) = ( 0.4586307 0.5413693 -0.4586307), wk = 0.0031746 k( 165) = ( 0.4517358 0.5482641 -0.4517358), wk = 0.0031746 k( 166) = ( 0.4448410 0.5551590 -0.4448410), wk = 0.0031746 k( 167) = ( 0.4379461 0.5620539 -0.4379461), wk = 0.0031746 k( 168) = ( 0.4310512 0.5689488 -0.4310512), wk = 0.0031746 k( 169) = ( 0.4241563 0.5758437 -0.4241563), wk = 0.0031746 k( 170) = ( 0.4172614 0.5827385 -0.4172614), wk = 0.0031746 k( 171) = ( 0.4103666 0.5896334 -0.4103666), wk = 0.0031746 k( 172) = ( 0.4034717 0.5965283 -0.4034717), wk = 0.0031746 k( 173) = ( 0.3965768 0.6034232 -0.3965768), wk = 0.0031746 k( 174) = ( 0.3896819 0.6103181 -0.3896819), wk = 0.0031746 k( 175) = ( 0.3827871 0.6172129 -0.3827871), wk = 0.0031746 k( 176) = ( 0.3758922 0.6241078 -0.3758922), wk = 0.0031746 k( 177) = ( 0.3689973 0.6310027 -0.3689973), wk = 0.0031746 k( 178) = ( 0.3621024 0.6378976 -0.3621024), wk = 0.0031746 k( 179) = ( 0.3552075 0.6447925 -0.3552075), wk = 0.0031746 k( 180) = ( 0.3483127 0.6516873 -0.3483127), wk = 0.0031746 k( 181) = ( 0.3414178 0.6585822 -0.3414178), wk = 0.0031746 k( 182) = ( 0.3345229 0.6654771 -0.3345229), wk = 0.0031746 k( 183) = ( 0.3276280 0.6723720 -0.3276280), wk = 0.0031746 k( 184) = ( 0.3207332 0.6792668 -0.3207332), wk = 0.0031746 k( 185) = ( 0.3138383 0.6861617 -0.3138383), wk = 0.0031746 k( 186) = ( 0.3069434 0.6930566 -0.3069434), wk = 0.0031746 k( 187) = ( 0.3000485 0.6999515 -0.3000485), wk = 0.0031746 k( 188) = ( 0.2931536 0.7068464 -0.2931536), wk = 0.0031746 k( 189) = ( 0.2862588 0.7137412 -0.2862588), wk = 0.0031746 k( 190) = ( 0.2793639 0.7206361 -0.2793639), wk = 0.0031746 k( 191) = ( 0.2724690 0.7275310 -0.2724690), wk = 0.0031746 k( 192) = ( 0.2724690 0.7275310 -0.2724690), wk = 0.0031746 k( 193) = ( 0.2497632 0.7085701 -0.2497632), wk = 0.0031746 k( 194) = ( 0.2270575 0.6896092 -0.2270575), wk = 0.0031746 k( 195) = ( 0.2043517 0.6706482 -0.2043517), wk = 0.0031746 k( 196) = ( 0.1816460 0.6516873 -0.1816460), wk = 0.0031746 k( 197) = ( 0.1589403 0.6327264 -0.1589403), wk = 0.0031746 k( 198) = ( 0.1362345 0.6137655 -0.1362345), wk = 0.0031746 k( 199) = ( 0.1135287 0.5948046 -0.1135287), wk = 0.0031746 k( 200) = ( 0.0908230 0.5758437 -0.0908230), wk = 0.0031746 k( 201) = ( 0.0681173 0.5568828 -0.0681173), wk = 0.0031746 k( 202) = ( 0.0454115 0.5379218 -0.0454115), wk = 0.0031746 k( 203) = ( 0.0227058 0.5189609 -0.0227057), wk = 0.0031746 k( 204) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031746 k( 205) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031746 k( 206) = ( 0.0067568 0.4932432 0.0067568), wk = 0.0031746 k( 207) = ( 0.0135135 0.4864865 0.0135135), wk = 0.0031746 k( 208) = ( 0.0202703 0.4797297 0.0202703), wk = 0.0031746 k( 209) = ( 0.0270270 0.4729730 0.0270270), wk = 0.0031746 k( 210) = ( 0.0337838 0.4662162 0.0337838), wk = 0.0031746 k( 211) = ( 0.0405405 0.4594595 0.0405405), wk = 0.0031746 k( 212) = ( 0.0472973 0.4527027 0.0472973), wk = 0.0031746 k( 213) = ( 0.0540540 0.4459459 0.0540541), wk = 0.0031746 k( 214) = ( 0.0608108 0.4391892 0.0608108), wk = 0.0031746 k( 215) = ( 0.0675676 0.4324324 0.0675676), wk = 0.0031746 k( 216) = ( 0.0743243 0.4256757 0.0743243), wk = 0.0031746 k( 217) = ( 0.0810811 0.4189189 0.0810811), wk = 0.0031746 k( 218) = ( 0.0878378 0.4121622 0.0878378), wk = 0.0031746 k( 219) = ( 0.0945946 0.4054054 0.0945946), wk = 0.0031746 k( 220) = ( 0.1013514 0.3986486 0.1013513), wk = 0.0031746 k( 221) = ( 0.1081081 0.3918919 0.1081081), wk = 0.0031746 k( 222) = ( 0.1148649 0.3851351 0.1148649), wk = 0.0031746 k( 223) = ( 0.1216216 0.3783784 0.1216216), wk = 0.0031746 k( 224) = ( 0.1283784 0.3716216 0.1283784), wk = 0.0031746 k( 225) = ( 0.1351351 0.3648649 0.1351351), wk = 0.0031746 k( 226) = ( 0.1418919 0.3581081 0.1418919), wk = 0.0031746 k( 227) = ( 0.1486486 0.3513514 0.1486487), wk = 0.0031746 k( 228) = ( 0.1554054 0.3445946 0.1554054), wk = 0.0031746 k( 229) = ( 0.1621622 0.3378378 0.1621622), wk = 0.0031746 k( 230) = ( 0.1689189 0.3310811 0.1689189), wk = 0.0031746 k( 231) = ( 0.1756757 0.3243243 0.1756757), wk = 0.0031746 k( 232) = ( 0.1824324 0.3175676 0.1824324), wk = 0.0031746 k( 233) = ( 0.1891892 0.3108108 0.1891892), wk = 0.0031746 k( 234) = ( 0.1959460 0.3040541 0.1959460), wk = 0.0031746 k( 235) = ( 0.2027027 0.2972973 0.2027027), wk = 0.0031746 k( 236) = ( 0.2094595 0.2905405 0.2094595), wk = 0.0031746 k( 237) = ( 0.2162162 0.2837838 0.2162162), wk = 0.0031746 k( 238) = ( 0.2229730 0.2770270 0.2229730), wk = 0.0031746 k( 239) = ( 0.2297297 0.2702703 0.2297297), wk = 0.0031746 k( 240) = ( 0.2364865 0.2635135 0.2364865), wk = 0.0031746 k( 241) = ( 0.2432432 0.2567568 0.2432432), wk = 0.0031746 k( 242) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031746 k( 243) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031746 k( 244) = ( 0.2708333 0.2708333 0.2254218), wk = 0.0031746 k( 245) = ( 0.2916667 0.2916667 0.2008437), wk = 0.0031746 k( 246) = ( 0.3125000 0.3125000 0.1762655), wk = 0.0031746 k( 247) = ( 0.3333333 0.3333333 0.1516873), wk = 0.0031746 k( 248) = ( 0.3541667 0.3541667 0.1271092), wk = 0.0031746 k( 249) = ( 0.3750000 0.3750000 0.1025310), wk = 0.0031746 k( 250) = ( 0.3958333 0.3958333 0.0779528), wk = 0.0031746 k( 251) = ( 0.4166667 0.4166667 0.0533747), wk = 0.0031746 k( 252) = ( 0.4375000 0.4375000 0.0287965), wk = 0.0031746 k( 253) = ( 0.4583333 0.4583333 0.0042183), wk = 0.0031746 k( 254) = ( 0.4791667 0.4791667 -0.0203598), wk = 0.0031746 k( 255) = ( 0.5000000 0.5000000 -0.0449380), wk = 0.0031746 k( 256) = ( 0.5000000 0.5000000 -0.0449380), wk = 0.0031746 k( 257) = ( 0.5000000 0.5000000 -0.0546202), wk = 0.0031746 k( 258) = ( 0.5000000 0.5000000 -0.0643023), wk = 0.0031746 k( 259) = ( 0.5000000 0.5000000 -0.0739845), wk = 0.0031746 k( 260) = ( 0.5000000 0.5000000 -0.0836667), wk = 0.0031746 k( 261) = ( 0.5000000 0.5000000 -0.0933488), wk = 0.0031746 k( 262) = ( 0.5000000 0.5000000 -0.1030310), wk = 0.0031746 k( 263) = ( 0.5000000 0.5000000 -0.1127132), wk = 0.0031746 k( 264) = ( 0.5000000 0.5000000 -0.1223954), wk = 0.0031746 k( 265) = ( 0.5000000 0.5000000 -0.1320775), wk = 0.0031746 k( 266) = ( 0.5000000 0.5000000 -0.1417597), wk = 0.0031746 k( 267) = ( 0.5000000 0.5000000 -0.1514419), wk = 0.0031746 k( 268) = ( 0.5000000 0.5000000 -0.1611240), wk = 0.0031746 k( 269) = ( 0.5000000 0.5000000 -0.1708062), wk = 0.0031746 k( 270) = ( 0.5000000 0.5000000 -0.1804884), wk = 0.0031746 k( 271) = ( 0.5000000 0.5000000 -0.1901705), wk = 0.0031746 k( 272) = ( 0.5000000 0.5000000 -0.1998527), wk = 0.0031746 k( 273) = ( 0.5000000 0.5000000 -0.2095349), wk = 0.0031746 k( 274) = ( 0.5000000 0.5000000 -0.2192171), wk = 0.0031746 k( 275) = ( 0.5000000 0.5000000 -0.2288992), wk = 0.0031746 k( 276) = ( 0.5000000 0.5000000 -0.2385814), wk = 0.0031746 k( 277) = ( 0.5000000 0.5000000 -0.2482636), wk = 0.0031746 k( 278) = ( 0.5000000 0.5000000 -0.2579457), wk = 0.0031746 k( 279) = ( 0.5000000 0.5000000 -0.2676279), wk = 0.0031746 k( 280) = ( 0.5000000 0.5000000 -0.2773101), wk = 0.0031746 k( 281) = ( 0.5000000 0.5000000 -0.2869923), wk = 0.0031746 k( 282) = ( 0.5000000 0.5000000 -0.2966744), wk = 0.0031746 k( 283) = ( 0.5000000 0.5000000 -0.3063566), wk = 0.0031746 k( 284) = ( 0.5000000 0.5000000 -0.3160388), wk = 0.0031746 k( 285) = ( 0.5000000 0.5000000 -0.3257209), wk = 0.0031746 k( 286) = ( 0.5000000 0.5000000 -0.3354031), wk = 0.0031746 k( 287) = ( 0.5000000 0.5000000 -0.3450853), wk = 0.0031746 k( 288) = ( 0.5000000 0.5000000 -0.3547674), wk = 0.0031746 k( 289) = ( 0.5000000 0.5000000 -0.3644496), wk = 0.0031746 k( 290) = ( 0.5000000 0.5000000 -0.3741318), wk = 0.0031746 k( 291) = ( 0.5000000 0.5000000 -0.3838140), wk = 0.0031746 k( 292) = ( 0.5000000 0.5000000 -0.3934961), wk = 0.0031746 k( 293) = ( 0.5000000 0.5000000 -0.4031783), wk = 0.0031746 k( 294) = ( 0.5000000 0.5000000 -0.4128605), wk = 0.0031746 k( 295) = ( 0.5000000 0.5000000 -0.4225426), wk = 0.0031746 k( 296) = ( 0.5000000 0.5000000 -0.4322248), wk = 0.0031746 k( 297) = ( 0.5000000 0.5000000 -0.4419070), wk = 0.0031746 k( 298) = ( 0.5000000 0.5000000 -0.4515891), wk = 0.0031746 k( 299) = ( 0.5000000 0.5000000 -0.4612713), wk = 0.0031746 k( 300) = ( 0.5000000 0.5000000 -0.4709535), wk = 0.0031746 k( 301) = ( 0.5000000 0.5000000 -0.4806357), wk = 0.0031746 k( 302) = ( 0.5000000 0.5000000 -0.4903178), wk = 0.0031746 k( 303) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031746 k( 304) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 305) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0031746 k( 306) = ( 0.0454546 0.0454545 0.4545455), wk = 0.0031746 k( 307) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0031746 k( 308) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0031746 k( 309) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0031746 k( 310) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0031746 k( 311) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0031746 k( 312) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0031746 k( 313) = ( 0.2045454 0.2045454 0.2954546), wk = 0.0031746 k( 314) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0031746 k( 315) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031746 Dense grid: 132853 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 89595 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 640, 50) NL pseudopotentials 0.91 Mb ( 320, 186) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.03 Mb ( 3690) G-vector shells 0.01 Mb ( 1677) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 640, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.28 Mb ( 186, 2, 50) The potential is recalculated from file : ./Cs2HgO2.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.9 secs Computing kpt #: 2 total cpu time spent up to now is 8.9 secs Computing kpt #: 3 total cpu time spent up to now is 11.8 secs Computing kpt #: 4 total cpu time spent up to now is 14.7 secs Computing kpt #: 5 total cpu time spent up to now is 17.9 secs Computing kpt #: 6 total cpu time spent up to now is 21.1 secs Computing kpt #: 7 total cpu time spent up to now is 23.9 secs Computing kpt #: 8 total cpu time spent up to now is 27.1 secs Computing kpt #: 9 total cpu time spent up to now is 30.2 secs Computing kpt #: 10 total cpu time spent up to now is 33.4 secs Computing kpt #: 11 total cpu time spent up to now is 36.3 secs Computing kpt #: 12 total cpu time spent up to now is 39.1 secs Computing kpt #: 13 total cpu time spent up to now is 41.9 secs Computing kpt #: 14 total cpu time spent up to now is 44.7 secs Computing kpt #: 15 total cpu time spent up to now is 47.4 secs Computing kpt #: 16 total cpu time spent up to now is 50.1 secs Computing kpt #: 17 total cpu time spent up to now is 53.3 secs Computing kpt #: 18 total cpu time spent up to now is 56.1 secs Computing kpt #: 19 total cpu time spent up to now is 58.9 secs Computing kpt #: 20 total cpu time spent up to now is 61.6 secs Computing kpt #: 21 total cpu time spent up to now is 64.4 secs Computing kpt #: 22 total cpu time spent up to now is 67.2 secs Computing kpt #: 23 total cpu time spent up to now is 70.0 secs Computing kpt #: 24 total cpu time spent up to now is 73.1 secs Computing kpt #: 25 total cpu time spent up to now is 76.3 secs Computing kpt #: 26 total cpu time spent up to now is 79.8 secs Computing kpt #: 27 total cpu time spent up to now is 83.1 secs Computing kpt #: 28 total cpu time spent up to now is 86.3 secs Computing kpt #: 29 total cpu time spent up to now is 89.6 secs Computing kpt #: 30 total cpu time spent up to now is 92.8 secs Computing kpt #: 31 total cpu time spent up to now is 95.9 secs Computing kpt #: 32 total cpu time spent up to now is 99.1 secs Computing kpt #: 33 total cpu time spent up to now is 102.3 secs Computing kpt #: 34 total cpu time spent up to now is 105.4 secs Computing kpt #: 35 total cpu time spent up to now is 108.5 secs Computing kpt #: 36 total cpu time spent up to now is 111.6 secs Computing kpt #: 37 total cpu time spent up to now is 114.7 secs Computing kpt #: 38 total cpu time spent up to now is 117.9 secs Computing kpt #: 39 total cpu time spent up to now is 121.0 secs Computing kpt #: 40 total cpu time spent up to now is 124.2 secs Computing kpt #: 41 total cpu time spent up to now is 127.2 secs Computing kpt #: 42 total cpu time spent up to now is 130.3 secs Computing kpt #: 43 total cpu time spent up to now is 133.4 secs Computing kpt #: 44 total cpu time spent up to now is 136.5 secs Computing kpt #: 45 total cpu time spent up to now is 139.6 secs Computing kpt #: 46 total cpu time spent up to now is 142.6 secs Computing kpt #: 47 total cpu time spent up to now is 145.6 secs Computing kpt #: 48 total cpu time spent up to now is 148.6 secs Computing kpt #: 49 total cpu time spent up to now is 151.6 secs Computing kpt #: 50 total cpu time spent up to now is 154.5 secs Computing kpt #: 51 total cpu time spent up to now is 157.5 secs Computing kpt #: 52 total cpu time spent up to now is 160.5 secs Computing kpt #: 53 total cpu time spent up to now is 163.4 secs Computing kpt #: 54 total cpu time spent up to now is 166.3 secs Computing kpt #: 55 total cpu time spent up to now is 169.3 secs Computing kpt #: 56 total cpu time spent up to now is 171.9 secs Computing kpt #: 57 total cpu time spent up to now is 174.9 secs Computing kpt #: 58 total cpu time spent up to now is 177.6 secs Computing kpt #: 59 total cpu time spent up to now is 180.6 secs Computing kpt #: 60 total cpu time spent up to now is 183.5 secs Computing kpt #: 61 total cpu time spent up to now is 186.5 secs Computing kpt #: 62 total cpu time spent up to now is 189.1 secs Computing kpt #: 63 total cpu time spent up to now is 191.8 secs Computing kpt #: 64 total cpu time spent up to now is 194.8 secs Computing kpt #: 65 total cpu time spent up to now is 197.8 secs Computing kpt #: 66 total cpu time spent up to now is 200.8 secs Computing kpt #: 67 total cpu time spent up to now is 203.7 secs Computing kpt #: 68 total cpu time spent up to now is 206.7 secs Computing kpt #: 69 total cpu time spent up to now is 209.7 secs Computing kpt #: 70 total cpu time spent up to now is 212.7 secs Computing kpt #: 71 total cpu time spent up to now is 215.7 secs Computing kpt #: 72 total cpu time spent up to now is 218.7 secs Computing kpt #: 73 total cpu time spent up to now is 221.7 secs Computing kpt #: 74 total cpu time spent up to now is 224.7 secs Computing kpt #: 75 total cpu time spent up to now is 227.6 secs Computing kpt #: 76 total cpu time spent up to now is 230.6 secs Computing kpt #: 77 total cpu time spent up to now is 233.6 secs Computing kpt #: 78 total cpu time spent up to now is 236.3 secs Computing kpt #: 79 total cpu time spent up to now is 239.0 secs Computing kpt #: 80 total cpu time spent up to now is 241.6 secs Computing kpt #: 81 total cpu time spent up to now is 244.3 secs Computing kpt #: 82 total cpu time spent up to now is 247.0 secs Computing kpt #: 83 total cpu time spent up to now is 249.7 secs Computing kpt #: 84 total cpu time spent up to now is 252.3 secs Computing kpt #: 85 total cpu time spent up to now is 255.0 secs Computing kpt #: 86 total cpu time spent up to now is 257.7 secs Computing kpt #: 87 total cpu time spent up to now is 260.4 secs Computing kpt #: 88 total cpu time spent up to now is 263.0 secs Computing kpt #: 89 total cpu time spent up to now is 265.7 secs Computing kpt #: 90 total cpu time spent up to now is 268.3 secs Computing kpt #: 91 total cpu time spent up to now is 271.0 secs Computing kpt #: 92 total cpu time spent up to now is 273.7 secs Computing kpt #: 93 total cpu time spent up to now is 276.3 secs Computing kpt #: 94 total cpu time spent up to now is 279.0 secs Computing kpt #: 95 total cpu time spent up to now is 281.6 secs Computing kpt #: 96 total cpu time spent up to now is 284.3 secs Computing kpt #: 97 total cpu time spent up to now is 286.9 secs Computing kpt #: 98 total cpu time spent up to now is 289.5 secs Computing kpt #: 99 total cpu time spent up to now is 292.2 secs Computing kpt #: 100 total cpu time spent up to now is 294.8 secs Computing kpt #: 101 total cpu time spent up to now is 297.5 secs Computing kpt #: 102 total cpu time spent up to now is 300.2 secs Computing kpt #: 103 total cpu time spent up to now is 302.8 secs Computing kpt #: 104 total cpu time spent up to now is 305.5 secs Computing kpt #: 105 total cpu time spent up to now is 308.2 secs Computing kpt #: 106 total cpu time spent up to now is 310.9 secs Computing kpt #: 107 total cpu time spent up to now is 313.6 secs Computing kpt #: 108 total cpu time spent up to now is 316.3 secs Computing kpt #: 109 total cpu time spent up to now is 319.0 secs Computing kpt #: 110 total cpu time spent up to now is 321.8 secs Computing kpt #: 111 total cpu time spent up to now is 324.5 secs Computing kpt #: 112 total cpu time spent up to now is 327.6 secs Computing kpt #: 113 total cpu time spent up to now is 330.7 secs Computing kpt #: 114 total cpu time spent up to now is 333.8 secs Computing kpt #: 115 total cpu time spent up to now is 337.0 secs Computing kpt #: 116 total cpu time spent up to now is 340.1 secs Computing kpt #: 117 total cpu time spent up to now is 343.2 secs Computing kpt #: 118 total cpu time spent up to now is 346.3 secs Computing kpt #: 119 total cpu time spent up to now is 349.4 secs Computing kpt #: 120 total cpu time spent up to now is 352.6 secs Computing kpt #: 121 total cpu time spent up to now is 355.9 secs Computing kpt #: 122 total cpu time spent up to now is 359.0 secs Computing kpt #: 123 total cpu time spent up to now is 361.9 secs Computing kpt #: 124 total cpu time spent up to now is 365.0 secs Computing kpt #: 125 total cpu time spent up to now is 367.8 secs Computing kpt #: 126 total cpu time spent up to now is 370.6 secs Computing kpt #: 127 total cpu time spent up to now is 373.5 secs Computing kpt #: 128 total cpu time spent up to now is 376.3 secs Computing kpt #: 129 total cpu time spent up to now is 379.1 secs Computing kpt #: 130 total cpu time spent up to now is 382.0 secs Computing kpt #: 131 total cpu time spent up to now is 384.8 secs Computing kpt #: 132 total cpu time spent up to now is 387.6 secs Computing kpt #: 133 total cpu time spent up to now is 390.5 secs Computing kpt #: 134 total cpu time spent up to now is 393.6 secs Computing kpt #: 135 total cpu time spent up to now is 396.6 secs Computing kpt #: 136 total cpu time spent up to now is 399.5 secs Computing kpt #: 137 total cpu time spent up to now is 402.6 secs Computing kpt #: 138 total cpu time spent up to now is 405.7 secs Computing kpt #: 139 total cpu time spent up to now is 408.9 secs Computing kpt #: 140 total cpu time spent up to now is 412.2 secs Computing kpt #: 141 total cpu time spent up to now is 415.5 secs Computing kpt #: 142 total cpu time spent up to now is 418.8 secs Computing kpt #: 143 total cpu time spent up to now is 422.1 secs Computing kpt #: 144 total cpu time spent up to now is 425.8 secs Computing kpt #: 145 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 430.7 secs Computing kpt #: 146 total cpu time spent up to now is 433.7 secs Computing kpt #: 147 total cpu time spent up to now is 436.8 secs Computing kpt #: 148 total cpu time spent up to now is 440.0 secs Computing kpt #: 149 total cpu time spent up to now is 443.3 secs Computing kpt #: 150 total cpu time spent up to now is 446.2 secs Computing kpt #: 151 total cpu time spent up to now is 449.1 secs Computing kpt #: 152 total cpu time spent up to now is 452.0 secs Computing kpt #: 153 total cpu time spent up to now is 455.1 secs Computing kpt #: 154 total cpu time spent up to now is 457.9 secs Computing kpt #: 155 total cpu time spent up to now is 460.7 secs Computing kpt #: 156 total cpu time spent up to now is 463.5 secs Computing kpt #: 157 total cpu time spent up to now is 466.3 secs Computing kpt #: 158 total cpu time spent up to now is 469.0 secs Computing kpt #: 159 total cpu time spent up to now is 471.8 secs Computing kpt #: 160 total cpu time spent up to now is 474.6 secs Computing kpt #: 161 total cpu time spent up to now is 477.4 secs Computing kpt #: 162 total cpu time spent up to now is 480.3 secs Computing kpt #: 163 total cpu time spent up to now is 483.1 secs Computing kpt #: 164 total cpu time spent up to now is 486.0 secs Computing kpt #: 165 total cpu time spent up to now is 488.9 secs Computing kpt #: 166 total cpu time spent up to now is 491.8 secs Computing kpt #: 167 total cpu time spent up to now is 495.0 secs Computing kpt #: 168 total cpu time spent up to now is 498.2 secs Computing kpt #: 169 total cpu time spent up to now is 501.1 secs Computing kpt #: 170 total cpu time spent up to now is 504.3 secs Computing kpt #: 171 total cpu time spent up to now is 507.7 secs Computing kpt #: 172 total cpu time spent up to now is 510.8 secs Computing kpt #: 173 total cpu time spent up to now is 514.1 secs Computing kpt #: 174 total cpu time spent up to now is 517.0 secs Computing kpt #: 175 total cpu time spent up to now is 520.1 secs Computing kpt #: 176 total cpu time spent up to now is 523.2 secs Computing kpt #: 177 total cpu time spent up to now is 526.3 secs Computing kpt #: 178 total cpu time spent up to now is 529.5 secs Computing kpt #: 179 total cpu time spent up to now is 532.7 secs Computing kpt #: 180 total cpu time spent up to now is 535.9 secs Computing kpt #: 181 total cpu time spent up to now is 539.2 secs Computing kpt #: 182 total cpu time spent up to now is 542.4 secs Computing kpt #: 183 total cpu time spent up to now is 545.5 secs Computing kpt #: 184 total cpu time spent up to now is 548.5 secs Computing kpt #: 185 total cpu time spent up to now is 551.3 secs Computing kpt #: 186 total cpu time spent up to now is 554.0 secs Computing kpt #: 187 total cpu time spent up to now is 556.7 secs Computing kpt #: 188 total cpu time spent up to now is 559.4 secs Computing kpt #: 189 total cpu time spent up to now is 562.1 secs Computing kpt #: 190 total cpu time spent up to now is 564.7 secs Computing kpt #: 191 total cpu time spent up to now is 567.4 secs Computing kpt #: 192 total cpu time spent up to now is 570.1 secs Computing kpt #: 193 total cpu time spent up to now is 572.7 secs Computing kpt #: 194 total cpu time spent up to now is 575.4 secs Computing kpt #: 195 total cpu time spent up to now is 578.0 secs Computing kpt #: 196 total cpu time spent up to now is 580.6 secs Computing kpt #: 197 total cpu time spent up to now is 583.3 secs Computing kpt #: 198 total cpu time spent up to now is 585.9 secs Computing kpt #: 199 total cpu time spent up to now is 588.5 secs Computing kpt #: 200 total cpu time spent up to now is 591.2 secs Computing kpt #: 201 total cpu time spent up to now is 593.8 secs Computing kpt #: 202 total cpu time spent up to now is 596.4 secs Computing kpt #: 203 total cpu time spent up to now is 599.0 secs Computing kpt #: 204 total cpu time spent up to now is 601.6 secs Computing kpt #: 205 total cpu time spent up to now is 604.2 secs Computing kpt #: 206 total cpu time spent up to now is 606.8 secs Computing kpt #: 207 total cpu time spent up to now is 609.4 secs Computing kpt #: 208 total cpu time spent up to now is 612.0 secs Computing kpt #: 209 total cpu time spent up to now is 614.7 secs Computing kpt #: 210 total cpu time spent up to now is 617.3 secs Computing kpt #: 211 total cpu time spent up to now is 620.0 secs Computing kpt #: 212 total cpu time spent up to now is 622.6 secs Computing kpt #: 213 total cpu time spent up to now is 625.3 secs Computing kpt #: 214 total cpu time spent up to now is 628.0 secs Computing kpt #: 215 total cpu time spent up to now is 630.7 secs Computing kpt #: 216 total cpu time spent up to now is 633.4 secs Computing kpt #: 217 total cpu time spent up to now is 636.1 secs Computing kpt #: 218 total cpu time spent up to now is 638.8 secs Computing kpt #: 219 total cpu time spent up to now is 641.5 secs Computing kpt #: 220 total cpu time spent up to now is 644.2 secs Computing kpt #: 221 total cpu time spent up to now is 646.9 secs Computing kpt #: 222 total cpu time spent up to now is 649.6 secs Computing kpt #: 223 total cpu time spent up to now is 652.3 secs Computing kpt #: 224 total cpu time spent up to now is 655.5 secs Computing kpt #: 225 total cpu time spent up to now is 658.2 secs Computing kpt #: 226 total cpu time spent up to now is 660.9 secs Computing kpt #: 227 total cpu time spent up to now is 663.6 secs Computing kpt #: 228 total cpu time spent up to now is 666.2 secs Computing kpt #: 229 total cpu time spent up to now is 668.9 secs Computing kpt #: 230 total cpu time spent up to now is 671.7 secs Computing kpt #: 231 total cpu time spent up to now is 674.4 secs Computing kpt #: 232 total cpu time spent up to now is 677.1 secs Computing kpt #: 233 total cpu time spent up to now is 680.1 secs Computing kpt #: 234 total cpu time spent up to now is 682.9 secs Computing kpt #: 235 total cpu time spent up to now is 685.9 secs Computing kpt #: 236 total cpu time spent up to now is 688.9 secs Computing kpt #: 237 total cpu time spent up to now is 692.0 secs Computing kpt #: 238 total cpu time spent up to now is 695.0 secs Computing kpt #: 239 total cpu time spent up to now is 698.1 secs Computing kpt #: 240 total cpu time spent up to now is 701.1 secs Computing kpt #: 241 total cpu time spent up to now is 704.1 secs Computing kpt #: 242 total cpu time spent up to now is 706.8 secs Computing kpt #: 243 total cpu time spent up to now is 709.8 secs Computing kpt #: 244 total cpu time spent up to now is 713.1 secs Computing kpt #: 245 total cpu time spent up to now is 717.0 secs Computing kpt #: 246 total cpu time spent up to now is 720.3 secs Computing kpt #: 247 total cpu time spent up to now is 723.9 secs Computing kpt #: 248 total cpu time spent up to now is 727.1 secs Computing kpt #: 249 total cpu time spent up to now is 730.3 secs Computing kpt #: 250 total cpu time spent up to now is 733.4 secs Computing kpt #: 251 total cpu time spent up to now is 736.4 secs Computing kpt #: 252 total cpu time spent up to now is 739.1 secs Computing kpt #: 253 total cpu time spent up to now is 741.8 secs Computing kpt #: 254 total cpu time spent up to now is 744.8 secs Computing kpt #: 255 total cpu time spent up to now is 747.8 secs Computing kpt #: 256 total cpu time spent up to now is 750.7 secs Computing kpt #: 257 total cpu time spent up to now is 753.4 secs Computing kpt #: 258 total cpu time spent up to now is 756.4 secs Computing kpt #: 259 total cpu time spent up to now is 759.1 secs Computing kpt #: 260 total cpu time spent up to now is 762.1 secs Computing kpt #: 261 total cpu time spent up to now is 765.1 secs Computing kpt #: 262 total cpu time spent up to now is 768.0 secs Computing kpt #: 263 total cpu time spent up to now is 770.9 secs Computing kpt #: 264 total cpu time spent up to now is 773.9 secs Computing kpt #: 265 total cpu time spent up to now is 776.6 secs Computing kpt #: 266 total cpu time spent up to now is 779.3 secs Computing kpt #: 267 total cpu time spent up to now is 781.9 secs Computing kpt #: 268 total cpu time spent up to now is 784.5 secs Computing kpt #: 269 total cpu time spent up to now is 787.2 secs Computing kpt #: 270 total cpu time spent up to now is 789.9 secs Computing kpt #: 271 total cpu time spent up to now is 792.8 secs Computing kpt #: 272 total cpu time spent up to now is 795.8 secs Computing kpt #: 273 total cpu time spent up to now is 798.8 secs Computing kpt #: 274 total cpu time spent up to now is 802.8 secs Computing kpt #: 275 total cpu time spent up to now is 806.0 secs Computing kpt #: 276 total cpu time spent up to now is 809.2 secs Computing kpt #: 277 total cpu time spent up to now is 812.4 secs Computing kpt #: 278 total cpu time spent up to now is 815.4 secs Computing kpt #: 279 total cpu time spent up to now is 818.4 secs Computing kpt #: 280 total cpu time spent up to now is 821.4 secs Computing kpt #: 281 total cpu time spent up to now is 824.4 secs Computing kpt #: 282 total cpu time spent up to now is 827.1 secs Computing kpt #: 283 total cpu time spent up to now is 829.9 secs Computing kpt #: 284 total cpu time spent up to now is 832.7 secs Computing kpt #: 285 total cpu time spent up to now is 835.5 secs Computing kpt #: 286 total cpu time spent up to now is 838.2 secs Computing kpt #: 287 total cpu time spent up to now is 841.0 secs Computing kpt #: 288 total cpu time spent up to now is 843.8 secs Computing kpt #: 289 total cpu time spent up to now is 846.6 secs Computing kpt #: 290 total cpu time spent up to now is 849.4 secs Computing kpt #: 291 total cpu time spent up to now is 852.4 secs Computing kpt #: 292 total cpu time spent up to now is 855.2 secs Computing kpt #: 293 total cpu time spent up to now is 858.5 secs Computing kpt #: 294 total cpu time spent up to now is 861.7 secs Computing kpt #: 295 total cpu time spent up to now is 864.9 secs Computing kpt #: 296 total cpu time spent up to now is 868.1 secs Computing kpt #: 297 total cpu time spent up to now is 870.9 secs Computing kpt #: 298 total cpu time spent up to now is 873.7 secs Computing kpt #: 299 total cpu time spent up to now is 876.5 secs Computing kpt #: 300 total cpu time spent up to now is 879.3 secs Computing kpt #: 301 total cpu time spent up to now is 882.1 secs Computing kpt #: 302 total cpu time spent up to now is 884.9 secs Computing kpt #: 303 total cpu time spent up to now is 887.6 secs Computing kpt #: 304 total cpu time spent up to now is 890.6 secs Computing kpt #: 305 total cpu time spent up to now is 893.5 secs Computing kpt #: 306 total cpu time spent up to now is 896.5 secs Computing kpt #: 307 total cpu time spent up to now is 899.5 secs Computing kpt #: 308 total cpu time spent up to now is 902.6 secs Computing kpt #: 309 total cpu time spent up to now is 905.8 secs Computing kpt #: 310 total cpu time spent up to now is 909.0 secs Computing kpt #: 311 total cpu time spent up to now is 912.5 secs Computing kpt #: 312 total cpu time spent up to now is 916.1 secs Computing kpt #: 313 total cpu time spent up to now is 919.6 secs Computing kpt #: 314 total cpu time spent up to now is 923.1 secs Computing kpt #: 315 total cpu time spent up to now is 926.1 secs ethr = 2.38E-08, avg # of iterations = 40.8 total cpu time spent up to now is 926.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11219 PWs) bands (ev): -13.4041 -13.4041 -13.1321 -13.1321 -10.3215 -10.3215 -9.7923 -9.7923 -2.4236 -2.4236 -1.6572 -1.6572 -1.5193 -1.5193 -1.3657 -1.3657 -1.1055 -1.1055 -0.6237 -0.6237 -0.1804 -0.1804 -0.1363 -0.1363 0.1248 0.1248 0.4955 0.4955 0.5823 0.5823 2.6823 2.6823 3.9386 3.9386 5.0380 5.0380 5.1901 5.1901 5.9708 5.9708 6.1409 6.1409 8.3965 8.3965 9.8800 9.8800 11.0565 11.0565 11.1435 11.1435 k = 0.0000 0.0000 0.0246 ( 11225 PWs) bands (ev): -13.4038 -13.4038 -13.1320 -13.1320 -10.3218 -10.3218 -9.7924 -9.7924 -2.4233 -2.4233 -1.6580 -1.6580 -1.5187 -1.5187 -1.3656 -1.3656 -1.1053 -1.1053 -0.6236 -0.6236 -0.1814 -0.1814 -0.1367 -0.1367 0.1257 0.1257 0.4954 0.4954 0.5824 0.5824 2.6824 2.6824 3.9387 3.9387 5.0366 5.0366 5.1886 5.1886 5.9698 5.9698 6.1398 6.1398 8.3970 8.3970 9.8830 9.8830 11.0428 11.0428 11.1566 11.1566 k = 0.0000 0.0000 0.0493 ( 11225 PWs) bands (ev): -13.4030 -13.4030 -13.1318 -13.1318 -10.3225 -10.3225 -9.7930 -9.7930 -2.4225 -2.4225 -1.6605 -1.6605 -1.5170 -1.5170 -1.3653 -1.3653 -1.1048 -1.1048 -0.6233 -0.6233 -0.1846 -0.1846 -0.1379 -0.1379 0.1284 0.1284 0.4952 0.4952 0.5828 0.5828 2.6827 2.6827 3.9390 3.9390 5.0324 5.0324 5.1842 5.1842 5.9667 5.9667 6.1366 6.1366 8.3986 8.3986 9.8919 9.8919 11.0135 11.0135 11.1843 11.1843 k = 0.0000 0.0000 0.0739 ( 11225 PWs) bands (ev): -13.4016 -13.4016 -13.1315 -13.1315 -10.3236 -10.3236 -9.7938 -9.7938 -2.4211 -2.4211 -1.6646 -1.6646 -1.5143 -1.5143 -1.3648 -1.3648 -1.1040 -1.1040 -0.6228 -0.6228 -0.1898 -0.1898 -0.1398 -0.1398 0.1326 0.1326 0.4947 0.4947 0.5834 0.5834 2.6831 2.6831 3.9396 3.9396 5.0251 5.0251 5.1775 5.1775 5.9613 5.9613 6.1316 6.1316 8.4012 8.4012 9.9067 9.9067 10.9786 10.9786 11.2160 11.2160 k = 0.0000 0.0000 0.0985 ( 11203 PWs) bands (ev): -13.3996 -13.3996 -13.1310 -13.1310 -10.3252 -10.3252 -9.7950 -9.7950 -2.4193 -2.4193 -1.6700 -1.6700 -1.5107 -1.5107 -1.3642 -1.3642 -1.1028 -1.1028 -0.6220 -0.6220 -0.1969 -0.1969 -0.1424 -0.1424 0.1382 0.1382 0.4940 0.4940 0.5842 0.5842 2.6838 2.6838 3.9403 3.9403 5.0142 5.0142 5.1693 5.1693 5.9534 5.9534 6.1252 6.1252 8.4047 8.4047 9.9274 9.9274 10.9409 10.9409 11.2487 11.2487 k = 0.0000 0.0000 0.1232 ( 11195 PWs) bands (ev): -13.3971 -13.3971 -13.1304 -13.1304 -10.3273 -10.3273 -9.7964 -9.7964 -2.4169 -2.4169 -1.6767 -1.6767 -1.5065 -1.5065 -1.3633 -1.3633 -1.1014 -1.1014 -0.6210 -0.6210 -0.2059 -0.2059 -0.1454 -0.1454 0.1449 0.1449 0.4932 0.4932 0.5853 0.5853 2.6846 2.6846 3.9414 3.9414 4.9993 4.9993 5.1604 5.1604 5.9427 5.9427 6.1181 6.1181 8.4089 8.4089 9.9539 9.9539 10.9011 10.9011 11.2808 11.2808 k = 0.0000 0.0000 0.1478 ( 11195 PWs) bands (ev): -13.3941 -13.3941 -13.1297 -13.1297 -10.3297 -10.3297 -9.7982 -9.7982 -2.4140 -2.4140 -1.6846 -1.6846 -1.5018 -1.5018 -1.3622 -1.3622 -1.0997 -1.0997 -0.6197 -0.6197 -0.2164 -0.2164 -0.1489 -0.1489 0.1523 0.1523 0.4921 0.4921 0.5867 0.5867 2.6856 2.6856 3.9426 3.9426 4.9800 4.9800 5.1517 5.1517 5.9288 5.9288 6.1108 6.1108 8.4137 8.4137 9.9860 9.9860 10.8593 10.8593 11.3114 11.3114 k = 0.0000 0.0000 0.1724 ( 11197 PWs) bands (ev): -13.3905 -13.3905 -13.1289 -13.1289 -10.3326 -10.3326 -9.8002 -9.8002 -2.4108 -2.4108 -1.6934 -1.6934 -1.4969 -1.4969 -1.3609 -1.3609 -1.0978 -1.0978 -0.6179 -0.6179 -0.2283 -0.2283 -0.1529 -0.1529 0.1603 0.1603 0.4907 0.4907 0.5882 0.5882 2.6868 2.6868 3.9441 3.9441 4.9566 4.9566 5.1438 5.1438 5.9116 5.9116 6.1039 6.1039 8.4191 8.4191 10.0236 10.0236 10.8154 10.8154 11.3393 11.3393 k = 0.0000 0.0000 0.1971 ( 11205 PWs) bands (ev): -13.3865 -13.3865 -13.1280 -13.1280 -10.3358 -10.3358 -9.8025 -9.8025 -2.4071 -2.4071 -1.7031 -1.7031 -1.4920 -1.4920 -1.3594 -1.3594 -1.0958 -1.0958 -0.6158 -0.6158 -0.2413 -0.2413 -0.1574 -0.1574 0.1685 0.1685 0.4890 0.4890 0.5900 0.5900 2.6882 2.6882 3.9458 3.9458 4.9293 4.9293 5.1368 5.1368 5.8912 5.8912 6.0978 6.0978 8.4248 8.4248 10.0666 10.0666 10.7694 10.7694 11.3634 11.3634 k = 0.0000 0.0000 0.2217 ( 11209 PWs) bands (ev): -13.3819 -13.3819 -13.1270 -13.1270 -10.3394 -10.3394 -9.8049 -9.8049 -2.4031 -2.4031 -1.7136 -1.7136 -1.4872 -1.4872 -1.3576 -1.3576 -1.0936 -1.0936 -0.6133 -0.6133 -0.2551 -0.2551 -0.1626 -0.1626 0.1767 0.1767 0.4871 0.4871 0.5919 0.5919 2.6898 2.6898 3.9477 3.9477 4.8989 4.8989 5.1310 5.1310 5.8679 5.8679 6.0926 6.0926 8.4307 8.4307 10.1147 10.1147 10.7213 10.7213 11.3826 11.3826 k = 0.0000 0.0000 0.2463 ( 11201 PWs) bands (ev): -13.3769 -13.3769 -13.1259 -13.1259 -10.3433 -10.3433 -9.8076 -9.8076 -2.3989 -2.3989 -1.7247 -1.7247 -1.4826 -1.4826 -1.3557 -1.3557 -1.0913 -1.0913 -0.6102 -0.6102 -0.2696 -0.2696 -0.1684 -0.1684 0.1848 0.1848 0.4848 0.4848 0.5941 0.5941 2.6916 2.6916 3.9499 3.9499 4.8664 4.8664 5.1260 5.1260 5.8420 5.8420 6.0885 6.0885 8.4368 8.4368 10.1678 10.1678 10.6709 10.6709 11.3965 11.3965 k = 0.0000 0.0000 0.2710 ( 11193 PWs) bands (ev): -13.3714 -13.3714 -13.1247 -13.1247 -10.3475 -10.3475 -9.8103 -9.8103 -2.3944 -2.3944 -1.7365 -1.7365 -1.4786 -1.4786 -1.3537 -1.3537 -1.0888 -1.0888 -0.6067 -0.6067 -0.2845 -0.2845 -0.1748 -0.1748 0.1925 0.1925 0.4821 0.4821 0.5963 0.5963 2.6936 2.6936 3.9524 3.9524 4.8326 4.8326 5.1218 5.1218 5.8141 5.8141 6.0853 6.0853 8.4430 8.4430 10.2255 10.2255 10.6184 10.6184 11.4051 11.4051 k = 0.0000 0.0000 0.2956 ( 11193 PWs) bands (ev): -13.3655 -13.3655 -13.1235 -13.1235 -10.3519 -10.3519 -9.8132 -9.8132 -2.3897 -2.3897 -1.7489 -1.7489 -1.4750 -1.4750 -1.3516 -1.3516 -1.0863 -1.0863 -0.6028 -0.6028 -0.2997 -0.2997 -0.1821 -0.1821 0.1997 0.1997 0.4790 0.4790 0.5987 0.5987 2.6959 2.6959 3.9551 3.9551 4.7983 4.7983 5.1183 5.1183 5.7848 5.7848 6.0831 6.0831 8.4492 8.4492 10.2876 10.2876 10.5638 10.5638 11.4090 11.4090 k = 0.0000 0.0000 0.3202 ( 11185 PWs) bands (ev): -13.3592 -13.3592 -13.1222 -13.1222 -10.3566 -10.3566 -9.8161 -9.8161 -2.3849 -2.3849 -1.7617 -1.7617 -1.4721 -1.4721 -1.3496 -1.3496 -1.0836 -1.0836 -0.5985 -0.5985 -0.3149 -0.3149 -0.1901 -0.1901 0.2063 0.2063 0.4755 0.4755 0.6012 0.6012 2.6983 2.6983 3.9580 3.9580 4.7646 4.7646 5.1153 5.1153 5.7548 5.7548 6.0816 6.0816 8.4555 8.4555 10.3535 10.3535 10.5073 10.5073 11.4090 11.4090 k = 0.0000 0.0000 0.3449 ( 11195 PWs) bands (ev): -13.3525 -13.3525 -13.1209 -13.1209 -10.3615 -10.3615 -9.8191 -9.8191 -2.3801 -2.3801 -1.7750 -1.7750 -1.4698 -1.4698 -1.3477 -1.3477 -1.0808 -1.0808 -0.5939 -0.5939 -0.3301 -0.3301 -0.1989 -0.1989 0.2121 0.2121 0.4716 0.4716 0.6038 0.6038 2.7009 2.7009 3.9612 3.9612 4.7320 4.7320 5.1127 5.1127 5.7245 5.7245 6.0808 6.0808 8.4618 8.4618 10.4226 10.4226 10.4495 10.4495 11.4061 11.4061 k = 0.0000 0.0000 0.3695 ( 11191 PWs) bands (ev): -13.3455 -13.3455 -13.1196 -13.1196 -10.3664 -10.3664 -9.8221 -9.8221 -2.3752 -2.3752 -1.7888 -1.7888 -1.4682 -1.4682 -1.3462 -1.3462 -1.0779 -1.0779 -0.5892 -0.5892 -0.3451 -0.3451 -0.2084 -0.2084 0.2172 0.2172 0.4672 0.4672 0.6064 0.6064 2.7038 2.7038 3.9646 3.9646 4.7014 4.7014 5.1105 5.1105 5.6947 5.6947 6.0807 6.0807 8.4681 8.4681 10.3890 10.3890 10.4958 10.4958 11.4010 11.4010 k = 0.0000 0.0000 0.3941 ( 11187 PWs) bands (ev): -13.3382 -13.3382 -13.1182 -13.1182 -10.3715 -10.3715 -9.8250 -9.8250 -2.3705 -2.3705 -1.8030 -1.8030 -1.4672 -1.4672 -1.3451 -1.3451 -1.0748 -1.0748 -0.5847 -0.5847 -0.3595 -0.3595 -0.2187 -0.2187 0.2214 0.2214 0.4624 0.4624 0.6091 0.6091 2.7069 2.7069 3.9683 3.9683 4.6734 4.6734 5.1087 5.1087 5.6657 5.6657 6.0812 6.0812 8.4746 8.4746 10.3279 10.3279 10.5704 10.5704 11.3944 11.3944 k = 0.0000 0.0000 0.4188 ( 11179 PWs) bands (ev): -13.3306 -13.3306 -13.1169 -13.1169 -10.3767 -10.3767 -9.8278 -9.8278 -2.3659 -2.3659 -1.8175 -1.8175 -1.4669 -1.4669 -1.3446 -1.3446 -1.0716 -1.0716 -0.5807 -0.5807 -0.3733 -0.3733 -0.2296 -0.2296 0.2247 0.2247 0.4572 0.4572 0.6118 0.6118 2.7101 2.7101 3.9722 3.9722 4.6486 4.6486 5.1072 5.1072 5.6381 5.6381 6.0821 6.0821 8.4811 8.4811 10.2658 10.2658 10.6465 10.6465 11.3867 11.3867 k = 0.0000 0.0000 0.4434 ( 11191 PWs) bands (ev): -13.3227 -13.3227 -13.1155 -13.1155 -10.3819 -10.3819 -9.8305 -9.8305 -2.3615 -2.3615 -1.8324 -1.8324 -1.4671 -1.4671 -1.3448 -1.3448 -1.0682 -1.0682 -0.5775 -0.5775 -0.3862 -0.3862 -0.2410 -0.2410 0.2271 0.2271 0.4516 0.4516 0.6145 0.6145 2.7136 2.7136 3.9764 3.9764 4.6273 4.6273 5.1060 5.1060 5.6123 5.6123 6.0836 6.0836 8.4877 8.4877 10.2029 10.2029 10.7229 10.7229 11.3782 11.3782 k = 0.0000 0.0000 0.4680 ( 11193 PWs) bands (ev): -13.3146 -13.3146 -13.1142 -13.1142 -10.3871 -10.3871 -9.8331 -9.8331 -2.3573 -2.3573 -1.8477 -1.8477 -1.4678 -1.4678 -1.3459 -1.3459 -1.0646 -1.0646 -0.5757 -0.5757 -0.3982 -0.3982 -0.2527 -0.2527 0.2286 0.2286 0.4456 0.4456 0.6172 0.6172 2.7174 2.7174 3.9807 3.9807 4.6101 4.6101 5.1052 5.1052 5.5888 5.5888 6.0855 6.0855 8.4944 8.4944 10.1395 10.1395 10.7981 10.7981 11.3694 11.3694 k = 0.0000 0.0000 0.4927 ( 11197 PWs) bands (ev): -13.3064 -13.3064 -13.1129 -13.1129 -10.3922 -10.3922 -9.8355 -9.8355 -2.3534 -2.3534 -1.8632 -1.8632 -1.4689 -1.4689 -1.3480 -1.3480 -1.0609 -1.0609 -0.5755 -0.5755 -0.4091 -0.4091 -0.2645 -0.2645 0.2292 0.2292 0.4394 0.4394 0.6199 0.6199 2.7213 2.7213 3.9853 3.9853 4.5972 4.5972 5.1046 5.1046 5.5678 5.5678 6.0877 6.0877 8.5012 8.5012 10.0759 10.0759 10.8706 10.8706 11.3602 11.3602 k = 0.0000 0.0000 0.5173 ( 11187 PWs) bands (ev): -13.2979 -13.2979 -13.1117 -13.1117 -10.3973 -10.3973 -9.8377 -9.8377 -2.3499 -2.3499 -1.8790 -1.8790 -1.4704 -1.4704 -1.3510 -1.3510 -1.0571 -1.0571 -0.5774 -0.5774 -0.4192 -0.4192 -0.2758 -0.2758 0.2290 0.2290 0.4331 0.4331 0.6227 0.6227 2.7255 2.7255 3.9902 3.9902 4.5888 4.5888 5.1042 5.1042 5.5497 5.5497 6.0904 6.0904 8.5080 8.5080 10.0123 10.0123 10.9381 10.9381 11.3509 11.3509 k = 0.0000 0.0000 0.5419 ( 11195 PWs) bands (ev): -13.2894 -13.2894 -13.1105 -13.1105 -10.4022 -10.4022 -9.8396 -9.8396 -2.3468 -2.3468 -1.8951 -1.8951 -1.4723 -1.4723 -1.3550 -1.3550 -1.0534 -1.0534 -0.5815 -0.5815 -0.4289 -0.4289 -0.2864 -0.2864 0.2280 0.2280 0.4267 0.4267 0.6256 0.6256 2.7301 2.7301 3.9952 3.9952 4.5851 4.5851 5.1042 5.1042 5.5347 5.5347 6.0934 6.0934 8.5146 8.5146 9.9490 9.9490 10.9984 10.9984 11.3416 11.3416 k = 0.0000 0.0000 0.5666 ( 11189 PWs) bands (ev): -13.2808 -13.2808 -13.1094 -13.1094 -10.4071 -10.4071 -9.8413 -9.8413 -2.3441 -2.3441 -1.9114 -1.9114 -1.4744 -1.4744 -1.3601 -1.3601 -1.0496 -1.0496 -0.5877 -0.5877 -0.4386 -0.4386 -0.2958 -0.2958 0.2264 0.2264 0.4203 0.4203 0.6286 0.6286 2.7349 2.7349 4.0005 4.0005 4.5861 4.5861 5.1044 5.1044 5.5231 5.5231 6.0967 6.0967 8.5211 8.5211 9.8863 9.8863 11.0491 11.0491 11.3322 11.3322 k = 0.0000 0.0000 0.5912 ( 11181 PWs) bands (ev): -13.2721 -13.2721 -13.1083 -13.1083 -10.4117 -10.4117 -9.8427 -9.8427 -2.3418 -2.3418 -1.9279 -1.9279 -1.4768 -1.4768 -1.3663 -1.3663 -1.0460 -1.0460 -0.5959 -0.5959 -0.4489 -0.4489 -0.3037 -0.3037 0.2243 0.2243 0.4142 0.4142 0.6316 0.6316 2.7401 2.7401 4.0060 4.0060 4.5917 4.5917 5.1049 5.1049 5.5149 5.5149 6.1003 6.1003 8.5271 8.5271 9.8243 9.8243 11.0885 11.0885 11.3225 11.3225 k = 0.0000 0.0000 0.6158 ( 11177 PWs) bands (ev): -13.2634 -13.2634 -13.1073 -13.1073 -10.4161 -10.4161 -9.8438 -9.8438 -2.3401 -2.3401 -1.9446 -1.9446 -1.4793 -1.4793 -1.3735 -1.3735 -1.0426 -1.0426 -0.6060 -0.6060 -0.4602 -0.4602 -0.3102 -0.3102 0.2218 0.2218 0.4084 0.4084 0.6348 0.6348 2.7456 2.7456 4.0117 4.0117 4.6019 4.6019 5.1056 5.1056 5.5104 5.5104 6.1042 6.1042 8.5326 8.5326 9.7632 9.7632 11.1158 11.1158 11.3114 11.3114 k = 0.0000 0.0000 0.6405 ( 11175 PWs) bands (ev): -13.2548 -13.2548 -13.1064 -13.1064 -10.4203 -10.4203 -9.8446 -9.8446 -2.3388 -2.3388 -1.9614 -1.9614 -1.4820 -1.4820 -1.3817 -1.3817 -1.0396 -1.0396 -0.6175 -0.6175 -0.4724 -0.4724 -0.3155 -0.3155 0.2193 0.2193 0.4030 0.4030 0.6382 0.6382 2.7517 2.7517 4.0176 4.0176 4.6165 4.6165 5.1065 5.1065 5.5096 5.5096 6.1083 6.1083 8.5372 8.5372 9.7034 9.7034 11.1312 11.1312 11.2898 11.2898 k = 0.0000 0.0000 0.6651 ( 11183 PWs) bands (ev): -13.2462 -13.2462 -13.1056 -13.1056 -10.4243 -10.4243 -9.8452 -9.8452 -2.3379 -2.3379 -1.9784 -1.9784 -1.4848 -1.4848 -1.3909 -1.3909 -1.0369 -1.0369 -0.6306 -0.6306 -0.4853 -0.4853 -0.3201 -0.3201 0.2168 0.2168 0.3981 0.3981 0.6418 0.6418 2.7581 2.7581 4.0236 4.0236 4.6351 4.6351 5.1077 5.1077 5.5124 5.5124 6.1126 6.1126 8.5406 8.5406 9.6451 9.6451 11.1355 11.1355 11.2146 11.2146 k = 0.0000 0.0000 0.6897 ( 11183 PWs) bands (ev): -13.2377 -13.2377 -13.1049 -13.1049 -10.4280 -10.4280 -9.8454 -9.8454 -2.3376 -2.3376 -1.9953 -1.9953 -1.4877 -1.4877 -1.4010 -1.4010 -1.0347 -1.0347 -0.6451 -0.6451 -0.4982 -0.4982 -0.3246 -0.3246 0.2146 0.2146 0.3938 0.3938 0.6455 0.6455 2.7652 2.7652 4.0298 4.0298 4.6576 4.6576 5.1090 5.1090 5.5189 5.5189 6.1171 6.1171 8.5426 8.5426 9.5883 9.5883 11.1020 11.1020 11.1389 11.1389 k = 0.0000 0.0000 0.7144 ( 11176 PWs) bands (ev): -13.2293 -13.2293 -13.1042 -13.1042 -10.4314 -10.4314 -9.8453 -9.8453 -2.3377 -2.3377 -2.0123 -2.0123 -1.4906 -1.4906 -1.4121 -1.4121 -1.0330 -1.0330 -0.6610 -0.6610 -0.5108 -0.5108 -0.3294 -0.3294 0.2130 0.2130 0.3902 0.3902 0.6494 0.6494 2.7727 2.7727 4.0361 4.0361 4.6835 4.6835 5.1106 5.1106 5.5290 5.5290 6.1217 6.1217 8.5427 8.5427 9.5333 9.5333 10.9979 10.9979 11.1257 11.1257 k = 0.0000 0.0000 0.7390 ( 11164 PWs) bands (ev): -13.2211 -13.2211 -13.1037 -13.1037 -10.4346 -10.4346 -9.8450 -9.8450 -2.3383 -2.3383 -2.0293 -2.0293 -1.4936 -1.4936 -1.4240 -1.4240 -1.0319 -1.0319 -0.6783 -0.6783 -0.5223 -0.5223 -0.3350 -0.3350 0.2119 0.2119 0.3873 0.3873 0.6536 0.6536 2.7808 2.7808 4.0424 4.0424 4.7126 4.7126 5.1122 5.1122 5.5425 5.5425 6.1265 6.1265 8.5407 8.5407 9.4803 9.4803 10.8939 10.8939 11.1107 11.1107 k = 0.0000 0.0000 0.7636 ( 11152 PWs) bands (ev): -13.2130 -13.2130 -13.1032 -13.1032 -10.4375 -10.4375 -9.8443 -9.8443 -2.3394 -2.3394 -2.0461 -2.0461 -1.4967 -1.4967 -1.4366 -1.4366 -1.0314 -1.0314 -0.6970 -0.6970 -0.5326 -0.5326 -0.3415 -0.3415 0.2116 0.2116 0.3850 0.3850 0.6579 0.6579 2.7895 2.7895 4.0488 4.0488 4.7443 4.7443 5.1141 5.1141 5.5593 5.5593 6.1313 6.1313 8.5361 8.5361 9.4294 9.4294 10.7938 10.7938 11.0926 11.0926 k = 0.0000 0.0000 0.7883 ( 11162 PWs) bands (ev): -13.2052 -13.2052 -13.1028 -13.1028 -10.4400 -10.4400 -9.8434 -9.8434 -2.3408 -2.3408 -2.0629 -2.0629 -1.5000 -1.5000 -1.4497 -1.4497 -1.0314 -1.0314 -0.7170 -0.7170 -0.5413 -0.5413 -0.3492 -0.3492 0.2120 0.2120 0.3836 0.3836 0.6623 0.6623 2.7988 2.7988 4.0552 4.0552 4.7783 4.7783 5.1160 5.1160 5.5792 5.5792 6.1361 6.1361 8.5288 8.5288 9.3807 9.3807 10.6990 10.6990 11.0724 11.0724 k = 0.0000 0.0000 0.8129 ( 11166 PWs) bands (ev): -13.1976 -13.1976 -13.1025 -13.1025 -10.4423 -10.4423 -9.8423 -9.8423 -2.3426 -2.3426 -2.0794 -2.0794 -1.5035 -1.5035 -1.4631 -1.4631 -1.0319 -1.0319 -0.7379 -0.7379 -0.5486 -0.5486 -0.3578 -0.3578 0.2131 0.2131 0.3828 0.3828 0.6670 0.6670 2.8087 2.8087 4.0616 4.0616 4.8141 4.8141 5.1181 5.1181 5.6019 5.6019 6.1410 6.1410 8.5184 8.5184 9.3342 9.3342 10.6100 10.6100 11.0508 11.0508 k = 0.0000 0.0000 0.8375 ( 11182 PWs) bands (ev): -13.1903 -13.1903 -13.1023 -13.1023 -10.4443 -10.4443 -9.8410 -9.8410 -2.3447 -2.3447 -2.0957 -2.0957 -1.5079 -1.5079 -1.4763 -1.4763 -1.0330 -1.0330 -0.7595 -0.7595 -0.5545 -0.5545 -0.3672 -0.3672 0.2147 0.2147 0.3828 0.3828 0.6717 0.6717 2.8190 2.8190 4.0679 4.0679 4.8512 4.8512 5.1203 5.1203 5.6271 5.6271 6.1459 6.1459 8.5050 8.5050 9.2900 9.2900 10.5272 10.5272 11.0285 11.0285 k = 0.0000 0.0000 0.8622 ( 11194 PWs) bands (ev): -13.1832 -13.1832 -13.1022 -13.1022 -10.4461 -10.4461 -9.8394 -9.8394 -2.3472 -2.3472 -2.1117 -2.1117 -1.5141 -1.5141 -1.4878 -1.4878 -1.0344 -1.0344 -0.7815 -0.7815 -0.5593 -0.5593 -0.3771 -0.3771 0.2167 0.2167 0.3835 0.3835 0.6766 0.6766 2.8299 2.8299 4.0741 4.0741 4.8892 4.8892 5.1225 5.1225 5.6544 5.6544 6.1507 6.1507 8.4885 8.4885 9.2481 9.2481 10.4509 10.4509 11.0060 11.0060 k = 0.0000 0.0000 0.8868 ( 11200 PWs) bands (ev): -13.1765 -13.1765 -13.1021 -13.1021 -10.4476 -10.4476 -9.8377 -9.8377 -2.3498 -2.3498 -2.1273 -2.1273 -1.5237 -1.5237 -1.4962 -1.4962 -1.0362 -1.0362 -0.8036 -0.8036 -0.5634 -0.5634 -0.3873 -0.3873 0.2190 0.2190 0.3849 0.3849 0.6815 0.6815 2.8412 2.8412 4.0802 4.0802 4.9276 4.9276 5.1248 5.1248 5.6837 5.6837 6.1554 6.1554 8.4692 8.4692 9.2085 9.2085 10.3810 10.3810 10.9837 10.9837 k = 0.0000 0.0000 0.9114 ( 11212 PWs) bands (ev): -13.1701 -13.1701 -13.1021 -13.1021 -10.4488 -10.4488 -9.8359 -9.8359 -2.3527 -2.3527 -2.1424 -2.1424 -1.5366 -1.5366 -1.5015 -1.5015 -1.0381 -1.0381 -0.8255 -0.8255 -0.5670 -0.5670 -0.3973 -0.3973 0.2214 0.2214 0.3869 0.3869 0.6864 0.6864 2.8529 2.8529 4.0862 4.0862 4.9658 4.9658 5.1271 5.1271 5.7144 5.7144 6.1600 6.1600 8.4473 8.4473 9.1711 9.1711 10.3174 10.3174 10.9619 10.9619 k = 0.0000 0.0000 0.9361 ( 11200 PWs) bands (ev): -13.1640 -13.1640 -13.1021 -13.1021 -10.4498 -10.4498 -9.8339 -9.8339 -2.3556 -2.3556 -2.1571 -2.1571 -1.5511 -1.5511 -1.5049 -1.5049 -1.0403 -1.0403 -0.8470 -0.8470 -0.5704 -0.5704 -0.4067 -0.4067 0.2238 0.2238 0.3894 0.3894 0.6913 0.6913 2.8648 2.8648 4.0919 4.0919 5.0035 5.0035 5.1295 5.1295 5.7461 5.7461 6.1644 6.1644 8.4234 8.4234 9.1359 9.1359 10.2599 10.2599 10.9409 10.9409 k = 0.0000 0.0000 0.9607 ( 11212 PWs) bands (ev): -13.1583 -13.1583 -13.1022 -13.1022 -10.4506 -10.4506 -9.8319 -9.8319 -2.3587 -2.3587 -2.1712 -2.1712 -1.5663 -1.5663 -1.5073 -1.5073 -1.0425 -1.0425 -0.8679 -0.8679 -0.5740 -0.5740 -0.4153 -0.4153 0.2261 0.2261 0.3924 0.3924 0.6961 0.6961 2.8768 2.8768 4.0974 4.0974 5.0400 5.0400 5.1320 5.1320 5.7785 5.7785 6.1687 6.1687 8.3980 8.3980 9.1028 9.1028 10.2081 10.2081 10.9208 10.9208 k = 0.0000 0.0000 0.9853 ( 11220 PWs) bands (ev): -13.1530 -13.1530 -13.1023 -13.1023 -10.4512 -10.4512 -9.8299 -9.8299 -2.3618 -2.3618 -2.1846 -2.1846 -1.5816 -1.5816 -1.5092 -1.5092 -1.0447 -1.0447 -0.8880 -0.8880 -0.5780 -0.5780 -0.4227 -0.4227 0.2282 0.2282 0.3958 0.3958 0.7008 0.7008 2.8889 2.8889 4.1027 4.1027 5.0748 5.0748 5.1349 5.1349 5.8110 5.8110 6.1728 6.1728 8.3717 8.3717 9.0719 9.0719 10.1615 10.1615 10.9018 10.9018 k = 0.0000 0.0000 1.0100 ( 11220 PWs) bands (ev): -13.1480 -13.1480 -13.1025 -13.1025 -10.4517 -10.4517 -9.8278 -9.8278 -2.3649 -2.3649 -2.1973 -2.1973 -1.5966 -1.5966 -1.5106 -1.5106 -1.0468 -1.0468 -0.9071 -0.9071 -0.5825 -0.5825 -0.4288 -0.4288 0.2302 0.2302 0.3994 0.3994 0.7054 0.7054 2.9008 2.9008 4.1076 4.1076 5.1063 5.1063 5.1393 5.1393 5.8432 5.8432 6.1767 6.1767 8.3452 8.3452 9.0431 9.0431 10.1198 10.1198 10.8840 10.8840 k = 0.0000 0.0000 1.0346 ( 11220 PWs) bands (ev): -13.1435 -13.1435 -13.1026 -13.1026 -10.4520 -10.4520 -9.8258 -9.8258 -2.3679 -2.3679 -2.2092 -2.2092 -1.6110 -1.6110 -1.5118 -1.5118 -1.0488 -1.0488 -0.9251 -0.9251 -0.5874 -0.5874 -0.4335 -0.4335 0.2318 0.2318 0.4031 0.4031 0.7097 0.7097 2.9125 2.9125 4.1122 4.1122 5.1278 5.1278 5.1515 5.1515 5.8747 5.8747 6.1803 6.1803 8.3190 8.3190 9.0166 9.0166 10.0825 10.0825 10.8675 10.8675 k = 0.0000 0.0000 1.0592 ( 11216 PWs) bands (ev): -13.1394 -13.1394 -13.1028 -13.1028 -10.4521 -10.4521 -9.8239 -9.8239 -2.3707 -2.3707 -2.2203 -2.2203 -1.6247 -1.6247 -1.5127 -1.5127 -1.0505 -1.0505 -0.9419 -0.9419 -0.5928 -0.5928 -0.4370 -0.4370 0.2332 0.2332 0.4069 0.4069 0.7138 0.7138 2.9238 2.9238 4.1165 4.1165 5.1348 5.1348 5.1758 5.1758 5.9050 5.9050 6.1837 6.1837 8.2938 8.2938 8.9923 8.9923 10.0492 10.0492 10.8524 10.8524 k = 0.0000 0.0000 1.0839 ( 11224 PWs) bands (ev): -13.1356 -13.1356 -13.1030 -13.1030 -10.4522 -10.4522 -9.8221 -9.8221 -2.3734 -2.3734 -2.2305 -2.2305 -1.6375 -1.6375 -1.5134 -1.5134 -1.0521 -1.0521 -0.9574 -0.9574 -0.5984 -0.5984 -0.4393 -0.4393 0.2344 0.2344 0.4105 0.4105 0.7176 0.7176 2.9344 2.9344 4.1204 4.1204 5.1377 5.1377 5.2013 5.2013 5.9336 5.9336 6.1867 6.1867 8.2701 8.2701 8.9704 8.9704 10.0196 10.0196 10.8387 10.8387 k = 0.0000 0.0000 1.1085 ( 11220 PWs) bands (ev): -13.1323 -13.1323 -13.1032 -13.1032 -10.4523 -10.4523 -9.8204 -9.8204 -2.3759 -2.3759 -2.2396 -2.2396 -1.6492 -1.6492 -1.5140 -1.5140 -1.0534 -1.0534 -0.9714 -0.9714 -0.6039 -0.6039 -0.4408 -0.4408 0.2354 0.2354 0.4140 0.4140 0.7211 0.7211 2.9443 2.9443 4.1239 4.1239 5.1398 5.1398 5.2248 5.2248 5.9600 5.9600 6.1895 6.1895 8.2484 8.2484 8.9508 8.9508 9.9936 9.9936 10.8265 10.8265 k = 0.0000 0.0000 1.1331 ( 11204 PWs) bands (ev): -13.1295 -13.1295 -13.1033 -13.1033 -10.4522 -10.4522 -9.8189 -9.8189 -2.3782 -2.3782 -2.2477 -2.2477 -1.6596 -1.6596 -1.5144 -1.5144 -1.0544 -1.0544 -0.9839 -0.9839 -0.6093 -0.6093 -0.4415 -0.4415 0.2362 0.2362 0.4172 0.4172 0.7242 0.7242 2.9532 2.9532 4.1269 4.1269 5.1414 5.1414 5.2456 5.2456 5.9839 5.9839 6.1919 6.1919 8.2290 8.2290 8.9337 8.9337 9.9711 9.9711 10.8159 10.8159 k = 0.0000 0.0000 1.1578 ( 11196 PWs) bands (ev): -13.1270 -13.1270 -13.1035 -13.1035 -10.4522 -10.4522 -9.8176 -9.8176 -2.3801 -2.3801 -2.2546 -2.2546 -1.6686 -1.6686 -1.5147 -1.5147 -1.0551 -1.0551 -0.9947 -0.9947 -0.6142 -0.6142 -0.4418 -0.4418 0.2368 0.2368 0.4200 0.4200 0.7268 0.7268 2.9611 2.9611 4.1296 4.1296 5.1426 5.1426 5.2634 5.2634 6.0049 6.0049 6.1940 6.1940 8.2122 8.2122 8.9192 8.9192 9.9519 9.9519 10.8069 10.8069 k = 0.0000 0.0000 1.1824 ( 11194 PWs) bands (ev): -13.1250 -13.1250 -13.1036 -13.1036 -10.4521 -10.4521 -9.8164 -9.8164 -2.3817 -2.3817 -2.2604 -2.2604 -1.6761 -1.6761 -1.5148 -1.5148 -1.0556 -1.0556 -1.0039 -1.0039 -0.6184 -0.6184 -0.4417 -0.4417 0.2373 0.2373 0.4224 0.4224 0.7290 0.7290 2.9678 2.9678 4.1317 4.1317 5.1437 5.1437 5.2781 5.2781 6.0226 6.0226 6.1957 6.1957 8.1982 8.1982 8.9073 8.9073 9.9361 9.9361 10.7995 10.7995 k = 0.0000 0.0000 1.2070 ( 11206 PWs) bands (ev): -13.1235 -13.1235 -13.1037 -13.1037 -10.4520 -10.4520 -9.8156 -9.8156 -2.3830 -2.3830 -2.2650 -2.2650 -1.6820 -1.6820 -1.5150 -1.5150 -1.0557 -1.0557 -1.0113 -1.0113 -0.6219 -0.6219 -0.4416 -0.4416 0.2376 0.2376 0.4244 0.4244 0.7308 0.7308 2.9731 2.9731 4.1334 4.1334 5.1445 5.1445 5.2896 5.2896 6.0366 6.0366 6.1970 6.1970 8.1872 8.1872 8.8979 8.8979 9.9237 9.9237 10.7937 10.7937 k = 0.0000 0.0000 1.2317 ( 11212 PWs) bands (ev): -13.1224 -13.1224 -13.1038 -13.1038 -10.4520 -10.4520 -9.8149 -9.8149 -2.3839 -2.3839 -2.2682 -2.2682 -1.6863 -1.6863 -1.5150 -1.5150 -1.0557 -1.0557 -1.0167 -1.0167 -0.6244 -0.6244 -0.4414 -0.4414 0.2379 0.2379 0.4258 0.4258 0.7321 0.7321 2.9770 2.9770 4.1347 4.1347 5.1451 5.1451 5.2978 5.2978 6.0468 6.0468 6.1980 6.1980 8.1793 8.1793 8.8912 8.8912 9.9148 9.9148 10.7895 10.7895 k = 0.0000 0.0000 1.2563 ( 11216 PWs) bands (ev): -13.1217 -13.1217 -13.1039 -13.1039 -10.4519 -10.4519 -9.8145 -9.8145 -2.3845 -2.3845 -2.2702 -2.2702 -1.6889 -1.6889 -1.5151 -1.5151 -1.0556 -1.0556 -1.0201 -1.0201 -0.6260 -0.6260 -0.4412 -0.4412 0.2380 0.2380 0.4266 0.4266 0.7328 0.7328 2.9793 2.9793 4.1354 4.1354 5.1454 5.1454 5.3027 5.3027 6.0530 6.0530 6.1986 6.1986 8.1746 8.1746 8.8872 8.8872 9.9094 9.9094 10.7870 10.7870 k = 0.0000 0.0000 1.2809 ( 11228 PWs) bands (ev): -13.1215 -13.1215 -13.1039 -13.1039 -10.4519 -10.4519 -9.8144 -9.8144 -2.3847 -2.3847 -2.2709 -2.2709 -1.6898 -1.6898 -1.5151 -1.5151 -1.0556 -1.0556 -1.0212 -1.0212 -0.6265 -0.6265 -0.4412 -0.4412 0.2381 0.2381 0.4269 0.4269 0.7331 0.7331 2.9801 2.9801 4.1356 4.1356 5.1455 5.1455 5.3044 5.3044 6.0551 6.0551 6.1988 6.1988 8.1730 8.1730 8.8859 8.8859 9.9076 9.9076 10.7862 10.7862 k = 0.0000 0.0000 1.2809 ( 11228 PWs) bands (ev): -13.1215 -13.1215 -13.1039 -13.1039 -10.4519 -10.4519 -9.8144 -9.8144 -2.3847 -2.3847 -2.2709 -2.2709 -1.6898 -1.6898 -1.5151 -1.5151 -1.0556 -1.0556 -1.0212 -1.0212 -0.6265 -0.6265 -0.4412 -0.4412 0.2381 0.2381 0.4269 0.4269 0.7331 0.7331 2.9801 2.9801 4.1356 4.1356 5.1455 5.1455 5.3044 5.3044 6.0551 6.0551 6.1988 6.1988 8.1730 8.1730 8.8859 8.8859 9.9076 9.9076 10.7862 10.7862 k =-0.0090 0.0212 1.2809 ( 11216 PWs) bands (ev): -13.1215 -13.1215 -13.1041 -13.1041 -10.4520 -10.4520 -9.8144 -9.8144 -2.3839 -2.3839 -2.2707 -2.2707 -1.6896 -1.6896 -1.5146 -1.5146 -1.0611 -1.0611 -1.0147 -1.0147 -0.6268 -0.6268 -0.4409 -0.4409 0.2383 0.2383 0.4269 0.4269 0.7330 0.7330 2.9788 2.9788 4.1357 4.1357 5.1435 5.1435 5.3043 5.3043 6.0549 6.0549 6.1971 6.1971 8.1742 8.1742 8.8873 8.8873 9.9087 9.9087 10.7873 10.7873 k =-0.0180 0.0424 1.2809 ( 11224 PWs) bands (ev): -13.1214 -13.1214 -13.1046 -13.1046 -10.4523 -10.4523 -9.8145 -9.8145 -2.3815 -2.3815 -2.2700 -2.2700 -1.6892 -1.6892 -1.5130 -1.5130 -1.0720 -1.0720 -1.0008 -1.0008 -0.6279 -0.6279 -0.4401 -0.4401 0.2390 0.2390 0.4269 0.4269 0.7325 0.7325 2.9748 2.9748 4.1361 4.1361 5.1377 5.1377 5.3041 5.3041 6.0544 6.0544 6.1919 6.1919 8.1779 8.1779 8.8914 8.8914 9.9119 9.9119 10.7906 10.7906 k =-0.0270 0.0636 1.2809 ( 11212 PWs) bands (ev): -13.1213 -13.1213 -13.1056 -13.1056 -10.4528 -10.4528 -9.8146 -9.8146 -2.3776 -2.3776 -2.2689 -2.2689 -1.6884 -1.6884 -1.5105 -1.5105 -1.0836 -1.0836 -0.9844 -0.9844 -0.6295 -0.6295 -0.4388 -0.4388 0.2401 0.2401 0.4269 0.4269 0.7318 0.7318 2.9683 2.9683 4.1367 4.1367 5.1280 5.1280 5.3038 5.3038 6.0536 6.0536 6.1833 6.1833 8.1841 8.1841 8.8983 8.8983 9.9172 9.9172 10.7961 10.7961 k =-0.0360 0.0848 1.2809 ( 11208 PWs) bands (ev): -13.1212 -13.1212 -13.1069 -13.1069 -10.4536 -10.4536 -9.8147 -9.8147 -2.3721 -2.3721 -2.2674 -2.2674 -1.6874 -1.6874 -1.5069 -1.5069 -1.0945 -1.0945 -0.9666 -0.9666 -0.6317 -0.6317 -0.4370 -0.4370 0.2416 0.2416 0.4269 0.4269 0.7308 0.7308 2.9592 2.9592 4.1375 4.1375 5.1146 5.1146 5.3035 5.3035 6.0524 6.0524 6.1715 6.1715 8.1928 8.1928 8.9078 8.9078 9.9245 9.9245 10.8039 10.8039 k =-0.0449 0.1060 1.2809 ( 11206 PWs) bands (ev): -13.1211 -13.1211 -13.1087 -13.1087 -10.4545 -10.4545 -9.8149 -9.8149 -2.3652 -2.3652 -2.2655 -2.2655 -1.6861 -1.6861 -1.5024 -1.5024 -1.1044 -1.1044 -0.9481 -0.9481 -0.6343 -0.6343 -0.4347 -0.4347 0.2435 0.2435 0.4268 0.4268 0.7294 0.7294 2.9477 2.9477 4.1385 4.1385 5.0977 5.0977 5.3030 5.3030 6.0508 6.0508 6.1565 6.1565 8.2039 8.2039 8.9199 8.9199 9.9337 9.9337 10.8142 10.8142 k =-0.0449 0.1060 1.2809 ( 11206 PWs) bands (ev): -13.1211 -13.1211 -13.1087 -13.1087 -10.4545 -10.4545 -9.8149 -9.8149 -2.3652 -2.3652 -2.2655 -2.2655 -1.6861 -1.6861 -1.5024 -1.5024 -1.1044 -1.1044 -0.9481 -0.9481 -0.6343 -0.6343 -0.4347 -0.4347 0.2435 0.2435 0.4268 0.4268 0.7294 0.7294 2.9477 2.9477 4.1385 4.1385 5.0977 5.0977 5.3030 5.3030 6.0508 6.0508 6.1565 6.1565 8.2039 8.2039 8.9199 8.9199 9.9337 9.9337 10.8142 10.8142 k =-0.0518 0.1223 1.2633 ( 11203 PWs) bands (ev): -13.1210 -13.1210 -13.1102 -13.1102 -10.4553 -10.4553 -9.8151 -9.8151 -2.3590 -2.3590 -2.2634 -2.2634 -1.6844 -1.6844 -1.4983 -1.4983 -1.1110 -1.1110 -0.9332 -0.9332 -0.6362 -0.6362 -0.4327 -0.4327 0.2451 0.2451 0.4267 0.4267 0.7281 0.7281 2.9368 2.9368 4.1393 4.1393 5.0825 5.0825 5.3018 5.3018 6.0483 6.0483 6.1429 6.1429 8.2148 8.2148 8.9316 8.9316 9.9428 9.9428 10.8242 10.8242 k =-0.0587 0.1385 1.2456 ( 11209 PWs) bands (ev): -13.1212 -13.1212 -13.1120 -13.1120 -10.4562 -10.4562 -9.8154 -9.8154 -2.3519 -2.3519 -2.2604 -2.2604 -1.6817 -1.6817 -1.4937 -1.4937 -1.1162 -1.1162 -0.9176 -0.9176 -0.6376 -0.6376 -0.4304 -0.4304 0.2468 0.2468 0.4262 0.4262 0.7264 0.7264 2.9240 2.9240 4.1400 4.1400 5.0652 5.0652 5.2987 5.2987 6.0435 6.0435 6.1274 6.1274 8.2282 8.2282 8.9463 8.9463 9.9548 9.9548 10.8366 10.8366 k =-0.0656 0.1548 1.2279 ( 11209 PWs) bands (ev): -13.1216 -13.1216 -13.1139 -13.1139 -10.4573 -10.4573 -9.8159 -9.8159 -2.3440 -2.3440 -2.2564 -2.2564 -1.6780 -1.6780 -1.4886 -1.4886 -1.1202 -1.1202 -0.9012 -0.9012 -0.6385 -0.6385 -0.4279 -0.4279 0.2487 0.2487 0.4254 0.4254 0.7243 0.7243 2.9093 2.9093 4.1406 4.1406 5.0461 5.0461 5.2938 5.2938 6.0362 6.0362 6.1102 6.1102 8.2440 8.2440 8.9641 8.9641 9.9696 9.9696 10.8513 10.8513 k =-0.0725 0.1710 1.2103 ( 11199 PWs) bands (ev): -13.1222 -13.1222 -13.1160 -13.1160 -10.4584 -10.4584 -9.8165 -9.8165 -2.3356 -2.3356 -2.2516 -2.2516 -1.6732 -1.6732 -1.4829 -1.4829 -1.1227 -1.1227 -0.8844 -0.8844 -0.6387 -0.6387 -0.4251 -0.4251 0.2505 0.2505 0.4243 0.4243 0.7218 0.7218 2.8929 2.8929 4.1410 4.1410 5.0252 5.0252 5.2870 5.2870 6.0266 6.0266 6.0913 6.0913 8.2617 8.2617 8.9850 8.9850 9.9871 9.9871 10.8684 10.8684 k =-0.0794 0.1873 1.1926 ( 11201 PWs) bands (ev): -13.1230 -13.1230 -13.1183 -13.1183 -10.4596 -10.4596 -9.8173 -9.8173 -2.3269 -2.3269 -2.2459 -2.2459 -1.6673 -1.6673 -1.4769 -1.4769 -1.1237 -1.1237 -0.8673 -0.8673 -0.6380 -0.6380 -0.4221 -0.4221 0.2524 0.2524 0.4230 0.4230 0.7189 0.7189 2.8749 2.8749 4.1414 4.1414 5.0027 5.0027 5.2783 5.2783 6.0147 6.0147 6.0710 6.0710 8.2809 8.2809 9.0090 9.0090 10.0073 10.0073 10.8877 10.8877 k =-0.0863 0.2036 1.1750 ( 11199 PWs) bands (ev): -13.1239 -13.1239 -13.1207 -13.1207 -10.4610 -10.4610 -9.8181 -9.8181 -2.3179 -2.3179 -2.2393 -2.2393 -1.6605 -1.6605 -1.4704 -1.4704 -1.1233 -1.1233 -0.8500 -0.8500 -0.6365 -0.6365 -0.4187 -0.4187 0.2542 0.2542 0.4214 0.4214 0.7157 0.7157 2.8556 2.8556 4.1416 4.1416 4.9788 4.9788 5.2676 5.2676 6.0003 6.0003 6.0495 6.0495 8.3013 8.3013 9.0363 9.0363 10.0301 10.0301 10.9091 10.9091 k =-0.0932 0.2198 1.1573 ( 11193 PWs) bands (ev): -13.1250 -13.1250 -13.1232 -13.1232 -10.4624 -10.4624 -9.8191 -9.8191 -2.3088 -2.3088 -2.2318 -2.2318 -1.6526 -1.6526 -1.4636 -1.4636 -1.1214 -1.1214 -0.8329 -0.8329 -0.6338 -0.6338 -0.4149 -0.4149 0.2558 0.2558 0.4195 0.4195 0.7122 0.7122 2.8352 2.8352 4.1417 4.1417 4.9535 4.9535 5.2549 5.2549 5.9836 5.9836 6.0270 6.0270 8.3224 8.3224 9.0667 9.0667 10.0556 10.0556 10.9327 10.9327 k =-0.1001 0.2361 1.1396 ( 11194 PWs) bands (ev): -13.1262 -13.1262 -13.1259 -13.1259 -10.4639 -10.4639 -9.8202 -9.8202 -2.3000 -2.3000 -2.2235 -2.2235 -1.6438 -1.6438 -1.4565 -1.4565 -1.1179 -1.1179 -0.8161 -0.8161 -0.6299 -0.6299 -0.4107 -0.4107 0.2574 0.2574 0.4174 0.4174 0.7084 0.7084 2.8139 2.8139 4.1416 4.1416 4.9271 4.9271 5.2402 5.2402 5.9645 5.9645 6.0037 6.0037 8.3437 8.3437 9.1003 9.1003 10.0837 10.0837 10.9582 10.9582 k =-0.1070 0.2524 1.1220 ( 11190 PWs) bands (ev): -13.1286 -13.1286 -13.1276 -13.1276 -10.4654 -10.4654 -9.8213 -9.8213 -2.2916 -2.2916 -2.2142 -2.2142 -1.6342 -1.6342 -1.4491 -1.4491 -1.1129 -1.1129 -0.7999 -0.7999 -0.6245 -0.6245 -0.4061 -0.4061 0.2587 0.2587 0.4151 0.4151 0.7044 0.7044 2.7919 2.7919 4.1415 4.1415 4.8997 4.8997 5.2235 5.2235 5.9430 5.9430 5.9799 5.9799 8.3648 8.3648 9.1368 9.1368 10.1146 10.1146 10.9856 10.9856 k =-0.1139 0.2686 1.1043 ( 11184 PWs) bands (ev): -13.1314 -13.1314 -13.1291 -13.1291 -10.4670 -10.4670 -9.8225 -9.8225 -2.2836 -2.2836 -2.2042 -2.2042 -1.6237 -1.6237 -1.4415 -1.4415 -1.1064 -1.1064 -0.7846 -0.7846 -0.6174 -0.6174 -0.4009 -0.4009 0.2597 0.2597 0.4126 0.4126 0.7002 0.7002 2.7693 2.7693 4.1412 4.1412 4.8715 4.8715 5.2049 5.2049 5.9192 5.9192 5.9559 5.9559 8.3854 8.3854 9.1761 9.1761 10.1482 10.1482 11.0144 11.0144 k =-0.1208 0.2849 1.0866 ( 11187 PWs) bands (ev): -13.1343 -13.1343 -13.1307 -13.1307 -10.4687 -10.4687 -9.8238 -9.8238 -2.2762 -2.2762 -2.1935 -2.1935 -1.6126 -1.6126 -1.4337 -1.4337 -1.0984 -1.0984 -0.7705 -0.7705 -0.6086 -0.6086 -0.3951 -0.3951 0.2604 0.2604 0.4099 0.4099 0.6959 0.6959 2.7464 2.7464 4.1407 4.1407 4.8428 4.8428 5.1844 5.1844 5.8934 5.8934 5.9316 5.9316 8.4051 8.4051 9.2178 9.2178 10.1847 10.1847 11.0447 11.0447 k =-0.1277 0.3011 1.0690 ( 11188 PWs) bands (ev): -13.1373 -13.1373 -13.1323 -13.1323 -10.4704 -10.4704 -9.8252 -9.8252 -2.2694 -2.2694 -2.1822 -2.1822 -1.6009 -1.6009 -1.4257 -1.4257 -1.0889 -1.0889 -0.7577 -0.7577 -0.5978 -0.5978 -0.3887 -0.3887 0.2608 0.2608 0.4070 0.4070 0.6914 0.6914 2.7233 2.7233 4.1402 4.1402 4.8137 4.8137 5.1620 5.1620 5.8659 5.8659 5.9071 5.9071 8.4236 8.4236 9.2616 9.2616 10.2243 10.2243 11.0759 11.0759 k =-0.1346 0.3174 1.0513 ( 11190 PWs) bands (ev): -13.1402 -13.1402 -13.1341 -13.1341 -10.4721 -10.4721 -9.8266 -9.8266 -2.2632 -2.2632 -2.1706 -2.1706 -1.5887 -1.5887 -1.4177 -1.4177 -1.0779 -1.0779 -0.7464 -0.7464 -0.5852 -0.5852 -0.3816 -0.3816 0.2607 0.2607 0.4040 0.4040 0.6869 0.6869 2.7003 2.7003 4.1395 4.1395 4.7845 4.7845 5.1379 5.1379 5.8370 5.8370 5.8824 5.8824 8.4407 8.4407 9.3068 9.3068 10.2672 10.2672 11.1079 11.1079 k =-0.1415 0.3337 1.0336 ( 11188 PWs) bands (ev): -13.1432 -13.1432 -13.1359 -13.1359 -10.4738 -10.4738 -9.8280 -9.8280 -2.2577 -2.2577 -2.1588 -2.1588 -1.5762 -1.5762 -1.4094 -1.4094 -1.0657 -1.0657 -0.7366 -0.7366 -0.5708 -0.5708 -0.3738 -0.3738 0.2602 0.2602 0.4008 0.4008 0.6823 0.6823 2.6774 2.6774 4.1387 4.1387 4.7554 4.7554 5.1123 5.1123 5.8071 5.8071 5.8575 5.8575 8.4563 8.4563 9.3530 9.3530 10.3136 10.3136 11.1402 11.1402 k =-0.1484 0.3499 1.0160 ( 11173 PWs) bands (ev): -13.1462 -13.1462 -13.1378 -13.1378 -10.4755 -10.4755 -9.8295 -9.8295 -2.2527 -2.2527 -2.1470 -2.1470 -1.5635 -1.5635 -1.4011 -1.4011 -1.0522 -1.0522 -0.7281 -0.7281 -0.5551 -0.5551 -0.3653 -0.3653 0.2593 0.2593 0.3975 0.3975 0.6778 0.6778 2.6549 2.6549 4.1378 4.1378 4.7267 4.7267 5.0852 5.0852 5.7766 5.7766 5.8326 5.8326 8.4703 8.4703 9.3994 9.3994 10.3637 10.3637 11.1723 11.1723 k =-0.1553 0.3662 0.9983 ( 11173 PWs) bands (ev): -13.1491 -13.1491 -13.1396 -13.1396 -10.4772 -10.4772 -9.8309 -9.8309 -2.2483 -2.2483 -2.1353 -2.1353 -1.5509 -1.5509 -1.3927 -1.3927 -1.0375 -1.0375 -0.7208 -0.7208 -0.5381 -0.5381 -0.3561 -0.3561 0.2580 0.2580 0.3941 0.3941 0.6733 0.6733 2.6329 2.6329 4.1368 4.1368 4.6985 4.6985 5.0569 5.0569 5.7455 5.7455 5.8077 5.8077 8.4826 8.4826 9.4455 9.4455 10.4177 10.4177 11.2039 11.2039 k =-0.1622 0.3825 0.9807 ( 11166 PWs) bands (ev): -13.1520 -13.1520 -13.1415 -13.1415 -10.4789 -10.4789 -9.8324 -9.8324 -2.2444 -2.2444 -2.1239 -2.1239 -1.5385 -1.5385 -1.3841 -1.3841 -1.0219 -1.0219 -0.7147 -0.7147 -0.5203 -0.5203 -0.3463 -0.3463 0.2562 0.2562 0.3905 0.3905 0.6690 0.6690 2.6115 2.6115 4.1356 4.1356 4.6712 4.6712 5.0276 5.0276 5.7143 5.7143 5.7830 5.7830 8.4933 8.4933 9.4906 9.4906 10.4759 10.4759 11.2345 11.2345 k =-0.1690 0.3987 0.9630 ( 11168 PWs) bands (ev): -13.1548 -13.1548 -13.1433 -13.1433 -10.4805 -10.4805 -9.8338 -9.8338 -2.2410 -2.2410 -2.1128 -2.1128 -1.5265 -1.5265 -1.3754 -1.3754 -1.0054 -1.0054 -0.7094 -0.7094 -0.5020 -0.5020 -0.3357 -0.3357 0.2540 0.2540 0.3868 0.3868 0.6648 0.6648 2.5908 2.5908 4.1342 4.1342 4.6449 4.6449 4.9975 4.9975 5.6832 5.6832 5.7588 5.7588 8.5024 8.5024 9.5341 9.5341 10.5382 10.5382 11.2635 11.2635 k =-0.1759 0.4150 0.9453 ( 11174 PWs) bands (ev): -13.1575 -13.1575 -13.1452 -13.1452 -10.4821 -10.4821 -9.8352 -9.8352 -2.2380 -2.2380 -2.1022 -2.1022 -1.5150 -1.5150 -1.3667 -1.3667 -0.9881 -0.9881 -0.7051 -0.7051 -0.4835 -0.4835 -0.3247 -0.3247 0.2514 0.2514 0.3829 0.3829 0.6609 0.6609 2.5710 2.5710 4.1327 4.1327 4.6199 4.6199 4.9668 4.9668 5.6523 5.6523 5.7351 5.7351 8.5100 8.5100 9.5755 9.5755 10.6047 10.6047 11.2904 11.2904 k =-0.1828 0.4312 0.9277 ( 11161 PWs) bands (ev): -13.1602 -13.1602 -13.1469 -13.1469 -10.4836 -10.4836 -9.8366 -9.8366 -2.2354 -2.2354 -2.0922 -2.0922 -1.5041 -1.5041 -1.3579 -1.3579 -0.9704 -0.9704 -0.7015 -0.7015 -0.4650 -0.4650 -0.3131 -0.3131 0.2486 0.2486 0.3789 0.3789 0.6571 0.6571 2.5521 2.5521 4.1311 4.1311 4.5964 4.5964 4.9358 4.9358 5.6220 5.6220 5.7122 5.7122 8.5162 8.5162 9.6144 9.6144 10.6752 10.6752 11.3148 11.3148 k =-0.1897 0.4475 0.9100 ( 11159 PWs) bands (ev): -13.1627 -13.1627 -13.1487 -13.1487 -10.4851 -10.4851 -9.8379 -9.8379 -2.2331 -2.2331 -2.0829 -2.0829 -1.4941 -1.4941 -1.3491 -1.3491 -0.9522 -0.9522 -0.6987 -0.6987 -0.4468 -0.4468 -0.3012 -0.3012 0.2456 0.2456 0.3747 0.3747 0.6536 0.6536 2.5343 2.5343 4.1294 4.1294 4.5745 4.5745 4.9049 4.9049 5.5926 5.5926 5.6903 5.6903 8.5212 8.5212 9.6505 9.6505 10.7493 10.7493 11.3364 11.3364 k =-0.1966 0.4638 0.8923 ( 11168 PWs) bands (ev): -13.1650 -13.1650 -13.1503 -13.1503 -10.4865 -10.4865 -9.8392 -9.8392 -2.2312 -2.2312 -2.0742 -2.0742 -1.4848 -1.4848 -1.3405 -1.3405 -0.9338 -0.9338 -0.6967 -0.6967 -0.4291 -0.4291 -0.2892 -0.2892 0.2425 0.2425 0.3702 0.3702 0.6504 0.6504 2.5175 2.5175 4.1275 4.1275 4.5546 4.5546 4.8743 4.8743 5.5642 5.5642 5.6695 5.6695 8.5250 8.5250 9.6836 9.6836 10.8266 10.8266 11.3549 11.3549 k =-0.2035 0.4800 0.8747 ( 11172 PWs) bands (ev): -13.1672 -13.1672 -13.1518 -13.1518 -10.4878 -10.4878 -9.8403 -9.8403 -2.2295 -2.2295 -2.0663 -2.0663 -1.4765 -1.4765 -1.3320 -1.3320 -0.9154 -0.9154 -0.6955 -0.6955 -0.4122 -0.4122 -0.2771 -0.2771 0.2393 0.2393 0.3657 0.3657 0.6475 0.6475 2.5020 2.5020 4.1255 4.1255 4.5367 4.5367 4.8444 4.8444 5.5371 5.5371 5.6500 5.6500 8.5279 8.5279 9.7135 9.7135 10.9062 10.9062 11.3703 11.3703 k =-0.2104 0.4963 0.8570 ( 11180 PWs) bands (ev): -13.1693 -13.1693 -13.1533 -13.1533 -10.4890 -10.4890 -9.8414 -9.8414 -2.2281 -2.2281 -2.0590 -2.0590 -1.4690 -1.4690 -1.3239 -1.3239 -0.8971 -0.8971 -0.6952 -0.6952 -0.3962 -0.3962 -0.2651 -0.2651 0.2363 0.2363 0.3610 0.3610 0.6449 0.6449 2.4877 2.4877 4.1235 4.1235 4.5209 4.5209 4.8155 4.8155 5.5117 5.5117 5.6319 5.6319 8.5299 8.5299 9.7403 9.7403 10.9870 10.9870 11.3825 11.3825 k =-0.2173 0.5126 0.8393 ( 11178 PWs) bands (ev): -13.1712 -13.1712 -13.1546 -13.1546 -10.4901 -10.4901 -9.8424 -9.8424 -2.2270 -2.2270 -2.0526 -2.0526 -1.4624 -1.4624 -1.3162 -1.3162 -0.8792 -0.8792 -0.6956 -0.6956 -0.3813 -0.3813 -0.2535 -0.2535 0.2334 0.2334 0.3563 0.3563 0.6426 0.6426 2.4748 2.4748 4.1214 4.1214 4.5072 4.5072 4.7880 4.7880 5.4882 5.4882 5.6153 5.6153 8.5313 8.5313 9.7640 9.7640 11.0678 11.0678 11.3918 11.3918 k =-0.2242 0.5288 0.8217 ( 11180 PWs) bands (ev): -13.1729 -13.1729 -13.1558 -13.1558 -10.4911 -10.4911 -9.8433 -9.8433 -2.2260 -2.2260 -2.0469 -2.0469 -1.4567 -1.4567 -1.3091 -1.3091 -0.8618 -0.8618 -0.6970 -0.6970 -0.3677 -0.3677 -0.2426 -0.2426 0.2308 0.2308 0.3516 0.3516 0.6405 0.6405 2.4632 2.4632 4.1193 4.1193 4.4958 4.4958 4.7622 4.7622 5.4667 5.4667 5.6004 5.6004 8.5322 8.5322 9.7846 9.7846 11.1466 11.1466 11.3986 11.3986 k =-0.2311 0.5451 0.8040 ( 11188 PWs) bands (ev): -13.1743 -13.1743 -13.1569 -13.1569 -10.4919 -10.4919 -9.8441 -9.8441 -2.2252 -2.2252 -2.0420 -2.0420 -1.4519 -1.4519 -1.3027 -1.3027 -0.8451 -0.8451 -0.6993 -0.6993 -0.3556 -0.3556 -0.2324 -0.2324 0.2285 0.2285 0.3470 0.3470 0.6388 0.6388 2.4531 2.4531 4.1173 4.1173 4.4866 4.4866 4.7385 4.7385 5.4476 5.4476 5.5873 5.5873 8.5327 8.5327 9.8022 9.8022 11.2212 11.2212 11.4033 11.4033 k =-0.2380 0.5613 0.7864 ( 11186 PWs) bands (ev): -13.1756 -13.1756 -13.1578 -13.1578 -10.4927 -10.4927 -9.8448 -9.8448 -2.2246 -2.2246 -2.0379 -2.0379 -1.4478 -1.4478 -1.2971 -1.2971 -0.8294 -0.8294 -0.7025 -0.7025 -0.3451 -0.3451 -0.2233 -0.2233 0.2266 0.2266 0.3428 0.3428 0.6373 0.6373 2.4445 2.4445 4.1155 4.1155 4.4793 4.4793 4.7174 4.7174 5.4311 5.4311 5.5760 5.5760 8.5328 8.5328 9.8169 9.8169 11.2889 11.2889 11.4063 11.4063 k =-0.2449 0.5776 0.7687 ( 11189 PWs) bands (ev): -13.1766 -13.1766 -13.1585 -13.1585 -10.4933 -10.4933 -9.8454 -9.8454 -2.2241 -2.2241 -2.0345 -2.0345 -1.4446 -1.4446 -1.2924 -1.2924 -0.8150 -0.8150 -0.7063 -0.7063 -0.3363 -0.3363 -0.2156 -0.2156 0.2251 0.2251 0.3390 0.3390 0.6362 0.6362 2.4374 2.4374 4.1138 4.1138 4.4739 4.4739 4.6992 4.6992 5.4173 5.4173 5.5667 5.5667 8.5328 8.5328 9.8289 9.8289 11.3468 11.3468 11.4082 11.4082 k =-0.2518 0.5939 0.7510 ( 11189 PWs) bands (ev): -13.1775 -13.1775 -13.1591 -13.1591 -10.4938 -10.4938 -9.8459 -9.8459 -2.2237 -2.2237 -2.0319 -2.0319 -1.4421 -1.4421 -1.2886 -1.2886 -0.8022 -0.8022 -0.7107 -0.7107 -0.3294 -0.3294 -0.2093 -0.2093 0.2240 0.2240 0.3358 0.3358 0.6353 0.6353 2.4318 2.4318 4.1125 4.1125 4.4701 4.4701 4.6845 4.6845 5.4064 5.4064 5.5594 5.5594 8.5327 8.5327 9.8380 9.8380 11.3918 11.3918 11.4104 11.4104 k =-0.2587 0.6101 0.7334 ( 11191 PWs) bands (ev): -13.1781 -13.1781 -13.1595 -13.1595 -10.4941 -10.4941 -9.8462 -9.8462 -2.2235 -2.2235 -2.0300 -2.0300 -1.4403 -1.4403 -1.2859 -1.2859 -0.7918 -0.7918 -0.7151 -0.7151 -0.3244 -0.3244 -0.2046 -0.2046 0.2232 0.2232 0.3333 0.3333 0.6346 0.6346 2.4278 2.4278 4.1115 4.1115 4.4677 4.4677 4.6736 4.6736 5.3985 5.3985 5.5541 5.5541 8.5326 8.5326 9.8446 9.8446 11.4073 11.4073 11.4284 11.4284 k =-0.2656 0.6264 0.7157 ( 11191 PWs) bands (ev): -13.1784 -13.1784 -13.1598 -13.1598 -10.4944 -10.4944 -9.8464 -9.8464 -2.2233 -2.2233 -2.0289 -2.0289 -1.4393 -1.4393 -1.2843 -1.2843 -0.7847 -0.7847 -0.7185 -0.7185 -0.3213 -0.3213 -0.2018 -0.2018 0.2228 0.2228 0.3318 0.3318 0.6343 0.6343 2.4254 2.4254 4.1109 4.1109 4.4664 4.4664 4.6669 4.6669 5.3937 5.3937 5.5510 5.5510 8.5325 8.5325 9.8484 9.8484 11.4081 11.4081 11.4474 11.4474 k =-0.2725 0.6427 0.6980 ( 11194 PWs) bands (ev): -13.1785 -13.1785 -13.1599 -13.1599 -10.4944 -10.4944 -9.8464 -9.8464 -2.2233 -2.2233 -2.0285 -2.0285 -1.4389 -1.4389 -1.2837 -1.2837 -0.7821 -0.7821 -0.7198 -0.7198 -0.3203 -0.3203 -0.2009 -0.2009 0.2227 0.2227 0.3313 0.3313 0.6341 0.6341 2.4246 2.4246 4.1106 4.1106 4.4659 4.4659 4.6646 4.6646 5.3921 5.3921 5.5499 5.5499 8.5325 8.5325 9.8497 9.8497 11.4083 11.4083 11.4538 11.4538 k =-0.2725 0.6427 0.6980 ( 11194 PWs) bands (ev): -13.1785 -13.1785 -13.1599 -13.1599 -10.4944 -10.4944 -9.8464 -9.8464 -2.2233 -2.2233 -2.0285 -2.0285 -1.4389 -1.4389 -1.2837 -1.2837 -0.7821 -0.7821 -0.7198 -0.7198 -0.3203 -0.3203 -0.2009 -0.2009 0.2227 0.2227 0.3313 0.3313 0.6341 0.6341 2.4246 2.4246 4.1106 4.1106 4.4659 4.4659 4.6646 4.6646 5.3921 5.3921 5.5499 5.5499 8.5325 8.5325 9.8497 9.8497 11.4083 11.4083 11.4538 11.4538 k =-0.2657 0.6266 0.6806 ( 11180 PWs) bands (ev): -13.1722 -13.1722 -13.1643 -13.1643 -10.4932 -10.4932 -9.8502 -9.8502 -2.2249 -2.2249 -2.0298 -2.0298 -1.4346 -1.4346 -1.2809 -1.2809 -0.7808 -0.7808 -0.7330 -0.7330 -0.3123 -0.3123 -0.2117 -0.2117 0.2267 0.2267 0.3355 0.3355 0.6357 0.6357 2.4448 2.4448 4.1015 4.1015 4.4503 4.4503 4.6529 4.6529 5.3909 5.3909 5.5493 5.5493 8.4986 8.4986 9.8608 9.8608 11.3762 11.3762 11.4822 11.4822 k =-0.2588 0.6105 0.6631 ( 11184 PWs) bands (ev): -13.1692 -13.1692 -13.1661 -13.1661 -10.4914 -10.4914 -9.8535 -9.8535 -2.2270 -2.2270 -2.0300 -2.0300 -1.4307 -1.4307 -1.2785 -1.2785 -0.7852 -0.7852 -0.7405 -0.7405 -0.3043 -0.3043 -0.2235 -0.2235 0.2305 0.2305 0.3406 0.3406 0.6371 0.6371 2.4649 2.4649 4.0926 4.0926 4.4367 4.4367 4.6433 4.6433 5.3914 5.3914 5.5505 5.5505 8.4683 8.4683 9.8719 9.8719 11.3441 11.3441 11.5108 11.5108 k =-0.2520 0.5945 0.6457 ( 11168 PWs) bands (ev): -13.1744 -13.1744 -13.1604 -13.1604 -10.4892 -10.4892 -9.8564 -9.8564 -2.2295 -2.2295 -2.0290 -2.0290 -1.4270 -1.4270 -1.2764 -1.2764 -0.7962 -0.7962 -0.7409 -0.7409 -0.2963 -0.2963 -0.2359 -0.2359 0.2341 0.2341 0.3465 0.3465 0.6383 0.6383 2.4848 2.4848 4.0841 4.0841 4.4253 4.4253 4.6356 4.6356 5.3936 5.3936 5.5533 5.5533 8.4416 8.4416 9.8830 9.8830 11.3123 11.3123 11.5399 11.5399 k =-0.2452 0.5784 0.6282 ( 11176 PWs) bands (ev): -13.1801 -13.1801 -13.1550 -13.1550 -10.4866 -10.4866 -9.8589 -9.8589 -2.2325 -2.2325 -2.0268 -2.0268 -1.4236 -1.4236 -1.2747 -1.2747 -0.8112 -0.8112 -0.7370 -0.7370 -0.2886 -0.2886 -0.2487 -0.2487 0.2374 0.2374 0.3529 0.3529 0.6392 0.6392 2.5043 2.5043 4.0759 4.0759 4.4161 4.4161 4.6301 4.6301 5.3976 5.3976 5.5578 5.5578 8.4185 8.4185 9.8942 9.8942 11.2812 11.2812 11.5697 11.5697 k =-0.2384 0.5623 0.6108 ( 11178 PWs) bands (ev): -13.1862 -13.1862 -13.1500 -13.1500 -10.4835 -10.4835 -9.8609 -9.8609 -2.2360 -2.2360 -2.0235 -2.0235 -1.4205 -1.4205 -1.2736 -1.2736 -0.8277 -0.8277 -0.7310 -0.7310 -0.2825 -0.2825 -0.2605 -0.2605 0.2406 0.2406 0.3597 0.3597 0.6400 0.6400 2.5232 2.5232 4.0681 4.0681 4.4093 4.4093 4.6267 4.6267 5.4032 5.4032 5.5640 5.5640 8.3989 8.3989 9.9056 9.9056 11.2509 11.2509 11.6002 11.6002 k =-0.2316 0.5463 0.5933 ( 11182 PWs) bands (ev): -13.1927 -13.1927 -13.1454 -13.1454 -10.4800 -10.4800 -9.8624 -9.8624 -2.2400 -2.2400 -2.0189 -2.0189 -1.4176 -1.4176 -1.2731 -1.2731 -0.8446 -0.8446 -0.7239 -0.7239 -0.2839 -0.2839 -0.2649 -0.2649 0.2435 0.2435 0.3668 0.3668 0.6404 0.6404 2.5415 2.5415 4.0607 4.0607 4.4050 4.4050 4.6254 4.6254 5.4105 5.4105 5.5718 5.5718 8.3828 8.3828 9.9173 9.9173 11.2215 11.2215 11.6315 11.6315 k =-0.2248 0.5302 0.5759 ( 11192 PWs) bands (ev): -13.1995 -13.1995 -13.1411 -13.1411 -10.4760 -10.4760 -9.8635 -9.8635 -2.2446 -2.2446 -2.0132 -2.0132 -1.4150 -1.4150 -1.2732 -1.2732 -0.8615 -0.8615 -0.7162 -0.7162 -0.2951 -0.2951 -0.2600 -0.2600 0.2462 0.2462 0.3741 0.3741 0.6407 0.6407 2.5590 2.5590 4.0536 4.0536 4.4033 4.4033 4.6262 4.6262 5.4195 5.4195 5.5812 5.5812 8.3701 8.3701 9.9294 9.9294 11.1928 11.1928 11.6635 11.6635 k =-0.2180 0.5141 0.5584 ( 11190 PWs) bands (ev): -13.2066 -13.2066 -13.1373 -13.1373 -10.4717 -10.4717 -9.8642 -9.8642 -2.2496 -2.2496 -2.0064 -2.0064 -1.4126 -1.4126 -1.2740 -1.2740 -0.8781 -0.8781 -0.7079 -0.7079 -0.3084 -0.3084 -0.2529 -0.2529 0.2486 0.2486 0.3814 0.3814 0.6407 0.6407 2.5756 2.5756 4.0468 4.0468 4.4042 4.4042 4.6292 4.6292 5.4301 5.4301 5.5921 5.5921 8.3605 8.3605 9.9419 9.9419 11.1648 11.1648 11.6959 11.6959 k =-0.2112 0.4981 0.5410 ( 11186 PWs) bands (ev): -13.2140 -13.2140 -13.1338 -13.1338 -10.4671 -10.4671 -9.8644 -9.8644 -2.2551 -2.2551 -1.9985 -1.9985 -1.4104 -1.4104 -1.2756 -1.2756 -0.8943 -0.8943 -0.6992 -0.6992 -0.3219 -0.3219 -0.2456 -0.2456 0.2507 0.2507 0.3886 0.3886 0.6404 0.6404 2.5912 2.5912 4.0403 4.0403 4.4078 4.4078 4.6343 4.6343 5.4422 5.4422 5.6046 5.6046 8.3540 8.3540 9.9551 9.9551 11.1373 11.1373 11.7283 11.7283 k =-0.2044 0.4820 0.5235 ( 11172 PWs) bands (ev): -13.2218 -13.2218 -13.1307 -13.1307 -10.4620 -10.4620 -9.8642 -9.8642 -2.2610 -2.2610 -1.9896 -1.9896 -1.4084 -1.4084 -1.2780 -1.2780 -0.9098 -0.9098 -0.6902 -0.6902 -0.3351 -0.3351 -0.2383 -0.2383 0.2524 0.2524 0.3958 0.3958 0.6398 0.6398 2.6056 2.6056 4.0341 4.0341 4.4142 4.4142 4.6415 4.6415 5.4558 5.4558 5.6184 5.6184 8.3504 8.3504 9.9691 9.9691 11.1100 11.1100 11.7602 11.7602 k =-0.1975 0.4659 0.5061 ( 11184 PWs) bands (ev): -13.2297 -13.2297 -13.1279 -13.1279 -10.4567 -10.4567 -9.8635 -9.8635 -2.2672 -2.2672 -1.9798 -1.9798 -1.4067 -1.4067 -1.2811 -1.2811 -0.9247 -0.9247 -0.6809 -0.6809 -0.3478 -0.3478 -0.2312 -0.2312 0.2537 0.2537 0.4029 0.4029 0.6390 0.6390 2.6189 2.6189 4.0281 4.0281 4.4233 4.4233 4.6507 4.6507 5.4708 5.4708 5.6336 5.6336 8.3493 8.3493 9.9841 9.9841 11.0826 11.0826 11.7909 11.7909 k =-0.1907 0.4499 0.4886 ( 11204 PWs) bands (ev): -13.2379 -13.2379 -13.1256 -13.1256 -10.4511 -10.4511 -9.8625 -9.8625 -2.2738 -2.2738 -1.9692 -1.9692 -1.4052 -1.4052 -1.2850 -1.2850 -0.9388 -0.9388 -0.6714 -0.6714 -0.3598 -0.3598 -0.2244 -0.2244 0.2546 0.2546 0.4097 0.4097 0.6379 0.6379 2.6310 2.6310 4.0224 4.0224 4.4352 4.4352 4.6619 4.6619 5.4872 5.4872 5.6501 5.6501 8.3506 8.3506 10.0002 10.0002 11.0546 11.0546 11.8197 11.8197 k =-0.1839 0.4338 0.4712 ( 11202 PWs) bands (ev): -13.2462 -13.2462 -13.1236 -13.1236 -10.4453 -10.4453 -9.8611 -9.8611 -2.2806 -2.2806 -1.9578 -1.9578 -1.4040 -1.4040 -1.2896 -1.2896 -0.9522 -0.9522 -0.6620 -0.6620 -0.3708 -0.3708 -0.2178 -0.2178 0.2551 0.2551 0.4163 0.4163 0.6366 0.6366 2.6418 2.6418 4.0168 4.0168 4.4497 4.4497 4.6749 4.6749 5.5049 5.5049 5.6678 5.6678 8.3540 8.3540 10.0177 10.0177 11.0256 11.0256 11.8455 11.8455 k =-0.1771 0.4177 0.4537 ( 11200 PWs) bands (ev): -13.2546 -13.2546 -13.1220 -13.1220 -10.4392 -10.4392 -9.8593 -9.8593 -2.2876 -2.2876 -1.9458 -1.9458 -1.4032 -1.4032 -1.2949 -1.2949 -0.9649 -0.9649 -0.6526 -0.6526 -0.3805 -0.3805 -0.2116 -0.2116 0.2551 0.2551 0.4226 0.4226 0.6350 0.6350 2.6515 2.6515 4.0114 4.0114 4.4668 4.4668 4.6898 4.6898 5.5237 5.5237 5.6866 5.6866 8.3592 8.3592 10.0367 10.0367 10.9949 10.9949 11.8674 11.8674 k =-0.1703 0.4017 0.4363 ( 11192 PWs) bands (ev): -13.2632 -13.2632 -13.1206 -13.1206 -10.4330 -10.4330 -9.8572 -9.8572 -2.2949 -2.2949 -1.9331 -1.9331 -1.4027 -1.4027 -1.3006 -1.3006 -0.9768 -0.9768 -0.6435 -0.6435 -0.3888 -0.3888 -0.2056 -0.2056 0.2547 0.2547 0.4287 0.4287 0.6332 0.6332 2.6599 2.6599 4.0062 4.0062 4.4863 4.4863 4.7062 4.7062 5.5436 5.5436 5.7064 5.7064 8.3657 8.3657 10.0576 10.0576 10.9621 10.9621 11.8843 11.8843 k =-0.1635 0.3856 0.4188 ( 11182 PWs) bands (ev): -13.2718 -13.2718 -13.1196 -13.1196 -10.4267 -10.4267 -9.8548 -9.8548 -2.3022 -2.3022 -1.9199 -1.9199 -1.4027 -1.4027 -1.3068 -1.3068 -0.9879 -0.9879 -0.6349 -0.6349 -0.3954 -0.3954 -0.2000 -0.2000 0.2537 0.2537 0.4345 0.4345 0.6312 0.6312 2.6672 2.6672 4.0011 4.0011 4.5081 4.5081 4.7243 4.7243 5.5644 5.5644 5.7270 5.7270 8.3733 8.3733 10.0805 10.0805 10.9265 10.9265 11.8950 11.8950 k =-0.1567 0.3695 0.4014 ( 11184 PWs) bands (ev): -13.2804 -13.2804 -13.1189 -13.1189 -10.4202 -10.4202 -9.8521 -9.8521 -2.3096 -2.3096 -1.9063 -1.9063 -1.4032 -1.4032 -1.3131 -1.3131 -0.9984 -0.9984 -0.6270 -0.6270 -0.4001 -0.4001 -0.1947 -0.1947 0.2523 0.2523 0.4400 0.4400 0.6290 0.6290 2.6734 2.6734 3.9962 3.9962 4.5320 4.5320 4.7438 4.7438 5.5861 5.5861 5.7485 5.7485 8.3816 8.3816 10.1056 10.1056 10.8875 10.8875 11.8986 11.8986 k =-0.1499 0.3535 0.3839 ( 11190 PWs) bands (ev): -13.2890 -13.2890 -13.1185 -13.1185 -10.4137 -10.4137 -9.8492 -9.8492 -2.3171 -2.3171 -1.8924 -1.8924 -1.4044 -1.4044 -1.3195 -1.3195 -1.0082 -1.0082 -0.6201 -0.6201 -0.4025 -0.4025 -0.1897 -0.1897 0.2502 0.2502 0.4452 0.4452 0.6266 0.6266 2.6785 2.6785 3.9914 3.9914 4.5577 4.5577 4.7645 4.7645 5.6084 5.6084 5.7706 5.7706 8.3903 8.3903 10.1331 10.1331 10.8449 10.8449 11.8943 11.8943 k =-0.1430 0.3374 0.3665 ( 11197 PWs) bands (ev): -13.2975 -13.2975 -13.1184 -13.1184 -10.4072 -10.4072 -9.8460 -9.8460 -2.3246 -2.3246 -1.8781 -1.8781 -1.4064 -1.4064 -1.3256 -1.3256 -1.0174 -1.0174 -0.6143 -0.6143 -0.4024 -0.4024 -0.1850 -0.1850 0.2477 0.2477 0.4501 0.4501 0.6241 0.6241 2.6827 2.6827 3.9868 3.9868 4.5851 4.5851 4.7865 4.7865 5.6314 5.6314 5.7932 5.7932 8.3990 8.3990 10.1632 10.1632 10.7984 10.7984 11.8817 11.8817 k =-0.1362 0.3213 0.3490 ( 11181 PWs) bands (ev): -13.3059 -13.3059 -13.1184 -13.1184 -10.4006 -10.4006 -9.8427 -9.8427 -2.3321 -2.3321 -1.8637 -1.8637 -1.4092 -1.4092 -1.3313 -1.3313 -1.0261 -1.0261 -0.6099 -0.6099 -0.3999 -0.3999 -0.1806 -0.1806 0.2445 0.2445 0.4547 0.4547 0.6215 0.6215 2.6860 2.6860 3.9824 3.9824 4.6137 4.6137 4.8094 4.8094 5.6547 5.6547 5.8163 5.8163 8.4073 8.4073 10.1960 10.1960 10.7480 10.7480 11.8611 11.8611 k =-0.1294 0.3053 0.3316 ( 11189 PWs) bands (ev): -13.3142 -13.3142 -13.1187 -13.1187 -10.3942 -10.3942 -9.8393 -9.8393 -2.3395 -2.3395 -1.8492 -1.8492 -1.4130 -1.4130 -1.3365 -1.3365 -1.0342 -1.0342 -0.6069 -0.6069 -0.3948 -0.3948 -0.1766 -0.1766 0.2409 0.2409 0.4590 0.4590 0.6187 0.6187 2.6885 2.6885 3.9782 3.9782 4.6435 4.6435 4.8331 4.8331 5.6783 5.6783 5.8397 5.8397 8.4150 8.4150 10.2315 10.2315 10.6940 10.6940 11.8338 11.8338 k =-0.1226 0.2892 0.3141 ( 11187 PWs) bands (ev): -13.3223 -13.3223 -13.1191 -13.1191 -10.3878 -10.3878 -9.8358 -9.8358 -2.3468 -2.3468 -1.8346 -1.8346 -1.4177 -1.4177 -1.3409 -1.3409 -1.0418 -1.0418 -0.6051 -0.6051 -0.3874 -0.3874 -0.1729 -0.1729 0.2366 0.2366 0.4630 0.4630 0.6159 0.6159 2.6903 2.6903 3.9742 3.9742 4.6740 4.6740 4.8576 4.8576 5.7020 5.7020 5.8632 5.8632 8.4218 8.4218 10.2697 10.2697 10.6370 10.6370 11.8017 11.8017 k =-0.1158 0.2731 0.2967 ( 11175 PWs) bands (ev): -13.3302 -13.3302 -13.1197 -13.1197 -10.3816 -10.3816 -9.8322 -9.8322 -2.3539 -2.3539 -1.8201 -1.8201 -1.4233 -1.4233 -1.3447 -1.3447 -1.0490 -1.0490 -0.6045 -0.6045 -0.3777 -0.3777 -0.1694 -0.1694 0.2318 0.2318 0.4668 0.4668 0.6131 0.6131 2.6915 2.6915 3.9704 3.9704 4.7049 4.7049 4.8826 4.8826 5.7256 5.7256 5.8867 5.8867 8.4275 8.4275 10.3105 10.3105 10.5776 10.5776 11.7663 11.7663 k =-0.1090 0.2571 0.2792 ( 11177 PWs) bands (ev): -13.3379 -13.3379 -13.1205 -13.1205 -10.3755 -10.3755 -9.8285 -9.8285 -2.3609 -2.3609 -1.8057 -1.8057 -1.4297 -1.4297 -1.3478 -1.3478 -1.0557 -1.0557 -0.6048 -0.6048 -0.3663 -0.3663 -0.1662 -0.1662 0.2264 0.2264 0.4703 0.4703 0.6102 0.6102 2.6922 2.6922 3.9668 3.9668 4.7360 4.7360 4.9079 4.9079 5.7490 5.7490 5.9100 5.9100 8.4320 8.4320 10.3536 10.3536 10.5170 10.5170 11.7289 11.7289 k =-0.1022 0.2410 0.2618 ( 11189 PWs) bands (ev): -13.3452 -13.3452 -13.1213 -13.1213 -10.3696 -10.3696 -9.8249 -9.8249 -2.3677 -2.3677 -1.7915 -1.7915 -1.4366 -1.4366 -1.3503 -1.3503 -1.0620 -1.0620 -0.6057 -0.6057 -0.3533 -0.3533 -0.1633 -0.1633 0.2205 0.2205 0.4735 0.4735 0.6073 0.6073 2.6924 2.6924 3.9634 3.9634 4.7670 4.7670 4.9334 4.9334 5.7720 5.7720 5.9331 5.9331 8.4351 8.4351 10.3968 10.3968 10.4577 10.4577 11.6902 11.6902 k =-0.0954 0.2249 0.2443 ( 11187 PWs) bands (ev): -13.3523 -13.3523 -13.1222 -13.1222 -10.3639 -10.3639 -9.8214 -9.8214 -2.3742 -2.3742 -1.7776 -1.7776 -1.4440 -1.4440 -1.3524 -1.3524 -1.0678 -1.0678 -0.6071 -0.6071 -0.3392 -0.3392 -0.1606 -0.1606 0.2142 0.2142 0.4765 0.4765 0.6045 0.6045 2.6923 2.6923 3.9602 3.9602 4.7974 4.7974 4.9589 4.9589 5.7945 5.7945 5.9557 5.9557 8.4368 8.4368 10.3877 10.3877 10.4531 10.4531 11.6505 11.6505 k =-0.0886 0.2089 0.2269 ( 11201 PWs) bands (ev): -13.3590 -13.3590 -13.1232 -13.1232 -10.3585 -10.3585 -9.8179 -9.8179 -2.3805 -2.3805 -1.7640 -1.7640 -1.4516 -1.4516 -1.3541 -1.3541 -1.0732 -1.0732 -0.6088 -0.6088 -0.3242 -0.3242 -0.1581 -0.1581 0.2073 0.2073 0.4793 0.4793 0.6018 0.6018 2.6918 2.6918 3.9572 3.9572 4.8271 4.8271 4.9843 4.9843 5.8162 5.8162 5.9778 5.9778 8.4371 8.4371 10.3292 10.3292 10.5004 10.5004 11.6102 11.6102 k =-0.0817 0.1928 0.2094 ( 11209 PWs) bands (ev): -13.3653 -13.3653 -13.1242 -13.1242 -10.3534 -10.3534 -9.8145 -9.8145 -2.3864 -2.3864 -1.7508 -1.7508 -1.4592 -1.4592 -1.3557 -1.3557 -1.0782 -1.0782 -0.6106 -0.6106 -0.3087 -0.3087 -0.1559 -0.1559 0.2000 0.2000 0.4818 0.4818 0.5992 0.5992 2.6911 2.6911 3.9545 3.9545 4.8556 4.8556 5.0092 5.0092 5.8370 5.8370 5.9991 5.9991 8.4362 8.4362 10.2705 10.2705 10.5508 10.5508 11.5695 11.5695 k =-0.0749 0.1767 0.1920 ( 11211 PWs) bands (ev): -13.3713 -13.3713 -13.1252 -13.1252 -10.3485 -10.3485 -9.8113 -9.8113 -2.3920 -2.3920 -1.7382 -1.7382 -1.4668 -1.4668 -1.3570 -1.3570 -1.0827 -1.0827 -0.6124 -0.6124 -0.2928 -0.2928 -0.1538 -0.1538 0.1923 0.1923 0.4841 0.4841 0.5967 0.5967 2.6903 2.6903 3.9519 3.9519 4.8827 4.8827 5.0336 5.0336 5.8568 5.8568 6.0194 6.0194 8.4341 8.4341 10.2138 10.2138 10.6023 10.6023 11.5285 11.5285 k =-0.0681 0.1607 0.1745 ( 11199 PWs) bands (ev): -13.3768 -13.3768 -13.1262 -13.1262 -10.3440 -10.3440 -9.8082 -9.8082 -2.3972 -2.3972 -1.7261 -1.7261 -1.4742 -1.4742 -1.3583 -1.3583 -1.0868 -1.0868 -0.6143 -0.6143 -0.2770 -0.2770 -0.1519 -0.1519 0.1844 0.1844 0.4861 0.4861 0.5943 0.5943 2.6893 2.6893 3.9496 3.9496 4.9083 4.9083 5.0571 5.0571 5.8754 5.8754 6.0387 6.0387 8.4309 8.4309 10.1601 10.1601 10.6540 10.6540 11.4875 11.4875 k =-0.0613 0.1446 0.1571 ( 11195 PWs) bands (ev): -13.3818 -13.3818 -13.1272 -13.1272 -10.3399 -10.3399 -9.8054 -9.8054 -2.4020 -2.4020 -1.7146 -1.7146 -1.4814 -1.4814 -1.3595 -1.3595 -1.0905 -1.0905 -0.6160 -0.6160 -0.2614 -0.2614 -0.1501 -0.1501 0.1763 0.1763 0.4880 0.4880 0.5921 0.5921 2.6883 2.6883 3.9475 3.9475 4.9319 4.9319 5.0796 5.0796 5.8926 5.8926 6.0568 6.0568 8.4271 8.4271 10.1099 10.1099 10.7053 10.7053 11.4467 11.4467 k =-0.0545 0.1285 0.1396 ( 11189 PWs) bands (ev): -13.3864 -13.3864 -13.1281 -13.1281 -10.3362 -10.3362 -9.8028 -9.8028 -2.4064 -2.4064 -1.7039 -1.7039 -1.4882 -1.4882 -1.3606 -1.3606 -1.0938 -1.0938 -0.6176 -0.6176 -0.2463 -0.2463 -0.1483 -0.1483 0.1681 0.1681 0.4896 0.4896 0.5901 0.5901 2.6873 2.6873 3.9456 3.9456 4.9535 4.9535 5.1007 5.1007 5.9084 5.9084 6.0735 6.0735 8.4226 8.4226 10.0638 10.0638 10.7556 10.7556 11.4063 11.4063 k =-0.0477 0.1125 0.1222 ( 11181 PWs) bands (ev): -13.3905 -13.3905 -13.1290 -13.1290 -10.3328 -10.3328 -9.8004 -9.8004 -2.4104 -2.4104 -1.6939 -1.6939 -1.4947 -1.4947 -1.3616 -1.3616 -1.0966 -1.0966 -0.6190 -0.6190 -0.2321 -0.2321 -0.1466 -0.1466 0.1600 0.1600 0.4910 0.4910 0.5883 0.5883 2.6862 2.6862 3.9440 3.9440 4.9729 4.9729 5.1202 5.1202 5.9226 5.9226 6.0886 6.0886 8.4179 8.4179 10.0221 10.0221 10.8045 10.8045 11.3665 11.3665 k =-0.0409 0.0964 0.1047 ( 11185 PWs) bands (ev): -13.3940 -13.3940 -13.1298 -13.1298 -10.3299 -10.3299 -9.7983 -9.7983 -2.4138 -2.4138 -1.6849 -1.6849 -1.5006 -1.5006 -1.3626 -1.3626 -1.0990 -1.0990 -0.6202 -0.6202 -0.2191 -0.2191 -0.1449 -0.1449 0.1521 0.1521 0.4922 0.4922 0.5867 0.5867 2.6853 2.6853 3.9426 3.9426 4.9899 4.9899 5.1377 5.1377 5.9351 5.9351 6.1021 6.1021 8.4132 8.4132 9.9853 9.9853 10.8513 10.8513 11.3276 11.3276 k =-0.0341 0.0803 0.0873 ( 11191 PWs) bands (ev): -13.3971 -13.3971 -13.1304 -13.1304 -10.3273 -10.3273 -9.7965 -9.7965 -2.4168 -2.4168 -1.6769 -1.6769 -1.5058 -1.5058 -1.3635 -1.3635 -1.1010 -1.1010 -0.6213 -0.6213 -0.2075 -0.2075 -0.1431 -0.1431 0.1448 0.1448 0.4933 0.4933 0.5854 0.5854 2.6845 2.6845 3.9413 3.9413 5.0044 5.0044 5.1531 5.1531 5.9459 5.9459 6.1137 6.1137 8.4086 8.4086 9.9536 9.9536 10.8959 10.8959 11.2897 11.2897 k =-0.0272 0.0643 0.0698 ( 11203 PWs) bands (ev): -13.3996 -13.3996 -13.1310 -13.1310 -10.3253 -10.3253 -9.7950 -9.7950 -2.4192 -2.4192 -1.6701 -1.6701 -1.5104 -1.5104 -1.3642 -1.3642 -1.1027 -1.1027 -0.6221 -0.6221 -0.1978 -0.1978 -0.1413 -0.1413 0.1382 0.1382 0.4941 0.4941 0.5843 0.5843 2.6837 2.6837 3.9403 3.9403 5.0164 5.0164 5.1661 5.1661 5.9548 5.9548 6.1233 6.1233 8.4046 8.4046 9.9274 9.9274 10.9379 10.9379 11.2531 11.2531 k =-0.0204 0.0482 0.0524 ( 11219 PWs) bands (ev): -13.4016 -13.4016 -13.1315 -13.1315 -10.3236 -10.3236 -9.7938 -9.7938 -2.4211 -2.4211 -1.6646 -1.6646 -1.5142 -1.5142 -1.3649 -1.3649 -1.1039 -1.1039 -0.6228 -0.6228 -0.1901 -0.1901 -0.1395 -0.1395 0.1326 0.1326 0.4947 0.4947 0.5834 0.5834 2.6831 2.6831 3.9396 3.9396 5.0258 5.0258 5.1764 5.1764 5.9617 5.9617 6.1310 6.1310 8.4012 8.4012 9.9068 9.9068 10.9772 10.9772 11.2178 11.2178 k =-0.0136 0.0321 0.0349 ( 11237 PWs) bands (ev): -13.4030 -13.4030 -13.1318 -13.1318 -10.3225 -10.3225 -9.7930 -9.7930 -2.4225 -2.4225 -1.6605 -1.6605 -1.5170 -1.5170 -1.3653 -1.3653 -1.1048 -1.1048 -0.6233 -0.6233 -0.1847 -0.1847 -0.1378 -0.1378 0.1284 0.1284 0.4952 0.4952 0.5828 0.5828 2.6827 2.6827 3.9390 3.9390 5.0326 5.0326 5.1840 5.1840 5.9668 5.9668 6.1365 6.1365 8.3986 8.3986 9.8919 9.8919 11.0130 11.0130 11.1848 11.1848 k =-0.0068 0.0161 0.0175 ( 11229 PWs) bands (ev): -13.4038 -13.4038 -13.1320 -13.1320 -10.3218 -10.3218 -9.7924 -9.7924 -2.4233 -2.4233 -1.6580 -1.6580 -1.5187 -1.5187 -1.3656 -1.3656 -1.1053 -1.1053 -0.6236 -0.6236 -0.1815 -0.1815 -0.1367 -0.1367 0.1257 0.1257 0.4954 0.4954 0.5824 0.5824 2.6824 2.6824 3.9387 3.9387 5.0366 5.0366 5.1885 5.1885 5.9698 5.9698 6.1398 6.1398 8.3970 8.3970 9.8830 9.8830 11.0427 11.0427 11.1567 11.1567 k = 0.0000 0.0000 0.0000 ( 11219 PWs) bands (ev): -13.4041 -13.4041 -13.1321 -13.1321 -10.3215 -10.3215 -9.7923 -9.7923 -2.4236 -2.4236 -1.6572 -1.6572 -1.5193 -1.5193 -1.3657 -1.3657 -1.1055 -1.1055 -0.6237 -0.6237 -0.1804 -0.1804 -0.1363 -0.1363 0.1248 0.1248 0.4955 0.4955 0.5823 0.5823 2.6823 2.6823 3.9386 3.9386 5.0380 5.0380 5.1901 5.1901 5.9708 5.9708 6.1409 6.1409 8.3965 8.3965 9.8800 9.8800 11.0565 11.0565 11.1435 11.1435 k = 0.0000 0.0000 0.0000 ( 11219 PWs) bands (ev): -13.4041 -13.4041 -13.1321 -13.1321 -10.3215 -10.3215 -9.7923 -9.7923 -2.4236 -2.4236 -1.6572 -1.6572 -1.5193 -1.5193 -1.3657 -1.3657 -1.1055 -1.1055 -0.6237 -0.6237 -0.1804 -0.1804 -0.1363 -0.1363 0.1248 0.1248 0.4955 0.4955 0.5823 0.5823 2.6823 2.6823 3.9386 3.9386 5.0380 5.0380 5.1901 5.1901 5.9708 5.9708 6.1409 6.1409 8.3965 8.3965 9.8800 9.8800 11.0565 11.0565 11.1435 11.1435 k = 0.0227 0.0096 0.0000 ( 11223 PWs) bands (ev): -13.4040 -13.4040 -13.1322 -13.1322 -10.3222 -10.3222 -9.7917 -9.7917 -2.4225 -2.4225 -1.6581 -1.6581 -1.5197 -1.5197 -1.3656 -1.3656 -1.1053 -1.1053 -0.6235 -0.6235 -0.1807 -0.1807 -0.1371 -0.1371 0.1257 0.1257 0.4959 0.4959 0.5823 0.5823 2.6778 2.6778 3.9419 3.9419 5.0387 5.0387 5.1908 5.1908 5.9704 5.9704 6.1404 6.1404 8.4006 8.4006 9.8794 9.8794 11.0582 11.0582 11.1378 11.1378 k = 0.0455 0.0193 0.0000 ( 11203 PWs) bands (ev): -13.4035 -13.4035 -13.1326 -13.1326 -10.3239 -10.3239 -9.7898 -9.7898 -2.4193 -2.4193 -1.6608 -1.6608 -1.5207 -1.5207 -1.3653 -1.3653 -1.1047 -1.1047 -0.6229 -0.6229 -0.1817 -0.1817 -0.1395 -0.1395 0.1283 0.1283 0.4972 0.4972 0.5825 0.5825 2.6645 2.6645 3.9515 3.9515 5.0408 5.0408 5.1929 5.1929 5.9691 5.9691 6.1387 6.1387 8.4130 8.4130 9.8775 9.8775 11.0632 11.0632 11.1213 11.1213 k = 0.0682 0.0289 0.0000 ( 11203 PWs) bands (ev): -13.4028 -13.4028 -13.1332 -13.1332 -10.3269 -10.3269 -9.7868 -9.7868 -2.4140 -2.4140 -1.6653 -1.6653 -1.5225 -1.5225 -1.3648 -1.3648 -1.1036 -1.1036 -0.6220 -0.6220 -0.1831 -0.1831 -0.1434 -0.1434 0.1323 0.1323 0.4992 0.4992 0.5829 0.5829 2.6431 2.6431 3.9669 3.9669 5.0442 5.0442 5.1964 5.1964 5.9670 5.9670 6.1360 6.1360 8.4334 8.4334 9.8744 9.8744 11.0714 11.0714 11.0951 11.0951 k = 0.0909 0.0385 0.0000 ( 11207 PWs) bands (ev): -13.4018 -13.4018 -13.1341 -13.1341 -10.3308 -10.3308 -9.7827 -9.7827 -2.4067 -2.4067 -1.6715 -1.6715 -1.5250 -1.5250 -1.3641 -1.3641 -1.1017 -1.1017 -0.6207 -0.6207 -0.1850 -0.1850 -0.1488 -0.1488 0.1374 0.1374 0.5019 0.5019 0.5834 0.5834 2.6148 2.6148 3.9871 3.9871 5.0489 5.0489 5.2012 5.2012 5.9641 5.9641 6.1321 6.1321 8.4616 8.4616 9.8702 9.8702 11.0609 11.0609 11.0827 11.0827 k = 0.1136 0.0482 0.0000 ( 11207 PWs) bands (ev): -13.4006 -13.4006 -13.1352 -13.1352 -10.3357 -10.3357 -9.7777 -9.7777 -2.3974 -2.3974 -1.6793 -1.6793 -1.5285 -1.5285 -1.3632 -1.3632 -1.0987 -1.0987 -0.6190 -0.6190 -0.1872 -0.1872 -0.1555 -0.1555 0.1429 0.1429 0.5053 0.5053 0.5841 0.5841 2.5810 2.5810 4.0111 4.0111 5.0549 5.0549 5.2073 5.2073 5.9604 5.9604 6.1273 6.1273 8.4973 8.4973 9.8651 9.8651 11.0206 11.0206 11.0968 11.0968 k = 0.1364 0.0578 0.0000 ( 11195 PWs) bands (ev): -13.3991 -13.3991 -13.1365 -13.1365 -10.3413 -10.3413 -9.7719 -9.7719 -2.3864 -2.3864 -1.6886 -1.6886 -1.5329 -1.5329 -1.3621 -1.3621 -1.0945 -1.0945 -0.6170 -0.6170 -0.1896 -0.1896 -0.1634 -0.1634 0.1485 0.1485 0.5090 0.5090 0.5850 0.5850 2.5432 2.5432 4.0377 4.0377 5.0621 5.0621 5.2146 5.2146 5.9559 5.9559 6.1215 6.1215 8.5399 8.5399 9.8591 9.8591 10.9759 10.9759 11.1135 11.1135 k = 0.1591 0.0675 0.0000 ( 11183 PWs) bands (ev): -13.3974 -13.3974 -13.1380 -13.1380 -10.3475 -10.3475 -9.7655 -9.7655 -2.3737 -2.3737 -1.6991 -1.6991 -1.5383 -1.5383 -1.3609 -1.3609 -1.0887 -1.0887 -0.6146 -0.6146 -0.1920 -0.1920 -0.1724 -0.1724 0.1535 0.1535 0.5131 0.5131 0.5861 0.5861 2.5027 2.5027 4.0659 4.0659 5.0704 5.0704 5.2230 5.2230 5.9508 5.9508 6.1148 6.1148 8.5889 8.5889 9.8525 9.8525 10.9286 10.9286 11.1323 11.1323 k = 0.1818 0.0771 0.0000 ( 11199 PWs) bands (ev): -13.3955 -13.3955 -13.1397 -13.1397 -10.3542 -10.3542 -9.7586 -9.7586 -2.3596 -2.3596 -1.7108 -1.7108 -1.5446 -1.5446 -1.3596 -1.3596 -1.0812 -1.0812 -0.6119 -0.6119 -0.1946 -0.1946 -0.1821 -0.1821 0.1575 0.1575 0.5173 0.5173 0.5875 0.5875 2.4609 2.4609 4.0949 4.0949 5.0796 5.0796 5.2324 5.2324 5.9449 5.9449 6.1073 6.1073 8.6437 8.6437 9.8454 9.8454 10.8798 10.8798 11.1530 11.1530 k = 0.2045 0.0867 0.0000 ( 11203 PWs) bands (ev): -13.3935 -13.3935 -13.1415 -13.1415 -10.3612 -10.3612 -9.7514 -9.7514 -2.3443 -2.3443 -1.7233 -1.7233 -1.5519 -1.5519 -1.3582 -1.3582 -1.0718 -1.0718 -0.6089 -0.6089 -0.1972 -0.1972 -0.1925 -0.1925 0.1599 0.1599 0.5215 0.5215 0.5890 0.5890 2.4190 2.4190 4.1238 4.1238 5.0897 5.0897 5.2425 5.2425 5.9385 5.9385 6.0991 6.0991 8.7035 8.7035 9.8380 9.8380 10.8308 10.8308 11.1750 11.1750 k = 0.2273 0.0964 0.0000 ( 11219 PWs) bands (ev): -13.3913 -13.3913 -13.1434 -13.1434 -10.3684 -10.3684 -9.7440 -9.7440 -2.3280 -2.3280 -1.7365 -1.7365 -1.5600 -1.5600 -1.3567 -1.3567 -1.0604 -1.0604 -0.6057 -0.6057 -0.2034 -0.2034 -0.1998 -0.1998 0.1605 0.1605 0.5256 0.5256 0.5908 0.5908 2.3780 2.3780 4.1521 4.1521 5.1005 5.1005 5.2534 5.2534 5.9316 5.9316 6.0904 6.0904 8.7675 8.7675 9.8305 9.8305 10.7824 10.7824 11.1975 11.1976 k = 0.2500 0.1060 0.0000 ( 11215 PWs) bands (ev): -13.3891 -13.3891 -13.1454 -13.1454 -10.3755 -10.3755 -9.7367 -9.7367 -2.3110 -2.3110 -1.7501 -1.7501 -1.5688 -1.5688 -1.3552 -1.3552 -1.0473 -1.0473 -0.6022 -0.6022 -0.2145 -0.2145 -0.2025 -0.2025 0.1591 0.1591 0.5294 0.5294 0.5929 0.5929 2.3388 2.3388 4.1793 4.1793 5.1117 5.1117 5.2647 5.2647 5.9243 5.9243 6.0812 6.0812 8.8348 8.8348 9.8230 9.8230 10.7355 10.7355 11.1609 11.1609 k = 0.2727 0.1156 0.0000 ( 11199 PWs) bands (ev): -13.3868 -13.3868 -13.1475 -13.1475 -10.3824 -10.3824 -9.7295 -9.7295 -2.2936 -2.2936 -1.7639 -1.7639 -1.5781 -1.5781 -1.3537 -1.3537 -1.0325 -1.0325 -0.5985 -0.5985 -0.2257 -0.2257 -0.2054 -0.2054 0.1555 0.1555 0.5329 0.5329 0.5951 0.5951 2.3021 2.3021 4.2050 4.2050 5.1232 5.1232 5.2763 5.2763 5.9168 5.9168 6.0717 6.0717 8.9044 8.9044 9.8157 9.8157 10.6906 10.6906 11.0923 11.0923 k = 0.2955 0.1253 0.0000 ( 11191 PWs) bands (ev): -13.3846 -13.3846 -13.1495 -13.1495 -10.3891 -10.3891 -9.7226 -9.7226 -2.2761 -2.2761 -1.7775 -1.7775 -1.5876 -1.5876 -1.3522 -1.3522 -1.0163 -1.0163 -0.5947 -0.5947 -0.2368 -0.2368 -0.2085 -0.2085 0.1499 0.1499 0.5360 0.5360 0.5975 0.5975 2.2684 2.2684 4.2288 4.2288 5.1348 5.1348 5.2879 5.2879 5.9092 5.9092 6.0622 6.0622 8.9751 8.9751 9.8086 9.8086 10.6482 10.6482 11.0253 11.0253 k = 0.3182 0.1349 0.0000 ( 11183 PWs) bands (ev): -13.3823 -13.3823 -13.1515 -13.1515 -10.3954 -10.3954 -9.7160 -9.7160 -2.2587 -2.2587 -1.7908 -1.7908 -1.5973 -1.5973 -1.3508 -1.3508 -0.9991 -0.9991 -0.5909 -0.5909 -0.2475 -0.2475 -0.2117 -0.2117 0.1426 0.1426 0.5387 0.5387 0.6000 0.6000 2.2381 2.2381 4.2506 4.2506 5.1462 5.1462 5.2993 5.2993 5.9016 5.9016 6.0528 6.0528 9.0459 9.0459 9.8020 9.8020 10.6085 10.6085 10.9606 10.9606 k = 0.3409 0.1445 0.0000 ( 11187 PWs) bands (ev): -13.3802 -13.3802 -13.1534 -13.1534 -10.4011 -10.4011 -9.7100 -9.7100 -2.2420 -2.2420 -1.8034 -1.8034 -1.6067 -1.6067 -1.3494 -1.3494 -0.9815 -0.9815 -0.5871 -0.5871 -0.2577 -0.2577 -0.2153 -0.2153 0.1339 0.1339 0.5410 0.5410 0.6025 0.6025 2.2115 2.2115 4.2701 4.2701 5.1572 5.1572 5.3104 5.3104 5.8942 5.8942 6.0437 6.0437 9.1152 9.1152 9.7960 9.7960 10.5718 10.5718 10.8993 10.8993 k = 0.3636 0.1542 0.0000 ( 11203 PWs) bands (ev): -13.3783 -13.3783 -13.1552 -13.1552 -10.4063 -10.4063 -9.7047 -9.7047 -2.2262 -2.2262 -1.8152 -1.8152 -1.6156 -1.6156 -1.3482 -1.3482 -0.9639 -0.9639 -0.5834 -0.5834 -0.2671 -0.2671 -0.2190 -0.2190 0.1245 0.1245 0.5429 0.5429 0.6049 0.6049 2.1886 2.1886 4.2873 4.2873 5.1674 5.1674 5.3206 5.3206 5.8872 5.8872 6.0351 6.0351 9.1817 9.1817 9.7905 9.7905 10.5385 10.5385 10.8423 10.8423 k = 0.3864 0.1638 0.0000 ( 11195 PWs) bands (ev): -13.3765 -13.3765 -13.1568 -13.1568 -10.4109 -10.4109 -9.7000 -9.7000 -2.2119 -2.2119 -1.8257 -1.8257 -1.6238 -1.6238 -1.3471 -1.3471 -0.9472 -0.9472 -0.5800 -0.5800 -0.2755 -0.2755 -0.2228 -0.2228 0.1150 0.1150 0.5445 0.5445 0.6071 0.6071 2.1695 2.1695 4.3019 4.3019 5.1767 5.1767 5.3300 5.3300 5.8809 5.8809 6.0273 6.0273 9.2435 9.2435 9.7858 9.7858 10.5085 10.5085 10.7910 10.7910 k = 0.4091 0.1734 0.0000 ( 11183 PWs) bands (ev): -13.3750 -13.3750 -13.1581 -13.1581 -10.4146 -10.4146 -9.6960 -9.6960 -2.1993 -2.1993 -1.8349 -1.8349 -1.6310 -1.6310 -1.3462 -1.3462 -0.9319 -0.9319 -0.5770 -0.5770 -0.2827 -0.2827 -0.2266 -0.2266 0.1060 0.1060 0.5457 0.5457 0.6090 0.6090 2.1541 2.1541 4.3140 4.3140 5.1847 5.1847 5.3380 5.3380 5.8754 5.8754 6.0206 6.0206 9.2987 9.2987 9.7818 9.7818 10.4823 10.4823 10.7467 10.7467 k = 0.4318 0.1831 0.0000 ( 11183 PWs) bands (ev): -13.3738 -13.3738 -13.1592 -13.1592 -10.4176 -10.4176 -9.6929 -9.6929 -2.1889 -2.1889 -1.8423 -1.8423 -1.6369 -1.6369 -1.3455 -1.3455 -0.9190 -0.9190 -0.5744 -0.5744 -0.2886 -0.2886 -0.2300 -0.2300 0.0983 0.0983 0.5466 0.5466 0.6105 0.6105 2.1422 2.1422 4.3234 4.3234 5.1912 5.1912 5.3446 5.3446 5.8709 5.8709 6.0150 6.0150 9.3451 9.3451 9.7787 9.7787 10.4604 10.4604 10.7106 10.7106 k = 0.4545 0.1927 0.0000 ( 11191 PWs) bands (ev): -13.3729 -13.3729 -13.1600 -13.1600 -10.4198 -10.4198 -9.6906 -9.6906 -2.1812 -2.1812 -1.8479 -1.8479 -1.6413 -1.6413 -1.3449 -1.3449 -0.9091 -0.9091 -0.5725 -0.5725 -0.2929 -0.2929 -0.2328 -0.2328 0.0924 0.0924 0.5472 0.5472 0.6117 0.6117 2.1339 2.1339 4.3302 4.3302 5.1961 5.1961 5.3494 5.3494 5.8675 5.8675 6.0109 6.0109 9.3805 9.3805 9.7764 9.7764 10.4436 10.4436 10.6840 10.6840 k = 0.4773 0.2024 0.0000 ( 11191 PWs) bands (ev): -13.3724 -13.3724 -13.1605 -13.1605 -10.4211 -10.4211 -9.6893 -9.6893 -2.1764 -2.1764 -1.8513 -1.8513 -1.6440 -1.6440 -1.3446 -1.3446 -0.9029 -0.9029 -0.5714 -0.5714 -0.2956 -0.2956 -0.2346 -0.2346 0.0886 0.0886 0.5476 0.5476 0.6124 0.6124 2.1289 2.1289 4.3343 4.3343 5.1990 5.1990 5.3524 5.3524 5.8655 5.8655 6.0084 6.0084 9.4028 9.4028 9.7751 9.7751 10.4329 10.4329 10.6677 10.6677 k = 0.5000 0.2120 0.0000 ( 11192 PWs) bands (ev): -13.3722 -13.3722 -13.1607 -13.1607 -10.4216 -10.4216 -9.6888 -9.6888 -2.1747 -2.1747 -1.8524 -1.8524 -1.6449 -1.6449 -1.3445 -1.3445 -0.9008 -0.9008 -0.5709 -0.5709 -0.2965 -0.2965 -0.2352 -0.2352 0.0873 0.0873 0.5477 0.5477 0.6127 0.6127 2.1272 2.1272 4.3357 4.3357 5.2000 5.2000 5.3534 5.3534 5.8648 5.8648 6.0076 6.0076 9.4104 9.4104 9.7746 9.7746 10.4292 10.4292 10.6622 10.6622 k = 0.5000 0.2120 0.0000 ( 11192 PWs) bands (ev): -13.3722 -13.3722 -13.1607 -13.1607 -10.4216 -10.4216 -9.6888 -9.6888 -2.1747 -2.1747 -1.8524 -1.8524 -1.6449 -1.6449 -1.3445 -1.3445 -0.9008 -0.9008 -0.5709 -0.5709 -0.2965 -0.2965 -0.2352 -0.2352 0.0873 0.0873 0.5477 0.5477 0.6127 0.6127 2.1272 2.1272 4.3357 4.3357 5.2000 5.2000 5.3534 5.3534 5.8648 5.8648 6.0076 6.0076 9.4104 9.4104 9.7746 9.7746 10.4292 10.4292 10.6622 10.6622 k = 0.4931 0.2282 0.0177 ( 11192 PWs) bands (ev): -13.3719 -13.3719 -13.1606 -13.1606 -10.4218 -10.4218 -9.6891 -9.6891 -2.1749 -2.1749 -1.8527 -1.8527 -1.6445 -1.6445 -1.3445 -1.3445 -0.9006 -0.9006 -0.5709 -0.5709 -0.2962 -0.2962 -0.2355 -0.2355 0.0875 0.0875 0.5476 0.5476 0.6122 0.6122 2.1273 2.1273 4.3354 4.3354 5.1988 5.1988 5.3521 5.3521 5.8636 5.8636 6.0063 6.0063 9.4112 9.4112 9.7775 9.7775 10.4289 10.4289 10.6643 10.6643 k = 0.4862 0.2445 0.0353 ( 11208 PWs) bands (ev): -13.3711 -13.3711 -13.1603 -13.1603 -10.4223 -10.4223 -9.6898 -9.6898 -2.1753 -2.1753 -1.8535 -1.8535 -1.6434 -1.6434 -1.3444 -1.3444 -0.9001 -0.9001 -0.5707 -0.5707 -0.2953 -0.2953 -0.2365 -0.2365 0.0880 0.0880 0.5474 0.5474 0.6109 0.6109 2.1277 2.1277 4.3346 4.3346 5.1952 5.1952 5.3480 5.3480 5.8603 5.8603 6.0027 6.0027 9.4134 9.4134 9.7861 9.7861 10.4273 10.4273 10.6708 10.6708 k = 0.4793 0.2608 0.0530 ( 11200 PWs) bands (ev): -13.3697 -13.3697 -13.1599 -13.1599 -10.4232 -10.4232 -9.6910 -9.6910 -2.1760 -2.1760 -1.8549 -1.8549 -1.6415 -1.6415 -1.3443 -1.3443 -0.8993 -0.8993 -0.5704 -0.5704 -0.2938 -0.2938 -0.2381 -0.2381 0.0889 0.0889 0.5469 0.5469 0.6088 0.6088 2.1282 2.1282 4.3333 4.3333 5.1892 5.1892 5.3412 5.3412 5.8548 5.8548 5.9967 5.9967 9.4171 9.4171 9.8005 9.8005 10.4227 10.4227 10.6823 10.6823 k = 0.4724 0.2770 0.0707 ( 11212 PWs) bands (ev): -13.3679 -13.3679 -13.1592 -13.1592 -10.4244 -10.4244 -9.6927 -9.6927 -2.1770 -2.1770 -1.8568 -1.8568 -1.6388 -1.6388 -1.3441 -1.3441 -0.8982 -0.8982 -0.5700 -0.5700 -0.2917 -0.2917 -0.2403 -0.2403 0.0901 0.0901 0.5461 0.5461 0.6061 0.6061 2.1289 2.1289 4.3315 4.3315 5.1808 5.1808 5.3319 5.3319 5.8471 5.8471 5.9885 5.9885 9.4221 9.4221 9.8205 9.8205 10.4124 10.4124 10.6995 10.6995 k = 0.4655 0.2933 0.0883 ( 11216 PWs) bands (ev): -13.3655 -13.3655 -13.1585 -13.1585 -10.4260 -10.4260 -9.6949 -9.6949 -2.1782 -2.1782 -1.8593 -1.8593 -1.6354 -1.6354 -1.3439 -1.3439 -0.8967 -0.8967 -0.5694 -0.5694 -0.2893 -0.2893 -0.2430 -0.2430 0.0917 0.0917 0.5448 0.5448 0.6029 0.6029 2.1299 2.1299 4.3292 4.3292 5.1700 5.1700 5.3201 5.3201 5.8374 5.8374 5.9782 5.9782 9.4282 9.4282 9.8459 9.8459 10.3939 10.3939 10.7231 10.7231 k = 0.4586 0.3096 0.1060 ( 11222 PWs) bands (ev): -13.3626 -13.3626 -13.1575 -13.1575 -10.4278 -10.4278 -9.6975 -9.6975 -2.1796 -2.1796 -1.8623 -1.8623 -1.6314 -1.6314 -1.3436 -1.3436 -0.8949 -0.8949 -0.5687 -0.5687 -0.2865 -0.2865 -0.2461 -0.2461 0.0937 0.0937 0.5428 0.5428 0.5994 0.5994 2.1312 2.1312 4.3264 4.3264 5.1571 5.1571 5.3059 5.3059 5.8258 5.8258 5.9659 5.9659 9.4352 9.4352 9.8765 9.8765 10.3658 10.3658 10.7527 10.7527 k = 0.4517 0.3258 0.1236 ( 11210 PWs) bands (ev): -13.3592 -13.3592 -13.1564 -13.1564 -10.4300 -10.4300 -9.7006 -9.7006 -2.1813 -2.1813 -1.8659 -1.8659 -1.6267 -1.6267 -1.3432 -1.3432 -0.8929 -0.8929 -0.5679 -0.5679 -0.2838 -0.2838 -0.2492 -0.2492 0.0960 0.0960 0.5398 0.5398 0.5961 0.5961 2.1329 2.1329 4.3231 4.3231 5.1419 5.1419 5.2895 5.2895 5.8123 5.8123 5.9518 5.9518 9.4429 9.4429 9.9119 9.9119 10.3282 10.3282 10.7869 10.7869 k = 0.4448 0.3421 0.1413 ( 11210 PWs) bands (ev): -13.3553 -13.3553 -13.1552 -13.1552 -10.4325 -10.4325 -9.7041 -9.7041 -2.1831 -2.1831 -1.8700 -1.8700 -1.6213 -1.6213 -1.3427 -1.3427 -0.8905 -0.8905 -0.5669 -0.5669 -0.2816 -0.2816 -0.2518 -0.2518 0.0986 0.0986 0.5355 0.5355 0.5933 0.5933 2.1349 2.1349 4.3193 4.3193 5.1246 5.1246 5.2710 5.2710 5.7971 5.7971 5.9362 5.9362 9.4509 9.4509 9.9508 9.9508 10.2832 10.2832 10.8229 10.8229 k = 0.4379 0.3583 0.1590 ( 11214 PWs) bands (ev): -13.3509 -13.3509 -13.1539 -13.1539 -10.4352 -10.4352 -9.7081 -9.7081 -2.1851 -2.1851 -1.8745 -1.8745 -1.6154 -1.6154 -1.3421 -1.3421 -0.8879 -0.8879 -0.5657 -0.5657 -0.2812 -0.2812 -0.2529 -0.2529 0.1015 0.1015 0.5298 0.5298 0.5911 0.5911 2.1373 2.1373 4.3150 4.3150 5.1054 5.1054 5.2507 5.2507 5.7804 5.7804 5.9192 5.9192 9.4589 9.4589 9.9907 9.9907 10.2352 10.2352 10.8579 10.8579 k = 0.4311 0.3746 0.1766 ( 11210 PWs) bands (ev): -13.3461 -13.3461 -13.1525 -13.1525 -10.4382 -10.4382 -9.7124 -9.7124 -2.1872 -2.1872 -1.8796 -1.8796 -1.6090 -1.6090 -1.3414 -1.3414 -0.8851 -0.8851 -0.5644 -0.5644 -0.2832 -0.2832 -0.2516 -0.2516 0.1048 0.1048 0.5225 0.5225 0.5898 0.5898 2.1401 2.1401 4.3102 4.3102 5.0842 5.0842 5.2286 5.2286 5.7624 5.7624 5.9010 5.9010 9.4665 9.4665 10.0230 10.0230 10.1943 10.1943 10.8914 10.8914 k = 0.4242 0.3909 0.1943 ( 11206 PWs) bands (ev): -13.3409 -13.3409 -13.1511 -13.1511 -10.4414 -10.4414 -9.7171 -9.7171 -2.1894 -2.1894 -1.8851 -1.8851 -1.6020 -1.6020 -1.3405 -1.3405 -0.8820 -0.8820 -0.5630 -0.5630 -0.2877 -0.2877 -0.2480 -0.2480 0.1084 0.1084 0.5138 0.5138 0.5893 0.5893 2.1435 2.1435 4.3050 4.3050 5.0614 5.0614 5.2051 5.2051 5.7432 5.7432 5.8819 5.8819 9.4730 9.4730 10.0244 10.0244 10.1857 10.1857 10.9251 10.9251 k = 0.4173 0.4071 0.2120 ( 11210 PWs) bands (ev): -13.3353 -13.3353 -13.1496 -13.1496 -10.4447 -10.4447 -9.7221 -9.7221 -2.1917 -2.1917 -1.8911 -1.8911 -1.5947 -1.5947 -1.3395 -1.3395 -0.8787 -0.8787 -0.5615 -0.5615 -0.2939 -0.2939 -0.2428 -0.2428 0.1123 0.1123 0.5039 0.5039 0.5895 0.5895 2.1475 2.1475 4.2992 4.2992 5.0369 5.0369 5.1803 5.1803 5.7230 5.7230 5.8620 5.8620 9.4777 9.4777 9.9860 9.9860 10.2200 10.2200 10.9606 10.9606 k = 0.4104 0.4234 0.2296 ( 11220 PWs) bands (ev): -13.3293 -13.3293 -13.1481 -13.1481 -10.4482 -10.4482 -9.7274 -9.7274 -2.1940 -2.1940 -1.8975 -1.8975 -1.5870 -1.5870 -1.3383 -1.3383 -0.8752 -0.8752 -0.5599 -0.5599 -0.3011 -0.3011 -0.2366 -0.2366 0.1165 0.1165 0.4929 0.4929 0.5902 0.5902 2.1521 2.1521 4.2931 4.2931 5.0109 5.0109 5.1543 5.1543 5.7021 5.7021 5.8416 5.8416 9.4792 9.4792 9.9316 9.9316 10.2751 10.2751 10.9988 10.9988 k = 0.4035 0.4397 0.2473 ( 11224 PWs) bands (ev): -13.3229 -13.3229 -13.1466 -13.1466 -10.4518 -10.4518 -9.7330 -9.7330 -2.1964 -2.1964 -1.9043 -1.9043 -1.5789 -1.5789 -1.3370 -1.3370 -0.8715 -0.8715 -0.5585 -0.5585 -0.3090 -0.3090 -0.2299 -0.2299 0.1210 0.1210 0.4811 0.4811 0.5915 0.5915 2.1574 2.1574 4.2865 4.2865 4.9837 4.9837 5.1275 5.1275 5.6806 5.6806 5.8208 5.8208 9.4757 9.4757 9.8754 9.8754 10.3392 10.3392 11.0401 11.0401 k = 0.3966 0.4559 0.2650 ( 11228 PWs) bands (ev): -13.3162 -13.3162 -13.1451 -13.1451 -10.4555 -10.4555 -9.7389 -9.7389 -2.1987 -2.1987 -1.9114 -1.9114 -1.5707 -1.5707 -1.3354 -1.3354 -0.8677 -0.8677 -0.5572 -0.5572 -0.3173 -0.3173 -0.2227 -0.2227 0.1257 0.1257 0.4686 0.4686 0.5930 0.5930 2.1635 2.1635 4.2795 4.2795 4.9554 4.9554 5.0998 5.0998 5.6588 5.6588 5.7998 5.7998 9.4645 9.4645 9.8239 9.8239 10.4084 10.4084 11.0844 11.0844 k = 0.3897 0.4722 0.2826 ( 11212 PWs) bands (ev): -13.3092 -13.3092 -13.1438 -13.1438 -10.4593 -10.4593 -9.7450 -9.7450 -2.2009 -2.2009 -1.9187 -1.9187 -1.5622 -1.5622 -1.3338 -1.3338 -0.8636 -0.8636 -0.5562 -0.5562 -0.3257 -0.3257 -0.2154 -0.2154 0.1307 0.1307 0.4557 0.4557 0.5949 0.5949 2.1703 2.1703 4.2720 4.2720 4.9262 4.9262 5.0717 5.0717 5.6368 5.6368 5.7788 5.7788 9.4427 9.4427 9.7818 9.7818 10.4809 10.4809 11.1319 11.1319 k = 0.3828 0.4884 0.3003 ( 11216 PWs) bands (ev): -13.3020 -13.3020 -13.1425 -13.1425 -10.4630 -10.4630 -9.7513 -9.7513 -2.2031 -2.2031 -1.9263 -1.9263 -1.5536 -1.5536 -1.3319 -1.3319 -0.8595 -0.8595 -0.5557 -0.5557 -0.3340 -0.3340 -0.2080 -0.2080 0.1359 0.1359 0.4426 0.4426 0.5969 0.5969 2.1781 2.1781 4.2642 4.2642 4.8962 4.8962 5.0431 5.0431 5.6149 5.6149 5.7579 5.7579 9.4083 9.4083 9.7521 9.7521 10.5557 10.5557 11.1825 11.1825 k = 0.3759 0.5047 0.3179 ( 11216 PWs) bands (ev): -13.2945 -13.2945 -13.1414 -13.1414 -10.4668 -10.4668 -9.7577 -9.7577 -2.2052 -2.2052 -1.9341 -1.9341 -1.5449 -1.5449 -1.3298 -1.3298 -0.8552 -0.8552 -0.5560 -0.5560 -0.3420 -0.3420 -0.2007 -0.2007 0.1412 0.1412 0.4293 0.4293 0.5991 0.5991 2.1867 2.1867 4.2561 4.2561 4.8657 4.8657 5.0144 5.0144 5.5933 5.5933 5.7374 5.7374 9.3621 9.3621 9.7345 9.7345 10.6319 10.6319 11.2362 11.2362 k = 0.3690 0.5210 0.3356 ( 11218 PWs) bands (ev): -13.2868 -13.2868 -13.1404 -13.1404 -10.4704 -10.4704 -9.7643 -9.7643 -2.2072 -2.2072 -1.9420 -1.9420 -1.5362 -1.5362 -1.3276 -1.3276 -0.8508 -0.8508 -0.5572 -0.5572 -0.3493 -0.3493 -0.1936 -0.1936 0.1468 0.1468 0.4161 0.4161 0.6015 0.6015 2.1962 2.1962 4.2475 4.2475 4.8349 4.8349 4.9856 4.9856 5.5721 5.5721 5.7173 5.7173 9.3070 9.3070 9.7266 9.7266 10.7085 10.7085 11.2929 11.2929 k = 0.3621 0.5372 0.3533 ( 11222 PWs) bands (ev): -13.2790 -13.2790 -13.1397 -13.1397 -10.4740 -10.4740 -9.7709 -9.7709 -2.2091 -2.2091 -1.9500 -1.9500 -1.5275 -1.5275 -1.3252 -1.3252 -0.8463 -0.8463 -0.5596 -0.5596 -0.3556 -0.3556 -0.1869 -0.1869 0.1524 0.1524 0.4032 0.4032 0.6039 0.6039 2.2068 2.2068 4.2387 4.2387 4.8039 4.8039 4.9570 4.9570 5.5514 5.5514 5.6977 5.6977 9.2463 9.2463 9.7254 9.7254 10.7848 10.7848 11.3525 11.3525 k = 0.3552 0.5535 0.3709 ( 11214 PWs) bands (ev): -13.2710 -13.2710 -13.1391 -13.1391 -10.4774 -10.4774 -9.7776 -9.7776 -2.2108 -2.2108 -1.9580 -1.9580 -1.5190 -1.5190 -1.3226 -1.3226 -0.8417 -0.8417 -0.5635 -0.5635 -0.3608 -0.3608 -0.1807 -0.1807 0.1582 0.1582 0.3907 0.3907 0.6064 0.6064 2.2183 2.2183 4.2296 4.2296 4.7729 4.7729 4.9286 4.9286 5.5316 5.5316 5.6790 5.6790 9.1827 9.1827 9.7286 9.7286 10.8597 10.8597 11.4149 11.4149 k = 0.3483 0.5698 0.3886 ( 11222 PWs) bands (ev): -13.2630 -13.2630 -13.1389 -13.1389 -10.4806 -10.4806 -9.7842 -9.7842 -2.2123 -2.2123 -1.9659 -1.9659 -1.5106 -1.5106 -1.3198 -1.3198 -0.8369 -0.8369 -0.5690 -0.5690 -0.3645 -0.3645 -0.1752 -0.1752 0.1641 0.1641 0.3788 0.3788 0.6090 0.6090 2.2309 2.2309 4.2202 4.2202 4.7422 4.7422 4.9007 4.9007 5.5126 5.5126 5.6611 5.6611 9.1180 9.1180 9.7346 9.7346 10.9325 10.9325 11.4796 11.4796 k = 0.3414 0.5860 0.4063 ( 11212 PWs) bands (ev): -13.2549 -13.2549 -13.1389 -13.1389 -10.4836 -10.4836 -9.7908 -9.7908 -2.2137 -2.2137 -1.9737 -1.9737 -1.5024 -1.5024 -1.3169 -1.3169 -0.8321 -0.8321 -0.5764 -0.5764 -0.3666 -0.3666 -0.1706 -0.1706 0.1700 0.1700 0.3677 0.3677 0.6115 0.6115 2.2444 2.2444 4.2105 4.2105 4.7119 4.7119 4.8734 4.8734 5.4947 5.4947 5.6441 5.6441 9.0535 9.0535 9.7425 9.7425 11.0023 11.0023 11.5454 11.5454 k = 0.3345 0.6023 0.4239 ( 11216 PWs) bands (ev): -13.2467 -13.2467 -13.1392 -13.1392 -10.4863 -10.4863 -9.7974 -9.7974 -2.2149 -2.2149 -1.9813 -1.9813 -1.4944 -1.4944 -1.3138 -1.3138 -0.8272 -0.8272 -0.5855 -0.5855 -0.3671 -0.3671 -0.1671 -0.1671 0.1759 0.1759 0.3575 0.3575 0.6141 0.6141 2.2589 2.2589 4.2007 4.2007 4.6822 4.6822 4.8468 4.8468 5.4778 5.4778 5.6283 5.6283 8.9900 8.9900 9.7516 9.7516 11.0680 11.0680 11.5978 11.5978 k = 0.3276 0.6186 0.4416 ( 11216 PWs) bands (ev): -13.2386 -13.2386 -13.1399 -13.1399 -10.4887 -10.4887 -9.8038 -9.8038 -2.2160 -2.2160 -1.9887 -1.9887 -1.4868 -1.4868 -1.3106 -1.3106 -0.8222 -0.8222 -0.5964 -0.5964 -0.3661 -0.3661 -0.1648 -0.1648 0.1818 0.1818 0.3486 0.3486 0.6166 0.6166 2.2744 2.2744 4.1907 4.1907 4.6532 4.6532 4.8212 4.8212 5.4623 5.4623 5.6137 5.6137 8.9282 8.9282 9.7616 9.7616 11.1291 11.1291 11.6051 11.6051 k = 0.3207 0.6348 0.4593 ( 11216 PWs) bands (ev): -13.2306 -13.2306 -13.1409 -13.1409 -10.4909 -10.4909 -9.8100 -9.8100 -2.2170 -2.2170 -1.9957 -1.9957 -1.4795 -1.4795 -1.3073 -1.3073 -0.8171 -0.8171 -0.6088 -0.6088 -0.3636 -0.3636 -0.1638 -0.1638 0.1876 0.1876 0.3410 0.3410 0.6191 0.6191 2.2908 2.2908 4.1806 4.1806 4.6251 4.6251 4.7966 4.7966 5.4481 5.4481 5.6004 5.6004 8.8685 8.8685 9.7720 9.7720 11.1850 11.1850 11.5964 11.5964 k = 0.3138 0.6511 0.4769 ( 11212 PWs) bands (ev): -13.2226 -13.2226 -13.1424 -13.1424 -10.4926 -10.4926 -9.8161 -9.8161 -2.2178 -2.2178 -2.0023 -2.0023 -1.4726 -1.4726 -1.3039 -1.3039 -0.8119 -0.8119 -0.6227 -0.6227 -0.3598 -0.3598 -0.1643 -0.1643 0.1932 0.1932 0.3348 0.3348 0.6216 0.6216 2.3081 2.3081 4.1704 4.1704 4.5981 4.5981 4.7732 4.7732 5.4353 5.4353 5.5885 5.5885 8.8112 8.8112 9.7828 9.7828 11.2355 11.2355 11.5803 11.5803 k = 0.3069 0.6673 0.4946 ( 11208 PWs) bands (ev): -13.2148 -13.2148 -13.1442 -13.1442 -10.4940 -10.4940 -9.8219 -9.8219 -2.2185 -2.2185 -2.0084 -2.0084 -1.4660 -1.4660 -1.3004 -1.3004 -0.8067 -0.8067 -0.6376 -0.6376 -0.3549 -0.3549 -0.1665 -0.1665 0.1987 0.1987 0.3302 0.3302 0.6239 0.6239 2.3261 2.3261 4.1602 4.1602 4.5722 4.5722 4.7511 4.7511 5.4240 5.4240 5.5781 5.5781 8.7567 8.7567 9.7938 9.7938 11.2809 11.2809 11.5589 11.5589 k = 0.3000 0.6836 0.5123 ( 11198 PWs) bands (ev): -13.2071 -13.2071 -13.1465 -13.1465 -10.4950 -10.4950 -9.8275 -9.8275 -2.2193 -2.2193 -2.0140 -2.0140 -1.4598 -1.4598 -1.2970 -1.2970 -0.8013 -0.8013 -0.6535 -0.6535 -0.3492 -0.3492 -0.1702 -0.1702 0.2040 0.2040 0.3273 0.3273 0.6262 0.6262 2.3449 2.3449 4.1501 4.1501 4.5478 4.5478 4.7304 4.7304 5.4143 5.4143 5.5691 5.5691 8.7052 8.7052 9.8050 9.8050 11.3214 11.3214 11.5334 11.5334 k = 0.2932 0.6999 0.5299 ( 11198 PWs) bands (ev): -13.1996 -13.1996 -13.1492 -13.1492 -10.4955 -10.4955 -9.8328 -9.8328 -2.2201 -2.2201 -2.0188 -2.0188 -1.4540 -1.4540 -1.2935 -1.2935 -0.7960 -0.7960 -0.6701 -0.6701 -0.3427 -0.3427 -0.1756 -0.1756 0.2091 0.2091 0.3261 0.3261 0.6284 0.6284 2.3642 2.3642 4.1400 4.1400 4.5248 4.5248 4.7114 4.7114 5.4062 5.4062 5.5618 5.5618 8.6569 8.6569 9.8161 9.8161 11.3580 11.3580 11.5048 11.5048 k = 0.2863 0.7161 0.5476 ( 11202 PWs) bands (ev): -13.1923 -13.1923 -13.1523 -13.1523 -10.4956 -10.4956 -9.8377 -9.8377 -2.2209 -2.2209 -2.0230 -2.0230 -1.4486 -1.4486 -1.2901 -1.2901 -0.7908 -0.7908 -0.6870 -0.6870 -0.3357 -0.3357 -0.1826 -0.1826 0.2138 0.2138 0.3264 0.3264 0.6305 0.6305 2.3840 2.3840 4.1300 4.1300 4.5034 4.5034 4.6940 4.6940 5.3998 5.3998 5.5562 5.5562 8.6119 8.6119 9.8273 9.8273 11.3913 11.3913 11.4743 11.4743 k = 0.2794 0.7324 0.5652 ( 11202 PWs) bands (ev): -13.1853 -13.1853 -13.1559 -13.1559 -10.4953 -10.4953 -9.8423 -9.8423 -2.2220 -2.2220 -2.0262 -2.0262 -1.4436 -1.4436 -1.2868 -1.2868 -0.7859 -0.7859 -0.7039 -0.7039 -0.3281 -0.3281 -0.1911 -0.1911 0.2184 0.2184 0.3282 0.3282 0.6324 0.6324 2.4042 2.4042 4.1202 4.1202 4.4837 4.4837 4.6783 4.6783 5.3951 5.3951 5.5522 5.5522 8.5704 8.5704 9.8385 9.8385 11.4212 11.4212 11.4436 11.4436 k = 0.2725 0.7487 0.5829 ( 11194 PWs) bands (ev): -13.1785 -13.1785 -13.1599 -13.1599 -10.4944 -10.4944 -9.8464 -9.8464 -2.2233 -2.2233 -2.0285 -2.0285 -1.4389 -1.4389 -1.2837 -1.2837 -0.7821 -0.7821 -0.7198 -0.7198 -0.3203 -0.3203 -0.2009 -0.2009 0.2227 0.2227 0.3313 0.3313 0.6341 0.6341 2.4246 2.4246 4.1106 4.1106 4.4659 4.4659 4.6646 4.6646 5.3921 5.3921 5.5499 5.5499 8.5325 8.5325 9.8497 9.8497 11.4083 11.4083 11.4538 11.4538 k = 0.2725 0.7487 0.5829 ( 11194 PWs) bands (ev): -13.1785 -13.1785 -13.1599 -13.1599 -10.4944 -10.4944 -9.8464 -9.8464 -2.2233 -2.2233 -2.0285 -2.0285 -1.4389 -1.4389 -1.2837 -1.2837 -0.7821 -0.7821 -0.7198 -0.7198 -0.3203 -0.3203 -0.2009 -0.2009 0.2227 0.2227 0.3313 0.3313 0.6341 0.6341 2.4246 2.4246 4.1106 4.1106 4.4659 4.4659 4.6646 4.6646 5.3921 5.3921 5.5499 5.5499 8.5325 8.5325 9.8497 9.8497 11.4083 11.4083 11.4538 11.4538 k = 0.2498 0.7442 0.5877 ( 11189 PWs) bands (ev): -13.1769 -13.1769 -13.1609 -13.1609 -10.4941 -10.4941 -9.8476 -9.8476 -2.2233 -2.2233 -2.0294 -2.0294 -1.4377 -1.4377 -1.2829 -1.2829 -0.7817 -0.7817 -0.7239 -0.7239 -0.3180 -0.3180 -0.2040 -0.2040 0.2238 0.2238 0.3327 0.3327 0.6347 0.6347 2.4309 2.4309 4.1069 4.1069 4.4614 4.4614 4.6610 4.6610 5.3917 5.3917 5.5497 5.5497 8.5241 8.5241 9.8516 9.8516 11.3994 11.3994 11.4602 11.4602 k = 0.2271 0.7398 0.5925 ( 11190 PWs) bands (ev): -13.1756 -13.1756 -13.1616 -13.1616 -10.4935 -10.4935 -9.8488 -9.8488 -2.2226 -2.2226 -2.0310 -2.0310 -1.4366 -1.4366 -1.2820 -1.2820 -0.7819 -0.7819 -0.7280 -0.7280 -0.3155 -0.3155 -0.2077 -0.2077 0.2251 0.2251 0.3349 0.3349 0.6354 0.6354 2.4388 2.4388 4.1010 4.1010 4.4571 4.4571 4.6574 4.6574 5.3917 5.3917 5.5498 5.5498 8.5185 8.5185 9.8512 9.8512 11.3903 11.3903 11.4637 11.4637 k = 0.2044 0.7354 0.5973 ( 11187 PWs) bands (ev): -13.1748 -13.1748 -13.1620 -13.1620 -10.4929 -10.4929 -9.8501 -9.8501 -2.2212 -2.2212 -2.0332 -2.0332 -1.4356 -1.4356 -1.2810 -1.2810 -0.7828 -0.7828 -0.7320 -0.7320 -0.3127 -0.3127 -0.2118 -0.2118 0.2264 0.2264 0.3377 0.3377 0.6362 0.6362 2.4479 2.4479 4.0930 4.0930 4.4531 4.4531 4.6538 4.6538 5.3918 5.3918 5.5501 5.5501 8.5156 8.5156 9.8487 9.8487 11.3813 11.3813 11.4647 11.4647 k = 0.1816 0.7310 0.6021 ( 11189 PWs) bands (ev): -13.1743 -13.1743 -13.1620 -13.1620 -10.4922 -10.4922 -9.8513 -9.8513 -2.2192 -2.2192 -2.0360 -2.0360 -1.4347 -1.4347 -1.2800 -1.2800 -0.7840 -0.7840 -0.7359 -0.7359 -0.3097 -0.3097 -0.2162 -0.2162 0.2276 0.2276 0.3408 0.3408 0.6371 0.6371 2.4578 2.4578 4.0834 4.0834 4.4494 4.4494 4.6502 4.6502 5.3922 5.3922 5.5507 5.5507 8.5154 8.5154 9.8443 9.8443 11.3724 11.3724 11.4635 11.4635 k = 0.1589 0.7266 0.6069 ( 11185 PWs) bands (ev): -13.1742 -13.1742 -13.1618 -13.1618 -10.4915 -10.4915 -9.8525 -9.8525 -2.2166 -2.2166 -2.0393 -2.0393 -1.4340 -1.4340 -1.2790 -1.2790 -0.7856 -0.7856 -0.7395 -0.7395 -0.3064 -0.3064 -0.2210 -0.2210 0.2287 0.2287 0.3442 0.3442 0.6381 0.6381 2.4681 2.4681 4.0727 4.0727 4.4462 4.4462 4.6469 4.6469 5.3927 5.3927 5.5513 5.5513 8.5173 8.5173 9.8384 9.8384 11.3637 11.3637 11.4609 11.4609 k = 0.1362 0.7222 0.6117 ( 11189 PWs) bands (ev): -13.1744 -13.1744 -13.1613 -13.1613 -10.4908 -10.4908 -9.8537 -9.8537 -2.2136 -2.2136 -2.0428 -2.0428 -1.4334 -1.4334 -1.2780 -1.2780 -0.7872 -0.7872 -0.7428 -0.7428 -0.3031 -0.3031 -0.2258 -0.2258 0.2298 0.2298 0.3476 0.3476 0.6391 0.6391 2.4784 2.4784 4.0614 4.0614 4.4435 4.4435 4.6438 4.6438 5.3933 5.3933 5.5520 5.5520 8.5210 8.5210 9.8316 9.8316 11.3553 11.3553 11.4574 11.4574 k = 0.1135 0.7177 0.6165 ( 11197 PWs) bands (ev): -13.1746 -13.1746 -13.1608 -13.1608 -10.4901 -10.4901 -9.8547 -9.8547 -2.2105 -2.2105 -2.0465 -2.0465 -1.4329 -1.4329 -1.2772 -1.2772 -0.7889 -0.7889 -0.7457 -0.7457 -0.2996 -0.2996 -0.2306 -0.2306 0.2308 0.2308 0.3507 0.3507 0.6401 0.6401 2.4883 2.4883 4.0504 4.0504 4.4412 4.4412 4.6410 4.6410 5.3939 5.3939 5.5527 5.5527 8.5256 8.5256 9.8245 9.8245 11.3475 11.3475 11.4536 11.4536 k = 0.0908 0.7133 0.6213 ( 11192 PWs) bands (ev): -13.1749 -13.1749 -13.1603 -13.1603 -10.4895 -10.4895 -9.8557 -9.8557 -2.2074 -2.2074 -2.0500 -2.0500 -1.4326 -1.4326 -1.2764 -1.2764 -0.7905 -0.7905 -0.7481 -0.7481 -0.2961 -0.2961 -0.2353 -0.2353 0.2316 0.2316 0.3536 0.3536 0.6410 0.6410 2.4971 2.4971 4.0401 4.0401 4.4394 4.4394 4.6387 4.6387 5.3945 5.3945 5.5534 5.5534 8.5307 8.5307 9.8175 9.8175 11.3405 11.3405 11.4500 11.4500 k = 0.0681 0.7089 0.6261 ( 11188 PWs) bands (ev): -13.1752 -13.1752 -13.1598 -13.1598 -10.4890 -10.4890 -9.8564 -9.8564 -2.2046 -2.2046 -2.0532 -2.0532 -1.4324 -1.4324 -1.2758 -1.2758 -0.7918 -0.7918 -0.7500 -0.7500 -0.2929 -0.2929 -0.2395 -0.2395 0.2322 0.2322 0.3559 0.3559 0.6417 0.6417 2.5046 2.5046 4.0314 4.0314 4.4380 4.4380 4.6368 4.6368 5.3950 5.3950 5.5539 5.5539 8.5356 8.5356 9.8113 9.8113 11.3346 11.3346 11.4470 11.4470 k = 0.0454 0.7045 0.6309 ( 11188 PWs) bands (ev): -13.1754 -13.1754 -13.1595 -13.1595 -10.4886 -10.4886 -9.8569 -9.8569 -2.2023 -2.2023 -2.0557 -2.0557 -1.4322 -1.4322 -1.2753 -1.2753 -0.7928 -0.7928 -0.7514 -0.7514 -0.2901 -0.2901 -0.2430 -0.2430 0.2327 0.2327 0.3577 0.3577 0.6423 0.6423 2.5102 2.5102 4.0247 4.0247 4.4370 4.4370 4.6354 4.6354 5.3954 5.3954 5.5543 5.5543 8.5395 8.5395 9.8064 9.8064 11.3302 11.3302 11.4446 11.4446 k = 0.0227 0.7001 0.6357 ( 11185 PWs) bands (ev): -13.1756 -13.1756 -13.1593 -13.1593 -10.4884 -10.4884 -9.8573 -9.8573 -2.2009 -2.2009 -2.0573 -2.0573 -1.4321 -1.4321 -1.2751 -1.2751 -0.7935 -0.7935 -0.7522 -0.7522 -0.2882 -0.2882 -0.2454 -0.2454 0.2330 0.2330 0.3588 0.3588 0.6427 0.6427 2.5138 2.5138 4.0205 4.0205 4.4365 4.4365 4.6345 4.6345 5.3956 5.3956 5.5546 5.5546 8.5421 8.5421 9.8033 9.8033 11.3275 11.3275 11.4432 11.4432 k = 0.0000 0.6957 0.6405 ( 11182 PWs) bands (ev): -13.1756 -13.1756 -13.1592 -13.1592 -10.4883 -10.4883 -9.8574 -9.8574 -2.2004 -2.2004 -2.0578 -2.0578 -1.4321 -1.4321 -1.2750 -1.2750 -0.7937 -0.7937 -0.7525 -0.7525 -0.2875 -0.2875 -0.2462 -0.2462 0.2331 0.2331 0.3591 0.3591 0.6428 0.6428 2.5150 2.5150 4.0191 4.0191 4.4363 4.4363 4.6343 4.6343 5.3957 5.3957 5.5547 5.5547 8.5430 8.5430 9.8022 9.8022 11.3265 11.3265 11.4427 11.4427 k = 0.0000 0.6957 0.6405 ( 11182 PWs) bands (ev): -13.1756 -13.1756 -13.1592 -13.1592 -10.4883 -10.4883 -9.8574 -9.8574 -2.2004 -2.2004 -2.0578 -2.0578 -1.4321 -1.4321 -1.2750 -1.2750 -0.7937 -0.7937 -0.7525 -0.7525 -0.2875 -0.2875 -0.2462 -0.2462 0.2331 0.2331 0.3591 0.3591 0.6428 0.6428 2.5150 2.5150 4.0191 4.0191 4.4363 4.4363 4.6343 4.6343 5.3957 5.3957 5.5547 5.5547 8.5430 8.5430 9.8022 9.8022 11.3265 11.3265 11.4427 11.4427 k = 0.0068 0.6797 0.6578 ( 11180 PWs) bands (ev): -13.1755 -13.1755 -13.1591 -13.1591 -10.4883 -10.4883 -9.8573 -9.8573 -2.2004 -2.2004 -2.0582 -2.0582 -1.4324 -1.4324 -1.2755 -1.2755 -0.7976 -0.7976 -0.7497 -0.7497 -0.2891 -0.2891 -0.2464 -0.2464 0.2331 0.2331 0.3594 0.3594 0.6428 0.6428 2.5156 2.5156 4.0194 4.0194 4.4379 4.4379 4.6353 4.6353 5.3973 5.3973 5.5557 5.5557 8.5432 8.5432 9.8008 9.8008 11.3243 11.3243 11.4405 11.4405 k = 0.0135 0.6638 0.6751 ( 11196 PWs) bands (ev): -13.1752 -13.1752 -13.1588 -13.1588 -10.4881 -10.4881 -9.8571 -9.8571 -2.2005 -2.2005 -2.0594 -2.0594 -1.4332 -1.4332 -1.2772 -1.2772 -0.8073 -0.8073 -0.7432 -0.7432 -0.2935 -0.2935 -0.2472 -0.2472 0.2333 0.2333 0.3603 0.3603 0.6429 0.6429 2.5176 2.5176 4.0205 4.0205 4.4427 4.4427 4.6386 4.6386 5.4020 5.4020 5.5589 5.5589 8.5437 8.5437 9.7966 9.7966 11.3176 11.3176 11.4337 11.4337 k = 0.0203 0.6478 0.6924 ( 11196 PWs) bands (ev): -13.1748 -13.1748 -13.1583 -13.1583 -10.4877 -10.4877 -9.8567 -9.8567 -2.2008 -2.2008 -2.0615 -2.0615 -1.4346 -1.4346 -1.2800 -1.2800 -0.8199 -0.8199 -0.7358 -0.7358 -0.3007 -0.3007 -0.2487 -0.2487 0.2336 0.2336 0.3617 0.3617 0.6431 0.6431 2.5208 2.5208 4.0223 4.0223 4.4508 4.4508 4.6440 4.6440 5.4098 5.4098 5.5641 5.5641 8.5446 8.5446 9.7895 9.7895 11.3066 11.3066 11.4217 11.4217 k = 0.0270 0.6319 0.7097 ( 11198 PWs) bands (ev): -13.1741 -13.1741 -13.1577 -13.1577 -10.4873 -10.4873 -9.8562 -9.8562 -2.2011 -2.2011 -2.0643 -2.0643 -1.4366 -1.4366 -1.2839 -1.2839 -0.8342 -0.8342 -0.7287 -0.7287 -0.3101 -0.3101 -0.2512 -0.2512 0.2341 0.2341 0.3636 0.3636 0.6434 0.6434 2.5254 2.5254 4.0247 4.0247 4.4620 4.4620 4.6515 4.6515 5.4206 5.4206 5.5714 5.5714 8.5458 8.5458 9.7794 9.7794 11.2914 11.2914 11.4039 11.4039 k = 0.0338 0.6160 0.7270 ( 11196 PWs) bands (ev): -13.1732 -13.1732 -13.1568 -13.1568 -10.4867 -10.4867 -9.8555 -9.8555 -2.2016 -2.2016 -2.0679 -2.0679 -1.4392 -1.4392 -1.2888 -1.2888 -0.8496 -0.8496 -0.7223 -0.7223 -0.3216 -0.3216 -0.2547 -0.2547 0.2346 0.2346 0.3660 0.3660 0.6438 0.6438 2.5312 2.5312 4.0276 4.0276 4.4762 4.4762 4.6610 4.6610 5.4343 5.4343 5.5806 5.5806 8.5472 8.5472 9.7664 9.7664 11.2721 11.2721 11.3794 11.3794 k = 0.0405 0.6000 0.7443 ( 11198 PWs) bands (ev): -13.1722 -13.1722 -13.1558 -13.1558 -10.4860 -10.4860 -9.8547 -9.8547 -2.2022 -2.2022 -2.0724 -2.0724 -1.4424 -1.4424 -1.2948 -1.2948 -0.8659 -0.8659 -0.7168 -0.7168 -0.3348 -0.3348 -0.2594 -0.2594 0.2353 0.2353 0.3689 0.3689 0.6445 0.6445 2.5383 2.5383 4.0310 4.0310 4.4935 4.4935 4.6725 4.6725 5.4507 5.4507 5.5918 5.5918 8.5488 8.5488 9.7503 9.7503 11.2491 11.2491 11.3475 11.3475 k = 0.0473 0.5841 0.7616 ( 11190 PWs) bands (ev): -13.1710 -13.1710 -13.1546 -13.1546 -10.4852 -10.4852 -9.8538 -9.8538 -2.2029 -2.2029 -2.0776 -2.0776 -1.4462 -1.4462 -1.3016 -1.3016 -0.8828 -0.8828 -0.7123 -0.7123 -0.3496 -0.3496 -0.2652 -0.2652 0.2361 0.2361 0.3720 0.3720 0.6453 0.6453 2.5466 2.5466 4.0346 4.0346 4.5135 4.5135 4.6860 4.6860 5.4696 5.4696 5.6049 5.6049 8.5505 8.5505 9.7309 9.7309 11.2229 11.2229 11.3080 11.3080 k = 0.0541 0.5682 0.7789 ( 11196 PWs) bands (ev): -13.1697 -13.1697 -13.1532 -13.1532 -10.4843 -10.4843 -9.8527 -9.8527 -2.2039 -2.2039 -2.0836 -2.0836 -1.4506 -1.4506 -1.3094 -1.3094 -0.9001 -0.9001 -0.7088 -0.7088 -0.3657 -0.3657 -0.2720 -0.2720 0.2370 0.2370 0.3754 0.3754 0.6463 0.6463 2.5562 2.5562 4.0384 4.0384 4.5362 4.5362 4.7012 4.7012 5.4908 5.4908 5.6197 5.6197 8.5521 8.5521 9.7082 9.7082 11.1937 11.1937 11.2613 11.2613 k = 0.0608 0.5522 0.7963 ( 11194 PWs) bands (ev): -13.1681 -13.1681 -13.1517 -13.1517 -10.4833 -10.4833 -9.8515 -9.8515 -2.2050 -2.2050 -2.0904 -2.0904 -1.4557 -1.4557 -1.3180 -1.3180 -0.9176 -0.9176 -0.7063 -0.7063 -0.3829 -0.3829 -0.2796 -0.2796 0.2382 0.2382 0.3789 0.3789 0.6476 0.6476 2.5670 2.5670 4.0424 4.0424 4.5613 4.5613 4.7182 4.7182 5.5141 5.5141 5.6362 5.6362 8.5535 8.5535 9.6820 9.6820 11.1613 11.1613 11.2094 11.2094 k = 0.0676 0.5363 0.8136 ( 11200 PWs) bands (ev): -13.1665 -13.1665 -13.1500 -13.1500 -10.4822 -10.4822 -9.8502 -9.8502 -2.2064 -2.2064 -2.0979 -2.0979 -1.4615 -1.4615 -1.3272 -1.3272 -0.9352 -0.9352 -0.7048 -0.7048 -0.4010 -0.4010 -0.2881 -0.2881 0.2394 0.2394 0.3825 0.3825 0.6492 0.6492 2.5789 2.5789 4.0465 4.0465 4.5885 4.5885 4.7367 4.7367 5.5393 5.5393 5.6542 5.6542 8.5547 8.5547 9.6523 9.6523 11.1222 11.1222 11.1576 11.1576 k = 0.0743 0.5204 0.8309 ( 11200 PWs) bands (ev): -13.1647 -13.1647 -13.1482 -13.1482 -10.4810 -10.4810 -9.8488 -9.8488 -2.2080 -2.2080 -2.1062 -2.1062 -1.4680 -1.4680 -1.3370 -1.3370 -0.9528 -0.9528 -0.7043 -0.7043 -0.4197 -0.4197 -0.2970 -0.2970 0.2409 0.2409 0.3861 0.3861 0.6510 0.6510 2.5919 2.5919 4.0505 4.0505 4.6177 4.6177 4.7567 4.7567 5.5660 5.5660 5.6737 5.6737 8.5555 8.5555 9.6189 9.6189 11.0688 11.0688 11.1161 11.1161 k = 0.0811 0.5044 0.8482 ( 11206 PWs) bands (ev): -13.1628 -13.1628 -13.1463 -13.1463 -10.4797 -10.4797 -9.8473 -9.8473 -2.2099 -2.2099 -2.1151 -2.1151 -1.4752 -1.4752 -1.3472 -1.3472 -0.9702 -0.9702 -0.7049 -0.7049 -0.4390 -0.4390 -0.3064 -0.3064 0.2425 0.2425 0.3896 0.3896 0.6532 0.6532 2.6060 2.6060 4.0546 4.0546 4.6485 4.6485 4.7780 4.7780 5.5941 5.5941 5.6944 5.6944 8.5556 8.5556 9.5819 9.5819 11.0055 11.0055 11.0828 11.0828 k = 0.0878 0.4885 0.8655 ( 11194 PWs) bands (ev): -13.1608 -13.1608 -13.1443 -13.1443 -10.4783 -10.4783 -9.8457 -9.8457 -2.2122 -2.2122 -2.1248 -2.1248 -1.4831 -1.4831 -1.3576 -1.3576 -0.9874 -0.9874 -0.7065 -0.7065 -0.4584 -0.4584 -0.3160 -0.3160 0.2442 0.2442 0.3929 0.3929 0.6556 0.6556 2.6212 2.6212 4.0586 4.0586 4.6805 4.6805 4.8003 4.8003 5.6233 5.6233 5.7163 5.7163 8.5551 8.5551 9.5412 9.5412 10.9392 10.9392 11.0532 11.0532 k = 0.0946 0.4725 0.8828 ( 11200 PWs) bands (ev): -13.1587 -13.1587 -13.1422 -13.1422 -10.4769 -10.4769 -9.8441 -9.8441 -2.2147 -2.2147 -2.1350 -2.1350 -1.4917 -1.4917 -1.3681 -1.3681 -1.0041 -1.0041 -0.7094 -0.7094 -0.4777 -0.4777 -0.3256 -0.3256 0.2461 0.2461 0.3961 0.3961 0.6584 0.6584 2.6373 2.6373 4.0625 4.0625 4.7135 4.7135 4.8237 4.8237 5.6533 5.6533 5.7392 5.7392 8.5538 8.5538 9.4970 9.4970 10.8724 10.8724 11.0265 11.0265 k = 0.1014 0.4566 0.9001 ( 11202 PWs) bands (ev): -13.1565 -13.1565 -13.1400 -13.1400 -10.4755 -10.4755 -9.8424 -9.8424 -2.2177 -2.2177 -2.1458 -2.1458 -1.5009 -1.5009 -1.3787 -1.3787 -1.0203 -1.0203 -0.7136 -0.7136 -0.4966 -0.4966 -0.3351 -0.3351 0.2481 0.2481 0.3990 0.3990 0.6613 0.6613 2.6543 2.6543 4.0663 4.0663 4.7472 4.7472 4.8478 4.8478 5.6838 5.6838 5.7629 5.7629 8.5516 8.5516 9.4496 9.4496 10.8068 10.8068 11.0029 11.0029 k = 0.1081 0.4407 0.9174 ( 11198 PWs) bands (ev): -13.1543 -13.1543 -13.1378 -13.1378 -10.4740 -10.4740 -9.8406 -9.8406 -2.2210 -2.2210 -2.1571 -2.1571 -1.5107 -1.5107 -1.3890 -1.3890 -1.0358 -1.0358 -0.7195 -0.7195 -0.5146 -0.5146 -0.3443 -0.3443 0.2501 0.2501 0.4017 0.4017 0.6646 0.6646 2.6720 2.6720 4.0701 4.0701 4.7812 4.7812 4.8725 4.8725 5.7147 5.7147 5.7873 5.7873 8.5483 8.5483 9.3992 9.3992 10.7433 10.7433 10.9827 10.9827 k = 0.1149 0.4247 0.9347 ( 11192 PWs) bands (ev): -13.1520 -13.1520 -13.1355 -13.1355 -10.4724 -10.4724 -9.8388 -9.8388 -2.2248 -2.2248 -2.1688 -2.1688 -1.5211 -1.5211 -1.3990 -1.3990 -1.0507 -1.0507 -0.7271 -0.7271 -0.5313 -0.5313 -0.3531 -0.3531 0.2521 0.2521 0.4041 0.4041 0.6680 0.6680 2.6905 2.6905 4.0737 4.0737 4.8152 4.8152 4.8976 4.8976 5.7457 5.7457 5.8121 5.8121 8.5438 8.5438 9.3462 9.3462 10.6826 10.6826 10.9662 10.9662 k = 0.1216 0.4088 0.9520 ( 11196 PWs) bands (ev): -13.1497 -13.1497 -13.1331 -13.1331 -10.4709 -10.4709 -9.8370 -9.8370 -2.2289 -2.2289 -2.1809 -2.1809 -1.5318 -1.5318 -1.4086 -1.4086 -1.0646 -1.0646 -0.7369 -0.7369 -0.5464 -0.5464 -0.3615 -0.3615 0.2541 0.2541 0.4063 0.4063 0.6716 0.6716 2.7097 2.7097 4.0772 4.0772 4.8490 4.8490 4.9229 4.9229 5.7765 5.7765 5.8372 5.8372 8.5382 8.5382 9.2913 9.2913 10.6249 10.6249 10.9536 10.9536 k = 0.1284 0.3929 0.9694 ( 11196 PWs) bands (ev): -13.1474 -13.1474 -13.1308 -13.1308 -10.4694 -10.4694 -9.8352 -9.8352 -2.2336 -2.2336 -2.1931 -2.1931 -1.5429 -1.5429 -1.4178 -1.4178 -1.0777 -1.0777 -0.7488 -0.7488 -0.5595 -0.5595 -0.3692 -0.3692 0.2560 0.2560 0.4083 0.4083 0.6753 0.6753 2.7293 2.7293 4.0806 4.0806 4.8823 4.8823 4.9482 4.9482 5.8071 5.8071 5.8623 5.8623 8.5312 8.5312 9.2351 9.2351 10.5705 10.5705 10.9451 10.9451 k = 0.1351 0.3769 0.9867 ( 11186 PWs) bands (ev): -13.1451 -13.1451 -13.1285 -13.1285 -10.4678 -10.4678 -9.8334 -9.8334 -2.2386 -2.2386 -2.2054 -2.2054 -1.5541 -1.5541 -1.4265 -1.4265 -1.0898 -1.0898 -0.7630 -0.7630 -0.5705 -0.5705 -0.3764 -0.3764 0.2578 0.2578 0.4101 0.4101 0.6791 0.6791 2.7493 2.7493 4.0839 4.0839 4.9147 4.9147 4.9734 4.9734 5.8371 5.8371 5.8873 5.8873 8.5230 8.5230 9.1782 9.1782 10.5196 10.5196 10.9409 10.9409 k = 0.1419 0.3610 1.0040 ( 11190 PWs) bands (ev): -13.1428 -13.1428 -13.1262 -13.1262 -10.4663 -10.4663 -9.8316 -9.8316 -2.2443 -2.2443 -2.2176 -2.2176 -1.5654 -1.5654 -1.4346 -1.4346 -1.1008 -1.1008 -0.7792 -0.7792 -0.5794 -0.5794 -0.3830 -0.3830 0.2596 0.2596 0.4116 0.4116 0.6829 0.6829 2.7695 2.7695 4.0871 4.0871 4.9462 4.9462 4.9982 4.9982 5.8664 5.8664 5.9120 5.9120 8.5135 8.5135 9.1214 9.1214 10.4720 10.4720 10.9409 10.9409 k = 0.1486 0.3450 1.0213 ( 11190 PWs) bands (ev): -13.1405 -13.1405 -13.1239 -13.1239 -10.4648 -10.4648 -9.8298 -9.8298 -2.2505 -2.2505 -2.2294 -2.2294 -1.5765 -1.5765 -1.4421 -1.4421 -1.1106 -1.1106 -0.7971 -0.7971 -0.5865 -0.5865 -0.3888 -0.3888 0.2611 0.2611 0.4130 0.4130 0.6867 0.6867 2.7898 2.7898 4.0901 4.0901 4.9764 4.9764 5.0225 5.0225 5.8949 5.8949 5.9362 5.9362 8.5026 8.5026 9.0655 9.0655 10.4277 10.4277 10.9452 10.9452 k = 0.1554 0.3291 1.0386 ( 11190 PWs) bands (ev): -13.1383 -13.1383 -13.1217 -13.1217 -10.4633 -10.4633 -9.8281 -9.8281 -2.2576 -2.2576 -2.2404 -2.2404 -1.5874 -1.5874 -1.4491 -1.4491 -1.1192 -1.1192 -0.8164 -0.8164 -0.5919 -0.5919 -0.3941 -0.3941 0.2626 0.2626 0.4141 0.4141 0.6905 0.6905 2.8101 2.8101 4.0930 4.0930 5.0051 5.0051 5.0462 5.0462 5.9224 5.9224 5.9597 5.9597 8.4905 8.4905 9.0111 9.0111 10.3866 10.3866 10.9535 10.9535 k = 0.1622 0.3132 1.0559 ( 11184 PWs) bands (ev): -13.1362 -13.1362 -13.1196 -13.1196 -10.4619 -10.4619 -9.8265 -9.8265 -2.2659 -2.2659 -2.2502 -2.2502 -1.5979 -1.5979 -1.4555 -1.4555 -1.1266 -1.1266 -0.8367 -0.8367 -0.5959 -0.5959 -0.3988 -0.3988 0.2639 0.2639 0.4152 0.4152 0.6942 0.6942 2.8301 2.8301 4.0957 4.0957 5.0322 5.0322 5.0690 5.0690 5.9487 5.9487 5.9823 5.9823 8.4770 8.4770 8.9592 8.9592 10.3485 10.3485 10.9657 10.9657 k = 0.1689 0.2972 1.0732 ( 11186 PWs) bands (ev): -13.1342 -13.1342 -13.1175 -13.1175 -10.4605 -10.4605 -9.8249 -9.8249 -2.2754 -2.2754 -2.2586 -2.2586 -1.6079 -1.6079 -1.4614 -1.4614 -1.1325 -1.1325 -0.8576 -0.8576 -0.5988 -0.5988 -0.4028 -0.4028 0.2650 0.2650 0.4161 0.4161 0.6977 0.6977 2.8498 2.8498 4.0982 4.0982 5.0574 5.0574 5.0909 5.0909 5.9737 5.9737 6.0038 6.0038 8.4625 8.4625 8.9102 8.9102 10.3134 10.3134 10.9815 10.9815 k = 0.1757 0.2813 1.0905 ( 11184 PWs) bands (ev): -13.1322 -13.1322 -13.1156 -13.1156 -10.4592 -10.4592 -9.8233 -9.8233 -2.2854 -2.2854 -2.2659 -2.2659 -1.6174 -1.6174 -1.4667 -1.4667 -1.1371 -1.1371 -0.8788 -0.8788 -0.6009 -0.6009 -0.4063 -0.4063 0.2659 0.2659 0.4169 0.4169 0.7011 0.7011 2.8688 2.8688 4.1006 4.1006 5.0807 5.0807 5.1116 5.1116 5.9974 5.9974 6.0241 6.0241 8.4468 8.4468 8.8648 8.8648 10.2811 10.2811 11.0007 11.0007 k = 0.1824 0.2654 1.1078 ( 11188 PWs) bands (ev): -13.1304 -13.1304 -13.1138 -13.1138 -10.4580 -10.4580 -9.8219 -9.8219 -2.2955 -2.2955 -2.2725 -2.2725 -1.6262 -1.6262 -1.4715 -1.4715 -1.1403 -1.1403 -0.8999 -0.8999 -0.6024 -0.6024 -0.4094 -0.4094 0.2668 0.2668 0.4175 0.4175 0.7044 0.7044 2.8871 2.8871 4.1028 4.1028 5.1020 5.1020 5.1312 5.1312 6.0195 6.0195 6.0431 6.0431 8.4303 8.4303 8.8235 8.8235 10.2517 10.2517 11.0230 11.0230 k = 0.1892 0.2494 1.1251 ( 11198 PWs) bands (ev): -13.1287 -13.1287 -13.1121 -13.1121 -10.4569 -10.4569 -9.8206 -9.8206 -2.3052 -2.3052 -2.2785 -2.2785 -1.6343 -1.6343 -1.4758 -1.4758 -1.1420 -1.1420 -0.9209 -0.9209 -0.6034 -0.6034 -0.4119 -0.4119 0.2674 0.2674 0.4181 0.4181 0.7073 0.7073 2.9043 2.9043 4.1048 4.1048 5.1211 5.1211 5.1494 5.1494 6.0399 6.0399 6.0606 6.0606 8.4132 8.4132 8.7865 8.7865 10.2250 10.2250 11.0478 11.0478 k = 0.1959 0.2335 1.1425 ( 11194 PWs) bands (ev): -13.1272 -13.1272 -13.1105 -13.1105 -10.4558 -10.4558 -9.8194 -9.8194 -2.3143 -2.3143 -2.2842 -2.2842 -1.6416 -1.6416 -1.4796 -1.4796 -1.1422 -1.1422 -0.9414 -0.9414 -0.6039 -0.6039 -0.4141 -0.4141 0.2680 0.2680 0.4186 0.4186 0.7101 0.7101 2.9204 2.9204 4.1066 4.1066 5.1382 5.1382 5.1660 5.1660 6.0585 6.0585 6.0765 6.0765 8.3959 8.3959 8.7541 8.7541 10.2010 10.2010 11.0747 11.0747 k = 0.2027 0.2176 1.1598 ( 11200 PWs) bands (ev): -13.1258 -13.1258 -13.1091 -13.1091 -10.4549 -10.4549 -9.8183 -9.8183 -2.3227 -2.3227 -2.2893 -2.2893 -1.6482 -1.6482 -1.4829 -1.4829 -1.1410 -1.1410 -0.9612 -0.9612 -0.6043 -0.6043 -0.4158 -0.4158 0.2684 0.2684 0.4191 0.4191 0.7126 0.7126 2.9352 2.9352 4.1083 4.1083 5.1532 5.1532 5.1810 5.1810 6.0752 6.0752 6.0907 6.0907 8.3789 8.3789 8.7262 8.7262 10.1797 10.1797 11.1033 11.1033 k = 0.2095 0.2016 1.1771 ( 11190 PWs) bands (ev): -13.1246 -13.1246 -13.1079 -13.1079 -10.4541 -10.4541 -9.8173 -9.8173 -2.3301 -2.3301 -2.2939 -2.2939 -1.6539 -1.6539 -1.4858 -1.4858 -1.1384 -1.1384 -0.9802 -0.9802 -0.6044 -0.6044 -0.4172 -0.4172 0.2688 0.2688 0.4194 0.4194 0.7147 0.7147 2.9484 2.9484 4.1097 4.1097 5.1661 5.1661 5.1942 5.1942 6.0899 6.0899 6.1032 6.1032 8.3626 8.3626 8.7027 8.7027 10.1612 10.1612 11.1328 11.1328 k = 0.2162 0.1857 1.1944 ( 11194 PWs) bands (ev): -13.1235 -13.1235 -13.1068 -13.1068 -10.4534 -10.4534 -9.8165 -9.8165 -2.3366 -2.3366 -2.2980 -2.2980 -1.6588 -1.6588 -1.4882 -1.4882 -1.1345 -1.1345 -0.9981 -0.9981 -0.6044 -0.6044 -0.4184 -0.4184 0.2690 0.2690 0.4197 0.4197 0.7166 0.7166 2.9599 2.9599 4.1109 4.1109 5.1770 5.1770 5.2055 5.2055 6.1026 6.1026 6.1139 6.1139 8.3477 8.3477 8.6835 8.6835 10.1454 10.1454 11.1624 11.1624 k = 0.2230 0.1697 1.2117 ( 11190 PWs) bands (ev): -13.1226 -13.1226 -13.1059 -13.1059 -10.4528 -10.4528 -9.8158 -9.8158 -2.3420 -2.3420 -2.3014 -2.3014 -1.6629 -1.6629 -1.4901 -1.4901 -1.1295 -1.1295 -1.0148 -1.0148 -0.6044 -0.6044 -0.4193 -0.4193 0.2692 0.2692 0.4200 0.4200 0.7182 0.7182 2.9695 2.9695 4.1119 4.1119 5.1858 5.1858 5.2149 5.2149 6.1130 6.1130 6.1227 6.1227 8.3347 8.3347 8.6681 8.6681 10.1325 10.1325 11.1912 11.1912 k = 0.2297 0.1538 1.2290 ( 11194 PWs) bands (ev): -13.1219 -13.1219 -13.1052 -13.1052 -10.4523 -10.4523 -9.8153 -9.8153 -2.3462 -2.3462 -2.3041 -2.3041 -1.6660 -1.6660 -1.4916 -1.4916 -1.1236 -1.1236 -1.0298 -1.0298 -0.6043 -0.6043 -0.4199 -0.4199 0.2694 0.2694 0.4201 0.4201 0.7194 0.7194 2.9772 2.9772 4.1126 4.1126 5.1927 5.1927 5.2222 5.2222 6.1212 6.1212 6.1296 6.1296 8.3241 8.3241 8.6565 8.6565 10.1224 10.1224 11.2177 11.2177 k = 0.2365 0.1379 1.2463 ( 11192 PWs) bands (ev): -13.1214 -13.1214 -13.1047 -13.1047 -10.4520 -10.4520 -9.8149 -9.8149 -2.3493 -2.3493 -2.3061 -2.3061 -1.6683 -1.6683 -1.4927 -1.4927 -1.1175 -1.1175 -1.0424 -1.0424 -0.6042 -0.6042 -0.4204 -0.4204 0.2695 0.2695 0.4203 0.4203 0.7203 0.7203 2.9827 2.9827 4.1132 4.1132 5.1975 5.1975 5.2274 5.2274 6.1271 6.1271 6.1345 6.1345 8.3162 8.3162 8.6484 8.6484 10.1151 10.1151 11.2399 11.2399 k = 0.2432 0.1219 1.2636 ( 11208 PWs) bands (ev): -13.1211 -13.1211 -13.1044 -13.1044 -10.4518 -10.4518 -9.8146 -9.8146 -2.3512 -2.3512 -2.3072 -2.3072 -1.6696 -1.6696 -1.4934 -1.4934 -1.1124 -1.1124 -1.0515 -1.0515 -0.6041 -0.6041 -0.4206 -0.4206 0.2695 0.2695 0.4204 0.4204 0.7208 0.7208 2.9861 2.9861 4.1135 4.1135 5.2005 5.2005 5.2306 5.2306 6.1307 6.1307 6.1375 6.1375 8.3113 8.3113 8.6436 8.6436 10.1108 10.1108 11.2550 11.2550 k = 0.2500 0.1060 1.2809 ( 11196 PWs) bands (ev): -13.1210 -13.1210 -13.1043 -13.1043 -10.4518 -10.4518 -9.8146 -9.8146 -2.3518 -2.3518 -2.3076 -2.3076 -1.6701 -1.6701 -1.4936 -1.4936 -1.1102 -1.1102 -1.0549 -1.0549 -0.6041 -0.6041 -0.4207 -0.4207 0.2695 0.2695 0.4204 0.4204 0.7210 0.7210 2.9872 2.9872 4.1136 4.1136 5.2014 5.2014 5.2317 5.2317 6.1318 6.1318 6.1385 6.1385 8.3097 8.3097 8.6420 8.6420 10.1093 10.1093 11.2605 11.2605 k = 0.2500 0.1060 1.2809 ( 11196 PWs) bands (ev): -13.1210 -13.1210 -13.1043 -13.1043 -10.4518 -10.4518 -9.8146 -9.8146 -2.3518 -2.3518 -2.3076 -2.3076 -1.6701 -1.6701 -1.4936 -1.4936 -1.1102 -1.1102 -1.0549 -1.0549 -0.6041 -0.6041 -0.4207 -0.4207 0.2695 0.2695 0.4204 0.4204 0.7210 0.7210 2.9872 2.9872 4.1136 4.1136 5.2014 5.2014 5.2317 5.2317 6.1318 6.1318 6.1385 6.1385 8.3097 8.3097 8.6420 8.6420 10.1093 10.1093 11.2605 11.2605 k = 0.2708 0.1148 1.2713 ( 11200 PWs) bands (ev): -13.1211 -13.1211 -13.1043 -13.1043 -10.4518 -10.4518 -9.8146 -9.8146 -2.3527 -2.3527 -2.3065 -2.3065 -1.6703 -1.6703 -1.4940 -1.4940 -1.1094 -1.1094 -1.0541 -1.0541 -0.6044 -0.6044 -0.4211 -0.4211 0.2690 0.2690 0.4205 0.4205 0.7212 0.7212 2.9869 2.9869 4.1140 4.1140 5.1983 5.1983 5.2347 5.2347 6.1252 6.1252 6.1445 6.1445 8.3062 8.3062 8.6476 8.6476 10.1053 10.1053 11.2656 11.2656 k = 0.2917 0.1237 1.2618 ( 11204 PWs) bands (ev): -13.1211 -13.1211 -13.1044 -13.1044 -10.4518 -10.4518 -9.8146 -9.8146 -2.3550 -2.3550 -2.3036 -2.3036 -1.6712 -1.6712 -1.4950 -1.4950 -1.1072 -1.1072 -1.0513 -1.0513 -0.6054 -0.6054 -0.4220 -0.4220 0.2673 0.2673 0.4209 0.4209 0.7217 0.7217 2.9860 2.9860 4.1151 4.1151 5.1910 5.1910 5.2419 5.2419 6.1160 6.1160 6.1520 6.1520 8.2966 8.2966 8.6635 8.6635 10.0936 10.0936 11.2696 11.2696 k = 0.3125 0.1325 1.2522 ( 11213 PWs) bands (ev): -13.1212 -13.1212 -13.1045 -13.1045 -10.4519 -10.4519 -9.8146 -9.8146 -2.3580 -2.3580 -2.2994 -2.2994 -1.6725 -1.6725 -1.4967 -1.4967 -1.1044 -1.1044 -1.0462 -1.0462 -0.6070 -0.6070 -0.4235 -0.4235 0.2648 0.2648 0.4215 0.4215 0.7226 0.7226 2.9844 2.9844 4.1168 4.1168 5.1820 5.1820 5.2505 5.2505 6.1065 6.1065 6.1585 6.1585 8.2827 8.2827 8.6876 8.6876 10.0756 10.0756 11.2252 11.2252 k = 0.3333 0.1413 1.2426 ( 11214 PWs) bands (ev): -13.1213 -13.1213 -13.1046 -13.1046 -10.4520 -10.4520 -9.8146 -9.8146 -2.3613 -2.3613 -2.2945 -2.2945 -1.6743 -1.6743 -1.4986 -1.4986 -1.1015 -1.1015 -1.0388 -1.0388 -0.6093 -0.6093 -0.4253 -0.4253 0.2615 0.2615 0.4223 0.4223 0.7237 0.7237 2.9822 2.9822 4.1192 4.1192 5.1723 5.1723 5.2596 5.2596 6.0972 6.0972 6.1639 6.1639 8.2669 8.2669 8.7173 8.7173 10.0535 10.0535 11.1501 11.1501 k = 0.3542 0.1502 1.2330 ( 11199 PWs) bands (ev): -13.1213 -13.1213 -13.1048 -13.1048 -10.4522 -10.4522 -9.8147 -9.8147 -2.3644 -2.3644 -2.2895 -2.2895 -1.6764 -1.6764 -1.5006 -1.5006 -1.0991 -1.0991 -1.0291 -1.0291 -0.6122 -0.6122 -0.4274 -0.4274 0.2579 0.2579 0.4231 0.4231 0.7250 0.7250 2.9794 2.9794 4.1219 4.1219 5.1624 5.1624 5.2684 5.2684 6.0882 6.0882 6.1680 6.1680 8.2508 8.2508 8.7500 8.7500 10.0291 10.0291 11.0752 11.0752 k = 0.3750 0.1590 1.2234 ( 11210 PWs) bands (ev): -13.1214 -13.1214 -13.1051 -13.1051 -10.4524 -10.4524 -9.8147 -9.8147 -2.3669 -2.3669 -2.2845 -2.2845 -1.6787 -1.6787 -1.5025 -1.5025 -1.0973 -1.0973 -1.0175 -1.0175 -0.6156 -0.6156 -0.4296 -0.4296 0.2542 0.2542 0.4240 0.4240 0.7263 0.7263 2.9760 2.9760 4.1249 4.1249 5.1524 5.1524 5.2768 5.2768 6.0797 6.0797 6.1707 6.1707 8.2357 8.2357 8.7838 8.7838 10.0047 10.0047 11.0066 11.0066 k = 0.3958 0.1678 1.2138 ( 11205 PWs) bands (ev): -13.1214 -13.1214 -13.1055 -13.1055 -10.4527 -10.4527 -9.8147 -9.8147 -2.3689 -2.3689 -2.2798 -2.2798 -1.6809 -1.6809 -1.5040 -1.5040 -1.0964 -1.0964 -1.0049 -1.0049 -0.6192 -0.6192 -0.4317 -0.4317 0.2507 0.2507 0.4248 0.4248 0.7275 0.7275 2.9721 2.9721 4.1281 4.1281 5.1425 5.1425 5.2844 5.2844 6.0720 6.0720 6.1721 6.1721 8.2227 8.2227 8.8168 8.8168 9.9820 9.9820 10.9464 10.9464 k = 0.4167 0.1767 1.2042 ( 11207 PWs) bands (ev): -13.1213 -13.1213 -13.1060 -13.1060 -10.4530 -10.4530 -9.8147 -9.8147 -2.3700 -2.3700 -2.2756 -2.2756 -1.6830 -1.6830 -1.5050 -1.5050 -1.0963 -1.0963 -0.9918 -0.9918 -0.6231 -0.6231 -0.4334 -0.4334 0.2476 0.2476 0.4255 0.4255 0.7286 0.7286 2.9678 2.9678 4.1311 4.1311 5.1328 5.1328 5.2909 5.2909 6.0652 6.0652 6.1719 6.1719 8.2123 8.2123 8.8474 8.8474 9.9625 9.9625 10.8962 10.8962 k = 0.4375 0.1855 1.1946 ( 11209 PWs) bands (ev): -13.1213 -13.1213 -13.1065 -13.1065 -10.4533 -10.4533 -9.8148 -9.8148 -2.3702 -2.3702 -2.2719 -2.2719 -1.6846 -1.6846 -1.5054 -1.5054 -1.0969 -1.0969 -0.9791 -0.9791 -0.6268 -0.6268 -0.4347 -0.4347 0.2452 0.2452 0.4261 0.4261 0.7293 0.7293 2.9631 2.9631 4.1338 4.1338 5.1234 5.1234 5.2962 5.2962 6.0596 6.0596 6.1703 6.1703 8.2050 8.2050 8.8740 8.8740 9.9472 9.9472 10.8571 10.8571 k = 0.4583 0.1943 1.1850 ( 11209 PWs) bands (ev): -13.1212 -13.1212 -13.1072 -13.1072 -10.4537 -10.4537 -9.8148 -9.8148 -2.3695 -2.3695 -2.2690 -2.2690 -1.6858 -1.6858 -1.5051 -1.5051 -1.0985 -1.0985 -0.9673 -0.9673 -0.6300 -0.6300 -0.4354 -0.4354 0.2437 0.2437 0.4265 0.4265 0.7298 0.7298 2.9581 2.9581 4.1360 4.1360 5.1143 5.1143 5.3001 5.3001 6.0552 6.0552 6.1672 6.1672 8.2010 8.2010 8.8955 8.8955 9.9370 9.9370 10.8301 10.8301 k = 0.4792 0.2032 1.1754 ( 11206 PWs) bands (ev): -13.1211 -13.1211 -13.1079 -13.1079 -10.4541 -10.4541 -9.8148 -9.8148 -2.3679 -2.3679 -2.2668 -2.2668 -1.6863 -1.6863 -1.5041 -1.5041 -1.1010 -1.1010 -0.9569 -0.9569 -0.6326 -0.6326 -0.4354 -0.4354 0.2431 0.2431 0.4268 0.4268 0.7298 0.7298 2.9529 2.9529 4.1376 4.1376 5.1058 5.1058 5.3024 5.3024 6.0523 6.0523 6.1626 6.1626 8.2006 8.2006 8.9110 8.9110 9.9324 9.9324 10.8157 10.8157 k = 0.5000 0.2120 1.1658 ( 11206 PWs) bands (ev): -13.1211 -13.1211 -13.1087 -13.1087 -10.4545 -10.4545 -9.8149 -9.8149 -2.3652 -2.3652 -2.2655 -2.2655 -1.6861 -1.6861 -1.5024 -1.5024 -1.1044 -1.1044 -0.9481 -0.9481 -0.6343 -0.6343 -0.4347 -0.4347 0.2435 0.2435 0.4268 0.4268 0.7294 0.7294 2.9477 2.9477 4.1385 4.1385 5.0977 5.0977 5.3030 5.3030 6.0508 6.0508 6.1565 6.1565 8.2039 8.2039 8.9199 8.9199 9.9337 9.9337 10.8142 10.8142 k = 0.5000 0.2120 1.1658 ( 11206 PWs) bands (ev): -13.1211 -13.1211 -13.1087 -13.1087 -10.4545 -10.4545 -9.8149 -9.8149 -2.3652 -2.3652 -2.2655 -2.2655 -1.6861 -1.6861 -1.5024 -1.5024 -1.1044 -1.1044 -0.9481 -0.9481 -0.6343 -0.6343 -0.4347 -0.4347 0.2435 0.2435 0.4268 0.4268 0.7294 0.7294 2.9477 2.9477 4.1385 4.1385 5.0977 5.0977 5.3030 5.3030 6.0508 6.0508 6.1565 6.1565 8.2039 8.2039 8.9199 8.9199 9.9337 9.9337 10.8142 10.8142 k = 0.5000 0.2120 1.1410 ( 11204 PWs) bands (ev): -13.1209 -13.1209 -13.1109 -13.1109 -10.4556 -10.4556 -9.8151 -9.8151 -2.3563 -2.3563 -2.2629 -2.2629 -1.6844 -1.6844 -1.4965 -1.4965 -1.1137 -1.1137 -0.9276 -0.9276 -0.6374 -0.6374 -0.4318 -0.4318 0.2459 0.2459 0.4268 0.4268 0.7277 0.7277 2.9326 2.9326 4.1399 4.1399 5.0759 5.0759 5.3025 5.3025 6.0488 6.0488 6.1370 6.1370 8.2186 8.2186 8.9356 8.9356 9.9455 9.9455 10.8282 10.8282 k = 0.5000 0.2120 1.1162 ( 11202 PWs) bands (ev): -13.1207 -13.1207 -13.1136 -13.1136 -10.4570 -10.4570 -9.8153 -9.8153 -2.3460 -2.3460 -2.2598 -2.2598 -1.6824 -1.6824 -1.4897 -1.4897 -1.1214 -1.1214 -0.9070 -0.9070 -0.6405 -0.6405 -0.4283 -0.4283 0.2486 0.2486 0.4267 0.4267 0.7257 0.7257 2.9149 2.9149 4.1415 4.1415 5.0506 5.0506 5.3019 5.3019 6.0463 6.0463 6.1144 6.1144 8.2362 8.2362 8.9541 8.9541 9.9591 9.9591 10.8454 10.8454 k = 0.5000 0.2120 1.0914 ( 11194 PWs) bands (ev): -13.1205 -13.1205 -13.1168 -13.1168 -10.4585 -10.4585 -9.8154 -9.8154 -2.3345 -2.3345 -2.2562 -2.2562 -1.6801 -1.6801 -1.4819 -1.4819 -1.1272 -1.1272 -0.8865 -0.8865 -0.6432 -0.6432 -0.4243 -0.4243 0.2515 0.2515 0.4266 0.4266 0.7234 0.7234 2.8948 2.8948 4.1434 4.1434 5.0223 5.0223 5.3012 5.3012 6.0432 6.0432 6.0890 6.0890 8.2566 8.2566 8.9750 8.9750 9.9743 9.9743 10.8661 10.8661 k = 0.5000 0.2120 1.0666 ( 11184 PWs) bands (ev): -13.1203 -13.1203 -13.1202 -13.1202 -10.4601 -10.4601 -9.8155 -9.8155 -2.3221 -2.3221 -2.2519 -2.2519 -1.6775 -1.6775 -1.4734 -1.4734 -1.1312 -1.1312 -0.8667 -0.8667 -0.6453 -0.6453 -0.4199 -0.4199 0.2547 0.2547 0.4264 0.4264 0.7207 0.7207 2.8725 2.8725 4.1456 4.1456 4.9915 4.9915 5.3005 5.3005 6.0388 6.0388 6.0621 6.0621 8.2798 8.2798 8.9982 8.9982 9.9909 9.9909 10.8903 10.8903 k = 0.5000 0.2120 1.0418 ( 11180 PWs) bands (ev): -13.1243 -13.1243 -13.1200 -13.1200 -10.4618 -10.4618 -9.8156 -9.8156 -2.3090 -2.3090 -2.2468 -2.2468 -1.6747 -1.6747 -1.4644 -1.4644 -1.1330 -1.1330 -0.8480 -0.8480 -0.6460 -0.6460 -0.4150 -0.4150 0.2580 0.2580 0.4262 0.4262 0.7178 0.7178 2.8482 2.8482 4.1481 4.1481 4.9586 4.9586 5.2997 5.2997 6.0244 6.0244 6.0426 6.0426 8.3057 8.3057 9.0235 9.0235 10.0087 10.0087 10.9183 10.9183 k = 0.5000 0.2120 1.0170 ( 11172 PWs) bands (ev): -13.1286 -13.1286 -13.1198 -13.1198 -10.4636 -10.4636 -9.8155 -9.8155 -2.2958 -2.2958 -2.2406 -2.2406 -1.6717 -1.6717 -1.4550 -1.4550 -1.1326 -1.1326 -0.8312 -0.8312 -0.6450 -0.6450 -0.4098 -0.4098 0.2613 0.2613 0.4258 0.4258 0.7147 0.7147 2.8221 2.8221 4.1509 4.1509 4.9242 4.9242 5.2989 5.2989 5.9943 5.9943 6.0364 6.0364 8.3345 8.3345 9.0505 9.0505 10.0275 10.0275 10.9501 10.9501 k = 0.5000 0.2120 0.9922 ( 11174 PWs) bands (ev): -13.1334 -13.1334 -13.1197 -13.1197 -10.4654 -10.4654 -9.8153 -9.8153 -2.2831 -2.2831 -2.2330 -2.2330 -1.6684 -1.6684 -1.4455 -1.4455 -1.1298 -1.1298 -0.8169 -0.8169 -0.6414 -0.6414 -0.4041 -0.4041 0.2646 0.2646 0.4254 0.4254 0.7113 0.7113 2.7943 2.7943 4.1539 4.1539 4.8888 4.8888 5.2980 5.2980 5.9607 5.9607 6.0321 6.0321 8.3660 8.3660 9.0791 9.0791 10.0470 10.0470 10.9860 10.9860 k = 0.5000 0.2120 0.9674 ( 11176 PWs) bands (ev): -13.1385 -13.1385 -13.1195 -13.1195 -10.4673 -10.4673 -9.8150 -9.8150 -2.2715 -2.2715 -2.2235 -2.2235 -1.6650 -1.6650 -1.4360 -1.4360 -1.1244 -1.1244 -0.8054 -0.8054 -0.6349 -0.6349 -0.3981 -0.3981 0.2677 0.2677 0.4249 0.4249 0.7077 0.7077 2.7652 2.7652 4.1572 4.1572 4.8531 4.8531 5.2970 5.2970 5.9255 5.9255 6.0280 6.0280 8.4002 8.4002 9.1090 9.1090 10.0673 10.0673 11.0259 11.0259 k = 0.5000 0.2120 0.9426 ( 11184 PWs) bands (ev): -13.1440 -13.1440 -13.1194 -13.1194 -10.4690 -10.4690 -9.8145 -9.8145 -2.2616 -2.2616 -2.2118 -2.2118 -1.6613 -1.6613 -1.4270 -1.4270 -1.1165 -1.1165 -0.7970 -0.7970 -0.6253 -0.6253 -0.3918 -0.3918 0.2707 0.2707 0.4242 0.4242 0.7039 0.7039 2.7350 2.7350 4.1607 4.1607 4.8175 4.8175 5.2959 5.2959 5.8894 5.8894 6.0238 6.0238 8.4370 8.4370 9.1398 9.1398 10.0881 10.0881 11.0699 11.0699 k = 0.5000 0.2120 0.9178 ( 11182 PWs) bands (ev): -13.1498 -13.1498 -13.1194 -13.1194 -10.4708 -10.4708 -9.8138 -9.8138 -2.2533 -2.2533 -2.1981 -2.1981 -1.6575 -1.6575 -1.4184 -1.4184 -1.1059 -1.1059 -0.7913 -0.7913 -0.6130 -0.6130 -0.3852 -0.3852 0.2734 0.2734 0.4234 0.4234 0.6999 0.6999 2.7040 2.7040 4.1646 4.1646 4.7827 4.7827 5.2948 5.2948 5.8529 5.8529 6.0195 6.0195 8.4766 8.4766 9.1713 9.1713 10.1094 10.1094 11.1179 11.1179 k = 0.5000 0.2120 0.8930 ( 11188 PWs) bands (ev): -13.1559 -13.1559 -13.1195 -13.1195 -10.4724 -10.4724 -9.8129 -9.8129 -2.2465 -2.2465 -2.1828 -2.1828 -1.6535 -1.6535 -1.4105 -1.4105 -1.0928 -1.0928 -0.7876 -0.7876 -0.5986 -0.5986 -0.3783 -0.3783 0.2757 0.2757 0.4225 0.4225 0.6958 0.6958 2.6722 2.6722 4.1686 4.1686 4.7491 4.7491 5.2937 5.2937 5.8165 5.8165 6.0151 6.0151 8.5187 8.5187 9.2031 9.2031 10.1313 10.1313 11.1699 11.1699 k = 0.5000 0.2120 0.8682 ( 11190 PWs) bands (ev): -13.1624 -13.1624 -13.1196 -13.1196 -10.4739 -10.4739 -9.8117 -9.8117 -2.2406 -2.2406 -2.1666 -2.1666 -1.6493 -1.6493 -1.4034 -1.4034 -1.0775 -1.0775 -0.7852 -0.7852 -0.5827 -0.5827 -0.3712 -0.3712 0.2776 0.2776 0.4214 0.4214 0.6915 0.6915 2.6401 2.6401 4.1728 4.1728 4.7174 4.7174 5.2925 5.2925 5.7806 5.7806 6.0107 6.0107 8.5633 8.5633 9.2351 9.2351 10.1536 10.1536 11.2257 11.2257 k = 0.5000 0.2120 0.8434 ( 11184 PWs) bands (ev): -13.1692 -13.1692 -13.1198 -13.1198 -10.4752 -10.4752 -9.8103 -9.8103 -2.2355 -2.2355 -2.1499 -2.1499 -1.6451 -1.6451 -1.3970 -1.3970 -1.0604 -1.0604 -0.7831 -0.7831 -0.5661 -0.5661 -0.3640 -0.3640 0.2790 0.2790 0.4203 0.4203 0.6871 0.6871 2.6077 2.6077 4.1773 4.1773 4.6880 4.6880 5.2912 5.2912 5.7456 5.7456 6.0062 6.0062 8.6105 8.6105 9.2668 9.2668 10.1765 10.1765 11.2851 11.2851 k = 0.5000 0.2120 0.8185 ( 11192 PWs) bands (ev): -13.1762 -13.1762 -13.1201 -13.1201 -10.4764 -10.4764 -9.8086 -9.8086 -2.2309 -2.2309 -2.1330 -2.1330 -1.6408 -1.6408 -1.3913 -1.3913 -1.0419 -1.0419 -0.7808 -0.7808 -0.5493 -0.5493 -0.3566 -0.3566 0.2797 0.2797 0.4192 0.4192 0.6826 0.6826 2.5754 2.5754 4.1819 4.1819 4.6614 4.6614 5.2899 5.2899 5.7118 5.7118 6.0017 6.0017 8.6600 8.6600 9.2980 9.2980 10.1999 10.1999 11.3478 11.3478 k = 0.5000 0.2120 0.7937 ( 11176 PWs) bands (ev): -13.1835 -13.1835 -13.1206 -13.1206 -10.4773 -10.4773 -9.8066 -9.8066 -2.2267 -2.2267 -2.1162 -2.1162 -1.6364 -1.6364 -1.3863 -1.3863 -1.0228 -1.0228 -0.7773 -0.7773 -0.5326 -0.5326 -0.3493 -0.3493 0.2797 0.2797 0.4181 0.4181 0.6780 0.6780 2.5434 2.5434 4.1866 4.1866 4.6380 4.6380 5.2886 5.2886 5.6797 5.6797 5.9973 5.9973 8.7119 8.7119 9.3283 9.3283 10.2241 10.2241 11.4135 11.4135 k = 0.5000 0.2120 0.7689 ( 11168 PWs) bands (ev): -13.1910 -13.1910 -13.1211 -13.1211 -10.4780 -10.4780 -9.8043 -9.8043 -2.2229 -2.2229 -2.0997 -2.0997 -1.6320 -1.6320 -1.3818 -1.3818 -1.0037 -1.0037 -0.7721 -0.7721 -0.5164 -0.5164 -0.3420 -0.3420 0.2789 0.2789 0.4171 0.4171 0.6734 0.6734 2.5118 2.5118 4.1914 4.1914 4.6182 4.6182 5.2873 5.2873 5.6496 5.6496 5.9929 5.9929 8.7661 8.7661 9.3576 9.3576 10.2489 10.2489 11.4814 11.4814 k = 0.5000 0.2120 0.7441 ( 11168 PWs) bands (ev): -13.1987 -13.1987 -13.1218 -13.1218 -10.4784 -10.4784 -9.8017 -9.8017 -2.2194 -2.2194 -2.0835 -2.0835 -1.6277 -1.6277 -1.3778 -1.3778 -0.9857 -0.9857 -0.7645 -0.7645 -0.5009 -0.5009 -0.3348 -0.3348 0.2771 0.2771 0.4164 0.4164 0.6686 0.6686 2.4808 2.4808 4.1964 4.1964 4.6024 4.6024 5.2860 5.2860 5.6218 5.6218 5.9886 5.9886 8.8224 8.8224 9.3855 9.3855 10.2746 10.2746 11.5504 11.5504 k = 0.5000 0.2120 0.7193 ( 11172 PWs) bands (ev): -13.2065 -13.2065 -13.1225 -13.1225 -10.4785 -10.4785 -9.7988 -9.7988 -2.2162 -2.2162 -2.0678 -2.0678 -1.6234 -1.6234 -1.3741 -1.3741 -0.9693 -0.9693 -0.7540 -0.7540 -0.4861 -0.4861 -0.3278 -0.3278 0.2743 0.2743 0.4160 0.4160 0.6637 0.6637 2.4507 2.4507 4.2014 4.2014 4.5907 4.5907 5.2848 5.2848 5.5967 5.5967 5.9844 5.9844 8.8807 8.8807 9.4118 9.4118 10.3010 10.3010 11.6126 11.6126 k = 0.5000 0.2120 0.6945 ( 11182 PWs) bands (ev): -13.2145 -13.2145 -13.1234 -13.1234 -10.4784 -10.4784 -9.7956 -9.7956 -2.2134 -2.2134 -2.0526 -2.0526 -1.6193 -1.6193 -1.3708 -1.3708 -0.9551 -0.9551 -0.7406 -0.7406 -0.4722 -0.4722 -0.3210 -0.3210 0.2704 0.2704 0.4161 0.4161 0.6587 0.6587 2.4216 2.4216 4.2066 4.2066 4.5835 4.5835 5.2835 5.2835 5.5745 5.5745 5.9804 5.9804 8.9409 8.9409 9.4365 9.4365 10.3283 10.3283 11.5526 11.5526 k = 0.5000 0.2120 0.6697 ( 11178 PWs) bands (ev): -13.2226 -13.2226 -13.1244 -13.1244 -10.4780 -10.4780 -9.7921 -9.7921 -2.2108 -2.2108 -2.0379 -2.0379 -1.6154 -1.6154 -1.3677 -1.3677 -0.9434 -0.9434 -0.7244 -0.7244 -0.4591 -0.4591 -0.3145 -0.3145 0.2653 0.2653 0.4168 0.4168 0.6537 0.6537 2.3937 2.3937 4.2118 4.2118 4.5806 4.5806 5.2824 5.2824 5.5554 5.5554 5.9765 5.9765 9.0027 9.0027 9.4593 9.4593 10.3563 10.3563 11.4635 11.4635 k = 0.5000 0.2120 0.6449 ( 11174 PWs) bands (ev): -13.2308 -13.2308 -13.1256 -13.1256 -10.4772 -10.4772 -9.7883 -9.7883 -2.2085 -2.2085 -2.0239 -2.0239 -1.6117 -1.6117 -1.3648 -1.3648 -0.9340 -0.9340 -0.7060 -0.7060 -0.4467 -0.4467 -0.3083 -0.3083 0.2591 0.2591 0.4182 0.4182 0.6486 0.6486 2.3670 2.3670 4.2172 4.2172 4.5823 4.5823 5.2813 5.2813 5.5397 5.5397 5.9728 5.9728 9.0660 9.0660 9.4803 9.4803 10.3850 10.3850 11.3720 11.3720 k = 0.5000 0.2120 0.6201 ( 11176 PWs) bands (ev): -13.2390 -13.2390 -13.1268 -13.1268 -10.4762 -10.4762 -9.7843 -9.7843 -2.2064 -2.2064 -2.0105 -2.0105 -1.6084 -1.6084 -1.3620 -1.3620 -0.9266 -0.9266 -0.6861 -0.6861 -0.4350 -0.4350 -0.3024 -0.3024 0.2517 0.2517 0.4203 0.4203 0.6435 0.6435 2.3418 2.3418 4.2228 4.2228 4.5885 4.5885 5.2803 5.2803 5.5275 5.5275 5.9694 5.9694 9.1302 9.1302 9.4997 9.4997 10.4141 10.4141 11.2790 11.2790 k = 0.5000 0.2120 0.5953 ( 11182 PWs) bands (ev): -13.2473 -13.2473 -13.1282 -13.1282 -10.4749 -10.4749 -9.7800 -9.7800 -2.2045 -2.2045 -1.9977 -1.9977 -1.6054 -1.6054 -1.3595 -1.3595 -0.9207 -0.9207 -0.6658 -0.6658 -0.4237 -0.4237 -0.2968 -0.2968 0.2433 0.2433 0.4232 0.4232 0.6383 0.6383 2.3180 2.3180 4.2285 4.2285 4.5990 4.5990 5.2795 5.2795 5.5189 5.5189 5.9662 5.9662 9.1949 9.1949 9.5178 9.5178 10.4434 10.4434 11.1855 11.1855 k = 0.5000 0.2120 0.5705 ( 11188 PWs) bands (ev): -13.2555 -13.2555 -13.1296 -13.1296 -10.4732 -10.4732 -9.7755 -9.7755 -2.2028 -2.2028 -1.9856 -1.9856 -1.6028 -1.6028 -1.3571 -1.3571 -0.9160 -0.9160 -0.6459 -0.6459 -0.4127 -0.4127 -0.2916 -0.2916 0.2340 0.2340 0.4270 0.4270 0.6331 0.6331 2.2957 2.2957 4.2344 4.2344 4.6138 4.6138 5.2788 5.2788 5.5140 5.5140 5.9633 5.9633 9.2591 9.2591 9.5353 9.5353 10.4726 10.4726 11.0919 11.0919 k = 0.5000 0.2120 0.5457 ( 11192 PWs) bands (ev): -13.2637 -13.2637 -13.1312 -13.1312 -10.4714 -10.4714 -9.7708 -9.7708 -2.2013 -2.2013 -1.9741 -1.9741 -1.6006 -1.6006 -1.3548 -1.3548 -0.9121 -0.9121 -0.6273 -0.6273 -0.4017 -0.4017 -0.2868 -0.2868 0.2239 0.2239 0.4316 0.4316 0.6280 0.6280 2.2751 2.2751 4.2406 4.2406 4.6326 4.6326 5.2782 5.2782 5.5129 5.5129 5.9606 5.9606 9.3213 9.3213 9.5536 9.5536 10.5015 10.5015 10.9989 10.9989 k = 0.5000 0.2120 0.5209 ( 11206 PWs) bands (ev): -13.2718 -13.2718 -13.1328 -13.1328 -10.4692 -10.4692 -9.7659 -9.7659 -2.1999 -2.1999 -1.9632 -1.9632 -1.5989 -1.5989 -1.3528 -1.3528 -0.9088 -0.9088 -0.6106 -0.6106 -0.3906 -0.3906 -0.2823 -0.2823 0.2132 0.2132 0.4370 0.4370 0.6230 0.6230 2.2561 2.2561 4.2468 4.2468 4.6552 4.6552 5.2779 5.2779 5.5156 5.5156 5.9582 5.9582 9.3785 9.3785 9.5756 9.5756 10.5297 10.5297 10.9070 10.9070 k = 0.5000 0.2120 0.4961 ( 11204 PWs) bands (ev): -13.2798 -13.2798 -13.1345 -13.1345 -10.4669 -10.4669 -9.7609 -9.7609 -2.1985 -2.1985 -1.9529 -1.9529 -1.5978 -1.5978 -1.3509 -1.3509 -0.9058 -0.9058 -0.5963 -0.5963 -0.3791 -0.3791 -0.2783 -0.2783 0.2021 0.2021 0.4432 0.4432 0.6182 0.6182 2.2387 2.2387 4.2532 4.2532 4.6812 4.6812 5.2777 5.2777 5.5219 5.5219 5.9562 5.9562 9.4262 9.4262 9.6054 9.6054 10.5568 10.5568 10.8166 10.8166 k = 0.5000 0.2120 0.4713 ( 11208 PWs) bands (ev): -13.2876 -13.2876 -13.1363 -13.1363 -10.4643 -10.4643 -9.7558 -9.7558 -2.1973 -2.1973 -1.9432 -1.9432 -1.5973 -1.5973 -1.3492 -1.3492 -0.9032 -0.9032 -0.5847 -0.5847 -0.3673 -0.3673 -0.2748 -0.2748 0.1908 0.1908 0.4502 0.4502 0.6135 0.6135 2.2229 2.2229 4.2596 4.2596 4.7104 4.7104 5.2778 5.2778 5.5317 5.5317 5.9545 5.9545 9.4603 9.4603 9.6473 9.6473 10.5827 10.5827 10.7282 10.7282 k = 0.5000 0.2120 0.4465 ( 11204 PWs) bands (ev): -13.2953 -13.2953 -13.1381 -13.1381 -10.4615 -10.4615 -9.7506 -9.7506 -2.1961 -2.1961 -1.9340 -1.9340 -1.5973 -1.5973 -1.3478 -1.3478 -0.9009 -0.9009 -0.5757 -0.5757 -0.3553 -0.3553 -0.2719 -0.2719 0.1795 0.1795 0.4579 0.4579 0.6091 0.6091 2.2087 2.2087 4.2660 4.2660 4.7424 4.7424 5.2781 5.2781 5.5449 5.5449 5.9532 5.9532 9.4808 9.4808 9.7007 9.7007 10.6065 10.6065 10.6428 10.6428 k = 0.5000 0.2120 0.4217 ( 11220 PWs) bands (ev): -13.3027 -13.3027 -13.1400 -13.1400 -10.4586 -10.4586 -9.7454 -9.7454 -2.1948 -2.1948 -1.9253 -1.9253 -1.5979 -1.5979 -1.3466 -1.3466 -0.8988 -0.8988 -0.5692 -0.5692 -0.3432 -0.3432 -0.2695 -0.2695 0.1685 0.1685 0.4662 0.4662 0.6050 0.6050 2.1960 2.1960 4.2723 4.2723 4.7768 4.7768 5.2786 5.2786 5.5612 5.5612 5.9522 5.9522 9.4915 9.4915 9.7615 9.7615 10.5589 10.5589 10.6302 10.6302 k = 0.5000 0.2120 0.3969 ( 11232 PWs) bands (ev): -13.3099 -13.3099 -13.1418 -13.1418 -10.4556 -10.4556 -9.7401 -9.7401 -2.1936 -2.1936 -1.9172 -1.9172 -1.5991 -1.5991 -1.3456 -1.3456 -0.8970 -0.8970 -0.5648 -0.5648 -0.3312 -0.3312 -0.2678 -0.2678 0.1578 0.1578 0.4749 0.4749 0.6013 0.6013 2.1847 2.1847 4.2786 4.2786 4.8130 4.8130 5.2795 5.2795 5.5803 5.5803 5.9516 5.9516 9.4960 9.4960 9.8259 9.8259 10.4795 10.4795 10.6512 10.6512 k = 0.5000 0.2120 0.3721 ( 11232 PWs) bands (ev): -13.3169 -13.3169 -13.1437 -13.1437 -10.4526 -10.4526 -9.7350 -9.7350 -2.1923 -2.1923 -1.9096 -1.9096 -1.6009 -1.6009 -1.3448 -1.3448 -0.8954 -0.8954 -0.5622 -0.5622 -0.3196 -0.3196 -0.2668 -0.2668 0.1478 0.1478 0.4838 0.4838 0.5981 0.5981 2.1748 2.1748 4.2847 4.2847 4.8505 4.8505 5.2807 5.2807 5.6019 5.6019 5.9514 5.9514 9.4963 9.4963 9.8909 9.8909 10.4043 10.4043 10.6707 10.6707 k = 0.5000 0.2120 0.3473 ( 11230 PWs) bands (ev): -13.3235 -13.3235 -13.1455 -13.1455 -10.4495 -10.4495 -9.7299 -9.7299 -2.1910 -2.1910 -1.9025 -1.9025 -1.6032 -1.6032 -1.3442 -1.3442 -0.8942 -0.8942 -0.5611 -0.5611 -0.3087 -0.3087 -0.2665 -0.2665 0.1385 0.1385 0.4930 0.4930 0.5953 0.5953 2.1662 2.1662 4.2906 4.2906 4.8889 4.8889 5.2822 5.2822 5.6255 5.6255 5.9516 5.9516 9.4939 9.4939 9.9540 9.9540 10.3343 10.3343 10.6891 10.6891 k = 0.5000 0.2120 0.3225 ( 11234 PWs) bands (ev): -13.3298 -13.3298 -13.1473 -13.1473 -10.4463 -10.4463 -9.7250 -9.7250 -2.1896 -2.1896 -1.8958 -1.8958 -1.6060 -1.6060 -1.3438 -1.3438 -0.8933 -0.8933 -0.5610 -0.5610 -0.2986 -0.2986 -0.2668 -0.2668 0.1300 0.1300 0.5020 0.5020 0.5931 0.5931 2.1587 2.1587 4.2962 4.2962 4.9274 4.9274 5.2842 5.2842 5.6507 5.6507 5.9523 5.9523 9.4893 9.4893 10.0118 10.0118 10.2721 10.2721 10.7066 10.7066 k = 0.5000 0.2120 0.2977 ( 11226 PWs) bands (ev): -13.3357 -13.3357 -13.1490 -13.1490 -10.4433 -10.4433 -9.7202 -9.7202 -2.1882 -2.1882 -1.8896 -1.8896 -1.6092 -1.6092 -1.3435 -1.3435 -0.8927 -0.8927 -0.5615 -0.5615 -0.2897 -0.2897 -0.2674 -0.2674 0.1223 0.1223 0.5107 0.5107 0.5915 0.5915 2.1524 2.1524 4.3016 4.3016 4.9656 4.9656 5.2868 5.2868 5.6769 5.6769 5.9536 5.9536 9.4832 9.4832 10.0554 10.0554 10.2258 10.2258 10.7237 10.7237 k = 0.5000 0.2120 0.2728 ( 11214 PWs) bands (ev): -13.3413 -13.3413 -13.1507 -13.1507 -10.4403 -10.4403 -9.7156 -9.7156 -2.1867 -2.1867 -1.8838 -1.8838 -1.6128 -1.6128 -1.3434 -1.3434 -0.8925 -0.8925 -0.5626 -0.5626 -0.2827 -0.2827 -0.2676 -0.2676 0.1156 0.1156 0.5188 0.5188 0.5908 0.5908 2.1470 2.1470 4.3067 4.3067 5.0026 5.0026 5.2899 5.2899 5.7035 5.7035 5.9555 5.9555 9.4760 9.4760 10.0636 10.0636 10.2158 10.2158 10.7409 10.7409 k = 0.5000 0.2120 0.2480 ( 11218 PWs) bands (ev): -13.3465 -13.3465 -13.1523 -13.1523 -10.4374 -10.4374 -9.7113 -9.7113 -2.1852 -2.1852 -1.8786 -1.8786 -1.6167 -1.6167 -1.3434 -1.3434 -0.8927 -0.8927 -0.5638 -0.5638 -0.2791 -0.2791 -0.2657 -0.2657 0.1098 0.1098 0.5260 0.5260 0.5909 0.5909 2.1425 2.1425 4.3115 4.3115 5.0379 5.0379 5.2937 5.2937 5.7299 5.7299 5.9581 5.9581 9.4681 9.4681 10.0339 10.0339 10.2438 10.2438 10.7587 10.7587 k = 0.5000 0.2120 0.2232 ( 11222 PWs) bands (ev): -13.3512 -13.3512 -13.1538 -13.1538 -10.4346 -10.4346 -9.7073 -9.7073 -2.1836 -2.1836 -1.8737 -1.8737 -1.6208 -1.6208 -1.3434 -1.3434 -0.8932 -0.8932 -0.5652 -0.5652 -0.2795 -0.2795 -0.2612 -0.2612 0.1048 0.1048 0.5321 0.5321 0.5919 0.5919 2.1388 2.1388 4.3159 4.3159 5.0707 5.0707 5.2983 5.2983 5.7552 5.7552 5.9615 5.9615 9.4597 9.4597 9.9920 9.9920 10.2833 10.2833 10.7773 10.7773 k = 0.5000 0.2120 0.1984 ( 11222 PWs) bands (ev): -13.3555 -13.3555 -13.1552 -13.1552 -10.4321 -10.4321 -9.7036 -9.7036 -2.1821 -2.1821 -1.8694 -1.8694 -1.6248 -1.6248 -1.3435 -1.3435 -0.8940 -0.8940 -0.5664 -0.5664 -0.2815 -0.2815 -0.2560 -0.2560 0.1006 0.1006 0.5370 0.5370 0.5938 0.5938 2.1358 2.1358 4.3199 4.3199 5.1004 5.1004 5.3040 5.3040 5.7789 5.7789 5.9658 5.9658 9.4513 9.4513 9.9496 9.9496 10.3218 10.3218 10.7956 10.7956 k = 0.5000 0.2120 0.1736 ( 11226 PWs) bands (ev): -13.3594 -13.3594 -13.1564 -13.1564 -10.4298 -10.4298 -9.7003 -9.7003 -2.1806 -2.1806 -1.8655 -1.8655 -1.6288 -1.6288 -1.3437 -1.3437 -0.8950 -0.8950 -0.5676 -0.5676 -0.2842 -0.2842 -0.2512 -0.2512 0.0971 0.0971 0.5407 0.5407 0.5965 0.5965 2.1334 2.1334 4.3235 4.3235 5.1263 5.1263 5.3107 5.3107 5.8003 5.8003 5.9711 5.9711 9.4430 9.4430 9.9102 9.9102 10.3553 10.3553 10.7957 10.7957 k = 0.5000 0.2120 0.1488 ( 11224 PWs) bands (ev): -13.3627 -13.3627 -13.1575 -13.1575 -10.4277 -10.4277 -9.6973 -9.6973 -2.1792 -2.1792 -1.8621 -1.8621 -1.6326 -1.6326 -1.3439 -1.3439 -0.8961 -0.8961 -0.5686 -0.5686 -0.2869 -0.2869 -0.2469 -0.2469 0.0943 0.0943 0.5433 0.5433 0.5997 0.5997 2.1315 2.1315 4.3267 4.3267 5.1481 5.1481 5.3183 5.3183 5.8187 5.8187 5.9773 5.9773 9.4352 9.4352 9.8751 9.8751 10.3824 10.3824 10.7604 10.7604 k = 0.5000 0.2120 0.1240 ( 11210 PWs) bands (ev): -13.3656 -13.3656 -13.1585 -13.1585 -10.4259 -10.4259 -9.6948 -9.6948 -2.1780 -2.1780 -1.8592 -1.8592 -1.6361 -1.6361 -1.3440 -1.3440 -0.8973 -0.8973 -0.5694 -0.5694 -0.2896 -0.2896 -0.2433 -0.2433 0.0920 0.0920 0.5450 0.5450 0.6030 0.6030 2.1301 2.1301 4.3294 4.3294 5.1656 5.1656 5.3265 5.3265 5.8338 5.8338 5.9842 5.9842 9.4282 9.4282 9.8448 9.8448 10.4025 10.4025 10.7274 10.7274 k = 0.5000 0.2120 0.0992 ( 11202 PWs) bands (ev): -13.3679 -13.3679 -13.1593 -13.1593 -10.4243 -10.4243 -9.6926 -9.6926 -2.1769 -2.1769 -1.8567 -1.8567 -1.6391 -1.6391 -1.3442 -1.3442 -0.8984 -0.8984 -0.5700 -0.5700 -0.2919 -0.2919 -0.2404 -0.2404 0.0902 0.0902 0.5462 0.5462 0.6062 0.6062 2.1290 2.1290 4.3316 4.3316 5.1789 5.1789 5.3347 5.3347 5.8456 5.8456 5.9912 5.9912 9.4220 9.4220 9.8198 9.8198 10.4160 10.4160 10.7015 10.7015 k = 0.5000 0.2120 0.0744 ( 11210 PWs) bands (ev): -13.3698 -13.3698 -13.1599 -13.1599 -10.4231 -10.4231 -9.6910 -9.6910 -2.1760 -2.1760 -1.8549 -1.8549 -1.6416 -1.6416 -1.3443 -1.3443 -0.8994 -0.8994 -0.5704 -0.5704 -0.2938 -0.2938 -0.2381 -0.2381 0.0889 0.0889 0.5469 0.5469 0.6089 0.6089 2.1282 2.1282 4.3334 4.3334 5.1886 5.1886 5.3422 5.3422 5.8544 5.8544 5.9977 5.9977 9.4171 9.4171 9.8001 9.8001 10.4238 10.4238 10.6829 10.6829 k = 0.5000 0.2120 0.0496 ( 11212 PWs) bands (ev): -13.3711 -13.3711 -13.1603 -13.1603 -10.4223 -10.4223 -9.6898 -9.6898 -2.1753 -2.1753 -1.8535 -1.8535 -1.6434 -1.6434 -1.3444 -1.3444 -0.9002 -0.9002 -0.5707 -0.5707 -0.2953 -0.2953 -0.2365 -0.2365 0.0880 0.0880 0.5474 0.5474 0.6110 0.6110 2.1277 2.1277 4.3346 4.3346 5.1951 5.1951 5.3482 5.3482 5.8602 5.8602 6.0029 6.0029 9.4134 9.4134 9.7860 9.7860 10.4276 10.4276 10.6709 10.6709 k = 0.5000 0.2120 0.0248 ( 11196 PWs) bands (ev): -13.3719 -13.3719 -13.1606 -13.1606 -10.4218 -10.4218 -9.6890 -9.6890 -2.1749 -2.1749 -1.8527 -1.8527 -1.6445 -1.6445 -1.3445 -1.3445 -0.9006 -0.9006 -0.5709 -0.5709 -0.2962 -0.2962 -0.2355 -0.2355 0.0875 0.0875 0.5476 0.5476 0.6122 0.6122 2.1273 2.1273 4.3354 4.3354 5.1988 5.1988 5.3521 5.3521 5.8637 5.8637 6.0064 6.0064 9.4112 9.4112 9.7774 9.7774 10.4289 10.4289 10.6643 10.6643 k = 0.5000 0.2120 0.0000 ( 11192 PWs) bands (ev): -13.3722 -13.3722 -13.1607 -13.1607 -10.4216 -10.4216 -9.6888 -9.6888 -2.1747 -2.1747 -1.8524 -1.8524 -1.6449 -1.6449 -1.3445 -1.3445 -0.9008 -0.9008 -0.5709 -0.5709 -0.2965 -0.2965 -0.2352 -0.2352 0.0873 0.0873 0.5477 0.5477 0.6127 0.6127 2.1272 2.1272 4.3357 4.3357 5.2000 5.2000 5.3534 5.3534 5.8648 5.8648 6.0076 6.0076 9.4104 9.4104 9.7746 9.7746 10.4292 10.4292 10.6622 10.6622 k = 0.0000 0.0000 1.2809 ( 11228 PWs) bands (ev): -13.1215 -13.1215 -13.1039 -13.1039 -10.4519 -10.4519 -9.8144 -9.8144 -2.3847 -2.3847 -2.2709 -2.2709 -1.6898 -1.6898 -1.5151 -1.5151 -1.0556 -1.0556 -1.0212 -1.0212 -0.6265 -0.6265 -0.4412 -0.4412 0.2381 0.2381 0.4269 0.4269 0.7331 0.7331 2.9801 2.9801 4.1356 4.1356 5.1455 5.1455 5.3044 5.3044 6.0551 6.0551 6.1988 6.1988 8.1730 8.1730 8.8859 8.8859 9.9076 9.9076 10.7862 10.7862 k = 0.0227 0.0096 1.2809 ( 11222 PWs) bands (ev): -13.1215 -13.1215 -13.1039 -13.1039 -10.4519 -10.4519 -9.8144 -9.8144 -2.3842 -2.3842 -2.2714 -2.2714 -1.6894 -1.6894 -1.5147 -1.5147 -1.0561 -1.0561 -1.0226 -1.0226 -0.6259 -0.6259 -0.4407 -0.4407 0.2387 0.2387 0.4268 0.4268 0.7329 0.7329 2.9802 2.9802 4.1352 4.1352 5.1461 5.1461 5.3034 5.3034 6.0561 6.0561 6.1982 6.1982 8.1749 8.1749 8.8815 8.8815 9.9110 9.9110 10.7942 10.7942 k = 0.0455 0.0193 1.2809 ( 11210 PWs) bands (ev): -13.1215 -13.1215 -13.1039 -13.1039 -10.4519 -10.4519 -9.8144 -9.8144 -2.3829 -2.3829 -2.2730 -2.2730 -1.6882 -1.6882 -1.5136 -1.5136 -1.0577 -1.0577 -1.0263 -1.0263 -0.6243 -0.6243 -0.4395 -0.4395 0.2404 0.2404 0.4265 0.4265 0.7322 0.7322 2.9807 2.9807 4.1339 4.1339 5.1480 5.1480 5.3005 5.3005 6.0588 6.0588 6.1964 6.1964 8.1807 8.1807 8.8686 8.8686 9.9210 9.9210 10.8180 10.8180 k = 0.0682 0.0289 1.2809 ( 11210 PWs) bands (ev): -13.1214 -13.1214 -13.1040 -13.1040 -10.4519 -10.4519 -9.8144 -9.8144 -2.3806 -2.3806 -2.2756 -2.2756 -1.6864 -1.6864 -1.5118 -1.5118 -1.0606 -1.0606 -1.0317 -1.0317 -0.6219 -0.6219 -0.4376 -0.4376 0.2433 0.2433 0.4259 0.4259 0.7311 0.7311 2.9813 2.9813 4.1319 4.1319 5.1511 5.1511 5.2957 5.2957 6.0633 6.0633 6.1935 6.1935 8.1902 8.1902 8.8483 8.8483 9.9372 9.9372 10.8567 10.8567 k = 0.0909 0.0385 1.2809 ( 11194 PWs) bands (ev): -13.1214 -13.1214 -13.1040 -13.1040 -10.4519 -10.4519 -9.8144 -9.8144 -2.3776 -2.3776 -2.2791 -2.2791 -1.6841 -1.6841 -1.5095 -1.5095 -1.0654 -1.0654 -1.0376 -1.0376 -0.6189 -0.6189 -0.4351 -0.4351 0.2469 0.2469 0.4252 0.4252 0.7297 0.7297 2.9822 2.9822 4.1292 4.1292 5.1555 5.1555 5.2894 5.2894 6.0693 6.0693 6.1895 6.1895 8.2031 8.2031 8.8218 8.8218 9.9587 9.9587 10.9090 10.9090 k = 0.1136 0.0482 1.2809 ( 11204 PWs) bands (ev): -13.1213 -13.1213 -13.1041 -13.1041 -10.4518 -10.4518 -9.8145 -9.8145 -2.3739 -2.3739 -2.2834 -2.2834 -1.6814 -1.6814 -1.5067 -1.5067 -1.0722 -1.0722 -1.0429 -1.0429 -0.6157 -0.6157 -0.4323 -0.4323 0.2511 0.2511 0.4244 0.4244 0.7281 0.7281 2.9831 2.9831 4.1262 4.1262 5.1609 5.1609 5.2816 5.2816 6.0767 6.0767 6.1844 6.1844 8.2190 8.2190 8.7908 8.7908 9.9844 9.9844 10.9735 10.9735 k = 0.1364 0.0578 1.2809 ( 11202 PWs) bands (ev): -13.1212 -13.1212 -13.1041 -13.1041 -10.4518 -10.4518 -9.8145 -9.8145 -2.3696 -2.3696 -2.2882 -2.2882 -1.6786 -1.6786 -1.5036 -1.5036 -1.0806 -1.0806 -1.0470 -1.0470 -0.6125 -0.6125 -0.4294 -0.4294 0.2556 0.2556 0.4234 0.4234 0.7263 0.7263 2.9841 2.9841 4.1231 4.1231 5.1673 5.1673 5.2728 5.2728 6.0851 6.0851 6.1783 6.1783 8.2372 8.2372 8.7575 8.7575 10.0126 10.0126 11.0483 11.0483 k = 0.1591 0.0675 1.2809 ( 11206 PWs) bands (ev): -13.1212 -13.1212 -13.1042 -13.1042 -10.4518 -10.4518 -9.8145 -9.8145 -2.3650 -2.3650 -2.2934 -2.2934 -1.6759 -1.6759 -1.5006 -1.5006 -1.0896 -1.0896 -1.0500 -1.0500 -0.6097 -0.6097 -0.4266 -0.4266 0.2599 0.2599 0.4225 0.4225 0.7247 0.7247 2.9851 2.9851 4.1201 4.1201 5.1747 5.1747 5.2632 5.2632 6.0944 6.0944 6.1712 6.1712 8.2567 8.2567 8.7238 8.7238 10.0412 10.0412 11.1315 11.1315 k = 0.1818 0.0771 1.2809 ( 11214 PWs) bands (ev): -13.1211 -13.1211 -13.1042 -13.1042 -10.4518 -10.4518 -9.8145 -9.8145 -2.3603 -2.3603 -2.2985 -2.2985 -1.6735 -1.6735 -1.4978 -1.4978 -1.0979 -1.0979 -1.0522 -1.0522 -0.6073 -0.6073 -0.4242 -0.4242 0.2638 0.2638 0.4217 0.4217 0.7232 0.7232 2.9859 2.9859 4.1175 4.1175 5.1827 5.1827 5.2532 5.2532 6.1043 6.1043 6.1633 6.1633 8.2761 8.2761 8.6924 8.6924 10.0679 10.0679 11.2193 11.2193 k = 0.2045 0.0867 1.2809 ( 11210 PWs) bands (ev): -13.1211 -13.1211 -13.1043 -13.1043 -10.4518 -10.4518 -9.8146 -9.8146 -2.3561 -2.3561 -2.3031 -2.3031 -1.6716 -1.6716 -1.4955 -1.4955 -1.1045 -1.1045 -1.0537 -1.0537 -0.6056 -0.6056 -0.4223 -0.4223 0.2669 0.2669 0.4210 0.4210 0.7220 0.7220 2.9866 2.9866 4.1154 4.1154 5.1908 5.1908 5.2435 5.2435 6.1144 6.1144 6.1547 6.1547 8.2932 8.2932 8.6661 8.6661 10.0898 10.0898 11.2794 11.2794 k = 0.2273 0.0964 1.2809 ( 11202 PWs) bands (ev): -13.1211 -13.1211 -13.1043 -13.1043 -10.4518 -10.4518 -9.8146 -9.8146 -2.3530 -2.3530 -2.3064 -2.3064 -1.6705 -1.6705 -1.4941 -1.4941 -1.1088 -1.1088 -1.0546 -1.0546 -0.6045 -0.6045 -0.4211 -0.4211 0.2688 0.2688 0.4205 0.4205 0.7212 0.7212 2.9870 2.9870 4.1141 4.1141 5.1981 5.1981 5.2353 5.2353 6.1244 6.1244 6.1456 6.1456 8.3053 8.3053 8.6483 8.6483 10.1043 10.1043 11.2681 11.2681 k = 0.2500 0.1060 1.2809 ( 11196 PWs) bands (ev): -13.1210 -13.1210 -13.1043 -13.1043 -10.4518 -10.4518 -9.8146 -9.8146 -2.3518 -2.3518 -2.3076 -2.3076 -1.6701 -1.6701 -1.4936 -1.4936 -1.1102 -1.1102 -1.0549 -1.0549 -0.6041 -0.6041 -0.4207 -0.4207 0.2695 0.2695 0.4204 0.4204 0.7210 0.7210 2.9872 2.9872 4.1136 4.1136 5.2014 5.2014 5.2317 5.2317 6.1318 6.1318 6.1385 6.1385 8.3097 8.3097 8.6420 8.6420 10.1093 10.1093 11.2605 11.2605 Writing output data file Cs2HgO2.save init_run : 0.71s CPU 0.99s WALL ( 1 calls) electrons : 918.04s CPU 923.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.07s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 918.03s CPU 923.33s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.22s CPU 0.27s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.22s WALL ( 315 calls) cegterg : 865.27s CPU 869.61s WALL ( 795 calls) Called by sum_band: Called by *egterg: h_psi : 745.33s CPU 748.72s WALL ( 13961 calls) s_psi : 11.81s CPU 11.95s WALL ( 13961 calls) g_psi : 0.96s CPU 1.00s WALL ( 12851 calls) cdiaghg : 87.18s CPU 87.95s WALL ( 13166 calls) cegterg:over : 22.07s CPU 22.13s WALL ( 12851 calls) cegterg:upda : 21.90s CPU 22.00s WALL ( 12851 calls) cegterg:last : 11.08s CPU 11.21s WALL ( 2055 calls) cdiaghg:chol : 5.04s CPU 5.14s WALL ( 13166 calls) cdiaghg:inve : 3.10s CPU 3.27s WALL ( 13166 calls) cdiaghg:para : 5.07s CPU 5.07s WALL ( 26332 calls) Called by h_psi: h_psi:vloc : 700.33s CPU 703.70s WALL ( 13961 calls) h_psi:vnl : 44.02s CPU 44.03s WALL ( 13961 calls) add_vuspsi : 24.65s CPU 24.66s WALL ( 13961 calls) General routines calbec : 19.34s CPU 19.32s WALL ( 13961 calls) fft : 0.02s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 659.37s CPU 662.36s WALL ( 1198884 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.32s CPU 0.46s WALL ( 630 calls) Parallel routines fft_scatter : 134.00s CPU 134.92s WALL ( 1198907 calls) PWSCF : 15m47.06s CPU 16m15.26s WALL This run was terminated on: 18: 8: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=