Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:43:29 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./H2CI2.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 74 42 12 2033 848 135 Max 75 43 13 2037 867 137 Sum 2693 1513 447 73269 30943 4893 bravais-lattice index = 14 lattice parameter (alat) = 13.9603 a.u. unit-cell volume = 734.2094 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.960313 celldm(2)= 0.929844 celldm(3)= 0.580663 celldm(4)= 0.186859 celldm(5)= 0.406913 celldm(6)= 0.821342 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.763720 0.530416 0.000000 ) a(3) = ( 0.236280 -0.149998 0.508765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.439851 -0.888925 ) b(2) = ( 0.000000 1.885311 0.555842 ) b(3) = ( 0.000000 0.000000 1.965543 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 406 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 2) = ( 0.0113636 -0.0163619 0.0122343), wk = 0.0024631 k( 3) = ( 0.0227273 -0.0327239 0.0244686), wk = 0.0024631 k( 4) = ( 0.0340909 -0.0490858 0.0367029), wk = 0.0024631 k( 5) = ( 0.0454546 -0.0654478 0.0489372), wk = 0.0024631 k( 6) = ( 0.0568182 -0.0818097 0.0611714), wk = 0.0024631 k( 7) = ( 0.0681818 -0.0981716 0.0734057), wk = 0.0024631 k( 8) = ( 0.0795455 -0.1145336 0.0856400), wk = 0.0024631 k( 9) = ( 0.0909091 -0.1308955 0.0978743), wk = 0.0024631 k( 10) = ( 0.1022727 -0.1472575 0.1101086), wk = 0.0024631 k( 11) = ( 0.1136364 -0.1636194 0.1223429), wk = 0.0024631 k( 12) = ( 0.1250000 -0.1799813 0.1345772), wk = 0.0024631 k( 13) = ( 0.1363636 -0.1963433 0.1468115), wk = 0.0024631 k( 14) = ( 0.1477273 -0.2127052 0.1590458), wk = 0.0024631 k( 15) = ( 0.1590909 -0.2290672 0.1712801), wk = 0.0024631 k( 16) = ( 0.1704546 -0.2454291 0.1835144), wk = 0.0024631 k( 17) = ( 0.1818182 -0.2617910 0.1957486), wk = 0.0024631 k( 18) = ( 0.1931818 -0.2781530 0.2079829), wk = 0.0024631 k( 19) = ( 0.2045454 -0.2945149 0.2202172), wk = 0.0024631 k( 20) = ( 0.2159091 -0.3108768 0.2324515), wk = 0.0024631 k( 21) = ( 0.2272727 -0.3272388 0.2446858), wk = 0.0024631 k( 22) = ( 0.2386364 -0.3436007 0.2569201), wk = 0.0024631 k( 23) = ( 0.2500000 -0.3599627 0.2691544), wk = 0.0024631 k( 24) = ( 0.2613636 -0.3763246 0.2813887), wk = 0.0024631 k( 25) = ( 0.2727273 -0.3926865 0.2936230), wk = 0.0024631 k( 26) = ( 0.2840909 -0.4090485 0.3058572), wk = 0.0024631 k( 27) = ( 0.2954545 -0.4254104 0.3180915), wk = 0.0024631 k( 28) = ( 0.3068182 -0.4417724 0.3303258), wk = 0.0024631 k( 29) = ( 0.3181818 -0.4581343 0.3425601), wk = 0.0024631 k( 30) = ( 0.3295455 -0.4744962 0.3547944), wk = 0.0024631 k( 31) = ( 0.3409091 -0.4908582 0.3670287), wk = 0.0024631 k( 32) = ( 0.3522727 -0.5072201 0.3792630), wk = 0.0024631 k( 33) = ( 0.3636364 -0.5235821 0.3914973), wk = 0.0024631 k( 34) = ( 0.3750000 -0.5399440 0.4037316), wk = 0.0024631 k( 35) = ( 0.3863636 -0.5563059 0.4159659), wk = 0.0024631 k( 36) = ( 0.3977273 -0.5726679 0.4282001), wk = 0.0024631 k( 37) = ( 0.4090909 -0.5890298 0.4404344), wk = 0.0024631 k( 38) = ( 0.4204545 -0.6053918 0.4526687), wk = 0.0024631 k( 39) = ( 0.4318182 -0.6217537 0.4649030), wk = 0.0024631 k( 40) = ( 0.4431818 -0.6381156 0.4771373), wk = 0.0024631 k( 41) = ( 0.4545455 -0.6544776 0.4893716), wk = 0.0024631 k( 42) = ( 0.4659091 -0.6708395 0.5016059), wk = 0.0024631 k( 43) = ( 0.4772727 -0.6872015 0.5138402), wk = 0.0024631 k( 44) = ( 0.4886364 -0.7035634 0.5260745), wk = 0.0024631 k( 45) = ( 0.5000000 -0.7199253 0.5383088), wk = 0.0024631 k( 46) = ( 0.5000000 -0.7199253 0.5383088), wk = 0.0024631 k( 47) = ( 0.5200000 -0.7110161 0.5316471), wk = 0.0024631 k( 48) = ( 0.5400000 -0.7021069 0.5249854), wk = 0.0024631 k( 49) = ( 0.5600000 -0.6931977 0.5183237), wk = 0.0024631 k( 50) = ( 0.5800000 -0.6842885 0.5116621), wk = 0.0024631 k( 51) = ( 0.6000000 -0.6753793 0.5050004), wk = 0.0024631 k( 52) = ( 0.6200000 -0.6664701 0.4983387), wk = 0.0024631 k( 53) = ( 0.6400000 -0.6575609 0.4916771), wk = 0.0024631 k( 54) = ( 0.6600000 -0.6486517 0.4850154), wk = 0.0024631 k( 55) = ( 0.6800000 -0.6397425 0.4783537), wk = 0.0024631 k( 56) = ( 0.7000000 -0.6308332 0.4716921), wk = 0.0024631 k( 57) = ( 0.7200000 -0.6219240 0.4650304), wk = 0.0024631 k( 58) = ( 0.7400000 -0.6130148 0.4583687), wk = 0.0024631 k( 59) = ( 0.7600000 -0.6041056 0.4517070), wk = 0.0024631 k( 60) = ( 0.7800000 -0.5951964 0.4450454), wk = 0.0024631 k( 61) = ( 0.8000000 -0.5862872 0.4383837), wk = 0.0024631 k( 62) = ( 0.8200000 -0.5773780 0.4317220), wk = 0.0024631 k( 63) = ( 0.8400000 -0.5684688 0.4250604), wk = 0.0024631 k( 64) = ( 0.8600000 -0.5595596 0.4183987), wk = 0.0024631 k( 65) = ( 0.8800000 -0.5506504 0.4117370), wk = 0.0024631 k( 66) = ( 0.9000000 -0.5417412 0.4050754), wk = 0.0024631 k( 67) = ( 0.9200000 -0.5328320 0.3984137), wk = 0.0024631 k( 68) = ( 0.9400000 -0.5239227 0.3917520), wk = 0.0024631 k( 69) = ( 0.9600000 -0.5150135 0.3850903), wk = 0.0024631 k( 70) = ( 0.9800000 -0.5061043 0.3784287), wk = 0.0024631 k( 71) = ( 1.0000000 -0.4971951 0.3717670), wk = 0.0024631 k( 72) = ( 1.0000000 -0.4971951 0.3717670), wk = 0.0024631 k( 73) = ( 0.9886364 -0.4808332 0.3595327), wk = 0.0024631 k( 74) = ( 0.9772727 -0.4644712 0.3472984), wk = 0.0024631 k( 75) = ( 0.9659091 -0.4481093 0.3350641), wk = 0.0024631 k( 76) = ( 0.9545455 -0.4317474 0.3228298), wk = 0.0024631 k( 77) = ( 0.9431818 -0.4153854 0.3105956), wk = 0.0024631 k( 78) = ( 0.9318182 -0.3990235 0.2983613), wk = 0.0024631 k( 79) = ( 0.9204545 -0.3826616 0.2861270), wk = 0.0024631 k( 80) = ( 0.9090909 -0.3662996 0.2738927), wk = 0.0024631 k( 81) = ( 0.8977273 -0.3499377 0.2616584), wk = 0.0024631 k( 82) = ( 0.8863636 -0.3335757 0.2494241), wk = 0.0024631 k( 83) = ( 0.8750000 -0.3172138 0.2371898), wk = 0.0024631 k( 84) = ( 0.8636364 -0.3008518 0.2249555), wk = 0.0024631 k( 85) = ( 0.8522727 -0.2844899 0.2127212), wk = 0.0024631 k( 86) = ( 0.8409091 -0.2681280 0.2004869), wk = 0.0024631 k( 87) = ( 0.8295455 -0.2517660 0.1882527), wk = 0.0024631 k( 88) = ( 0.8181818 -0.2354041 0.1760184), wk = 0.0024631 k( 89) = ( 0.8068182 -0.2190421 0.1637841), wk = 0.0024631 k( 90) = ( 0.7954545 -0.2026802 0.1515498), wk = 0.0024631 k( 91) = ( 0.7840909 -0.1863183 0.1393155), wk = 0.0024631 k( 92) = ( 0.7727273 -0.1699563 0.1270812), wk = 0.0024631 k( 93) = ( 0.7613636 -0.1535944 0.1148469), wk = 0.0024631 k( 94) = ( 0.7500000 -0.1372325 0.1026126), wk = 0.0024631 k( 95) = ( 0.7386364 -0.1208705 0.0903783), wk = 0.0024631 k( 96) = ( 0.7272727 -0.1045086 0.0781441), wk = 0.0024631 k( 97) = ( 0.7159091 -0.0881466 0.0659098), wk = 0.0024631 k( 98) = ( 0.7045455 -0.0717847 0.0536755), wk = 0.0024631 k( 99) = ( 0.6931818 -0.0554228 0.0414412), wk = 0.0024631 k( 100) = ( 0.6818182 -0.0390608 0.0292069), wk = 0.0024631 k( 101) = ( 0.6704545 -0.0226989 0.0169726), wk = 0.0024631 k( 102) = ( 0.6590909 -0.0063369 0.0047383), wk = 0.0024631 k( 103) = ( 0.6477273 0.0100250 -0.0074960), wk = 0.0024631 k( 104) = ( 0.6363636 0.0263869 -0.0197303), wk = 0.0024631 k( 105) = ( 0.6250000 0.0427489 -0.0319646), wk = 0.0024631 k( 106) = ( 0.6136364 0.0591108 -0.0441989), wk = 0.0024631 k( 107) = ( 0.6022727 0.0754728 -0.0564331), wk = 0.0024631 k( 108) = ( 0.5909091 0.0918347 -0.0686674), wk = 0.0024631 k( 109) = ( 0.5795455 0.1081966 -0.0809017), wk = 0.0024631 k( 110) = ( 0.5681818 0.1245586 -0.0931360), wk = 0.0024631 k( 111) = ( 0.5568182 0.1409205 -0.1053703), wk = 0.0024631 k( 112) = ( 0.5454545 0.1572824 -0.1176046), wk = 0.0024631 k( 113) = ( 0.5340909 0.1736444 -0.1298389), wk = 0.0024631 k( 114) = ( 0.5227273 0.1900063 -0.1420732), wk = 0.0024631 k( 115) = ( 0.5113636 0.2063683 -0.1543075), wk = 0.0024631 k( 116) = ( 0.5000000 0.2227302 -0.1665417), wk = 0.0024631 k( 117) = ( 0.5000000 0.2227302 -0.1665417), wk = 0.0024631 k( 118) = ( 0.4800000 0.2138210 -0.1598801), wk = 0.0024631 k( 119) = ( 0.4600000 0.2049118 -0.1532184), wk = 0.0024631 k( 120) = ( 0.4400000 0.1960026 -0.1465567), wk = 0.0024631 k( 121) = ( 0.4200000 0.1870934 -0.1398951), wk = 0.0024631 k( 122) = ( 0.4000000 0.1781842 -0.1332334), wk = 0.0024631 k( 123) = ( 0.3800000 0.1692750 -0.1265717), wk = 0.0024631 k( 124) = ( 0.3600000 0.1603658 -0.1199101), wk = 0.0024631 k( 125) = ( 0.3400000 0.1514565 -0.1132484), wk = 0.0024631 k( 126) = ( 0.3200000 0.1425473 -0.1065867), wk = 0.0024631 k( 127) = ( 0.3000000 0.1336381 -0.0999250), wk = 0.0024631 k( 128) = ( 0.2800000 0.1247289 -0.0932634), wk = 0.0024631 k( 129) = ( 0.2600000 0.1158197 -0.0866017), wk = 0.0024631 k( 130) = ( 0.2400000 0.1069105 -0.0799400), wk = 0.0024631 k( 131) = ( 0.2200000 0.0980013 -0.0732784), wk = 0.0024631 k( 132) = ( 0.2000000 0.0890921 -0.0666167), wk = 0.0024631 k( 133) = ( 0.1800000 0.0801829 -0.0599550), wk = 0.0024631 k( 134) = ( 0.1600000 0.0712737 -0.0532934), wk = 0.0024631 k( 135) = ( 0.1400000 0.0623645 -0.0466317), wk = 0.0024631 k( 136) = ( 0.1200000 0.0534553 -0.0399700), wk = 0.0024631 k( 137) = ( 0.1000000 0.0445460 -0.0333083), wk = 0.0024631 k( 138) = ( 0.0800000 0.0356368 -0.0266467), wk = 0.0024631 k( 139) = ( 0.0600000 0.0267276 -0.0199850), wk = 0.0024631 k( 140) = ( 0.0400000 0.0178184 -0.0133233), wk = 0.0024631 k( 141) = ( 0.0200000 0.0089092 -0.0066617), wk = 0.0024631 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 144) = ( 0.0000000 0.0138650 0.0185429), wk = 0.0024631 k( 145) = ( 0.0000000 0.0277300 0.0370857), wk = 0.0024631 k( 146) = ( 0.0000000 0.0415951 0.0556286), wk = 0.0024631 k( 147) = ( 0.0000000 0.0554601 0.0741714), wk = 0.0024631 k( 148) = ( 0.0000000 0.0693251 0.0927143), wk = 0.0024631 k( 149) = ( 0.0000000 0.0831901 0.1112571), wk = 0.0024631 k( 150) = ( 0.0000000 0.0970552 0.1298000), wk = 0.0024631 k( 151) = ( 0.0000000 0.1109202 0.1483428), wk = 0.0024631 k( 152) = ( 0.0000000 0.1247852 0.1668857), wk = 0.0024631 k( 153) = ( 0.0000000 0.1386502 0.1854285), wk = 0.0024631 k( 154) = ( 0.0000000 0.1525153 0.2039714), wk = 0.0024631 k( 155) = ( 0.0000000 0.1663803 0.2225143), wk = 0.0024631 k( 156) = ( 0.0000000 0.1802453 0.2410571), wk = 0.0024631 k( 157) = ( 0.0000000 0.1941103 0.2596000), wk = 0.0024631 k( 158) = ( 0.0000000 0.2079753 0.2781428), wk = 0.0024631 k( 159) = ( 0.0000000 0.2218404 0.2966857), wk = 0.0024631 k( 160) = ( 0.0000000 0.2357054 0.3152285), wk = 0.0024631 k( 161) = ( 0.0000000 0.2495704 0.3337714), wk = 0.0024631 k( 162) = ( 0.0000000 0.2634354 0.3523142), wk = 0.0024631 k( 163) = ( 0.0000000 0.2773005 0.3708571), wk = 0.0024631 k( 164) = ( 0.0000000 0.2911655 0.3894000), wk = 0.0024631 k( 165) = ( 0.0000000 0.3050305 0.4079428), wk = 0.0024631 k( 166) = ( 0.0000000 0.3188955 0.4264857), wk = 0.0024631 k( 167) = ( 0.0000000 0.3327606 0.4450285), wk = 0.0024631 k( 168) = ( 0.0000000 0.3466256 0.4635714), wk = 0.0024631 k( 169) = ( 0.0000000 0.3604906 0.4821142), wk = 0.0024631 k( 170) = ( 0.0000000 0.3743556 0.5006571), wk = 0.0024631 k( 171) = ( 0.0000000 0.3882206 0.5191999), wk = 0.0024631 k( 172) = ( 0.0000000 0.4020857 0.5377428), wk = 0.0024631 k( 173) = ( 0.0000000 0.4159507 0.5562856), wk = 0.0024631 k( 174) = ( 0.0000000 0.4298157 0.5748285), wk = 0.0024631 k( 175) = ( 0.0000000 0.4436807 0.5933713), wk = 0.0024631 k( 176) = ( 0.0000000 0.4575458 0.6119142), wk = 0.0024631 k( 177) = ( 0.0000000 0.4714108 0.6304571), wk = 0.0024631 k( 178) = ( 0.0000000 0.4852758 0.6489999), wk = 0.0024631 k( 179) = ( 0.0000000 0.4991408 0.6675428), wk = 0.0024631 k( 180) = ( 0.0000000 0.5130058 0.6860856), wk = 0.0024631 k( 181) = ( 0.0000000 0.5268709 0.7046285), wk = 0.0024631 k( 182) = ( 0.0000000 0.5407359 0.7231714), wk = 0.0024631 k( 183) = ( 0.0000000 0.5546009 0.7417142), wk = 0.0024631 k( 184) = ( 0.0000000 0.5684659 0.7602571), wk = 0.0024631 k( 185) = ( 0.0000000 0.5823309 0.7787999), wk = 0.0024631 k( 186) = ( 0.0000000 0.5961960 0.7973428), wk = 0.0024631 k( 187) = ( 0.0000000 0.6100610 0.8158856), wk = 0.0024631 k( 188) = ( 0.0000000 0.6239260 0.8344285), wk = 0.0024631 k( 189) = ( 0.0000000 0.6377910 0.8529713), wk = 0.0024631 k( 190) = ( 0.0000000 0.6516561 0.8715142), wk = 0.0024631 k( 191) = ( 0.0000000 0.6655211 0.8900570), wk = 0.0024631 k( 192) = ( 0.0000000 0.6793861 0.9085999), wk = 0.0024631 k( 193) = ( 0.0000000 0.6932511 0.9271427), wk = 0.0024631 k( 194) = ( 0.0000000 0.7071162 0.9456856), wk = 0.0024631 k( 195) = ( 0.0000000 0.7209812 0.9642284), wk = 0.0024631 k( 196) = ( 0.0000000 0.7348462 0.9827713), wk = 0.0024631 k( 197) = ( 0.0000000 0.7348462 0.9827713), wk = 0.0024631 k( 198) = ( 0.0094340 0.7136682 0.9827713), wk = 0.0024631 k( 199) = ( 0.0188679 0.6924902 0.9827713), wk = 0.0024631 k( 200) = ( 0.0283019 0.6713122 0.9827713), wk = 0.0024631 k( 201) = ( 0.0377359 0.6501342 0.9827713), wk = 0.0024631 k( 202) = ( 0.0471698 0.6289562 0.9827713), wk = 0.0024631 k( 203) = ( 0.0566038 0.6077782 0.9827713), wk = 0.0024631 k( 204) = ( 0.0660377 0.5866002 0.9827713), wk = 0.0024631 k( 205) = ( 0.0754717 0.5654222 0.9827713), wk = 0.0024631 k( 206) = ( 0.0849057 0.5442442 0.9827713), wk = 0.0024631 k( 207) = ( 0.0943396 0.5230662 0.9827713), wk = 0.0024631 k( 208) = ( 0.1037736 0.5018882 0.9827713), wk = 0.0024631 k( 209) = ( 0.1132076 0.4807102 0.9827713), wk = 0.0024631 k( 210) = ( 0.1226415 0.4595322 0.9827713), wk = 0.0024631 k( 211) = ( 0.1320755 0.4383542 0.9827713), wk = 0.0024631 k( 212) = ( 0.1415094 0.4171762 0.9827713), wk = 0.0024631 k( 213) = ( 0.1509434 0.3959981 0.9827713), wk = 0.0024631 k( 214) = ( 0.1603774 0.3748201 0.9827713), wk = 0.0024631 k( 215) = ( 0.1698113 0.3536421 0.9827713), wk = 0.0024631 k( 216) = ( 0.1792453 0.3324641 0.9827713), wk = 0.0024631 k( 217) = ( 0.1886792 0.3112861 0.9827713), wk = 0.0024631 k( 218) = ( 0.1981132 0.2901081 0.9827713), wk = 0.0024631 k( 219) = ( 0.2075472 0.2689301 0.9827713), wk = 0.0024631 k( 220) = ( 0.2169811 0.2477521 0.9827713), wk = 0.0024631 k( 221) = ( 0.2264151 0.2265741 0.9827713), wk = 0.0024631 k( 222) = ( 0.2358491 0.2053961 0.9827713), wk = 0.0024631 k( 223) = ( 0.2452830 0.1842181 0.9827713), wk = 0.0024631 k( 224) = ( 0.2547170 0.1630401 0.9827713), wk = 0.0024631 k( 225) = ( 0.2641509 0.1418621 0.9827713), wk = 0.0024631 k( 226) = ( 0.2735849 0.1206841 0.9827713), wk = 0.0024631 k( 227) = ( 0.2830189 0.0995061 0.9827713), wk = 0.0024631 k( 228) = ( 0.2924528 0.0783281 0.9827713), wk = 0.0024631 k( 229) = ( 0.3018868 0.0571501 0.9827713), wk = 0.0024631 k( 230) = ( 0.3113207 0.0359721 0.9827713), wk = 0.0024631 k( 231) = ( 0.3207547 0.0147941 0.9827713), wk = 0.0024631 k( 232) = ( 0.3301887 -0.0063839 0.9827713), wk = 0.0024631 k( 233) = ( 0.3396226 -0.0275619 0.9827713), wk = 0.0024631 k( 234) = ( 0.3490566 -0.0487399 0.9827713), wk = 0.0024631 k( 235) = ( 0.3584906 -0.0699179 0.9827713), wk = 0.0024631 k( 236) = ( 0.3679245 -0.0910959 0.9827713), wk = 0.0024631 k( 237) = ( 0.3773585 -0.1122739 0.9827713), wk = 0.0024631 k( 238) = ( 0.3867925 -0.1334519 0.9827713), wk = 0.0024631 k( 239) = ( 0.3962264 -0.1546299 0.9827713), wk = 0.0024631 k( 240) = ( 0.4056604 -0.1758079 0.9827713), wk = 0.0024631 k( 241) = ( 0.4150943 -0.1969859 0.9827713), wk = 0.0024631 k( 242) = ( 0.4245283 -0.2181639 0.9827713), wk = 0.0024631 k( 243) = ( 0.4339623 -0.2393419 0.9827713), wk = 0.0024631 k( 244) = ( 0.4433962 -0.2605200 0.9827713), wk = 0.0024631 k( 245) = ( 0.4528302 -0.2816979 0.9827713), wk = 0.0024631 k( 246) = ( 0.4622641 -0.3028759 0.9827713), wk = 0.0024631 k( 247) = ( 0.4716981 -0.3240540 0.9827713), wk = 0.0024631 k( 248) = ( 0.4811321 -0.3452320 0.9827713), wk = 0.0024631 k( 249) = ( 0.4905660 -0.3664100 0.9827713), wk = 0.0024631 k( 250) = ( 0.5000000 -0.3875880 0.9827713), wk = 0.0024631 k( 251) = ( 0.5000000 -0.3875880 0.9827713), wk = 0.0024631 k( 252) = ( 0.5000000 -0.4014354 0.9642520), wk = 0.0024631 k( 253) = ( 0.5000000 -0.4152828 0.9457328), wk = 0.0024631 k( 254) = ( 0.5000000 -0.4291301 0.9272135), wk = 0.0024631 k( 255) = ( 0.5000000 -0.4429775 0.9086942), wk = 0.0024631 k( 256) = ( 0.5000000 -0.4568249 0.8901749), wk = 0.0024631 k( 257) = ( 0.5000000 -0.4706723 0.8716557), wk = 0.0024631 k( 258) = ( 0.5000000 -0.4845197 0.8531364), wk = 0.0024631 k( 259) = ( 0.5000000 -0.4983671 0.8346171), wk = 0.0024631 k( 260) = ( 0.5000000 -0.5122145 0.8160978), wk = 0.0024631 k( 261) = ( 0.5000000 -0.5260619 0.7975786), wk = 0.0024631 k( 262) = ( 0.5000000 -0.5399093 0.7790593), wk = 0.0024631 k( 263) = ( 0.5000000 -0.5537567 0.7605400), wk = 0.0024631 k( 264) = ( 0.5000000 -0.5676040 0.7420208), wk = 0.0024631 k( 265) = ( 0.5000000 -0.5814514 0.7235015), wk = 0.0024631 k( 266) = ( 0.5000000 -0.5952988 0.7049822), wk = 0.0024631 k( 267) = ( 0.5000000 -0.6091462 0.6864629), wk = 0.0024631 k( 268) = ( 0.5000000 -0.6229936 0.6679437), wk = 0.0024631 k( 269) = ( 0.5000000 -0.6368410 0.6494244), wk = 0.0024631 k( 270) = ( 0.5000000 -0.6506884 0.6309051), wk = 0.0024631 k( 271) = ( 0.5000000 -0.6645358 0.6123858), wk = 0.0024631 k( 272) = ( 0.5000000 -0.6783832 0.5938666), wk = 0.0024631 k( 273) = ( 0.5000000 -0.6922305 0.5753473), wk = 0.0024631 k( 274) = ( 0.5000000 -0.7060779 0.5568280), wk = 0.0024631 k( 275) = ( 0.5000000 -0.7199253 0.5383088), wk = 0.0024631 k( 276) = ( 1.0000000 -0.4971951 0.3717670), wk = 0.0024631 k( 277) = ( 1.0000000 -0.4833412 0.3902951), wk = 0.0024631 k( 278) = ( 1.0000000 -0.4694872 0.4088231), wk = 0.0024631 k( 279) = ( 1.0000000 -0.4556332 0.4273512), wk = 0.0024631 k( 280) = ( 1.0000000 -0.4417793 0.4458792), wk = 0.0024631 k( 281) = ( 1.0000000 -0.4279253 0.4644073), wk = 0.0024631 k( 282) = ( 1.0000000 -0.4140714 0.4829353), wk = 0.0024631 k( 283) = ( 1.0000000 -0.4002174 0.5014634), wk = 0.0024631 k( 284) = ( 1.0000000 -0.3863635 0.5199914), wk = 0.0024631 k( 285) = ( 1.0000000 -0.3725095 0.5385195), wk = 0.0024631 k( 286) = ( 1.0000000 -0.3586556 0.5570475), wk = 0.0024631 k( 287) = ( 1.0000000 -0.3448016 0.5755756), wk = 0.0024631 k( 288) = ( 1.0000000 -0.3309477 0.5941037), wk = 0.0024631 k( 289) = ( 1.0000000 -0.3170937 0.6126317), wk = 0.0024631 k( 290) = ( 1.0000000 -0.3032397 0.6311598), wk = 0.0024631 k( 291) = ( 1.0000000 -0.2893858 0.6496878), wk = 0.0024631 k( 292) = ( 0.0000000 0.7348462 0.9827713), wk = 0.0024631 k( 293) = ( 0.0192308 0.7386232 0.9699604), wk = 0.0024631 k( 294) = ( 0.0384615 0.7424002 0.9571495), wk = 0.0024631 k( 295) = ( 0.0576923 0.7461772 0.9443386), wk = 0.0024631 k( 296) = ( 0.0769231 0.7499542 0.9315277), wk = 0.0024631 k( 297) = ( 0.0961538 0.7537312 0.9187168), wk = 0.0024631 k( 298) = ( 0.1153846 0.7575082 0.9059059), wk = 0.0024631 k( 299) = ( 0.1346154 0.7612853 0.8930950), wk = 0.0024631 k( 300) = ( 0.1538461 0.7650623 0.8802841), wk = 0.0024631 k( 301) = ( 0.1730769 0.7688393 0.8674732), wk = 0.0024631 k( 302) = ( 0.1923077 0.7726163 0.8546623), wk = 0.0024631 k( 303) = ( 0.2115385 0.7763933 0.8418514), wk = 0.0024631 k( 304) = ( 0.2307692 0.7801703 0.8290405), wk = 0.0024631 k( 305) = ( 0.2500000 0.7839473 0.8162296), wk = 0.0024631 k( 306) = ( 0.2692308 0.7877243 0.8034187), wk = 0.0024631 k( 307) = ( 0.2884615 0.7915013 0.7906077), wk = 0.0024631 k( 308) = ( 0.3076923 0.7952783 0.7777968), wk = 0.0024631 k( 309) = ( 0.3269231 0.7990553 0.7649859), wk = 0.0024631 k( 310) = ( 0.3461538 0.8028323 0.7521750), wk = 0.0024631 k( 311) = ( 0.3653846 0.8066093 0.7393641), wk = 0.0024631 k( 312) = ( 0.3846154 0.8103864 0.7265532), wk = 0.0024631 k( 313) = ( 0.4038462 0.8141634 0.7137423), wk = 0.0024631 k( 314) = ( 0.4230769 0.8179404 0.7009314), wk = 0.0024631 k( 315) = ( 0.4423077 0.8217174 0.6881205), wk = 0.0024631 k( 316) = ( 0.4615385 0.8254944 0.6753096), wk = 0.0024631 k( 317) = ( 0.4807692 0.8292714 0.6624987), wk = 0.0024631 k( 318) = ( 0.5000000 0.8330484 0.6496878), wk = 0.0024631 k( 319) = ( 0.5000000 0.8330484 0.6496878), wk = 0.0024631 k( 320) = ( 0.5000000 0.8191775 0.6311371), wk = 0.0024631 k( 321) = ( 0.5000000 0.8053067 0.6125865), wk = 0.0024631 k( 322) = ( 0.5000000 0.7914358 0.5940358), wk = 0.0024631 k( 323) = ( 0.5000000 0.7775649 0.5754851), wk = 0.0024631 k( 324) = ( 0.5000000 0.7636941 0.5569345), wk = 0.0024631 k( 325) = ( 0.5000000 0.7498232 0.5383838), wk = 0.0024631 k( 326) = ( 0.5000000 0.7359523 0.5198331), wk = 0.0024631 k( 327) = ( 0.5000000 0.7220815 0.5012824), wk = 0.0024631 k( 328) = ( 0.5000000 0.7082106 0.4827318), wk = 0.0024631 k( 329) = ( 0.5000000 0.6943397 0.4641811), wk = 0.0024631 k( 330) = ( 0.5000000 0.6804688 0.4456304), wk = 0.0024631 k( 331) = ( 0.5000000 0.6665980 0.4270797), wk = 0.0024631 k( 332) = ( 0.5000000 0.6527271 0.4085291), wk = 0.0024631 k( 333) = ( 0.5000000 0.6388562 0.3899784), wk = 0.0024631 k( 334) = ( 0.5000000 0.6249854 0.3714277), wk = 0.0024631 k( 335) = ( 0.5000000 0.6111145 0.3528771), wk = 0.0024631 k( 336) = ( 0.5000000 0.5972436 0.3343264), wk = 0.0024631 k( 337) = ( 0.5000000 0.5833728 0.3157757), wk = 0.0024631 k( 338) = ( 0.5000000 0.5695019 0.2972251), wk = 0.0024631 k( 339) = ( 0.5000000 0.5556310 0.2786744), wk = 0.0024631 k( 340) = ( 0.5000000 0.5417602 0.2601237), wk = 0.0024631 k( 341) = ( 0.5000000 0.5278893 0.2415730), wk = 0.0024631 k( 342) = ( 0.5000000 0.5140184 0.2230224), wk = 0.0024631 k( 343) = ( 0.5000000 0.5001476 0.2044717), wk = 0.0024631 k( 344) = ( 0.5000000 0.4862767 0.1859210), wk = 0.0024631 k( 345) = ( 0.5000000 0.4724058 0.1673703), wk = 0.0024631 k( 346) = ( 0.5000000 0.4585350 0.1488197), wk = 0.0024631 k( 347) = ( 0.5000000 0.4446641 0.1302690), wk = 0.0024631 k( 348) = ( 0.5000000 0.4307932 0.1117183), wk = 0.0024631 k( 349) = ( 0.5000000 0.4169224 0.0931677), wk = 0.0024631 k( 350) = ( 0.5000000 0.4030515 0.0746170), wk = 0.0024631 k( 351) = ( 0.5000000 0.3891806 0.0560663), wk = 0.0024631 k( 352) = ( 0.5000000 0.3753098 0.0375156), wk = 0.0024631 k( 353) = ( 0.5000000 0.3614389 0.0189650), wk = 0.0024631 k( 354) = ( 0.5000000 0.3475680 0.0004143), wk = 0.0024631 k( 355) = ( 0.5000000 0.3336972 -0.0181364), wk = 0.0024631 k( 356) = ( 0.5000000 0.3198263 -0.0366871), wk = 0.0024631 k( 357) = ( 0.5000000 0.3059554 -0.0552377), wk = 0.0024631 k( 358) = ( 0.5000000 0.2920845 -0.0737884), wk = 0.0024631 k( 359) = ( 0.5000000 0.2782137 -0.0923390), wk = 0.0024631 k( 360) = ( 0.5000000 0.2643428 -0.1108897), wk = 0.0024631 k( 361) = ( 0.5000000 0.2504719 -0.1294404), wk = 0.0024631 k( 362) = ( 0.5000000 0.2366011 -0.1479911), wk = 0.0024631 k( 363) = ( 0.5000000 0.2227302 -0.1665417), wk = 0.0024631 k( 364) = ( 0.5000000 0.2227302 0.8162296), wk = 0.0024631 k( 365) = ( 0.4880952 0.2174271 0.7967955), wk = 0.0024631 k( 366) = ( 0.4761905 0.2121240 0.7773615), wk = 0.0024631 k( 367) = ( 0.4642857 0.2068209 0.7579274), wk = 0.0024631 k( 368) = ( 0.4523810 0.2015178 0.7384934), wk = 0.0024631 k( 369) = ( 0.4404762 0.1962147 0.7190594), wk = 0.0024631 k( 370) = ( 0.4285714 0.1909116 0.6996253), wk = 0.0024631 k( 371) = ( 0.4166667 0.1856085 0.6801913), wk = 0.0024631 k( 372) = ( 0.4047619 0.1803054 0.6607573), wk = 0.0024631 k( 373) = ( 0.3928571 0.1750023 0.6413232), wk = 0.0024631 k( 374) = ( 0.3809524 0.1696992 0.6218892), wk = 0.0024631 k( 375) = ( 0.3690476 0.1643961 0.6024552), wk = 0.0024631 k( 376) = ( 0.3571429 0.1590930 0.5830211), wk = 0.0024631 k( 377) = ( 0.3452381 0.1537899 0.5635871), wk = 0.0024631 k( 378) = ( 0.3333333 0.1484868 0.5441530), wk = 0.0024631 k( 379) = ( 0.3214286 0.1431837 0.5247190), wk = 0.0024631 k( 380) = ( 0.3095238 0.1378806 0.5052850), wk = 0.0024631 k( 381) = ( 0.2976190 0.1325775 0.4858509), wk = 0.0024631 k( 382) = ( 0.2857143 0.1272744 0.4664169), wk = 0.0024631 k( 383) = ( 0.2738095 0.1219713 0.4469829), wk = 0.0024631 k( 384) = ( 0.2619048 0.1166682 0.4275488), wk = 0.0024631 k( 385) = ( 0.2500000 0.1113651 0.4081148), wk = 0.0024631 k( 386) = ( 0.2380952 0.1060620 0.3886807), wk = 0.0024631 k( 387) = ( 0.2261905 0.1007589 0.3692467), wk = 0.0024631 k( 388) = ( 0.2142857 0.0954558 0.3498127), wk = 0.0024631 k( 389) = ( 0.2023810 0.0901527 0.3303786), wk = 0.0024631 k( 390) = ( 0.1904762 0.0848496 0.3109446), wk = 0.0024631 k( 391) = ( 0.1785714 0.0795465 0.2915106), wk = 0.0024631 k( 392) = ( 0.1666667 0.0742434 0.2720765), wk = 0.0024631 k( 393) = ( 0.1547619 0.0689403 0.2526425), wk = 0.0024631 k( 394) = ( 0.1428571 0.0636372 0.2332084), wk = 0.0024631 k( 395) = ( 0.1309524 0.0583341 0.2137744), wk = 0.0024631 k( 396) = ( 0.1190476 0.0530310 0.1943404), wk = 0.0024631 k( 397) = ( 0.1071429 0.0477279 0.1749063), wk = 0.0024631 k( 398) = ( 0.0952381 0.0424248 0.1554723), wk = 0.0024631 k( 399) = ( 0.0833333 0.0371217 0.1360383), wk = 0.0024631 k( 400) = ( 0.0714286 0.0318186 0.1166042), wk = 0.0024631 k( 401) = ( 0.0595238 0.0265155 0.0971702), wk = 0.0024631 k( 402) = ( 0.0476191 0.0212124 0.0777362), wk = 0.0024631 k( 403) = ( 0.0357143 0.0159093 0.0583021), wk = 0.0024631 k( 404) = ( 0.0238095 0.0106062 0.0388681), wk = 0.0024631 k( 405) = ( 0.0119048 0.0053031 0.0194340), wk = 0.0024631 k( 406) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 2) = ( 0.0113636 -0.0000000 0.0113636), wk = 0.0024631 k( 3) = ( 0.0227273 -0.0000000 0.0227273), wk = 0.0024631 k( 4) = ( 0.0340909 -0.0000000 0.0340909), wk = 0.0024631 k( 5) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0024631 k( 6) = ( 0.0568182 -0.0000000 0.0568182), wk = 0.0024631 k( 7) = ( 0.0681818 -0.0000000 0.0681818), wk = 0.0024631 k( 8) = ( 0.0795455 -0.0000000 0.0795455), wk = 0.0024631 k( 9) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0024631 k( 10) = ( 0.1022727 -0.0000000 0.1022727), wk = 0.0024631 k( 11) = ( 0.1136364 -0.0000000 0.1136364), wk = 0.0024631 k( 12) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0024631 k( 13) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0024631 k( 14) = ( 0.1477273 -0.0000000 0.1477273), wk = 0.0024631 k( 15) = ( 0.1590909 -0.0000000 0.1590909), wk = 0.0024631 k( 16) = ( 0.1704546 -0.0000000 0.1704546), wk = 0.0024631 k( 17) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0024631 k( 18) = ( 0.1931818 -0.0000000 0.1931818), wk = 0.0024631 k( 19) = ( 0.2045454 -0.0000000 0.2045454), wk = 0.0024631 k( 20) = ( 0.2159091 0.0000000 0.2159091), wk = 0.0024631 k( 21) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0024631 k( 22) = ( 0.2386364 -0.0000000 0.2386364), wk = 0.0024631 k( 23) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0024631 k( 24) = ( 0.2613636 -0.0000000 0.2613636), wk = 0.0024631 k( 25) = ( 0.2727273 -0.0000000 0.2727273), wk = 0.0024631 k( 26) = ( 0.2840909 -0.0000000 0.2840909), wk = 0.0024631 k( 27) = ( 0.2954545 -0.0000000 0.2954546), wk = 0.0024631 k( 28) = ( 0.3068182 -0.0000000 0.3068182), wk = 0.0024631 k( 29) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0024631 k( 30) = ( 0.3295455 -0.0000000 0.3295455), wk = 0.0024631 k( 31) = ( 0.3409091 -0.0000000 0.3409091), wk = 0.0024631 k( 32) = ( 0.3522727 -0.0000000 0.3522727), wk = 0.0024631 k( 33) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0024631 k( 34) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0024631 k( 35) = ( 0.3863636 -0.0000000 0.3863636), wk = 0.0024631 k( 36) = ( 0.3977273 -0.0000000 0.3977273), wk = 0.0024631 k( 37) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0024631 k( 38) = ( 0.4204545 0.0000000 0.4204545), wk = 0.0024631 k( 39) = ( 0.4318182 0.0000000 0.4318182), wk = 0.0024631 k( 40) = ( 0.4431818 -0.0000000 0.4431818), wk = 0.0024631 k( 41) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0024631 k( 42) = ( 0.4659091 -0.0000000 0.4659091), wk = 0.0024631 k( 43) = ( 0.4772727 -0.0000000 0.4772727), wk = 0.0024631 k( 44) = ( 0.4886364 -0.0000000 0.4886364), wk = 0.0024631 k( 45) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0024631 k( 46) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0024631 k( 47) = ( 0.5200000 0.0200000 0.5000000), wk = 0.0024631 k( 48) = ( 0.5400000 0.0400000 0.5000000), wk = 0.0024631 k( 49) = ( 0.5600000 0.0600000 0.5000000), wk = 0.0024631 k( 50) = ( 0.5800000 0.0800000 0.5000000), wk = 0.0024631 k( 51) = ( 0.6000000 0.1000000 0.5000000), wk = 0.0024631 k( 52) = ( 0.6200000 0.1200000 0.5000000), wk = 0.0024631 k( 53) = ( 0.6400000 0.1400000 0.5000000), wk = 0.0024631 k( 54) = ( 0.6600000 0.1600000 0.5000000), wk = 0.0024631 k( 55) = ( 0.6800000 0.1800000 0.5000000), wk = 0.0024631 k( 56) = ( 0.7000000 0.2000000 0.5000000), wk = 0.0024631 k( 57) = ( 0.7200000 0.2200000 0.5000000), wk = 0.0024631 k( 58) = ( 0.7400000 0.2400000 0.5000000), wk = 0.0024631 k( 59) = ( 0.7600000 0.2600000 0.5000000), wk = 0.0024631 k( 60) = ( 0.7800000 0.2800000 0.5000000), wk = 0.0024631 k( 61) = ( 0.8000000 0.3000000 0.5000000), wk = 0.0024631 k( 62) = ( 0.8200000 0.3200000 0.5000000), wk = 0.0024631 k( 63) = ( 0.8400000 0.3400000 0.5000000), wk = 0.0024631 k( 64) = ( 0.8600000 0.3600000 0.5000000), wk = 0.0024631 k( 65) = ( 0.8800000 0.3800000 0.5000000), wk = 0.0024631 k( 66) = ( 0.9000000 0.4000000 0.5000000), wk = 0.0024631 k( 67) = ( 0.9200000 0.4200000 0.5000000), wk = 0.0024631 k( 68) = ( 0.9400000 0.4400000 0.5000000), wk = 0.0024631 k( 69) = ( 0.9600000 0.4600000 0.5000000), wk = 0.0024631 k( 70) = ( 0.9800000 0.4800000 0.5000000), wk = 0.0024631 k( 71) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0024631 k( 72) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0024631 k( 73) = ( 0.9886364 0.5000000 0.4886364), wk = 0.0024631 k( 74) = ( 0.9772727 0.5000000 0.4772727), wk = 0.0024631 k( 75) = ( 0.9659091 0.5000000 0.4659091), wk = 0.0024631 k( 76) = ( 0.9545455 0.5000000 0.4545454), wk = 0.0024631 k( 77) = ( 0.9431818 0.5000000 0.4431818), wk = 0.0024631 k( 78) = ( 0.9318182 0.5000000 0.4318182), wk = 0.0024631 k( 79) = ( 0.9204545 0.5000000 0.4204545), wk = 0.0024631 k( 80) = ( 0.9090909 0.5000000 0.4090909), wk = 0.0024631 k( 81) = ( 0.8977273 0.5000000 0.3977273), wk = 0.0024631 k( 82) = ( 0.8863636 0.5000000 0.3863636), wk = 0.0024631 k( 83) = ( 0.8750000 0.5000000 0.3750000), wk = 0.0024631 k( 84) = ( 0.8636364 0.5000000 0.3636364), wk = 0.0024631 k( 85) = ( 0.8522727 0.5000000 0.3522727), wk = 0.0024631 k( 86) = ( 0.8409091 0.5000000 0.3409091), wk = 0.0024631 k( 87) = ( 0.8295455 0.5000000 0.3295455), wk = 0.0024631 k( 88) = ( 0.8181818 0.5000000 0.3181818), wk = 0.0024631 k( 89) = ( 0.8068182 0.5000000 0.3068182), wk = 0.0024631 k( 90) = ( 0.7954545 0.5000000 0.2954545), wk = 0.0024631 k( 91) = ( 0.7840909 0.5000000 0.2840909), wk = 0.0024631 k( 92) = ( 0.7727273 0.5000000 0.2727273), wk = 0.0024631 k( 93) = ( 0.7613636 0.5000000 0.2613636), wk = 0.0024631 k( 94) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0024631 k( 95) = ( 0.7386364 0.5000000 0.2386364), wk = 0.0024631 k( 96) = ( 0.7272727 0.5000000 0.2272727), wk = 0.0024631 k( 97) = ( 0.7159091 0.5000000 0.2159091), wk = 0.0024631 k( 98) = ( 0.7045455 0.5000000 0.2045454), wk = 0.0024631 k( 99) = ( 0.6931818 0.5000000 0.1931818), wk = 0.0024631 k( 100) = ( 0.6818182 0.5000000 0.1818182), wk = 0.0024631 k( 101) = ( 0.6704545 0.5000000 0.1704546), wk = 0.0024631 k( 102) = ( 0.6590909 0.5000000 0.1590909), wk = 0.0024631 k( 103) = ( 0.6477273 0.5000000 0.1477273), wk = 0.0024631 k( 104) = ( 0.6363636 0.5000000 0.1363636), wk = 0.0024631 k( 105) = ( 0.6250000 0.5000000 0.1250000), wk = 0.0024631 k( 106) = ( 0.6136364 0.5000000 0.1136364), wk = 0.0024631 k( 107) = ( 0.6022727 0.5000000 0.1022727), wk = 0.0024631 k( 108) = ( 0.5909091 0.5000000 0.0909091), wk = 0.0024631 k( 109) = ( 0.5795455 0.5000000 0.0795455), wk = 0.0024631 k( 110) = ( 0.5681818 0.5000000 0.0681818), wk = 0.0024631 k( 111) = ( 0.5568182 0.5000000 0.0568182), wk = 0.0024631 k( 112) = ( 0.5454545 0.5000000 0.0454545), wk = 0.0024631 k( 113) = ( 0.5340909 0.5000000 0.0340909), wk = 0.0024631 k( 114) = ( 0.5227273 0.5000000 0.0227273), wk = 0.0024631 k( 115) = ( 0.5113636 0.5000000 0.0113636), wk = 0.0024631 k( 116) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024631 k( 117) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024631 k( 118) = ( 0.4800000 0.4800000 0.0000000), wk = 0.0024631 k( 119) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0024631 k( 120) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0024631 k( 121) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0024631 k( 122) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0024631 k( 123) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0024631 k( 124) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0024631 k( 125) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0024631 k( 126) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0024631 k( 127) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0024631 k( 128) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0024631 k( 129) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0024631 k( 130) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0024631 k( 131) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0024631 k( 132) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0024631 k( 133) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0024631 k( 134) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0024631 k( 135) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0024631 k( 136) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0024631 k( 137) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0024631 k( 138) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0024631 k( 139) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0024631 k( 140) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0024631 k( 141) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0024631 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 144) = ( 0.0000000 0.0073542 0.0073542), wk = 0.0024631 k( 145) = ( 0.0000000 0.0147085 0.0147085), wk = 0.0024631 k( 146) = ( 0.0000000 0.0220627 0.0220627), wk = 0.0024631 k( 147) = ( 0.0000000 0.0294169 0.0294169), wk = 0.0024631 k( 148) = ( 0.0000000 0.0367712 0.0367712), wk = 0.0024631 k( 149) = ( 0.0000000 0.0441254 0.0441254), wk = 0.0024631 k( 150) = ( 0.0000000 0.0514797 0.0514796), wk = 0.0024631 k( 151) = ( 0.0000000 0.0588339 0.0588339), wk = 0.0024631 k( 152) = ( 0.0000000 0.0661881 0.0661881), wk = 0.0024631 k( 153) = ( 0.0000000 0.0735424 0.0735424), wk = 0.0024631 k( 154) = ( 0.0000000 0.0808966 0.0808966), wk = 0.0024631 k( 155) = ( 0.0000000 0.0882508 0.0882508), wk = 0.0024631 k( 156) = ( 0.0000000 0.0956051 0.0956051), wk = 0.0024631 k( 157) = ( 0.0000000 0.1029593 0.1029593), wk = 0.0024631 k( 158) = ( 0.0000000 0.1103135 0.1103135), wk = 0.0024631 k( 159) = ( 0.0000000 0.1176678 0.1176678), wk = 0.0024631 k( 160) = ( 0.0000000 0.1250220 0.1250220), wk = 0.0024631 k( 161) = ( 0.0000000 0.1323763 0.1323763), wk = 0.0024631 k( 162) = ( 0.0000000 0.1397305 0.1397305), wk = 0.0024631 k( 163) = ( 0.0000000 0.1470847 0.1470847), wk = 0.0024631 k( 164) = ( 0.0000000 0.1544390 0.1544390), wk = 0.0024631 k( 165) = ( 0.0000000 0.1617932 0.1617932), wk = 0.0024631 k( 166) = ( 0.0000000 0.1691474 0.1691474), wk = 0.0024631 k( 167) = ( 0.0000000 0.1765017 0.1765017), wk = 0.0024631 k( 168) = ( 0.0000000 0.1838559 0.1838559), wk = 0.0024631 k( 169) = ( 0.0000000 0.1912101 0.1912101), wk = 0.0024631 k( 170) = ( 0.0000000 0.1985644 0.1985644), wk = 0.0024631 k( 171) = ( 0.0000000 0.2059186 0.2059186), wk = 0.0024631 k( 172) = ( 0.0000000 0.2132729 0.2132728), wk = 0.0024631 k( 173) = ( 0.0000000 0.2206271 0.2206271), wk = 0.0024631 k( 174) = ( 0.0000000 0.2279813 0.2279813), wk = 0.0024631 k( 175) = ( 0.0000000 0.2353356 0.2353355), wk = 0.0024631 k( 176) = ( 0.0000000 0.2426898 0.2426898), wk = 0.0024631 k( 177) = ( 0.0000000 0.2500440 0.2500440), wk = 0.0024631 k( 178) = ( 0.0000000 0.2573983 0.2573983), wk = 0.0024631 k( 179) = ( 0.0000000 0.2647525 0.2647525), wk = 0.0024631 k( 180) = ( 0.0000000 0.2721067 0.2721067), wk = 0.0024631 k( 181) = ( 0.0000000 0.2794610 0.2794610), wk = 0.0024631 k( 182) = ( 0.0000000 0.2868152 0.2868152), wk = 0.0024631 k( 183) = ( 0.0000000 0.2941694 0.2941694), wk = 0.0024631 k( 184) = ( 0.0000000 0.3015237 0.3015237), wk = 0.0024631 k( 185) = ( 0.0000000 0.3088779 0.3088779), wk = 0.0024631 k( 186) = ( 0.0000000 0.3162322 0.3162321), wk = 0.0024631 k( 187) = ( 0.0000000 0.3235864 0.3235864), wk = 0.0024631 k( 188) = ( 0.0000000 0.3309406 0.3309406), wk = 0.0024631 k( 189) = ( 0.0000000 0.3382949 0.3382949), wk = 0.0024631 k( 190) = ( 0.0000000 0.3456491 0.3456491), wk = 0.0024631 k( 191) = ( 0.0000000 0.3530033 0.3530033), wk = 0.0024631 k( 192) = ( 0.0000000 0.3603576 0.3603576), wk = 0.0024631 k( 193) = ( 0.0000000 0.3677118 0.3677118), wk = 0.0024631 k( 194) = ( 0.0000000 0.3750660 0.3750660), wk = 0.0024631 k( 195) = ( 0.0000000 0.3824203 0.3824203), wk = 0.0024631 k( 196) = ( 0.0000000 0.3897745 0.3897745), wk = 0.0024631 k( 197) = ( 0.0000000 0.3897745 0.3897745), wk = 0.0024631 k( 198) = ( 0.0094340 0.3857463 0.3951802), wk = 0.0024631 k( 199) = ( 0.0188679 0.3817180 0.4005859), wk = 0.0024631 k( 200) = ( 0.0283019 0.3776898 0.4059916), wk = 0.0024631 k( 201) = ( 0.0377359 0.3736615 0.4113974), wk = 0.0024631 k( 202) = ( 0.0471698 0.3696333 0.4168031), wk = 0.0024631 k( 203) = ( 0.0566038 0.3656050 0.4222088), wk = 0.0024631 k( 204) = ( 0.0660377 0.3615768 0.4276145), wk = 0.0024631 k( 205) = ( 0.0754717 0.3575485 0.4330202), wk = 0.0024631 k( 206) = ( 0.0849057 0.3535202 0.4384259), wk = 0.0024631 k( 207) = ( 0.0943396 0.3494920 0.4438316), wk = 0.0024631 k( 208) = ( 0.1037736 0.3454638 0.4492373), wk = 0.0024631 k( 209) = ( 0.1132076 0.3414355 0.4546430), wk = 0.0024631 k( 210) = ( 0.1226415 0.3374072 0.4600488), wk = 0.0024631 k( 211) = ( 0.1320755 0.3333790 0.4654545), wk = 0.0024631 k( 212) = ( 0.1415094 0.3293507 0.4708602), wk = 0.0024631 k( 213) = ( 0.1509434 0.3253225 0.4762659), wk = 0.0024631 k( 214) = ( 0.1603774 0.3212942 0.4816716), wk = 0.0024631 k( 215) = ( 0.1698113 0.3172660 0.4870773), wk = 0.0024631 k( 216) = ( 0.1792453 0.3132377 0.4924830), wk = 0.0024631 k( 217) = ( 0.1886792 0.3092095 0.4978887), wk = 0.0024631 k( 218) = ( 0.1981132 0.3051812 0.5032944), wk = 0.0024631 k( 219) = ( 0.2075472 0.3011530 0.5087002), wk = 0.0024631 k( 220) = ( 0.2169811 0.2971247 0.5141059), wk = 0.0024631 k( 221) = ( 0.2264151 0.2930965 0.5195116), wk = 0.0024631 k( 222) = ( 0.2358491 0.2890682 0.5249173), wk = 0.0024631 k( 223) = ( 0.2452830 0.2850400 0.5303230), wk = 0.0024631 k( 224) = ( 0.2547170 0.2810117 0.5357287), wk = 0.0024631 k( 225) = ( 0.2641509 0.2769835 0.5411344), wk = 0.0024631 k( 226) = ( 0.2735849 0.2729552 0.5465401), wk = 0.0024631 k( 227) = ( 0.2830189 0.2689270 0.5519458), wk = 0.0024631 k( 228) = ( 0.2924528 0.2648987 0.5573516), wk = 0.0024631 k( 229) = ( 0.3018868 0.2608705 0.5627573), wk = 0.0024631 k( 230) = ( 0.3113207 0.2568422 0.5681630), wk = 0.0024631 k( 231) = ( 0.3207547 0.2528140 0.5735687), wk = 0.0024631 k( 232) = ( 0.3301887 0.2487857 0.5789744), wk = 0.0024631 k( 233) = ( 0.3396226 0.2447575 0.5843801), wk = 0.0024631 k( 234) = ( 0.3490566 0.2407292 0.5897858), wk = 0.0024631 k( 235) = ( 0.3584906 0.2367010 0.5951915), wk = 0.0024631 k( 236) = ( 0.3679245 0.2326727 0.6005972), wk = 0.0024631 k( 237) = ( 0.3773585 0.2286445 0.6060030), wk = 0.0024631 k( 238) = ( 0.3867925 0.2246162 0.6114087), wk = 0.0024631 k( 239) = ( 0.3962264 0.2205880 0.6168144), wk = 0.0024631 k( 240) = ( 0.4056604 0.2165597 0.6222201), wk = 0.0024631 k( 241) = ( 0.4150943 0.2125315 0.6276258), wk = 0.0024631 k( 242) = ( 0.4245283 0.2085032 0.6330315), wk = 0.0024631 k( 243) = ( 0.4339623 0.2044750 0.6384372), wk = 0.0024631 k( 244) = ( 0.4433962 0.2004467 0.6438429), wk = 0.0024631 k( 245) = ( 0.4528302 0.1964185 0.6492486), wk = 0.0024631 k( 246) = ( 0.4622641 0.1923902 0.6546544), wk = 0.0024631 k( 247) = ( 0.4716981 0.1883619 0.6600601), wk = 0.0024631 k( 248) = ( 0.4811321 0.1843337 0.6654658), wk = 0.0024631 k( 249) = ( 0.4905660 0.1803054 0.6708715), wk = 0.0024631 k( 250) = ( 0.5000000 0.1762772 0.6762772), wk = 0.0024631 k( 251) = ( 0.5000000 0.1762772 0.6762772), wk = 0.0024631 k( 252) = ( 0.5000000 0.1689323 0.6689323), wk = 0.0024631 k( 253) = ( 0.5000000 0.1615874 0.6615874), wk = 0.0024631 k( 254) = ( 0.5000000 0.1542425 0.6542425), wk = 0.0024631 k( 255) = ( 0.5000000 0.1468977 0.6468977), wk = 0.0024631 k( 256) = ( 0.5000000 0.1395528 0.6395528), wk = 0.0024631 k( 257) = ( 0.5000000 0.1322079 0.6322079), wk = 0.0024631 k( 258) = ( 0.5000000 0.1248630 0.6248630), wk = 0.0024631 k( 259) = ( 0.5000000 0.1175181 0.6175181), wk = 0.0024631 k( 260) = ( 0.5000000 0.1101733 0.6101733), wk = 0.0024631 k( 261) = ( 0.5000000 0.1028284 0.6028284), wk = 0.0024631 k( 262) = ( 0.5000000 0.0954835 0.5954835), wk = 0.0024631 k( 263) = ( 0.5000000 0.0881386 0.5881386), wk = 0.0024631 k( 264) = ( 0.5000000 0.0807937 0.5807937), wk = 0.0024631 k( 265) = ( 0.5000000 0.0734488 0.5734488), wk = 0.0024631 k( 266) = ( 0.5000000 0.0661039 0.5661040), wk = 0.0024631 k( 267) = ( 0.5000000 0.0587591 0.5587591), wk = 0.0024631 k( 268) = ( 0.5000000 0.0514142 0.5514142), wk = 0.0024631 k( 269) = ( 0.5000000 0.0440693 0.5440693), wk = 0.0024631 k( 270) = ( 0.5000000 0.0367244 0.5367244), wk = 0.0024631 k( 271) = ( 0.5000000 0.0293795 0.5293795), wk = 0.0024631 k( 272) = ( 0.5000000 0.0220346 0.5220347), wk = 0.0024631 k( 273) = ( 0.5000000 0.0146898 0.5146898), wk = 0.0024631 k( 274) = ( 0.5000000 0.0073449 0.5073449), wk = 0.0024631 k( 275) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0024631 k( 276) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0024631 k( 277) = ( 1.0000000 0.5073484 0.5073484), wk = 0.0024631 k( 278) = ( 1.0000000 0.5146967 0.5146967), wk = 0.0024631 k( 279) = ( 1.0000000 0.5220451 0.5220451), wk = 0.0024631 k( 280) = ( 1.0000000 0.5293935 0.5293935), wk = 0.0024631 k( 281) = ( 1.0000000 0.5367418 0.5367418), wk = 0.0024631 k( 282) = ( 1.0000000 0.5440902 0.5440902), wk = 0.0024631 k( 283) = ( 1.0000000 0.5514386 0.5514386), wk = 0.0024631 k( 284) = ( 1.0000000 0.5587869 0.5587869), wk = 0.0024631 k( 285) = ( 1.0000000 0.5661353 0.5661353), wk = 0.0024631 k( 286) = ( 1.0000000 0.5734837 0.5734837), wk = 0.0024631 k( 287) = ( 1.0000000 0.5808320 0.5808320), wk = 0.0024631 k( 288) = ( 1.0000000 0.5881804 0.5881804), wk = 0.0024631 k( 289) = ( 1.0000000 0.5955288 0.5955288), wk = 0.0024631 k( 290) = ( 1.0000000 0.6028771 0.6028771), wk = 0.0024631 k( 291) = ( 1.0000000 0.6102255 0.6102255), wk = 0.0024631 k( 292) = ( 0.0000000 0.3897745 0.3897745), wk = 0.0024631 k( 293) = ( 0.0192308 0.4064648 0.3872341), wk = 0.0024631 k( 294) = ( 0.0384615 0.4231551 0.3846936), wk = 0.0024631 k( 295) = ( 0.0576923 0.4398455 0.3821532), wk = 0.0024631 k( 296) = ( 0.0769231 0.4565358 0.3796127), wk = 0.0024631 k( 297) = ( 0.0961538 0.4732261 0.3770723), wk = 0.0024631 k( 298) = ( 0.1153846 0.4899164 0.3745318), wk = 0.0024631 k( 299) = ( 0.1346154 0.5066067 0.3719914), wk = 0.0024631 k( 300) = ( 0.1538461 0.5232971 0.3694509), wk = 0.0024631 k( 301) = ( 0.1730769 0.5399874 0.3669105), wk = 0.0024631 k( 302) = ( 0.1923077 0.5566777 0.3643700), wk = 0.0024631 k( 303) = ( 0.2115385 0.5733680 0.3618296), wk = 0.0024631 k( 304) = ( 0.2307692 0.5900583 0.3592891), wk = 0.0024631 k( 305) = ( 0.2500000 0.6067487 0.3567486), wk = 0.0024631 k( 306) = ( 0.2692308 0.6234390 0.3542082), wk = 0.0024631 k( 307) = ( 0.2884615 0.6401293 0.3516677), wk = 0.0024631 k( 308) = ( 0.3076923 0.6568196 0.3491273), wk = 0.0024631 k( 309) = ( 0.3269231 0.6735099 0.3465869), wk = 0.0024631 k( 310) = ( 0.3461538 0.6902003 0.3440464), wk = 0.0024631 k( 311) = ( 0.3653846 0.7068906 0.3415059), wk = 0.0024631 k( 312) = ( 0.3846154 0.7235809 0.3389655), wk = 0.0024631 k( 313) = ( 0.4038462 0.7402712 0.3364251), wk = 0.0024631 k( 314) = ( 0.4230769 0.7569615 0.3338846), wk = 0.0024631 k( 315) = ( 0.4423077 0.7736518 0.3313442), wk = 0.0024631 k( 316) = ( 0.4615385 0.7903422 0.3288037), wk = 0.0024631 k( 317) = ( 0.4807692 0.8070325 0.3262633), wk = 0.0024631 k( 318) = ( 0.5000000 0.8237228 0.3237228), wk = 0.0024631 k( 319) = ( 0.5000000 0.8237228 0.3237228), wk = 0.0024631 k( 320) = ( 0.5000000 0.8163655 0.3163655), wk = 0.0024631 k( 321) = ( 0.5000000 0.8090081 0.3090081), wk = 0.0024631 k( 322) = ( 0.5000000 0.8016508 0.3016508), wk = 0.0024631 k( 323) = ( 0.5000000 0.7942934 0.2942935), wk = 0.0024631 k( 324) = ( 0.5000000 0.7869361 0.2869361), wk = 0.0024631 k( 325) = ( 0.5000000 0.7795788 0.2795788), wk = 0.0024631 k( 326) = ( 0.5000000 0.7722214 0.2722214), wk = 0.0024631 k( 327) = ( 0.5000000 0.7648641 0.2648641), wk = 0.0024631 k( 328) = ( 0.5000000 0.7575068 0.2575068), wk = 0.0024631 k( 329) = ( 0.5000000 0.7501494 0.2501494), wk = 0.0024631 k( 330) = ( 0.5000000 0.7427921 0.2427921), wk = 0.0024631 k( 331) = ( 0.5000000 0.7354348 0.2354348), wk = 0.0024631 k( 332) = ( 0.5000000 0.7280774 0.2280774), wk = 0.0024631 k( 333) = ( 0.5000000 0.7207201 0.2207201), wk = 0.0024631 k( 334) = ( 0.5000000 0.7133628 0.2133628), wk = 0.0024631 k( 335) = ( 0.5000000 0.7060054 0.2060054), wk = 0.0024631 k( 336) = ( 0.5000000 0.6986481 0.1986481), wk = 0.0024631 k( 337) = ( 0.5000000 0.6912907 0.1912907), wk = 0.0024631 k( 338) = ( 0.5000000 0.6839334 0.1839334), wk = 0.0024631 k( 339) = ( 0.5000000 0.6765761 0.1765761), wk = 0.0024631 k( 340) = ( 0.5000000 0.6692187 0.1692187), wk = 0.0024631 k( 341) = ( 0.5000000 0.6618614 0.1618614), wk = 0.0024631 k( 342) = ( 0.5000000 0.6545041 0.1545041), wk = 0.0024631 k( 343) = ( 0.5000000 0.6471467 0.1471467), wk = 0.0024631 k( 344) = ( 0.5000000 0.6397894 0.1397894), wk = 0.0024631 k( 345) = ( 0.5000000 0.6324321 0.1324321), wk = 0.0024631 k( 346) = ( 0.5000000 0.6250747 0.1250747), wk = 0.0024631 k( 347) = ( 0.5000000 0.6177174 0.1177174), wk = 0.0024631 k( 348) = ( 0.5000000 0.6103600 0.1103600), wk = 0.0024631 k( 349) = ( 0.5000000 0.6030027 0.1030027), wk = 0.0024631 k( 350) = ( 0.5000000 0.5956454 0.0956454), wk = 0.0024631 k( 351) = ( 0.5000000 0.5882880 0.0882880), wk = 0.0024631 k( 352) = ( 0.5000000 0.5809307 0.0809307), wk = 0.0024631 k( 353) = ( 0.5000000 0.5735734 0.0735734), wk = 0.0024631 k( 354) = ( 0.5000000 0.5662160 0.0662160), wk = 0.0024631 k( 355) = ( 0.5000000 0.5588587 0.0588587), wk = 0.0024631 k( 356) = ( 0.5000000 0.5515013 0.0515014), wk = 0.0024631 k( 357) = ( 0.5000000 0.5441440 0.0441440), wk = 0.0024631 k( 358) = ( 0.5000000 0.5367867 0.0367867), wk = 0.0024631 k( 359) = ( 0.5000000 0.5294294 0.0294293), wk = 0.0024631 k( 360) = ( 0.5000000 0.5220720 0.0220720), wk = 0.0024631 k( 361) = ( 0.5000000 0.5147147 0.0147147), wk = 0.0024631 k( 362) = ( 0.5000000 0.5073573 0.0073573), wk = 0.0024631 k( 363) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024631 k( 364) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024631 k( 365) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0024631 k( 366) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0024631 k( 367) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0024631 k( 368) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0024631 k( 369) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0024631 k( 370) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0024631 k( 371) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0024631 k( 372) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0024631 k( 373) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0024631 k( 374) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0024631 k( 375) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0024631 k( 376) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0024631 k( 377) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0024631 k( 378) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0024631 k( 379) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0024631 k( 380) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0024631 k( 381) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0024631 k( 382) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0024631 k( 383) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0024631 k( 384) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0024631 k( 385) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0024631 k( 386) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0024631 k( 387) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0024631 k( 388) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0024631 k( 389) = ( 0.2023810 0.2023810 0.2023809), wk = 0.0024631 k( 390) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0024631 k( 391) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0024631 k( 392) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0024631 k( 393) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0024631 k( 394) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0024631 k( 395) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0024631 k( 396) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0024631 k( 397) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0024631 k( 398) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0024631 k( 399) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0024631 k( 400) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0024631 k( 401) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0024631 k( 402) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0024631 k( 403) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0024631 k( 404) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0024631 k( 405) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0024631 k( 406) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 Dense grid: 73269 G-vectors FFT dimensions: ( 81, 75, 48) Smooth grid: 30943 G-vectors FFT dimensions: ( 64, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 234, 28) NL pseudopotentials 0.15 Mb ( 117, 86) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.02 Mb ( 2037) G-vector shells 0.01 Mb ( 1863) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 234, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 86, 2, 28) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./H2CI2.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.3 secs Computing kpt #: 7 total cpu time spent up to now is 4.6 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.4 secs Computing kpt #: 14 total cpu time spent up to now is 6.7 secs Computing kpt #: 15 total cpu time spent up to now is 7.1 secs Computing kpt #: 16 total cpu time spent up to now is 7.4 secs Computing kpt #: 17 total cpu time spent up to now is 7.7 secs Computing kpt #: 18 total cpu time spent up to now is 8.0 secs Computing kpt #: 19 total cpu time spent up to now is 8.4 secs Computing kpt #: 20 total cpu time spent up to now is 8.7 secs Computing kpt #: 21 total cpu time spent up to now is 9.1 secs Computing kpt #: 22 total cpu time spent up to now is 9.4 secs Computing kpt #: 23 total cpu time spent up to now is 9.7 secs Computing kpt #: 24 total cpu time spent up to now is 10.1 secs Computing kpt #: 25 total cpu time spent up to now is 10.4 secs Computing kpt #: 26 total cpu time spent up to now is 10.7 secs Computing kpt #: 27 total cpu time spent up to now is 11.0 secs Computing kpt #: 28 total cpu time spent up to now is 11.3 secs Computing kpt #: 29 total cpu time spent up to now is 11.6 secs Computing kpt #: 30 total cpu time spent up to now is 11.9 secs Computing kpt #: 31 total cpu time spent up to now is 12.2 secs Computing kpt #: 32 total cpu time spent up to now is 12.5 secs Computing kpt #: 33 total cpu time spent up to now is 12.9 secs Computing kpt #: 34 total cpu time spent up to now is 13.2 secs Computing kpt #: 35 total cpu time spent up to now is 13.5 secs Computing kpt #: 36 total cpu time spent up to now is 13.8 secs Computing kpt #: 37 total cpu time spent up to now is 14.1 secs Computing kpt #: 38 total cpu time spent up to now is 14.4 secs Computing kpt #: 39 total cpu time spent up to now is 14.7 secs Computing kpt #: 40 total cpu time spent up to now is 15.0 secs Computing kpt #: 41 total cpu time spent up to now is 15.3 secs Computing kpt #: 42 total cpu time spent up to now is 15.7 secs Computing kpt #: 43 total cpu time spent up to now is 16.0 secs Computing kpt #: 44 total cpu time spent up to now is 16.3 secs Computing kpt #: 45 total cpu time spent up to now is 16.6 secs Computing kpt #: 46 total cpu time spent up to now is 16.9 secs Computing kpt #: 47 total cpu time spent up to now is 17.2 secs Computing kpt #: 48 total cpu time spent up to now is 17.5 secs Computing kpt #: 49 total cpu time spent up to now is 17.8 secs Computing kpt #: 50 total cpu time spent up to now is 18.1 secs Computing kpt #: 51 total cpu time spent up to now is 18.4 secs Computing kpt #: 52 total cpu time spent up to now is 18.8 secs Computing kpt #: 53 total cpu time spent up to now is 19.1 secs Computing kpt #: 54 total cpu time spent up to now is 19.4 secs Computing kpt #: 55 total cpu time spent up to now is 19.7 secs Computing kpt #: 56 total cpu time spent up to now is 20.0 secs Computing kpt #: 57 total cpu time spent up to now is 20.3 secs Computing kpt #: 58 total cpu time spent up to now is 20.6 secs Computing kpt #: 59 total cpu time spent up to now is 20.9 secs Computing kpt #: 60 total cpu time spent up to now is 21.2 secs Computing kpt #: 61 total cpu time spent up to now is 21.5 secs Computing kpt #: 62 total cpu time spent up to now is 21.8 secs Computing kpt #: 63 total cpu time spent up to now is 22.1 secs Computing kpt #: 64 total cpu time spent up to now is 22.5 secs Computing kpt #: 65 total cpu time spent up to now is 22.8 secs Computing kpt #: 66 total cpu time spent up to now is 23.1 secs Computing kpt #: 67 total cpu time spent up to now is 23.4 secs Computing kpt #: 68 total cpu time spent up to now is 23.8 secs Computing kpt #: 69 total cpu time spent up to now is 24.1 secs Computing kpt #: 70 total cpu time spent up to now is 24.4 secs Computing kpt #: 71 total cpu time spent up to now is 24.7 secs Computing kpt #: 72 total cpu time spent up to now is 25.0 secs Computing kpt #: 73 total cpu time spent up to now is 25.4 secs Computing kpt #: 74 total cpu time spent up to now is 25.7 secs Computing kpt #: 75 total cpu time spent up to now is 26.0 secs Computing kpt #: 76 total cpu time spent up to now is 26.3 secs Computing kpt #: 77 total cpu time spent up to now is 26.6 secs Computing kpt #: 78 total cpu time spent up to now is 26.9 secs Computing kpt #: 79 total cpu time spent up to now is 27.3 secs Computing kpt #: 80 total cpu time spent up to now is 27.6 secs Computing kpt #: 81 total cpu time spent up to now is 27.9 secs Computing kpt #: 82 total cpu time spent up to now is 28.3 secs Computing kpt #: 83 total cpu time spent up to now is 28.6 secs Computing kpt #: 84 total cpu time spent up to now is 29.0 secs Computing kpt #: 85 total cpu time spent up to now is 29.4 secs Computing kpt #: 86 total cpu time spent up to now is 29.7 secs Computing kpt #: 87 total cpu time spent up to now is 30.1 secs Computing kpt #: 88 total cpu time spent up to now is 30.5 secs Computing kpt #: 89 total cpu time spent up to now is 31.0 secs Computing kpt #: 90 total cpu time spent up to now is 31.4 secs Computing kpt #: 91 total cpu time spent up to now is 31.9 secs Computing kpt #: 92 total cpu time spent up to now is 32.4 secs Computing kpt #: 93 total cpu time spent up to now is 32.8 secs Computing kpt #: 94 total cpu time spent up to now is 33.1 secs Computing kpt #: 95 total cpu time spent up to now is 33.4 secs Computing kpt #: 96 total cpu time spent up to now is 33.7 secs Computing kpt #: 97 total cpu time spent up to now is 34.0 secs Computing kpt #: 98 total cpu time spent up to now is 34.3 secs Computing kpt #: 99 total cpu time spent up to now is 34.6 secs Computing kpt #: 100 total cpu time spent up to now is 34.9 secs Computing kpt #: 101 total cpu time spent up to now is 35.3 secs Computing kpt #: 102 total cpu time spent up to now is 35.6 secs Computing kpt #: 103 total cpu time spent up to now is 35.9 secs Computing kpt #: 104 total cpu time spent up to now is 36.2 secs Computing kpt #: 105 total cpu time spent up to now is 36.5 secs Computing kpt #: 106 total cpu time spent up to now is 36.9 secs Computing kpt #: 107 total cpu time spent up to now is 37.3 secs Computing kpt #: 108 total cpu time spent up to now is 37.6 secs Computing kpt #: 109 total cpu time spent up to now is 37.9 secs Computing kpt #: 110 total cpu time spent up to now is 38.2 secs Computing kpt #: 111 total cpu time spent up to now is 38.5 secs Computing kpt #: 112 total cpu time spent up to now is 38.8 secs Computing kpt #: 113 total cpu time spent up to now is 39.1 secs Computing kpt #: 114 total cpu time spent up to now is 39.4 secs Computing kpt #: 115 total cpu time spent up to now is 39.7 secs Computing kpt #: 116 total cpu time spent up to now is 40.0 secs Computing kpt #: 117 total cpu time spent up to now is 40.3 secs Computing kpt #: 118 total cpu time spent up to now is 40.6 secs Computing kpt #: 119 total cpu time spent up to now is 40.9 secs Computing kpt #: 120 total cpu time spent up to now is 41.2 secs Computing kpt #: 121 total cpu time spent up to now is 41.5 secs Computing kpt #: 122 total cpu time spent up to now is 41.8 secs Computing kpt #: 123 total cpu time spent up to now is 42.1 secs Computing kpt #: 124 total cpu time spent up to now is 42.4 secs Computing kpt #: 125 total cpu time spent up to now is 42.7 secs Computing kpt #: 126 total cpu time spent up to now is 43.0 secs Computing kpt #: 127 total cpu time spent up to now is 43.3 secs Computing kpt #: 128 total cpu time spent up to now is 43.6 secs Computing kpt #: 129 total cpu time spent up to now is 43.9 secs Computing kpt #: 130 total cpu time spent up to now is 44.2 secs Computing kpt #: 131 total cpu time spent up to now is 44.4 secs Computing kpt #: 132 total cpu time spent up to now is 44.7 secs Computing kpt #: 133 total cpu time spent up to now is 45.0 secs Computing kpt #: 134 total cpu time spent up to now is 45.3 secs Computing kpt #: 135 total cpu time spent up to now is 45.6 secs Computing kpt #: 136 total cpu time spent up to now is 45.8 secs Computing kpt #: 137 total cpu time spent up to now is 46.1 secs Computing kpt #: 138 total cpu time spent up to now is 46.4 secs Computing kpt #: 139 total cpu time spent up to now is 46.7 secs Computing kpt #: 140 total cpu time spent up to now is 47.0 secs Computing kpt #: 141 total cpu time spent up to now is 47.2 secs Computing kpt #: 142 total cpu time spent up to now is 47.5 secs Computing kpt #: 143 total cpu time spent up to now is 47.8 secs Computing kpt #: 144 total cpu time spent up to now is 48.0 secs Computing kpt #: 145 total cpu time spent up to now is 48.3 secs Computing kpt #: 146 total cpu time spent up to now is 48.6 secs Computing kpt #: 147 total cpu time spent up to now is 48.9 secs Computing kpt #: 148 total cpu time spent up to now is 49.1 secs Computing kpt #: 149 total cpu time spent up to now is 49.4 secs Computing kpt #: 150 total cpu time spent up to now is 49.7 secs Computing kpt #: 151 total cpu time spent up to now is 50.0 secs Computing kpt #: 152 total cpu time spent up to now is 50.2 secs Computing kpt #: 153 total cpu time spent up to now is 50.5 secs Computing kpt #: 154 total cpu time spent up to now is 50.8 secs Computing kpt #: 155 total cpu time spent up to now is 51.1 secs Computing kpt #: 156 total cpu time spent up to now is 51.4 secs Computing kpt #: 157 total cpu time spent up to now is 51.7 secs Computing kpt #: 158 total cpu time spent up to now is 52.0 secs Computing kpt #: 159 total cpu time spent up to now is 52.4 secs Computing kpt #: 160 total cpu time spent up to now is 52.7 secs Computing kpt #: 161 total cpu time spent up to now is 53.0 secs Computing kpt #: 162 total cpu time spent up to now is 53.3 secs Computing kpt #: 163 total cpu time spent up to now is 53.6 secs Computing kpt #: 164 total cpu time spent up to now is 53.9 secs Computing kpt #: 165 total cpu time spent up to now is 54.2 secs Computing kpt #: 166 total cpu time spent up to now is 54.5 secs Computing kpt #: 167 total cpu time spent up to now is 54.8 secs Computing kpt #: 168 total cpu time spent up to now is 55.0 secs Computing kpt #: 169 total cpu time spent up to now is 55.4 secs Computing kpt #: 170 total cpu time spent up to now is 55.7 secs Computing kpt #: 171 total cpu time spent up to now is 56.0 secs Computing kpt #: 172 total cpu time spent up to now is 56.3 secs Computing kpt #: 173 total cpu time spent up to now is 56.6 secs Computing kpt #: 174 total cpu time spent up to now is 56.9 secs Computing kpt #: 175 total cpu time spent up to now is 57.1 secs Computing kpt #: 176 total cpu time spent up to now is 57.4 secs Computing kpt #: 177 total cpu time spent up to now is 57.7 secs Computing kpt #: 178 total cpu time spent up to now is 58.0 secs Computing kpt #: 179 total cpu time spent up to now is 58.3 secs Computing kpt #: 180 total cpu time spent up to now is 58.5 secs Computing kpt #: 181 total cpu time spent up to now is 58.8 secs Computing kpt #: 182 total cpu time spent up to now is 59.1 secs Computing kpt #: 183 total cpu time spent up to now is 59.4 secs Computing kpt #: 184 total cpu time spent up to now is 59.7 secs Computing kpt #: 185 total cpu time spent up to now is 59.9 secs Computing kpt #: 186 total cpu time spent up to now is 60.2 secs Computing kpt #: 187 total cpu time spent up to now is 60.5 secs Computing kpt #: 188 total cpu time spent up to now is 60.8 secs Computing kpt #: 189 total cpu time spent up to now is 61.1 secs Computing kpt #: 190 total cpu time spent up to now is 61.3 secs Computing kpt #: 191 total cpu time spent up to now is 61.6 secs Computing kpt #: 192 total cpu time spent up to now is 61.9 secs Computing kpt #: 193 total cpu time spent up to now is 62.3 secs Computing kpt #: 194 total cpu time spent up to now is 62.6 secs Computing kpt #: 195 total cpu time spent up to now is 63.0 secs Computing kpt #: 196 total cpu time spent up to now is 63.3 secs Computing kpt #: 197 total cpu time spent up to now is 63.7 secs Computing kpt #: 198 total cpu time spent up to now is 64.0 secs Computing kpt #: 199 total cpu time spent up to now is 64.4 secs Computing kpt #: 200 total cpu time spent up to now is 64.7 secs Computing kpt #: 201 total cpu time spent up to now is 65.1 secs Computing kpt #: 202 total cpu time spent up to now is 65.4 secs Computing kpt #: 203 total cpu time spent up to now is 65.8 secs Computing kpt #: 204 total cpu time spent up to now is 66.2 secs Computing kpt #: 205 total cpu time spent up to now is 66.5 secs Computing kpt #: 206 total cpu time spent up to now is 66.8 secs Computing kpt #: 207 total cpu time spent up to now is 67.2 secs Computing kpt #: 208 total cpu time spent up to now is 67.5 secs Computing kpt #: 209 total cpu time spent up to now is 67.9 secs Computing kpt #: 210 total cpu time spent up to now is 68.2 secs Computing kpt #: 211 total cpu time spent up to now is 68.5 secs Computing kpt #: 212 total cpu time spent up to now is 68.9 secs Computing kpt #: 213 total cpu time spent up to now is 69.2 secs Computing kpt #: 214 total cpu time spent up to now is 69.6 secs Computing kpt #: 215 total cpu time spent up to now is 69.9 secs Computing kpt #: 216 total cpu time spent up to now is 70.2 secs Computing kpt #: 217 total cpu time spent up to now is 70.5 secs Computing kpt #: 218 total cpu time spent up to now is 70.8 secs Computing kpt #: 219 total cpu time spent up to now is 71.1 secs Computing kpt #: 220 total cpu time spent up to now is 71.4 secs Computing kpt #: 221 total cpu time spent up to now is 71.7 secs Computing kpt #: 222 total cpu time spent up to now is 72.0 secs Computing kpt #: 223 total cpu time spent up to now is 72.3 secs Computing kpt #: 224 total cpu time spent up to now is 72.6 secs Computing kpt #: 225 total cpu time spent up to now is 73.0 secs Computing kpt #: 226 total cpu time spent up to now is 73.2 secs Computing kpt #: 227 total cpu time spent up to now is 73.5 secs Computing kpt #: 228 total cpu time spent up to now is 73.8 secs Computing kpt #: 229 total cpu time spent up to now is 74.1 secs Computing kpt #: 230 total cpu time spent up to now is 74.4 secs Computing kpt #: 231 total cpu time spent up to now is 74.7 secs Computing kpt #: 232 total cpu time spent up to now is 75.0 secs Computing kpt #: 233 total cpu time spent up to now is 75.3 secs Computing kpt #: 234 total cpu time spent up to now is 75.6 secs Computing kpt #: 235 total cpu time spent up to now is 75.9 secs Computing kpt #: 236 total cpu time spent up to now is 76.2 secs Computing kpt #: 237 total cpu time spent up to now is 76.5 secs Computing kpt #: 238 total cpu time spent up to now is 76.9 secs Computing kpt #: 239 total cpu time spent up to now is 77.2 secs Computing kpt #: 240 total cpu time spent up to now is 77.6 secs Computing kpt #: 241 total cpu time spent up to now is 77.9 secs Computing kpt #: 242 total cpu time spent up to now is 78.2 secs Computing kpt #: 243 total cpu time spent up to now is 78.5 secs Computing kpt #: 244 total cpu time spent up to now is 78.7 secs Computing kpt #: 245 total cpu time spent up to now is 79.0 secs Computing kpt #: 246 total cpu time spent up to now is 79.3 secs Computing kpt #: 247 total cpu time spent up to now is 79.6 secs Computing kpt #: 248 total cpu time spent up to now is 79.8 secs Computing kpt #: 249 total cpu time spent up to now is 80.1 secs Computing kpt #: 250 total cpu time spent up to now is 80.4 secs Computing kpt #: 251 total cpu time spent up to now is 80.6 secs Computing kpt #: 252 total cpu time spent up to now is 80.9 secs Computing kpt #: 253 total cpu time spent up to now is 81.2 secs Computing kpt #: 254 total cpu time spent up to now is 81.5 secs Computing kpt #: 255 total cpu time spent up to now is 81.8 secs Computing kpt #: 256 total cpu time spent up to now is 82.1 secs Computing kpt #: 257 total cpu time spent up to now is 82.4 secs Computing kpt #: 258 total cpu time spent up to now is 82.7 secs Computing kpt #: 259 total cpu time spent up to now is 83.0 secs Computing kpt #: 260 total cpu time spent up to now is 83.3 secs Computing kpt #: 261 total cpu time spent up to now is 83.6 secs Computing kpt #: 262 total cpu time spent up to now is 83.9 secs Computing kpt #: 263 total cpu time spent up to now is 84.2 secs Computing kpt #: 264 total cpu time spent up to now is 84.5 secs Computing kpt #: 265 total cpu time spent up to now is 84.8 secs Computing kpt #: 266 total cpu time spent up to now is 85.1 secs Computing kpt #: 267 total cpu time spent up to now is 85.4 secs Computing kpt #: 268 total cpu time spent up to now is 85.7 secs Computing kpt #: 269 total cpu time spent up to now is 86.0 secs Computing kpt #: 270 total cpu time spent up to now is 86.2 secs Computing kpt #: 271 total cpu time spent up to now is 86.5 secs Computing kpt #: 272 total cpu time spent up to now is 86.8 secs Computing kpt #: 273 total cpu time spent up to now is 87.1 secs Computing kpt #: 274 total cpu time spent up to now is 87.4 secs Computing kpt #: 275 total cpu time spent up to now is 87.7 secs Computing kpt #: 276 total cpu time spent up to now is 88.0 secs Computing kpt #: 277 total cpu time spent up to now is 88.4 secs Computing kpt #: 278 total cpu time spent up to now is 88.7 secs Computing kpt #: 279 total cpu time spent up to now is 89.0 secs Computing kpt #: 280 total cpu time spent up to now is 89.3 secs Computing kpt #: 281 total cpu time spent up to now is 89.6 secs Computing kpt #: 282 total cpu time spent up to now is 90.0 secs Computing kpt #: 283 total cpu time spent up to now is 90.3 secs Computing kpt #: 284 total cpu time spent up to now is 90.6 secs Computing kpt #: 285 total cpu time spent up to now is 91.0 secs Computing kpt #: 286 total cpu time spent up to now is 91.3 secs Computing kpt #: 287 total cpu time spent up to now is 91.6 secs Computing kpt #: 288 total cpu time spent up to now is 92.0 secs Computing kpt #: 289 total cpu time spent up to now is 92.4 secs Computing kpt #: 290 total cpu time spent up to now is 92.7 secs Computing kpt #: 291 total cpu time spent up to now is 93.1 secs Computing kpt #: 292 total cpu time spent up to now is 93.4 secs Computing kpt #: 293 total cpu time spent up to now is 93.7 secs Computing kpt #: 294 total cpu time spent up to now is 94.0 secs Computing kpt #: 295 total cpu time spent up to now is 94.3 secs Computing kpt #: 296 total cpu time spent up to now is 94.6 secs Computing kpt #: 297 total cpu time spent up to now is 94.9 secs Computing kpt #: 298 total cpu time spent up to now is 95.2 secs Computing kpt #: 299 total cpu time spent up to now is 95.5 secs Computing kpt #: 300 total cpu time spent up to now is 95.8 secs Computing kpt #: 301 total cpu time spent up to now is 96.1 secs Computing kpt #: 302 total cpu time spent up to now is 96.4 secs Computing kpt #: 303 total cpu time spent up to now is 96.7 secs Computing kpt #: 304 total cpu time spent up to now is 97.0 secs Computing kpt #: 305 total cpu time spent up to now is 97.3 secs Computing kpt #: 306 total cpu time spent up to now is 97.6 secs Computing kpt #: 307 total cpu time spent up to now is 97.9 secs Computing kpt #: 308 total cpu time spent up to now is 98.2 secs Computing kpt #: 309 total cpu time spent up to now is 98.5 secs Computing kpt #: 310 total cpu time spent up to now is 98.8 secs Computing kpt #: 311 total cpu time spent up to now is 99.0 secs Computing kpt #: 312 total cpu time spent up to now is 99.3 secs Computing kpt #: 313 total cpu time spent up to now is 99.6 secs Computing kpt #: 314 total cpu time spent up to now is 99.9 secs Computing kpt #: 315 total cpu time spent up to now is 100.2 secs Computing kpt #: 316 total cpu time spent up to now is 100.4 secs Computing kpt #: 317 total cpu time spent up to now is 100.7 secs Computing kpt #: 318 total cpu time spent up to now is 101.0 secs Computing kpt #: 319 total cpu time spent up to now is 101.3 secs Computing kpt #: 320 total cpu time spent up to now is 101.6 secs Computing kpt #: 321 total cpu time spent up to now is 101.8 secs Computing kpt #: 322 total cpu time spent up to now is 102.1 secs Computing kpt #: 323 total cpu time spent up to now is 102.4 secs Computing kpt #: 324 total cpu time spent up to now is 102.6 secs Computing kpt #: 325 total cpu time spent up to now is 102.9 secs Computing kpt #: 326 total cpu time spent up to now is 103.2 secs Computing kpt #: 327 total cpu time spent up to now is 103.4 secs Computing kpt #: 328 total cpu time spent up to now is 103.7 secs Computing kpt #: 329 total cpu time spent up to now is 104.0 secs Computing kpt #: 330 total cpu time spent up to now is 104.2 secs Computing kpt #: 331 total cpu time spent up to now is 104.5 secs Computing kpt #: 332 total cpu time spent up to now is 104.8 secs Computing kpt #: 333 total cpu time spent up to now is 105.0 secs Computing kpt #: 334 total cpu time spent up to now is 105.3 secs Computing kpt #: 335 total cpu time spent up to now is 105.6 secs Computing kpt #: 336 total cpu time spent up to now is 105.9 secs Computing kpt #: 337 total cpu time spent up to now is 106.1 secs Computing kpt #: 338 total cpu time spent up to now is 106.4 secs Computing kpt #: 339 total cpu time spent up to now is 106.7 secs Computing kpt #: 340 total cpu time spent up to now is 106.9 secs Computing kpt #: 341 total cpu time spent up to now is 107.2 secs Computing kpt #: 342 total cpu time spent up to now is 107.5 secs Computing kpt #: 343 total cpu time spent up to now is 107.8 secs Computing kpt #: 344 total cpu time spent up to now is 108.1 secs Computing kpt #: 345 total cpu time spent up to now is 108.4 secs Computing kpt #: 346 total cpu time spent up to now is 108.7 secs Computing kpt #: 347 total cpu time spent up to now is 109.0 secs Computing kpt #: 348 total cpu time spent up to now is 109.4 secs Computing kpt #: 349 total cpu time spent up to now is 109.7 secs Computing kpt #: 350 total cpu time spent up to now is 110.0 secs Computing kpt #: 351 total cpu time spent up to now is 110.3 secs Computing kpt #: 352 total cpu time spent up to now is 110.6 secs Computing kpt #: 353 total cpu time spent up to now is 110.9 secs Computing kpt #: 354 total cpu time spent up to now is 111.2 secs Computing kpt #: 355 total cpu time spent up to now is 111.5 secs Computing kpt #: 356 total cpu time spent up to now is 111.8 secs Computing kpt #: 357 total cpu time spent up to now is 112.1 secs Computing kpt #: 358 total cpu time spent up to now is 112.4 secs Computing kpt #: 359 total cpu time spent up to now is 112.7 secs Computing kpt #: 360 total cpu time spent up to now is 113.0 secs Computing kpt #: 361 total cpu time spent up to now is 113.3 secs Computing kpt #: 362 total cpu time spent up to now is 113.6 secs Computing kpt #: 363 total cpu time spent up to now is 113.8 secs Computing kpt #: 364 total cpu time spent up to now is 114.1 secs Computing kpt #: 365 total cpu time spent up to now is 114.4 secs Computing kpt #: 366 total cpu time spent up to now is 114.7 secs Computing kpt #: 367 total cpu time spent up to now is 115.0 secs Computing kpt #: 368 total cpu time spent up to now is 115.3 secs Computing kpt #: 369 total cpu time spent up to now is 115.6 secs Computing kpt #: 370 total cpu time spent up to now is 116.0 secs Computing kpt #: 371 total cpu time spent up to now is 116.3 secs Computing kpt #: 372 total cpu time spent up to now is 116.6 secs Computing kpt #: 373 total cpu time spent up to now is 116.9 secs Computing kpt #: 374 total cpu time spent up to now is 117.2 secs Computing kpt #: 375 total cpu time spent up to now is 117.5 secs Computing kpt #: 376 total cpu time spent up to now is 117.8 secs Computing kpt #: 377 total cpu time spent up to now is 118.1 secs Computing kpt #: 378 total cpu time spent up to now is 118.4 secs Computing kpt #: 379 total cpu time spent up to now is 118.7 secs Computing kpt #: 380 total cpu time spent up to now is 119.0 secs Computing kpt #: 381 total cpu time spent up to now is 119.3 secs Computing kpt #: 382 total cpu time spent up to now is 119.6 secs Computing kpt #: 383 total cpu time spent up to now is 119.9 secs Computing kpt #: 384 total cpu time spent up to now is 120.2 secs Computing kpt #: 385 total cpu time spent up to now is 120.5 secs Computing kpt #: 386 total cpu time spent up to now is 120.8 secs Computing kpt #: 387 total cpu time spent up to now is 121.2 secs Computing kpt #: 388 total cpu time spent up to now is 121.5 secs Computing kpt #: 389 total cpu time spent up to now is 121.8 secs Computing kpt #: 390 total cpu time spent up to now is 122.0 secs Computing kpt #: 391 total cpu time spent up to now is 122.3 secs Computing kpt #: 392 total cpu time spent up to now is 122.6 secs Computing kpt #: 393 total cpu time spent up to now is 122.9 secs Computing kpt #: 394 total cpu time spent up to now is 123.2 secs Computing kpt #: 395 total cpu time spent up to now is 123.5 secs Computing kpt #: 396 total cpu time spent up to now is 123.8 secs Computing kpt #: 397 total cpu time spent up to now is 124.1 secs Computing kpt #: 398 total cpu time spent up to now is 124.3 secs Computing kpt #: 399 total cpu time spent up to now is 124.6 secs Computing kpt #: 400 total cpu time spent up to now is 124.9 secs Computing kpt #: 401 total cpu time spent up to now is 125.2 secs Computing kpt #: 402 total cpu time spent up to now is 125.5 secs Computing kpt #: 403 total cpu time spent up to now is 125.7 secs Computing kpt #: 404 total cpu time spent up to now is 126.0 secs Computing kpt #: 405 total cpu time spent up to now is 126.3 secs Computing kpt #: 406 total cpu time spent up to now is 126.6 secs ethr = 5.00E-08, avg # of iterations = 18.7 total cpu time spent up to now is 126.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3861 PWs) bands (ev): -12.1383 -12.1383 -9.5151 -9.5151 -8.0837 -8.0837 -3.2697 -3.2697 -2.6943 -2.6943 -1.1615 -1.1615 1.0018 1.0018 1.7181 1.7181 2.1260 2.1260 2.4549 2.4549 5.2864 5.2864 7.0947 7.0947 7.5826 7.5826 8.2786 8.2786 k = 0.0114-0.0164 0.0122 ( 3865 PWs) bands (ev): -12.1380 -12.1379 -9.5149 -9.5149 -8.0837 -8.0836 -3.2712 -3.2703 -2.6948 -2.6942 -1.1625 -1.1611 1.0004 1.0029 1.7051 1.7289 2.1197 2.1284 2.4412 2.4655 5.2851 5.2880 7.0929 7.0948 7.5849 7.5876 8.2815 8.2827 k = 0.0227-0.0327 0.0245 ( 3873 PWs) bands (ev): -12.1371 -12.1369 -9.5142 -9.5141 -8.0836 -8.0834 -3.2748 -3.2731 -2.6955 -2.6943 -1.1641 -1.1613 0.9988 1.0037 1.6901 1.7375 2.1094 2.1267 2.4246 2.4731 5.2841 5.2898 7.0895 7.0933 7.5943 7.5999 8.2914 8.2937 k = 0.0341-0.0491 0.0367 ( 3869 PWs) bands (ev): -12.1354 -12.1351 -9.5129 -9.5127 -8.0832 -8.0831 -3.2805 -3.2779 -2.6964 -2.6947 -1.1662 -1.1620 0.9969 1.0040 1.6731 1.7438 2.0954 2.1209 2.4053 2.4777 5.2836 5.2919 7.0847 7.0902 7.6108 7.6193 8.3081 8.3115 k = 0.0455-0.0654 0.0489 ( 3865 PWs) bands (ev): -12.1331 -12.1327 -9.5112 -9.5109 -8.0828 -8.0826 -3.2883 -3.2847 -2.6976 -2.6953 -1.1688 -1.1632 0.9948 1.0037 1.6543 1.7476 2.0779 2.1110 2.3835 2.4792 5.2835 5.2943 7.0784 7.0853 7.6343 7.6457 8.3314 8.3358 k = 0.0568-0.0818 0.0612 ( 3873 PWs) bands (ev): -12.1302 -12.1297 -9.5089 -9.5086 -8.0823 -8.0820 -3.2981 -3.2937 -2.6990 -2.6962 -1.1719 -1.1650 0.9925 1.0028 1.6338 1.7489 2.0570 2.0972 2.3594 2.4778 5.2838 5.2968 7.0709 7.0789 7.6647 7.6791 8.3611 8.3663 k = 0.0682-0.0982 0.0734 ( 3865 PWs) bands (ev): -12.1266 -12.1260 -9.5062 -9.5058 -8.0816 -8.0813 -3.3098 -3.3045 -2.7006 -2.6972 -1.1756 -1.1674 0.9900 1.0012 1.6118 1.7476 2.0331 2.0795 2.3335 2.4736 5.2847 5.2994 7.0621 7.0709 7.7019 7.7192 8.3966 8.4026 k = 0.0795-0.1145 0.0856 ( 3861 PWs) bands (ev): -12.1224 -12.1217 -9.5029 -9.5025 -8.0808 -8.0804 -3.3235 -3.3174 -2.7024 -2.6985 -1.1797 -1.1703 0.9873 0.9986 1.5883 1.7435 2.0065 2.0581 2.3062 2.4667 5.2861 5.3022 7.0522 7.0615 7.7457 7.7658 8.4376 8.4442 k = 0.0909-0.1309 0.0979 ( 3861 PWs) bands (ev): -12.1176 -12.1168 -9.4992 -9.4987 -8.0799 -8.0794 -3.3390 -3.3321 -2.7043 -2.6999 -1.1844 -1.1737 0.9843 0.9950 1.5636 1.7365 1.9774 2.0333 2.2777 2.4573 5.2880 5.3052 7.0412 7.0509 7.7960 7.8186 8.4834 8.4905 k = 0.1023-0.1473 0.1101 ( 3861 PWs) bands (ev): -12.1121 -12.1112 -9.4951 -9.4945 -8.0789 -8.0784 -3.3563 -3.3486 -2.7063 -2.7014 -1.1894 -1.1776 0.9811 0.9902 1.5378 1.7265 1.9462 2.0051 2.2488 2.4456 5.2905 5.3084 7.0292 7.0390 7.8526 7.8776 8.5333 8.5406 k = 0.1136-0.1636 0.1223 ( 3857 PWs) bands (ev): -12.1061 -12.1052 -9.4905 -9.4899 -8.0778 -8.0772 -3.3753 -3.3668 -2.7084 -2.7030 -1.1949 -1.1819 0.9774 0.9840 1.5111 1.7135 1.9133 1.9738 2.2197 2.4319 5.2936 5.3118 7.0162 7.0261 7.9153 7.9423 8.5864 8.5939 k = 0.1250-0.1800 0.1346 ( 3849 PWs) bands (ev): -12.0996 -12.0986 -9.4855 -9.4849 -8.0765 -8.0760 -3.3960 -3.3866 -2.7104 -2.7047 -1.2008 -1.1868 0.9734 0.9763 1.4836 1.6973 1.8790 1.9397 2.1911 2.4163 5.2973 5.3154 7.0025 7.0122 7.9839 8.0125 8.6417 8.6492 k = 0.1364-0.1963 0.1468 ( 3851 PWs) bands (ev): -12.0926 -12.0915 -9.4802 -9.4794 -8.0753 -8.0746 -3.4181 -3.4080 -2.7125 -2.7063 -1.2070 -1.1920 0.9669 0.9689 1.4555 1.6779 1.8436 1.9031 2.1632 2.3991 5.3016 5.3192 6.9880 6.9975 8.0581 8.0879 8.6982 8.7055 k = 0.1477-0.2127 0.1590 ( 3855 PWs) bands (ev): -12.0851 -12.0839 -9.4744 -9.4737 -8.0739 -8.0732 -3.4416 -3.4309 -2.7144 -2.7079 -1.2136 -1.1977 0.9558 0.9637 1.4270 1.6554 1.8075 1.8643 2.1365 2.3804 5.3065 5.3234 6.9728 6.9821 8.1378 8.1683 8.7544 8.7615 k = 0.1591-0.2291 0.1713 ( 3851 PWs) bands (ev): -12.0771 -12.0759 -9.4684 -9.4676 -8.0724 -8.0717 -3.4664 -3.4550 -2.7163 -2.7094 -1.2204 -1.2037 0.9428 0.9579 1.3981 1.6299 1.7710 1.8236 2.1112 2.3606 5.3120 5.3279 6.9571 6.9661 8.2226 8.2534 8.8091 8.8158 k = 0.1705-0.2454 0.1835 ( 3853 PWs) bands (ev): -12.0687 -12.0674 -9.4620 -9.4612 -8.0709 -8.0702 -3.4924 -3.4804 -2.7180 -2.7108 -1.2276 -1.2101 0.9278 0.9512 1.3690 1.6016 1.7345 1.7814 2.0874 2.3397 5.3181 5.3328 6.9409 6.9496 8.3123 8.3428 8.8607 8.8670 k = 0.1818-0.2618 0.1957 ( 3853 PWs) bands (ev): -12.0600 -12.0586 -9.4554 -9.4545 -8.0693 -8.0686 -3.5194 -3.5069 -2.7194 -2.7120 -1.2349 -1.2167 0.9109 0.9437 1.3398 1.5708 1.6983 1.7381 2.0651 2.3181 5.3248 5.3381 6.9244 6.9327 8.4065 8.4361 8.9076 8.9134 k = 0.1932-0.2782 0.2080 ( 3857 PWs) bands (ev): -12.0509 -12.0495 -9.4485 -9.4476 -8.0677 -8.0669 -3.5473 -3.5343 -2.7207 -2.7131 -1.2425 -1.2237 0.8922 0.9352 1.3103 1.5379 1.6628 1.6940 2.0444 2.2958 5.3321 5.3439 6.9075 6.9154 8.5048 8.5329 8.9483 8.9536 k = 0.2045-0.2945 0.2202 ( 3855 PWs) bands (ev): -12.0415 -12.0401 -9.4414 -9.4405 -8.0661 -8.0652 -3.5760 -3.5625 -2.7216 -2.7138 -1.2502 -1.2309 0.8716 0.9255 1.2807 1.5031 1.6281 1.6496 2.0251 2.2730 5.3399 5.3502 6.8904 6.8980 8.6068 8.6326 8.9816 8.9864 k = 0.2159-0.3109 0.2325 ( 3855 PWs) bands (ev): -12.0319 -12.0304 -9.4342 -9.4332 -8.0644 -8.0635 -3.6053 -3.5914 -2.7223 -2.7144 -1.2580 -1.2383 0.8493 0.9146 1.2509 1.4669 1.5945 1.6053 2.0071 2.2500 5.3484 5.3569 6.8732 6.8804 8.7116 8.7339 9.0065 9.0109 k = 0.2273-0.3272 0.2447 ( 3857 PWs) bands (ev): -12.0221 -12.0206 -9.4268 -9.4258 -8.0627 -8.0618 -3.6350 -3.6209 -2.7226 -2.7146 -1.2658 -1.2458 0.8256 0.9023 1.2209 1.4296 1.5616 1.5622 1.9904 2.2268 5.3573 5.3641 6.8559 6.8628 8.8178 8.8346 9.0227 9.0267 k = 0.2386-0.3436 0.2569 ( 3855 PWs) bands (ev): -12.0121 -12.0106 -9.4193 -9.4183 -8.0609 -8.0601 -3.6651 -3.6507 -2.7226 -2.7145 -1.2737 -1.2535 0.8008 0.8885 1.1906 1.3916 1.5188 1.5314 1.9747 2.2036 5.3667 5.3719 6.8387 6.8453 8.9209 8.9285 9.0306 9.0341 k = 0.2500-0.3600 0.2692 ( 3853 PWs) bands (ev): -12.0021 -12.0005 -9.4117 -9.4107 -8.0592 -8.0583 -3.6953 -3.6808 -2.7223 -2.7141 -1.2816 -1.2612 0.7750 0.8732 1.1602 1.3529 1.4775 1.5020 1.9601 2.1805 5.3766 5.3800 6.8216 6.8279 8.9971 9.0030 9.0323 9.0356 k = 0.2614-0.3763 0.2814 ( 3857 PWs) bands (ev): -11.9919 -11.9903 -9.4041 -9.4031 -8.0575 -8.0566 -3.7256 -3.7110 -2.7216 -2.7134 -1.2895 -1.2690 0.7485 0.8562 1.1297 1.3140 1.4381 1.4741 1.9463 2.1577 5.3868 5.3887 6.8047 6.8107 9.0127 9.0190 9.0332 9.0408 k = 0.2727-0.3927 0.2936 ( 3857 PWs) bands (ev): -11.9818 -11.9802 -9.3965 -9.3955 -8.0558 -8.0549 -3.7557 -3.7412 -2.7205 -2.7124 -1.2972 -1.2768 0.7217 0.8377 1.0991 1.2748 1.4010 1.4477 1.9334 2.1352 5.3973 5.3977 6.7880 6.7938 9.0012 9.0061 9.0220 9.0280 k = 0.2841-0.4090 0.3059 ( 3853 PWs) bands (ev): -11.9717 -11.9701 -9.3889 -9.3880 -8.0541 -8.0532 -3.7854 -3.7711 -2.7191 -2.7111 -1.3048 -1.2846 0.6948 0.8175 1.0688 1.2357 1.3664 1.4227 1.9213 2.1130 5.4070 5.4081 6.7718 6.7772 8.9823 8.9869 9.0023 9.0065 k = 0.2955-0.4254 0.3181 ( 3863 PWs) bands (ev): -11.9618 -11.9602 -9.3815 -9.3805 -8.0524 -8.0515 -3.8148 -3.8006 -2.7174 -2.7095 -1.3123 -1.2923 0.6681 0.7959 1.0387 1.1968 1.3346 1.3990 1.9099 2.0914 5.4166 5.4190 6.7559 6.7610 8.9591 8.9636 8.9807 8.9840 k = 0.3068-0.4418 0.3303 ( 3857 PWs) bands (ev): -11.9519 -11.9504 -9.3742 -9.3732 -8.0508 -8.0499 -3.8435 -3.8296 -2.7154 -2.7076 -1.3195 -1.2999 0.6418 0.7729 1.0093 1.1583 1.3056 1.3764 1.8993 2.0704 5.4265 5.4299 6.7405 6.7454 8.9331 8.9375 8.9599 8.9627 k = 0.3182-0.4581 0.3426 ( 3857 PWs) bands (ev): -11.9423 -11.9408 -9.3670 -9.3661 -8.0492 -8.0483 -3.8715 -3.8579 -2.7131 -2.7055 -1.3265 -1.3073 0.6163 0.7487 0.9805 1.1205 1.2794 1.3550 1.8894 2.0500 5.4364 5.4409 6.7256 6.7302 8.9053 8.9096 8.9408 8.9435 k = 0.3295-0.4745 0.3548 ( 3864 PWs) bands (ev): -11.9329 -11.9315 -9.3601 -9.3591 -8.0477 -8.0468 -3.8985 -3.8854 -2.7105 -2.7032 -1.3331 -1.3146 0.5916 0.7237 0.9527 1.0836 1.2560 1.3346 1.8802 2.0303 5.4464 5.4517 6.7113 6.7157 8.8765 8.8807 8.9238 8.9267 k = 0.3409-0.4909 0.3670 ( 3864 PWs) bands (ev): -11.9239 -11.9225 -9.3533 -9.3525 -8.0462 -8.0454 -3.9245 -3.9119 -2.7078 -2.7007 -1.3395 -1.3216 0.5680 0.6982 0.9261 1.0478 1.2352 1.3152 1.8718 2.0113 5.4564 5.4623 6.6977 6.7019 8.8476 8.8516 8.9091 8.9123 k = 0.3523-0.5072 0.3793 ( 3864 PWs) bands (ev): -11.9152 -11.9138 -9.3469 -9.3461 -8.0448 -8.0440 -3.9494 -3.9374 -2.7049 -2.6982 -1.3455 -1.3284 0.5457 0.6723 0.9007 1.0134 1.2169 1.2966 1.8641 1.9932 5.4662 5.4726 6.6848 6.6887 8.8190 8.8228 8.8968 8.9004 k = 0.3636-0.5236 0.3915 ( 3864 PWs) bands (ev): -11.9069 -11.9056 -9.3408 -9.3400 -8.0435 -8.0427 -3.9729 -3.9615 -2.7019 -2.6955 -1.3511 -1.3349 0.5248 0.6465 0.8769 0.9806 1.2008 1.2790 1.8573 1.9759 5.4757 5.4824 6.6727 6.6763 8.7913 8.7949 8.8867 8.8909 k = 0.3750-0.5399 0.4037 ( 3872 PWs) bands (ev): -11.8991 -11.8979 -9.3350 -9.3343 -8.0422 -8.0415 -3.9949 -3.9843 -2.6989 -2.6928 -1.3563 -1.3410 0.5056 0.6211 0.8548 0.9495 1.1868 1.2623 1.8512 1.9595 5.4850 5.4918 6.6614 6.6648 8.7648 8.7682 8.8789 8.8838 k = 0.3864-0.5563 0.4160 ( 3876 PWs) bands (ev): -11.8918 -11.8907 -9.3296 -9.3290 -8.0411 -8.0404 -4.0155 -4.0056 -2.6958 -2.6902 -1.3611 -1.3469 0.4882 0.5963 0.8345 0.9203 1.1748 1.2465 1.8460 1.9440 5.4938 5.5006 6.6509 6.6540 8.7399 8.7431 8.8733 8.8788 k = 0.3977-0.5727 0.4282 ( 3876 PWs) bands (ev): -11.8851 -11.8840 -9.3247 -9.3240 -8.0400 -8.0394 -4.0343 -4.0253 -2.6928 -2.6876 -1.3654 -1.3523 0.4727 0.5724 0.8162 0.8931 1.1647 1.2315 1.8416 1.9295 5.5021 5.5087 6.6414 6.6442 8.7169 8.7197 8.8697 8.8760 k = 0.4091-0.5890 0.4404 ( 3888 PWs) bands (ev): -11.8789 -11.8779 -9.3201 -9.3196 -8.0390 -8.0385 -4.0514 -4.0433 -2.6899 -2.6852 -1.3692 -1.3573 0.4591 0.5497 0.7999 0.8681 1.1563 1.2176 1.8381 1.9159 5.5098 5.5161 6.6327 6.6353 8.6958 8.6984 8.8680 8.8751 k = 0.4205-0.6054 0.4527 ( 3896 PWs) bands (ev): -11.8733 -11.8725 -9.3161 -9.3156 -8.0381 -8.0377 -4.0667 -4.0594 -2.6872 -2.6830 -1.3725 -1.3619 0.4477 0.5284 0.7858 0.8453 1.1496 1.2046 1.8355 1.9034 5.5169 5.5227 6.6250 6.6273 8.6770 8.6792 8.8681 8.8759 k = 0.4318-0.6218 0.4649 ( 3900 PWs) bands (ev): -11.8685 -11.8677 -9.3125 -9.3120 -8.0373 -8.0369 -4.0800 -4.0737 -2.6847 -2.6810 -1.3753 -1.3661 0.4385 0.5087 0.7739 0.8248 1.1445 1.1926 1.8338 1.8918 5.5232 5.5285 6.6183 6.6203 8.6604 8.6624 8.8699 8.8784 k = 0.4432-0.6381 0.4771 ( 3892 PWs) bands (ev): -11.8643 -11.8637 -9.3094 -9.3090 -8.0367 -8.0363 -4.0912 -4.0860 -2.6824 -2.6793 -1.3775 -1.3698 0.4315 0.4907 0.7644 0.8067 1.1409 1.1817 1.8330 1.8813 5.5288 5.5333 6.6127 6.6143 8.6463 8.6479 8.8731 8.8822 k = 0.4545-0.6545 0.4894 ( 3884 PWs) bands (ev): -11.8608 -11.8603 -9.3069 -9.3066 -8.0361 -8.0358 -4.1005 -4.0962 -2.6804 -2.6779 -1.3792 -1.3730 0.4269 0.4747 0.7573 0.7911 1.1389 1.1720 1.8333 1.8718 5.5335 5.5373 6.6080 6.6094 8.6347 8.6360 8.8776 8.8869 k = 0.4659-0.6708 0.5016 ( 3880 PWs) bands (ev): -11.8580 -11.8576 -9.3048 -9.3046 -8.0356 -8.0354 -4.1075 -4.1043 -2.6787 -2.6768 -1.3804 -1.3756 0.4246 0.4607 0.7526 0.7780 1.1383 1.1633 1.8345 1.8633 5.5374 5.5402 6.6044 6.6054 8.6256 8.6266 8.8831 8.8921 k = 0.4773-0.6872 0.5138 ( 3876 PWs) bands (ev): -11.8560 -11.8558 -9.3034 -9.3032 -8.0353 -8.0352 -4.1125 -4.1103 -2.6774 -2.6762 -1.3810 -1.3778 0.4247 0.4489 0.7505 0.7673 1.1391 1.1559 1.8367 1.8559 5.5403 5.5422 6.6019 6.6026 8.6191 8.6198 8.8891 8.8968 k = 0.4886-0.7036 0.5261 ( 3890 PWs) bands (ev): -11.8548 -11.8547 -9.3025 -9.3024 -8.0351 -8.0350 -4.1152 -4.1142 -2.6765 -2.6759 -1.3810 -1.3794 0.4272 0.4394 0.7508 0.7593 1.1413 1.1498 1.8400 1.8496 5.5422 5.5432 6.6005 6.6008 8.6153 8.6157 8.8948 8.8995 k = 0.5000-0.7199 0.5383 ( 3886 PWs) bands (ev): -11.8543 -11.8543 -9.3022 -9.3022 -8.0350 -8.0350 -4.1158 -4.1158 -2.6760 -2.6760 -1.3805 -1.3805 0.4321 0.4321 0.7538 0.7538 1.1449 1.1449 1.8443 1.8443 5.5432 5.5432 6.6001 6.6001 8.6142 8.6142 8.8988 8.8988 k = 0.5000-0.7199 0.5383 ( 3886 PWs) bands (ev): -11.8543 -11.8543 -9.3022 -9.3022 -8.0350 -8.0350 -4.1158 -4.1158 -2.6760 -2.6760 -1.3805 -1.3805 0.4321 0.4321 0.7538 0.7538 1.1449 1.1449 1.8443 1.8443 5.5432 5.5432 6.6001 6.6001 8.6142 8.6142 8.8988 8.8988 k = 0.5200-0.7110 0.5316 ( 3886 PWs) bands (ev): -11.8541 -11.8540 -9.3038 -9.3036 -8.0338 -8.0335 -4.1157 -4.1157 -2.6771 -2.6719 -1.3811 -1.3804 0.4276 0.4283 0.7550 0.7566 1.1318 1.1591 1.8358 1.8512 5.5330 5.5518 6.5941 6.5981 8.6174 8.6174 8.9002 8.9014 k = 0.5400-0.7021 0.5250 ( 3878 PWs) bands (ev): -11.8534 -11.8532 -9.3085 -9.3080 -8.0300 -8.0293 -4.1153 -4.1153 -2.6750 -2.6647 -1.3823 -1.3809 0.4150 0.4168 0.7600 0.7621 1.1207 1.1739 1.8258 1.8564 5.5213 5.5588 6.5799 6.5884 8.6272 8.6275 8.9058 8.9079 k = 0.5600-0.6932 0.5183 ( 3878 PWs) bands (ev): -11.8522 -11.8519 -9.3161 -9.3154 -8.0236 -8.0226 -4.1147 -4.1147 -2.6699 -2.6545 -1.3841 -1.3819 0.3959 0.3989 0.7677 0.7679 1.1127 1.1891 1.8146 1.8599 5.5082 5.5643 6.5582 6.5719 8.6438 8.6450 8.9155 8.9182 k = 0.5800-0.6843 0.5117 ( 3880 PWs) bands (ev): -11.8506 -11.8502 -9.3264 -9.3255 -8.0148 -8.0136 -4.1139 -4.1139 -2.6617 -2.6413 -1.3865 -1.3835 0.3718 0.3764 0.7716 0.7764 1.1089 1.2047 1.8023 1.8618 5.4940 5.5682 6.5297 6.5496 8.6676 8.6702 8.9291 8.9323 k = 0.6000-0.6754 0.5050 ( 3876 PWs) bands (ev): -11.8484 -11.8479 -9.3392 -9.3380 -8.0039 -8.0024 -4.1129 -4.1129 -2.6504 -2.6252 -1.3896 -1.3858 0.3442 0.3506 0.7708 0.7843 1.1104 1.2206 1.7893 1.8620 5.4789 5.5708 6.4956 6.5228 8.6982 8.7031 8.9466 8.9503 k = 0.6200-0.6665 0.4983 ( 3878 PWs) bands (ev): -11.8459 -11.8453 -9.3541 -9.3527 -7.9913 -7.9895 -4.1117 -4.1117 -2.6362 -2.6063 -1.3936 -1.3889 0.3145 0.3227 0.7642 0.7902 1.1176 1.2369 1.7758 1.8607 5.4633 5.5720 6.4574 6.4929 8.7351 8.7431 8.9679 8.9722 k = 0.6400-0.6576 0.4917 ( 3868 PWs) bands (ev): -11.8429 -11.8423 -9.3708 -9.3692 -7.9770 -7.9750 -4.1103 -4.1103 -2.6190 -2.5846 -1.3986 -1.3929 0.2835 0.2936 0.7517 0.7929 1.1301 1.2536 1.7622 1.8579 5.4473 5.5719 6.4167 6.4612 8.7774 8.7889 8.9930 8.9979 k = 0.6600-0.6487 0.4850 ( 3872 PWs) bands (ev): -11.8396 -11.8389 -9.3889 -9.3872 -7.9616 -7.9594 -4.1088 -4.1087 -2.5989 -2.5604 -1.4046 -1.3979 0.2521 0.2640 0.7338 0.7918 1.1470 1.2708 1.7490 1.8540 5.4312 5.5703 6.3751 6.4290 8.8234 8.8390 9.0217 9.0275 k = 0.6800-0.6397 0.4784 ( 3868 PWs) bands (ev): -11.8360 -11.8352 -9.4082 -9.4064 -7.9453 -7.9429 -4.1071 -4.1070 -2.5760 -2.5336 -1.4119 -1.4040 0.2207 0.2345 0.7117 0.7866 1.1669 1.2881 1.7364 1.8489 5.4151 5.5670 6.3342 6.3975 8.8717 8.8916 9.0541 9.0607 k = 0.7000-0.6308 0.4717 ( 3864 PWs) bands (ev): -11.8321 -11.8313 -9.4281 -9.4263 -7.9285 -7.9260 -4.1052 -4.1052 -2.5505 -2.5045 -1.4205 -1.4113 0.1898 0.2053 0.6865 0.7771 1.1887 1.3054 1.7249 1.8431 5.3991 5.5617 6.2957 6.3677 8.9204 8.9445 9.0900 9.0974 k = 0.7200-0.6219 0.4650 ( 3868 PWs) bands (ev): -11.8281 -11.8272 -9.4485 -9.4466 -7.9114 -7.9088 -4.1034 -4.1033 -2.5224 -2.4732 -1.4307 -1.4200 0.1599 0.1769 0.6595 0.7636 1.2113 1.3221 1.7149 1.8366 5.3833 5.5538 6.2611 6.3404 8.9674 8.9954 9.1291 9.1374 k = 0.7400-0.6130 0.4584 ( 3852 PWs) bands (ev): -11.8239 -11.8230 -9.4690 -9.4670 -7.8943 -7.8916 -4.1014 -4.1014 -2.4920 -2.4400 -1.4425 -1.4303 0.1311 0.1495 0.6314 0.7464 1.2339 1.3380 1.7067 1.8296 5.3679 5.5429 6.2316 6.3163 9.0110 9.0420 9.1713 9.1804 k = 0.7600-0.6041 0.4517 ( 3852 PWs) bands (ev): -11.8196 -11.8187 -9.4892 -9.4872 -7.8774 -7.8748 -4.0995 -4.0994 -2.4594 -2.4051 -1.4561 -1.4421 0.1039 0.1233 0.6032 0.7260 1.2559 1.3526 1.7007 1.8225 5.3528 5.5289 6.2081 6.2958 9.0493 9.0820 9.2163 9.2260 k = 0.7800-0.5952 0.4450 ( 3866 PWs) bands (ev): -11.8153 -11.8145 -9.5089 -9.5070 -7.8612 -7.8585 -4.0976 -4.0975 -2.4249 -2.3687 -1.4715 -1.4557 0.0783 0.0984 0.5758 0.7030 1.2768 1.3655 1.6969 1.8154 5.3382 5.5115 6.1910 6.2791 9.0805 9.1137 9.2639 9.2738 k = 0.8000-0.5863 0.4384 ( 3870 PWs) bands (ev): -11.8111 -11.8103 -9.5278 -9.5259 -7.8456 -7.8430 -4.0957 -4.0956 -2.3887 -2.3314 -1.4888 -1.4710 0.0545 0.0751 0.5496 0.6780 1.2963 1.3765 1.6954 1.8083 5.3243 5.4912 6.1803 6.2663 9.1035 9.1355 9.3138 9.3237 k = 0.8200-0.5774 0.4317 ( 3868 PWs) bands (ev): -11.8070 -11.8062 -9.5456 -9.5439 -7.8309 -7.8285 -4.0938 -4.0938 -2.3513 -2.2933 -1.5079 -1.4881 0.0328 0.0533 0.5254 0.6518 1.3141 1.3854 1.6962 1.8016 5.3113 5.4684 6.1756 6.2570 9.1176 9.1471 9.3657 9.3752 k = 0.8400-0.5685 0.4251 ( 3872 PWs) bands (ev): -11.8031 -11.8024 -9.5622 -9.5605 -7.8174 -7.8151 -4.0921 -4.0921 -2.3129 -2.2551 -1.5286 -1.5069 0.0133 0.0333 0.5038 0.6249 1.3301 1.3923 1.6989 1.7951 5.2995 5.4441 6.1759 6.2509 9.1231 9.1492 9.4189 9.4280 k = 0.8600-0.5596 0.4184 ( 3872 PWs) bands (ev): -11.7995 -11.7988 -9.5773 -9.5758 -7.8051 -7.8030 -4.0905 -4.0905 -2.2740 -2.2174 -1.5505 -1.5272 -0.0039 0.0151 0.4851 0.5982 1.3442 1.3974 1.7034 1.7891 5.2893 5.4191 6.1802 6.2473 9.1212 9.1433 9.4727 9.4813 k = 0.8800-0.5507 0.4117 ( 3874 PWs) bands (ev): -11.7962 -11.7955 -9.5907 -9.5894 -7.7941 -7.7922 -4.0891 -4.0890 -2.2353 -2.1810 -1.5732 -1.5487 -0.0187 -0.0012 0.4697 0.5720 1.3565 1.4007 1.7091 1.7833 5.2808 5.3942 6.1874 6.2457 9.1135 9.1316 9.5261 9.5340 k = 0.9000-0.5417 0.4051 ( 3876 PWs) bands (ev): -11.7933 -11.7927 -9.6024 -9.6012 -7.7847 -7.7830 -4.0878 -4.0878 -2.1975 -2.1469 -1.5958 -1.5710 -0.0310 -0.0155 0.4581 0.5472 1.3669 1.4027 1.7156 1.7778 5.2745 5.3704 6.1963 6.2453 9.1024 9.1165 9.5778 9.5849 k = 0.9200-0.5328 0.3984 ( 3882 PWs) bands (ev): -11.7908 -11.7903 -9.6120 -9.6111 -7.7768 -7.7754 -4.0868 -4.0867 -2.1617 -2.1165 -1.6171 -1.5933 -0.0408 -0.0278 0.4502 0.5241 1.3757 1.4035 1.7226 1.7724 5.2707 5.3481 6.2060 6.2453 9.0898 9.1005 9.6259 9.6321 k = 0.9400-0.5239 0.3918 ( 3888 PWs) bands (ev): -11.7888 -11.7885 -9.6196 -9.6189 -7.7705 -7.7695 -4.0859 -4.0859 -2.1290 -2.0915 -1.6356 -1.6145 -0.0480 -0.0379 0.4464 0.5033 1.3830 1.4033 1.7297 1.7670 5.2697 5.3281 6.2156 6.2451 9.0780 9.0855 9.6682 9.6732 k = 0.9600-0.5150 0.3851 ( 3884 PWs) bands (ev): -11.7873 -11.7871 -9.6251 -9.6246 -7.7659 -7.7652 -4.0853 -4.0853 -2.1011 -2.0738 -1.6494 -1.6332 -0.0526 -0.0457 0.4466 0.4852 1.3890 1.4022 1.7367 1.7616 5.2716 5.3107 6.2244 6.2440 9.0686 9.0734 9.7020 9.7056 k = 0.9800-0.5061 0.3784 ( 3876 PWs) bands (ev): -11.7864 -11.7863 -9.6283 -9.6281 -7.7631 -7.7627 -4.0849 -4.0849 -2.0799 -2.0655 -1.6565 -1.6477 -0.0547 -0.0511 0.4507 0.4702 1.3937 1.4002 1.7435 1.7559 5.2766 5.2962 6.2318 6.2417 9.0628 9.0651 9.7243 9.7261 k = 1.0000-0.4972 0.3718 ( 3874 PWs) bands (ev): -11.7860 -11.7860 -9.6294 -9.6294 -7.7620 -7.7620 -4.0848 -4.0848 -2.0676 -2.0676 -1.6559 -1.6559 -0.0542 -0.0542 0.4586 0.4586 1.3974 1.3974 1.7498 1.7498 5.2848 5.2848 6.2376 6.2376 9.0616 9.0616 9.7327 9.7327 k = 1.0000-0.4972 0.3718 ( 3874 PWs) bands (ev): -11.7860 -11.7860 -9.6294 -9.6294 -7.7620 -7.7620 -4.0848 -4.0848 -2.0676 -2.0676 -1.6559 -1.6559 -0.0542 -0.0542 0.4586 0.4586 1.3974 1.3974 1.7498 1.7498 5.2848 5.2848 6.2376 6.2376 9.0616 9.0616 9.7327 9.7327 k = 0.9886-0.4808 0.3595 ( 3872 PWs) bands (ev): -11.7865 -11.7863 -9.6298 -9.6297 -7.7619 -7.7619 -4.0843 -4.0832 -2.0675 -2.0674 -1.6573 -1.6549 -0.0562 -0.0481 0.4581 0.4602 1.3939 1.4015 1.7492 1.7509 5.2834 5.2873 6.2369 6.2400 9.0615 9.0617 9.7331 9.7359 k = 0.9773-0.4645 0.3473 ( 3864 PWs) bands (ev): -11.7876 -11.7874 -9.6311 -9.6309 -7.7616 -7.7616 -4.0817 -4.0795 -2.0673 -2.0671 -1.6590 -1.6543 -0.0541 -0.0379 0.4586 0.4627 1.3911 1.4063 1.7490 1.7524 5.2832 5.2909 6.2378 6.2439 9.0614 9.0618 9.7372 9.7429 k = 0.9659-0.4481 0.3351 ( 3868 PWs) bands (ev): -11.7894 -11.7891 -9.6333 -9.6330 -7.7611 -7.7611 -4.0771 -4.0738 -2.0668 -2.0666 -1.6611 -1.6541 -0.0480 -0.0238 0.4602 0.4662 1.3888 1.4118 1.7492 1.7543 5.2840 5.2956 6.2402 6.2495 9.0613 9.0618 9.7450 9.7535 k = 0.9545-0.4317 0.3228 ( 3874 PWs) bands (ev): -11.7920 -11.7915 -9.6362 -9.6358 -7.7604 -7.7603 -4.0705 -4.0661 -2.0662 -2.0658 -1.6634 -1.6544 -0.0379 -0.0056 0.4629 0.4707 1.3871 1.4179 1.7497 1.7566 5.2859 5.3013 6.2442 6.2566 9.0608 9.0615 9.7564 9.7677 k = 0.9432-0.4154 0.3106 ( 3878 PWs) bands (ev): -11.7952 -11.7947 -9.6400 -9.6395 -7.7594 -7.7594 -4.0619 -4.0564 -2.0653 -2.0649 -1.6661 -1.6550 -0.0237 0.0164 0.4666 0.4761 1.3860 1.4248 1.7507 1.7595 5.2888 5.3080 6.2497 6.2653 9.0597 9.0608 9.7713 9.7854 k = 0.9318-0.3990 0.2984 ( 3886 PWs) bands (ev): -11.7991 -11.7984 -9.6445 -9.6439 -7.7583 -7.7583 -4.0513 -4.0447 -2.0643 -2.0638 -1.6690 -1.6561 -0.0057 0.0422 0.4713 0.4823 1.3855 1.4324 1.7521 1.7629 5.2926 5.3157 6.2567 6.2755 9.0577 9.0591 9.7897 9.8066 k = 0.9205-0.3827 0.2861 ( 3886 PWs) bands (ev): -11.8036 -11.8029 -9.6498 -9.6491 -7.7570 -7.7570 -4.0388 -4.0312 -2.0630 -2.0625 -1.6721 -1.6576 0.0161 0.0717 0.4771 0.4894 1.3856 1.4407 1.7540 1.7668 5.2972 5.3241 6.2652 6.2872 9.0545 9.0563 9.8115 9.8310 k = 0.9091-0.3663 0.2739 ( 3890 PWs) bands (ev): -11.8087 -11.8079 -9.6558 -9.6550 -7.7555 -7.7555 -4.0244 -4.0159 -2.0616 -2.0609 -1.6755 -1.6596 0.0417 0.1049 0.4840 0.4972 1.3863 1.4498 1.7563 1.7712 5.3025 5.3333 6.2750 6.3003 9.0496 9.0519 9.8365 9.8587 k = 0.8977-0.3499 0.2617 ( 3884 PWs) bands (ev): -11.8144 -11.8135 -9.6624 -9.6616 -7.7538 -7.7538 -4.0083 -3.9989 -2.0599 -2.0592 -1.6790 -1.6619 0.0709 0.1415 0.4919 0.5058 1.3875 1.4598 1.7590 1.7763 5.3084 5.3431 6.2861 6.3148 9.0426 9.0456 9.8645 9.8893 k = 0.8864-0.3336 0.2494 ( 3872 PWs) bands (ev): -11.8207 -11.8197 -9.6697 -9.6689 -7.7519 -7.7519 -3.9905 -3.9802 -2.0580 -2.0573 -1.6827 -1.6646 0.1034 0.1815 0.5008 0.5151 1.3893 1.4705 1.7622 1.7821 5.3147 5.3533 6.2984 6.3306 9.0331 9.0368 9.8955 9.9228 k = 0.8750-0.3172 0.2372 ( 3884 PWs) bands (ev): -11.8274 -11.8264 -9.6776 -9.6767 -7.7499 -7.7499 -3.9711 -3.9600 -2.0560 -2.0552 -1.6864 -1.6677 0.1392 0.2246 0.5108 0.5251 1.3917 1.4821 1.7659 1.7885 5.3213 5.3638 6.3119 6.3476 9.0208 9.0254 9.9291 9.9588 k = 0.8636-0.3009 0.2250 ( 3894 PWs) bands (ev): -11.8347 -11.8335 -9.6860 -9.6851 -7.7478 -7.7477 -3.9502 -3.9383 -2.0537 -2.0529 -1.6904 -1.6711 0.1780 0.2707 0.5217 0.5357 1.3948 1.4946 1.7701 1.7957 5.3280 5.3744 6.3264 6.3657 9.0055 9.0111 9.9651 9.9972 k = 0.8523-0.2845 0.2127 ( 3890 PWs) bands (ev): -11.8423 -11.8411 -9.6950 -9.6940 -7.7455 -7.7454 -3.9279 -3.9153 -2.0513 -2.0504 -1.6944 -1.6748 0.2196 0.3194 0.5338 0.5469 1.3984 1.5079 1.7749 1.8037 5.3347 5.3849 6.3418 6.3848 8.9871 8.9939 10.0031 10.0375 k = 0.8409-0.2681 0.2005 ( 3880 PWs) bands (ev): -11.8504 -11.8491 -9.7044 -9.7033 -7.7430 -7.7429 -3.9043 -3.8911 -2.0486 -2.0476 -1.6984 -1.6788 0.2637 0.3704 0.5472 0.5589 1.4027 1.5222 1.7802 1.8125 5.3410 5.3951 6.3580 6.4048 8.9657 8.9737 10.0416 10.0537 k = 0.8295-0.2518 0.1883 ( 3888 PWs) bands (ev): -11.8588 -11.8574 -9.7141 -9.7130 -7.7405 -7.7404 -3.8796 -3.8658 -2.0458 -2.0447 -1.7026 -1.6831 0.3098 0.4229 0.5623 0.5715 1.4077 1.5373 1.7861 1.8221 5.3469 5.4048 6.3749 6.4256 8.9417 8.9510 10.0167 10.0467 k = 0.8182-0.2354 0.1760 ( 3886 PWs) bands (ev): -11.8674 -11.8661 -9.7242 -9.7231 -7.7378 -7.7377 -3.8538 -3.8395 -2.0428 -2.0416 -1.7068 -1.6876 0.3574 0.4753 0.5805 0.5852 1.4135 1.5534 1.7925 1.8328 5.3522 5.4139 6.3924 6.4469 8.9155 8.9262 9.9800 10.0103 k = 0.8068-0.2190 0.1638 ( 3882 PWs) bands (ev): -11.8763 -11.8750 -9.7346 -9.7335 -7.7350 -7.7350 -3.8271 -3.8124 -2.0395 -2.0384 -1.7110 -1.6923 0.4059 0.5238 0.6002 0.6053 1.4200 1.5703 1.7996 1.8443 5.3565 5.4219 6.4102 6.4688 8.8878 8.8998 9.9434 9.9720 k = 0.7955-0.2027 0.1515 ( 3876 PWs) bands (ev): -11.8854 -11.8840 -9.7452 -9.7441 -7.7322 -7.7321 -3.7996 -3.7846 -2.0362 -2.0349 -1.7152 -1.6972 0.4540 0.5615 0.6174 0.6432 1.4273 1.5882 1.8074 1.8569 5.3598 5.4288 6.4283 6.4910 8.8593 8.8726 9.9066 9.9332 k = 0.7841-0.1863 0.1393 ( 3872 PWs) bands (ev): -11.8947 -11.8933 -9.7560 -9.7548 -7.7293 -7.7292 -3.7715 -3.7563 -2.0326 -2.0313 -1.7195 -1.7022 0.4997 0.5874 0.6384 0.6949 1.4356 1.6071 1.8158 1.8706 5.3617 5.4343 6.4465 6.5133 8.8307 8.8452 9.8695 9.8939 k = 0.7727-0.1700 0.1271 ( 3866 PWs) bands (ev): -11.9040 -11.9026 -9.7669 -9.7657 -7.7264 -7.7263 -3.7429 -3.7275 -2.0289 -2.0274 -1.7237 -1.7073 0.5403 0.6070 0.6656 0.7543 1.4449 1.6269 1.8248 1.8852 5.3622 5.4382 6.4646 6.5355 8.8028 8.8184 9.8319 9.8542 k = 0.7614-0.1536 0.1148 ( 3870 PWs) bands (ev): -11.9134 -11.9120 -9.7778 -9.7766 -7.7234 -7.7233 -3.7140 -3.6985 -2.0251 -2.0235 -1.7280 -1.7126 0.5731 0.6240 0.7013 0.8173 1.4555 1.6476 1.8346 1.9010 5.3611 5.4403 6.4825 6.5575 8.7763 8.7929 9.7941 9.8142 k = 0.7500-0.1372 0.1026 ( 3872 PWs) bands (ev): -11.9228 -11.9214 -9.7888 -9.7876 -7.7204 -7.7204 -3.6849 -3.6694 -2.0212 -2.0194 -1.7322 -1.7178 0.5980 0.6398 0.7451 0.8820 1.4674 1.6693 1.8450 1.9178 5.3583 5.4404 6.4999 6.5790 8.7520 8.7694 9.7563 9.7743 k = 0.7386-0.1209 0.0904 ( 3868 PWs) bands (ev): -11.9322 -11.9308 -9.7997 -9.7985 -7.7174 -7.7174 -3.6557 -3.6403 -2.0171 -2.0152 -1.7364 -1.7231 0.6172 0.6547 0.7943 0.9471 1.4810 1.6919 1.8562 1.9357 5.3536 5.4385 6.5167 6.5999 8.7304 8.7485 9.7188 9.7349 k = 0.7273-0.1045 0.0781 ( 3868 PWs) bands (ev): -11.9414 -11.9400 -9.8104 -9.8092 -7.7144 -7.7144 -3.6266 -3.6113 -2.0130 -2.0109 -1.7405 -1.7284 0.6330 0.6691 0.8463 1.0117 1.4967 1.7155 1.8680 1.9546 5.3471 5.4344 6.5328 6.6198 8.7120 8.7307 9.6820 9.6964 k = 0.7159-0.0881 0.0659 ( 3864 PWs) bands (ev): -11.9505 -11.9492 -9.8210 -9.8199 -7.7115 -7.7114 -3.5977 -3.5827 -2.0088 -2.0065 -1.7445 -1.7336 0.6467 0.6828 0.8993 1.0749 1.5151 1.7401 1.8806 1.9744 5.3387 5.4280 6.5479 6.6386 8.6972 8.7163 9.6464 9.6590 k = 0.7045-0.0718 0.0537 ( 3862 PWs) bands (ev): -11.9595 -11.9581 -9.8314 -9.8303 -7.7086 -7.7085 -3.5693 -3.5546 -2.0045 -2.0020 -1.7485 -1.7388 0.6589 0.6959 0.9521 1.1354 1.5368 1.7656 1.8938 1.9952 5.3285 5.4194 6.5620 6.6561 8.6863 8.7059 9.6121 9.6233 k = 0.6932-0.0554 0.0414 ( 3870 PWs) bands (ev): -11.9682 -11.9669 -9.8415 -9.8404 -7.7058 -7.7057 -3.5414 -3.5271 -2.0003 -1.9976 -1.7524 -1.7438 0.6702 0.7083 1.0038 1.1919 1.5628 1.7919 1.9078 2.0168 5.3166 5.4087 6.5748 6.6719 8.6796 8.6994 9.5797 9.5893 k = 0.6818-0.0391 0.0292 ( 3880 PWs) bands (ev): -11.9766 -11.9754 -9.8513 -9.8503 -7.7030 -7.7029 -3.5142 -3.5004 -1.9960 -1.9931 -1.7561 -1.7488 0.6806 0.7199 1.0538 1.2431 1.5938 1.8190 1.9224 2.0392 5.3032 5.3959 6.5863 6.6860 8.6771 8.6972 9.5492 9.5575 k = 0.6705-0.0227 0.0170 ( 3872 PWs) bands (ev): -11.9848 -11.9835 -9.8607 -9.8597 -7.7003 -7.7003 -3.4877 -3.4745 -1.9918 -1.9887 -1.7598 -1.7536 0.6905 0.7307 1.1016 1.2879 1.6305 1.8466 1.9377 2.0622 5.2886 5.3812 6.5965 6.6980 8.6789 8.6991 9.5210 9.5280 k = 0.6591-0.0063 0.0047 ( 3868 PWs) bands (ev): -11.9925 -11.9914 -9.8698 -9.8688 -7.6977 -7.6977 -3.4623 -3.4497 -1.9876 -1.9843 -1.7633 -1.7582 0.6998 0.7407 1.1467 1.3258 1.6728 1.8745 1.9536 2.0857 5.2730 5.3649 6.6051 6.7078 8.6847 8.7051 9.4951 9.5009 k = 0.6477 0.0100-0.0075 ( 3880 PWs) bands (ev): -11.9999 -11.9989 -9.8784 -9.8775 -7.6953 -7.6952 -3.4380 -3.4260 -1.9835 -1.9801 -1.7667 -1.7626 0.7086 0.7497 1.1889 1.3572 1.7198 1.9024 1.9702 2.1096 5.2566 5.3471 6.6123 6.7154 8.6945 8.7150 9.4717 9.4762 k = 0.6364 0.0264-0.0197 ( 3880 PWs) bands (ev): -12.0069 -12.0059 -9.8865 -9.8856 -7.6929 -7.6929 -3.4148 -3.4037 -1.9795 -1.9760 -1.7699 -1.7667 0.7170 0.7578 1.2280 1.3828 1.7699 1.9299 1.9876 2.1337 5.2399 5.3282 6.6181 6.7205 8.7080 8.7286 9.4507 9.4539 k = 0.6250 0.0427-0.0320 ( 3884 PWs) bands (ev): -12.0135 -12.0125 -9.8941 -9.8933 -7.6907 -7.6907 -3.3931 -3.3827 -1.9757 -1.9721 -1.7729 -1.7706 0.7249 0.7650 1.2638 1.4036 1.8213 1.9565 2.0058 2.1577 5.2233 5.3086 6.6225 6.7231 8.7248 8.7456 9.4319 9.4337 k = 0.6136 0.0591-0.0442 ( 3878 PWs) bands (ev): -12.0195 -12.0187 -9.9011 -9.9004 -7.6887 -7.6886 -3.3727 -3.3631 -1.9720 -1.9684 -1.7757 -1.7742 0.7324 0.7712 1.2963 1.4206 1.8721 1.9818 2.0252 2.1814 5.2070 5.2884 6.6258 6.7234 8.7445 8.7655 9.3974 9.4139 k = 0.6023 0.0755-0.0564 ( 3870 PWs) bands (ev): -12.0251 -12.0243 -9.9076 -9.9069 -7.6868 -7.6868 -3.3539 -3.3452 -1.9685 -1.9649 -1.7784 -1.7775 0.7396 0.7764 1.3256 1.4345 1.9200 2.0053 2.0465 2.2042 5.1916 5.2682 6.6281 6.7214 8.7665 8.7877 9.3291 9.3803 k = 0.5909 0.0918-0.0687 ( 3874 PWs) bands (ev): -12.0301 -12.0294 -9.9134 -9.9128 -7.6851 -7.6850 -3.3368 -3.3290 -1.9653 -1.9618 -1.7808 -1.7805 0.7463 0.7807 1.3517 1.4458 1.9627 2.0265 2.0708 2.2259 5.1773 5.2482 6.6297 6.7173 8.7901 8.8117 9.2678 9.3207 k = 0.5795 0.1082-0.0809 ( 3874 PWs) bands (ev): -12.0346 -12.0340 -9.9186 -9.9181 -7.6835 -7.6835 -3.3214 -3.3145 -1.9623 -1.9590 -1.7831 -1.7830 0.7526 0.7840 1.3749 1.4549 1.9981 2.0452 2.0990 2.2457 5.1645 5.2289 6.6309 6.7113 8.8146 8.8366 9.2146 9.2620 k = 0.5682 0.1246-0.0931 ( 3876 PWs) bands (ev): -12.0386 -12.0380 -9.9232 -9.9227 -7.6822 -7.6822 -3.3079 -3.3019 -1.9596 -1.9566 -1.7854 -1.7850 0.7585 0.7865 1.3951 1.4619 2.0256 2.0613 2.1308 2.2631 5.1535 5.2105 6.6320 6.7040 8.8390 8.8615 9.1697 9.2096 k = 0.5568 0.1409-0.1054 ( 3870 PWs) bands (ev): -12.0419 -12.0414 -9.9271 -9.9267 -7.6810 -7.6810 -3.2962 -3.2912 -1.9572 -1.9545 -1.7873 -1.7867 0.7640 0.7880 1.4127 1.4670 2.0466 2.0744 2.1639 2.2774 5.1446 5.1935 6.6334 6.6956 8.8624 8.8851 9.1333 9.1647 k = 0.5455 0.1573-0.1176 ( 3874 PWs) bands (ev): -12.0447 -12.0443 -9.9302 -9.9299 -7.6801 -7.6801 -3.2865 -3.2825 -1.9552 -1.9529 -1.7888 -1.7882 0.7690 0.7887 1.4277 1.4702 2.0629 2.0846 2.1958 2.2880 5.1381 5.1781 6.6353 6.6866 8.8837 8.9061 9.1054 9.1277 k = 0.5341 0.1736-0.1298 ( 3874 PWs) bands (ev): -12.0468 -12.0465 -9.9327 -9.9325 -7.6794 -7.6793 -3.2787 -3.2757 -1.9535 -1.9517 -1.7899 -1.7894 0.7735 0.7886 1.4403 1.4716 2.0755 2.0919 2.2246 2.2942 5.1340 5.1646 6.6380 6.6774 8.9018 8.9226 9.0856 9.0993 k = 0.5227 0.1900-0.1421 ( 3870 PWs) bands (ev): -12.0483 -12.0481 -9.9345 -9.9344 -7.6788 -7.6788 -3.2731 -3.2710 -1.9521 -1.9509 -1.7907 -1.7903 0.7775 0.7877 1.4506 1.4713 2.0852 2.0962 2.2491 2.2957 5.1325 5.1532 6.6418 6.6685 8.9163 8.9330 9.0731 9.0798 k = 0.5114 0.2064-0.1543 ( 3876 PWs) bands (ev): -12.0492 -12.0491 -9.9356 -9.9355 -7.6785 -7.6785 -3.2694 -3.2684 -1.9512 -1.9506 -1.7911 -1.7909 0.7810 0.7861 1.4588 1.4690 2.0921 2.0976 2.2688 2.2921 5.1338 5.1442 6.6468 6.6603 8.9271 8.9366 9.0666 9.0690 k = 0.5000 0.2227-0.1665 ( 3874 PWs) bands (ev): -12.0495 -12.0495 -9.9359 -9.9359 -7.6784 -7.6784 -3.2679 -3.2679 -1.9507 -1.9507 -1.7912 -1.7912 0.7839 0.7839 1.4649 1.4649 2.0962 2.0962 2.2831 2.2831 5.1376 5.1376 6.6530 6.6530 8.9341 8.9341 9.0651 9.0651 k = 0.5000 0.2227-0.1665 ( 3874 PWs) bands (ev): -12.0495 -12.0495 -9.9359 -9.9359 -7.6784 -7.6784 -3.2679 -3.2679 -1.9507 -1.9507 -1.7912 -1.7912 0.7839 0.7839 1.4649 1.4649 2.0962 2.0962 2.2831 2.2831 5.1376 5.1376 6.6530 6.6530 8.9341 8.9341 9.0651 9.0651 k = 0.4800 0.2138-0.1599 ( 3874 PWs) bands (ev): -12.0499 -12.0498 -9.9346 -9.9343 -7.6799 -7.6795 -3.2679 -3.2679 -1.9853 -1.9445 -1.7949 -1.7598 0.7749 0.7956 1.4623 1.4684 2.0947 2.0978 2.2813 2.2856 5.1291 5.1493 6.6502 6.6529 8.8847 8.9588 9.0445 9.1074 k = 0.4600 0.2049-0.1532 ( 3874 PWs) bands (ev): -12.0511 -12.0509 -9.9305 -9.9299 -7.6841 -7.6833 -3.2679 -3.2679 -2.0309 -1.9710 -1.7665 -1.7180 0.7686 0.8097 1.4609 1.4730 2.0933 2.0994 2.2801 2.2886 5.1236 5.1640 6.6444 6.6500 8.8308 8.9307 9.0722 9.1492 k = 0.4400 0.1960-0.1466 ( 3872 PWs) bands (ev): -12.0531 -12.0527 -9.9236 -9.9227 -7.6909 -7.6896 -3.2680 -3.2679 -2.0800 -2.0124 -1.7240 -1.6732 0.7652 0.8260 1.4607 1.4785 2.0920 2.1010 2.2796 2.2921 5.1211 5.1815 6.6361 6.6448 8.7758 8.8837 9.1099 9.1822 k = 0.4200 0.1871-0.1399 ( 3868 PWs) bands (ev): -12.0557 -12.0552 -9.9140 -9.9129 -7.7001 -7.6985 -3.2680 -3.2680 -2.1300 -2.0587 -1.6773 -1.6281 0.7645 0.8441 1.4618 1.4849 2.0909 2.1026 2.2799 2.2961 5.1215 5.2015 6.6257 6.6378 8.7206 8.8324 9.1362 9.2001 k = 0.4000 0.1782-0.1332 ( 3884 PWs) bands (ev): -12.0590 -12.0584 -9.9018 -9.9004 -7.7119 -7.7099 -3.2681 -3.2681 -2.1797 -2.1067 -1.6299 -1.5838 0.7666 0.8637 1.4645 1.4924 2.0901 2.1040 2.2811 2.3006 5.1244 5.2236 6.6140 6.6299 8.6651 8.7793 9.1446 9.2015 k = 0.3800 0.1693-0.1266 ( 3880 PWs) bands (ev): -12.0628 -12.0621 -9.8871 -9.8855 -7.7259 -7.7237 -3.2682 -3.2682 -2.2284 -2.1547 -1.5832 -1.5409 0.7712 0.8841 1.4690 1.5009 2.0896 2.1054 2.2833 2.3056 5.1295 5.2471 6.6019 6.6219 8.6094 8.7249 9.1360 9.1890 k = 0.3600 0.1604-0.1199 ( 3882 PWs) bands (ev): -12.0672 -12.0664 -9.8701 -9.8683 -7.7422 -7.7397 -3.2683 -3.2682 -2.2757 -2.2021 -1.5381 -1.4999 0.7783 0.9050 1.4755 1.5104 2.0894 2.1066 2.2865 2.3111 5.1364 5.2715 6.5904 6.6146 8.5532 8.6693 9.1141 9.1652 k = 0.3400 0.1515-0.1132 ( 3882 PWs) bands (ev): -12.0720 -12.0711 -9.8510 -9.8490 -7.7604 -7.7577 -3.2684 -3.2683 -2.3213 -2.2485 -1.4949 -1.4610 0.7875 0.9255 1.4842 1.5210 2.0895 2.1078 2.2909 2.3170 5.1447 5.2959 6.5808 6.6092 8.4965 8.6126 9.0815 9.1317 k = 0.3200 0.1425-0.1066 ( 3880 PWs) bands (ev): -12.0771 -12.0761 -9.8300 -9.8278 -7.7805 -7.7776 -3.2685 -3.2684 -2.3649 -2.2935 -1.4541 -1.4244 0.7985 0.9452 1.4953 1.5328 2.0900 2.1089 2.2965 2.3236 5.1538 5.3194 6.5743 6.6065 8.4391 8.5548 9.0400 9.0894 k = 0.3000 0.1336-0.0999 ( 3876 PWs) bands (ev): -12.0824 -12.0815 -9.8073 -9.8050 -7.8022 -7.7992 -3.2686 -3.2686 -2.4062 -2.3368 -1.4159 -1.3902 0.8111 0.9634 1.5087 1.5455 2.0909 2.1100 2.3033 2.3307 5.1633 5.3413 6.5720 6.6074 8.3809 8.4957 8.9910 9.0394 k = 0.2800 0.1247-0.0933 ( 3876 PWs) bands (ev): -12.0879 -12.0870 -9.7833 -9.7809 -7.8252 -7.8222 -3.2687 -3.2687 -2.4452 -2.3782 -1.3805 -1.3586 0.8249 0.9797 1.5244 1.5593 2.0922 2.1111 2.3113 2.3384 5.1728 5.3605 6.5752 6.6127 8.3218 8.4355 8.9357 8.9826 k = 0.2600 0.1158-0.0866 ( 3878 PWs) bands (ev): -12.0935 -12.0925 -9.7582 -9.7558 -7.8493 -7.8463 -3.2688 -3.2688 -2.4816 -2.4175 -1.3479 -1.3295 0.8396 0.9938 1.5422 1.5739 2.0938 2.1122 2.3205 2.3468 5.1820 5.3763 6.5847 6.6230 8.2619 8.3740 8.8754 8.9202 k = 0.2400 0.1069-0.0799 ( 3874 PWs) bands (ev): -12.0991 -12.0981 -9.7323 -9.7299 -7.8742 -7.8712 -3.2689 -3.2689 -2.5154 -2.4546 -1.3182 -1.3030 0.8548 1.0055 1.5615 1.5892 2.0959 2.1135 2.3310 2.3557 5.1905 5.3880 6.6014 6.6388 8.2011 8.3112 8.8116 8.8536 k = 0.2200 0.0980-0.0733 ( 3876 PWs) bands (ev): -12.1045 -12.1036 -9.7061 -9.7037 -7.8995 -7.8966 -3.2690 -3.2690 -2.5465 -2.4893 -1.2913 -1.2789 0.8701 1.0147 1.5818 1.6049 2.0983 2.1149 2.3425 2.3653 5.1983 5.3954 6.6256 6.6603 8.1395 8.2472 8.7455 8.7844 k = 0.2000 0.0891-0.0666 ( 3868 PWs) bands (ev): -12.1098 -12.1088 -9.6799 -9.6776 -7.9248 -7.9221 -3.2692 -3.2691 -2.5747 -2.5216 -1.2673 -1.2574 0.8854 1.0216 1.6024 1.6207 2.1010 2.1164 2.3551 2.3755 5.2054 5.3982 6.6574 6.6877 8.0771 8.1820 8.6789 8.7142 k = 0.1800 0.0802-0.0600 ( 3856 PWs) bands (ev): -12.1147 -12.1139 -9.6541 -9.6519 -7.9498 -7.9472 -3.2692 -3.2692 -2.6000 -2.5513 -1.2461 -1.2383 0.9003 1.0264 1.6226 1.6363 2.1039 2.1179 2.3683 2.3861 5.2118 5.3968 6.6962 6.7207 8.0139 8.1155 8.6133 8.6446 k = 0.1600 0.0713-0.0533 ( 3857 PWs) bands (ev): -12.1194 -12.1186 -9.6291 -9.6271 -7.9740 -7.9716 -3.2693 -3.2693 -2.6224 -2.5784 -1.2275 -1.2215 0.9147 1.0291 1.6418 1.6513 2.1070 2.1196 2.3820 2.3969 5.2178 5.3914 6.7416 6.7591 7.9501 8.0478 8.5501 8.5774 k = 0.1400 0.0624-0.0466 ( 3861 PWs) bands (ev): -12.1237 -12.1229 -9.6055 -9.6036 -7.9969 -7.9948 -3.2694 -3.2694 -2.6419 -2.6028 -1.2115 -1.2069 0.9285 1.0301 1.6594 1.6654 2.1102 2.1212 2.3957 2.4078 5.2238 5.3828 6.7923 6.8022 7.8862 7.9792 8.4909 8.5141 k = 0.1200 0.0535-0.0400 ( 3857 PWs) bands (ev): -12.1274 -12.1268 -9.5837 -9.5820 -8.0181 -8.0162 -3.2695 -3.2694 -2.6583 -2.6244 -1.1979 -1.1945 0.9415 1.0296 1.6750 1.6784 2.1133 2.1228 2.4091 2.4184 5.2299 5.3716 6.8471 6.8492 7.8226 7.9100 8.4369 8.4563 k = 0.1000 0.0445-0.0333 ( 3853 PWs) bands (ev): -12.1307 -12.1302 -9.5641 -9.5626 -8.0370 -8.0354 -3.2696 -3.2695 -2.6718 -2.6432 -1.1866 -1.1841 0.9537 1.0276 1.6884 1.6898 2.1163 2.1242 2.4215 2.4284 5.2365 5.3585 6.8989 6.9041 7.7604 7.8410 8.3895 8.4050 k = 0.0800 0.0356-0.0266 ( 3857 PWs) bands (ev): -12.1335 -12.1330 -9.5473 -9.5461 -8.0533 -8.0520 -3.2696 -3.2696 -2.6823 -2.6592 -1.1776 -1.1758 0.9650 1.0245 1.6994 1.6995 2.1190 2.1254 2.4326 2.4374 5.2441 5.3442 6.9497 6.9611 7.7014 7.7734 8.3496 8.3616 k = 0.0600 0.0267-0.0200 ( 3861 PWs) bands (ev): -12.1356 -12.1353 -9.5337 -9.5327 -8.0664 -8.0654 -3.2697 -3.2696 -2.6898 -2.6724 -1.1706 -1.1694 0.9755 1.0203 1.7073 1.7078 2.1215 2.1262 2.4417 2.4449 5.2527 5.3293 6.9993 7.0145 7.6486 7.7094 8.3180 8.3267 k = 0.0400 0.0178-0.0133 ( 3855 PWs) bands (ev): -12.1371 -12.1369 -9.5236 -9.5230 -8.0760 -8.0754 -3.2697 -3.2697 -2.6943 -2.6826 -1.1657 -1.1649 0.9852 1.0150 1.7131 1.7137 2.1235 2.1266 2.4487 2.4506 5.2626 5.3144 7.0440 7.0591 7.6067 7.6523 8.2954 8.3010 k = 0.0200 0.0089-0.0067 ( 3859 PWs) bands (ev): -12.1380 -12.1379 -9.5174 -9.5170 -8.0819 -8.0815 -3.2697 -3.2697 -2.6958 -2.6899 -1.1626 -1.1623 0.9939 1.0089 1.7167 1.7171 2.1250 2.1266 2.4531 2.4540 5.2739 5.3000 7.0782 7.0880 7.5826 7.6077 8.2822 8.2849 k = 0.0000 0.0000 0.0000 ( 3861 PWs) bands (ev): -12.1383 -12.1383 -9.5151 -9.5151 -8.0837 -8.0837 -3.2697 -3.2697 -2.6943 -2.6943 -1.1615 -1.1615 1.0018 1.0018 1.7181 1.7181 2.1260 2.1260 2.4549 2.4549 5.2864 5.2864 7.0947 7.0947 7.5826 7.5826 8.2786 8.2786 k = 0.0000 0.0000 0.0000 ( 3861 PWs) bands (ev): -12.1383 -12.1383 -9.5151 -9.5151 -8.0837 -8.0837 -3.2697 -3.2697 -2.6943 -2.6943 -1.1615 -1.1615 1.0018 1.0018 1.7181 1.7181 2.1260 2.1260 2.4549 2.4549 5.2864 5.2864 7.0947 7.0947 7.5826 7.5826 8.2786 8.2786 k = 0.0000 0.0139 0.0185 ( 3865 PWs) bands (ev): -12.1379 -12.1379 -9.5151 -9.5151 -8.0840 -8.0840 -3.2701 -3.2701 -2.6948 -2.6948 -1.1628 -1.1628 1.0025 1.0025 1.7176 1.7176 2.1253 2.1253 2.4537 2.4537 5.2844 5.2844 7.0940 7.0940 7.5853 7.5853 8.2832 8.2832 k = 0.0000 0.0277 0.0371 ( 3867 PWs) bands (ev): -12.1368 -12.1368 -9.5148 -9.5148 -8.0846 -8.0846 -3.2711 -3.2711 -2.6963 -2.6963 -1.1665 -1.1665 1.0046 1.0046 1.7163 1.7163 2.1230 2.1230 2.4502 2.4502 5.2787 5.2787 7.0921 7.0921 7.5932 7.5932 8.2967 8.2967 k = 0.0000 0.0416 0.0556 ( 3875 PWs) bands (ev): -12.1348 -12.1348 -9.5143 -9.5143 -8.0856 -8.0856 -3.2727 -3.2727 -2.6987 -2.6987 -1.1726 -1.1726 1.0079 1.0079 1.7140 1.7140 2.1193 2.1193 2.4445 2.4445 5.2694 5.2694 7.0890 7.0890 7.6062 7.6062 8.3193 8.3193 k = 0.0000 0.0555 0.0742 ( 3877 PWs) bands (ev): -12.1321 -12.1321 -9.5136 -9.5136 -8.0871 -8.0871 -3.2751 -3.2751 -2.7019 -2.7019 -1.1811 -1.1811 1.0123 1.0123 1.7108 1.7108 2.1141 2.1141 2.4366 2.4366 5.2569 5.2569 7.0848 7.0848 7.6241 7.6241 8.3508 8.3508 k = 0.0000 0.0693 0.0927 ( 3877 PWs) bands (ev): -12.1287 -12.1287 -9.5128 -9.5128 -8.0889 -8.0889 -3.2780 -3.2780 -2.7060 -2.7060 -1.1918 -1.1918 1.0177 1.0177 1.7067 1.7067 2.1074 2.1074 2.4265 2.4265 5.2416 5.2416 7.0795 7.0795 7.6465 7.6465 8.3910 8.3910 k = 0.0000 0.0832 0.1113 ( 3881 PWs) bands (ev): -12.1245 -12.1245 -9.5118 -9.5118 -8.0911 -8.0911 -3.2817 -3.2817 -2.7107 -2.7107 -1.2048 -1.2048 1.0237 1.0237 1.7017 1.7017 2.0993 2.0993 2.4144 2.4144 5.2240 5.2240 7.0733 7.0733 7.6732 7.6732 8.4398 8.4398 k = 0.0000 0.0971 0.1298 ( 3881 PWs) bands (ev): -12.1195 -12.1195 -9.5106 -9.5106 -8.0937 -8.0937 -3.2861 -3.2861 -2.7159 -2.7159 -1.2197 -1.2197 1.0302 1.0302 1.6958 1.6958 2.0897 2.0897 2.4003 2.4003 5.2047 5.2047 7.0663 7.0663 7.7038 7.7038 8.4970 8.4970 k = 0.0000 0.1109 0.1483 ( 3875 PWs) bands (ev): -12.1139 -12.1139 -9.5093 -9.5093 -8.0966 -8.0966 -3.2911 -3.2911 -2.7215 -2.7215 -1.2366 -1.2366 1.0367 1.0367 1.6890 1.6890 2.0789 2.0789 2.3844 2.3844 5.1843 5.1843 7.0586 7.0586 7.7380 7.7380 8.5623 8.5623 k = 0.0000 0.1248 0.1669 ( 3875 PWs) bands (ev): -12.1076 -12.1076 -9.5079 -9.5079 -8.0999 -8.0999 -3.2967 -3.2967 -2.7274 -2.7274 -1.2552 -1.2552 1.0430 1.0430 1.6811 1.6811 2.0667 2.0667 2.3669 2.3669 5.1636 5.1636 7.0504 7.0504 7.7753 7.7753 8.6354 8.6354 k = 0.0000 0.1387 0.1854 ( 3875 PWs) bands (ev): -12.1006 -12.1006 -9.5064 -9.5064 -8.1035 -8.1035 -3.3031 -3.3031 -2.7333 -2.7333 -1.2754 -1.2754 1.0487 1.0487 1.6722 1.6722 2.0532 2.0532 2.3478 2.3478 5.1431 5.1431 7.0419 7.0419 7.8156 7.8156 8.7161 8.7161 k = 0.0000 0.1525 0.2040 ( 3871 PWs) bands (ev): -12.0931 -12.0931 -9.5048 -9.5048 -8.1073 -8.1073 -3.3101 -3.3101 -2.7391 -2.7391 -1.2969 -1.2969 1.0536 1.0536 1.6620 1.6620 2.0386 2.0386 2.3273 2.3273 5.1235 5.1235 7.0331 7.0331 7.8583 7.8583 8.8040 8.8040 k = 0.0000 0.1664 0.2225 ( 3871 PWs) bands (ev): -12.0849 -12.0849 -9.5031 -9.5031 -8.1113 -8.1113 -3.3178 -3.3178 -2.7447 -2.7447 -1.3196 -1.3196 1.0572 1.0572 1.6506 1.6506 2.0228 2.0229 2.3057 2.3057 5.1055 5.1055 7.0242 7.0242 7.9034 7.9034 8.8987 8.8987 k = 0.0000 0.1802 0.2411 ( 3875 PWs) bands (ev): -12.0762 -12.0762 -9.5014 -9.5014 -8.1156 -8.1156 -3.3262 -3.3262 -2.7499 -2.7499 -1.3434 -1.3434 1.0594 1.0594 1.6376 1.6376 2.0061 2.0061 2.2830 2.2830 5.0896 5.0896 7.0155 7.0155 7.9505 7.9505 8.9998 8.9998 k = 0.0000 0.1941 0.2596 ( 3867 PWs) bands (ev): -12.0670 -12.0670 -9.4997 -9.4997 -8.1200 -8.1200 -3.3353 -3.3353 -2.7545 -2.7545 -1.3678 -1.3678 1.0599 1.0599 1.6229 1.6229 1.9885 1.9885 2.2595 2.2595 5.0764 5.0764 7.0070 7.0070 7.9994 7.9994 9.1069 9.1069 k = 0.0000 0.2080 0.2781 ( 3879 PWs) bands (ev): -12.0573 -12.0573 -9.4980 -9.4980 -8.1245 -8.1245 -3.3450 -3.3450 -2.7584 -2.7584 -1.3929 -1.3929 1.0585 1.0585 1.6063 1.6063 1.9700 1.9700 2.2353 2.2353 5.0663 5.0663 6.9989 6.9989 8.0499 8.0499 9.2194 9.2194 k = 0.0000 0.2218 0.2967 ( 3873 PWs) bands (ev): -12.0472 -12.0472 -9.4963 -9.4963 -8.1291 -8.1291 -3.3554 -3.3554 -2.7614 -2.7614 -1.4183 -1.4183 1.0551 1.0551 1.5876 1.5876 1.9508 1.9508 2.2106 2.2106 5.0599 5.0599 6.9914 6.9914 8.1019 8.1019 9.3367 9.3367 k = 0.0000 0.2357 0.3152 ( 3873 PWs) bands (ev): -12.0367 -12.0367 -9.4947 -9.4947 -8.1337 -8.1337 -3.3665 -3.3665 -2.7634 -2.7634 -1.4439 -1.4439 1.0497 1.0497 1.5666 1.5666 1.9309 1.9309 2.1855 2.1855 5.0573 5.0573 6.9845 6.9845 8.1552 8.1552 9.4578 9.4578 k = 0.0000 0.2496 0.3338 ( 3873 PWs) bands (ev): -12.0259 -12.0259 -9.4932 -9.4932 -8.1382 -8.1382 -3.3782 -3.3782 -2.7643 -2.7643 -1.4695 -1.4694 1.0422 1.0422 1.5432 1.5432 1.9103 1.9103 2.1603 2.1603 5.0589 5.0589 6.9783 6.9783 8.2097 8.2097 9.5439 9.5439 k = 0.0000 0.2634 0.3523 ( 3877 PWs) bands (ev): -12.0148 -12.0148 -9.4918 -9.4918 -8.1427 -8.1427 -3.3906 -3.3906 -2.7639 -2.7639 -1.4948 -1.4948 1.0327 1.0327 1.5173 1.5173 1.8892 1.8892 2.1349 2.1349 5.0649 5.0649 6.9730 6.9730 8.2652 8.2652 9.5346 9.5346 k = 0.0000 0.2773 0.3709 ( 3877 PWs) bands (ev): -12.0035 -12.0035 -9.4905 -9.4905 -8.1469 -8.1469 -3.4036 -3.4036 -2.7623 -2.7623 -1.5197 -1.5197 1.0211 1.0211 1.4888 1.4888 1.8674 1.8674 2.1097 2.1097 5.0753 5.0753 6.9686 6.9686 8.3216 8.3216 9.5254 9.5254 k = 0.0000 0.2912 0.3894 ( 3873 PWs) bands (ev): -11.9920 -11.9920 -9.4894 -9.4894 -8.1510 -8.1510 -3.4172 -3.4172 -2.7593 -2.7593 -1.5441 -1.5441 1.0076 1.0076 1.4578 1.4578 1.8450 1.8450 2.0846 2.0846 5.0901 5.0901 6.9651 6.9651 8.3789 8.3789 9.5180 9.5180 k = 0.0000 0.3050 0.4079 ( 3873 PWs) bands (ev): -11.9803 -11.9803 -9.4884 -9.4884 -8.1547 -8.1547 -3.4314 -3.4314 -2.7548 -2.7548 -1.5677 -1.5677 0.9923 0.9923 1.4245 1.4245 1.8220 1.8220 2.0597 2.0597 5.1092 5.1092 6.9627 6.9627 8.4369 8.4369 9.5125 9.5125 k = 0.0000 0.3189 0.4265 ( 3873 PWs) bands (ev): -11.9686 -11.9686 -9.4877 -9.4877 -8.1580 -8.1580 -3.4462 -3.4462 -2.7489 -2.7489 -1.5905 -1.5905 0.9752 0.9752 1.3890 1.3890 1.7984 1.7984 2.0353 2.0353 5.1325 5.1325 6.9613 6.9613 8.4955 8.4955 9.5087 9.5087 k = 0.0000 0.3328 0.4450 ( 3873 PWs) bands (ev): -11.9570 -11.9570 -9.4872 -9.4872 -8.1610 -8.1610 -3.4616 -3.4616 -2.7414 -2.7414 -1.6122 -1.6122 0.9566 0.9566 1.3514 1.3514 1.7741 1.7741 2.0113 2.0113 5.1596 5.1596 6.9608 6.9608 8.5546 8.5546 9.5068 9.5068 k = 0.0000 0.3466 0.4636 ( 3865 PWs) bands (ev): -11.9453 -11.9453 -9.4870 -9.4870 -8.1634 -8.1634 -3.4774 -3.4774 -2.7324 -2.7324 -1.6328 -1.6328 0.9365 0.9365 1.3119 1.3119 1.7493 1.7493 1.9878 1.9878 5.1903 5.1903 6.9614 6.9614 8.6140 8.6140 9.5066 9.5066 k = 0.0000 0.3605 0.4821 ( 3869 PWs) bands (ev): -11.9337 -11.9337 -9.4870 -9.4870 -8.1652 -8.1652 -3.4939 -3.4939 -2.7219 -2.7219 -1.6522 -1.6522 0.9151 0.9151 1.2709 1.2709 1.7240 1.7240 1.9649 1.9649 5.2241 5.2241 6.9628 6.9628 8.6736 8.6736 9.5081 9.5081 k = 0.0000 0.3744 0.5007 ( 3871 PWs) bands (ev): -11.9224 -11.9224 -9.4873 -9.4873 -8.1665 -8.1665 -3.5108 -3.5108 -2.7099 -2.7099 -1.6702 -1.6702 0.8924 0.8924 1.2284 1.2284 1.6984 1.6984 1.9426 1.9426 5.2607 5.2607 6.9651 6.9651 8.7333 8.7333 9.5113 9.5113 k = 0.0000 0.3882 0.5192 ( 3867 PWs) bands (ev): -11.9112 -11.9112 -9.4880 -9.4880 -8.1670 -8.1670 -3.5281 -3.5281 -2.6964 -2.6964 -1.6868 -1.6868 0.8688 0.8688 1.1848 1.1848 1.6725 1.6725 1.9210 1.9210 5.2995 5.2995 6.9682 6.9682 8.7928 8.7928 9.5161 9.5161 k = 0.0000 0.4021 0.5377 ( 3855 PWs) bands (ev): -11.9002 -11.9002 -9.4889 -9.4889 -8.1668 -8.1668 -3.5458 -3.5458 -2.6814 -2.6814 -1.7020 -1.7020 0.8442 0.8442 1.1401 1.1401 1.6466 1.6466 1.9002 1.9002 5.3399 5.3399 6.9718 6.9718 8.8519 8.8519 9.5225 9.5225 k = 0.0000 0.4160 0.5563 ( 3856 PWs) bands (ev): -11.8896 -11.8896 -9.4902 -9.4902 -8.1657 -8.1657 -3.5639 -3.5639 -2.6651 -2.6651 -1.7156 -1.7156 0.8189 0.8189 1.0948 1.0948 1.6208 1.6208 1.8802 1.8802 5.3815 5.3815 6.9760 6.9760 8.9104 8.9104 9.5304 9.5304 k = 0.0000 0.4298 0.5748 ( 3858 PWs) bands (ev): -11.8793 -11.8793 -9.4917 -9.4917 -8.1638 -8.1638 -3.5824 -3.5824 -2.6475 -2.6475 -1.7276 -1.7276 0.7930 0.7930 1.0488 1.0488 1.5952 1.5952 1.8610 1.8610 5.4237 5.4237 6.9804 6.9804 8.9681 8.9681 9.5399 9.5399 k = 0.0000 0.4437 0.5934 ( 3856 PWs) bands (ev): -11.8695 -11.8695 -9.4937 -9.4937 -8.1610 -8.1610 -3.6011 -3.6011 -2.6286 -2.6286 -1.7381 -1.7381 0.7667 0.7667 1.0025 1.0025 1.5701 1.5701 1.8426 1.8426 5.4658 5.4658 6.9850 6.9850 9.0247 9.0247 9.5509 9.5509 k = 0.0000 0.4575 0.6119 ( 3848 PWs) bands (ev): -11.8600 -11.8600 -9.4959 -9.4959 -8.1573 -8.1573 -3.6201 -3.6201 -2.6086 -2.6086 -1.7471 -1.7471 0.7401 0.7401 0.9559 0.9559 1.5455 1.5456 1.8252 1.8252 5.5073 5.5073 6.9895 6.9895 9.0798 9.0798 9.5634 9.5634 k = 0.0000 0.4714 0.6305 ( 3848 PWs) bands (ev): -11.8510 -11.8510 -9.4985 -9.4985 -8.1526 -8.1526 -3.6394 -3.6394 -2.5876 -2.5876 -1.7544 -1.7544 0.7133 0.7133 0.9093 0.9093 1.5218 1.5218 1.8087 1.8087 5.5475 5.5475 6.9937 6.9937 9.1332 9.1332 9.5774 9.5774 k = 0.0000 0.4853 0.6490 ( 3854 PWs) bands (ev): -11.8426 -11.8426 -9.5014 -9.5014 -8.1468 -8.1468 -3.6588 -3.6588 -2.5656 -2.5656 -1.7603 -1.7603 0.6867 0.6867 0.8628 0.8628 1.4990 1.4990 1.7931 1.7931 5.5858 5.5858 6.9973 6.9973 9.1846 9.1846 9.5929 9.5929 k = 0.0000 0.4991 0.6675 ( 3858 PWs) bands (ev): -11.8346 -11.8346 -9.5046 -9.5046 -8.1401 -8.1401 -3.6782 -3.6782 -2.5429 -2.5429 -1.7647 -1.7647 0.6603 0.6603 0.8166 0.8166 1.4773 1.4773 1.7785 1.7785 5.6218 5.6218 7.0001 7.0001 9.2337 9.2337 9.6099 9.6099 k = 0.0000 0.5130 0.6861 ( 3856 PWs) bands (ev): -11.8272 -11.8272 -9.5081 -9.5081 -8.1324 -8.1324 -3.6978 -3.6978 -2.5194 -2.5194 -1.7676 -1.7676 0.6343 0.6343 0.7708 0.7708 1.4569 1.4569 1.7649 1.7649 5.6548 5.6548 7.0018 7.0018 9.2803 9.2803 9.6284 9.6284 k = 0.0000 0.5269 0.7046 ( 3860 PWs) bands (ev): -11.8203 -11.8203 -9.5119 -9.5119 -8.1237 -8.1237 -3.7174 -3.7174 -2.4955 -2.4955 -1.7692 -1.7692 0.6088 0.6088 0.7255 0.7255 1.4377 1.4377 1.7523 1.7523 5.6843 5.6843 7.0022 7.0022 9.3242 9.3242 9.6482 9.6482 k = 0.0000 0.5407 0.7232 ( 3856 PWs) bands (ev): -11.8140 -11.8140 -9.5160 -9.5160 -8.1139 -8.1139 -3.7369 -3.7369 -2.4712 -2.4712 -1.7695 -1.7695 0.5839 0.5839 0.6811 0.6811 1.4200 1.4200 1.7407 1.7407 5.7098 5.7098 7.0009 7.0009 9.3653 9.3653 9.6695 9.6695 k = 0.0000 0.5546 0.7417 ( 3856 PWs) bands (ev): -11.8083 -11.8083 -9.5203 -9.5203 -8.1033 -8.1033 -3.7563 -3.7563 -2.4466 -2.4466 -1.7686 -1.7686 0.5598 0.5598 0.6377 0.6377 1.4038 1.4038 1.7300 1.7300 5.7310 5.7310 6.9976 6.9976 9.4037 9.4037 9.6922 9.6922 k = 0.0000 0.5685 0.7603 ( 3872 PWs) bands (ev): -11.8031 -11.8031 -9.5249 -9.5249 -8.0917 -8.0917 -3.7756 -3.7756 -2.4219 -2.4219 -1.7667 -1.7667 0.5360 0.5360 0.5958 0.5958 1.3893 1.3893 1.7204 1.7204 5.7475 5.7475 6.9921 6.9921 9.4395 9.4395 9.7162 9.7162 k = 0.0000 0.5823 0.7788 ( 3868 PWs) bands (ev): -11.7985 -11.7985 -9.5296 -9.5296 -8.0792 -8.0792 -3.7947 -3.7947 -2.3973 -2.3973 -1.7638 -1.7638 0.5119 0.5119 0.5566 0.5566 1.3764 1.3764 1.7117 1.7117 5.7591 5.7591 6.9841 6.9841 9.4728 9.4728 9.7416 9.7416 k = 0.0000 0.5962 0.7973 ( 3868 PWs) bands (ev): -11.7945 -11.7945 -9.5346 -9.5346 -8.0660 -8.0660 -3.8136 -3.8136 -2.3729 -2.3729 -1.7601 -1.7601 0.4851 0.4851 0.5224 0.5224 1.3652 1.3652 1.7041 1.7041 5.7657 5.7657 6.9733 6.9733 9.5038 9.5038 9.7684 9.7684 k = 0.0000 0.6101 0.8159 ( 3864 PWs) bands (ev): -11.7909 -11.7909 -9.5397 -9.5397 -8.0520 -8.0520 -3.8321 -3.8321 -2.3489 -2.3489 -1.7557 -1.7557 0.4533 0.4533 0.4960 0.4960 1.3557 1.3557 1.6974 1.6974 5.7672 5.7672 6.9595 6.9595 9.5326 9.5326 9.7966 9.7966 k = 0.0000 0.6239 0.8344 ( 3860 PWs) bands (ev): -11.7879 -11.7879 -9.5449 -9.5449 -8.0373 -8.0373 -3.8504 -3.8504 -2.3253 -2.3253 -1.7506 -1.7506 0.4178 0.4178 0.4760 0.4760 1.3480 1.3480 1.6917 1.6917 5.7638 5.7638 6.9426 6.9426 9.5593 9.5593 9.8263 9.8263 k = 0.0000 0.6378 0.8530 ( 3868 PWs) bands (ev): -11.7854 -11.7854 -9.5502 -9.5502 -8.0220 -8.0220 -3.8682 -3.8682 -2.3023 -2.3023 -1.7451 -1.7451 0.3815 0.3815 0.4600 0.4600 1.3419 1.3419 1.6870 1.6870 5.7556 5.7556 6.9224 6.9224 9.5835 9.5835 9.8574 9.8574 k = 0.0000 0.6517 0.8715 ( 3874 PWs) bands (ev): -11.7833 -11.7833 -9.5556 -9.5556 -8.0062 -8.0062 -3.8856 -3.8856 -2.2801 -2.2801 -1.7392 -1.7392 0.3456 0.3456 0.4467 0.4467 1.3376 1.3376 1.6833 1.6833 5.7430 5.7430 6.8989 6.8989 9.6047 9.6047 9.8900 9.8900 k = 0.0000 0.6655 0.8901 ( 3874 PWs) bands (ev): -11.7817 -11.7817 -9.5610 -9.5610 -7.9901 -7.9901 -3.9025 -3.9025 -2.2588 -2.2588 -1.7331 -1.7331 0.3106 0.3106 0.4357 0.4357 1.3348 1.3348 1.6805 1.6805 5.7262 5.7262 6.8721 6.8721 9.6219 9.6219 9.9239 9.9239 k = 0.0000 0.6794 0.9086 ( 3878 PWs) bands (ev): -11.7805 -11.7805 -9.5663 -9.5663 -7.9737 -7.9737 -3.9189 -3.9189 -2.2384 -2.2384 -1.7268 -1.7268 0.2767 0.2767 0.4269 0.4269 1.3336 1.3336 1.6788 1.6788 5.7057 5.7057 6.8421 6.8421 9.6337 9.6337 9.9586 9.9586 k = 0.0000 0.6933 0.9271 ( 3872 PWs) bands (ev): -11.7796 -11.7796 -9.5717 -9.5717 -7.9571 -7.9571 -3.9347 -3.9347 -2.2191 -2.2191 -1.7205 -1.7205 0.2442 0.2442 0.4202 0.4202 1.3337 1.3337 1.6780 1.6780 5.6821 5.6821 6.8090 6.8090 9.6383 9.6383 9.9808 9.9808 k = 0.0000 0.7071 0.9457 ( 3862 PWs) bands (ev): -11.7790 -11.7790 -9.5770 -9.5770 -7.9404 -7.9404 -3.9499 -3.9499 -2.2009 -2.2009 -1.7142 -1.7142 0.2131 0.2131 0.4153 0.4153 1.3352 1.3352 1.6782 1.6782 5.6558 5.6558 6.7731 6.7731 9.6338 9.6338 9.9613 9.9613 k = 0.0000 0.7210 0.9642 ( 3858 PWs) bands (ev): -11.7788 -11.7788 -9.5821 -9.5821 -7.9238 -7.9238 -3.9645 -3.9645 -2.1839 -2.1839 -1.7081 -1.7081 0.1835 0.1835 0.4123 0.4123 1.3377 1.3377 1.6793 1.6793 5.6275 5.6275 6.7348 6.7348 9.6187 9.6187 9.9392 9.9392 k = 0.0000 0.7348 0.9828 ( 3866 PWs) bands (ev): -11.7788 -11.7788 -9.5872 -9.5872 -7.9074 -7.9074 -3.9784 -3.9784 -2.1681 -2.1681 -1.7022 -1.7022 0.1555 0.1555 0.4109 0.4109 1.3412 1.3412 1.6814 1.6814 5.5976 5.5976 6.6944 6.6944 9.5929 9.5929 9.9173 9.9173 k = 0.0000 0.7348 0.9828 ( 3866 PWs) bands (ev): -11.7788 -11.7788 -9.5872 -9.5872 -7.9074 -7.9074 -3.9784 -3.9784 -2.1681 -2.1681 -1.7022 -1.7022 0.1555 0.1555 0.4109 0.4109 1.3412 1.3412 1.6814 1.6814 5.5976 5.5976 6.6944 6.6944 9.5929 9.5929 9.9173 9.9173 k = 0.0094 0.7137 0.9828 ( 3862 PWs) bands (ev): -11.7790 -11.7789 -9.5847 -9.5846 -7.9163 -7.9163 -3.9706 -3.9700 -2.1767 -2.1763 -1.7062 -1.7049 0.1677 0.1758 0.4110 0.4120 1.3364 1.3427 1.6790 1.6818 5.6131 5.6158 6.7161 6.7181 9.5992 9.6110 9.9292 9.9302 k = 0.0189 0.6925 0.9828 ( 3857 PWs) bands (ev): -11.7796 -11.7794 -9.5826 -9.5825 -7.9252 -7.9252 -3.9614 -3.9602 -2.1854 -2.1846 -1.7106 -1.7080 0.1823 0.1989 0.4117 0.4137 1.3325 1.3452 1.6774 1.6832 5.6287 5.6341 6.7379 6.7418 9.5916 9.6185 9.9413 9.9440 k = 0.0283 0.6713 0.9828 ( 3859 PWs) bands (ev): -11.7806 -11.7804 -9.5810 -9.5808 -7.9340 -7.9340 -3.9510 -3.9493 -2.1942 -2.1929 -1.7154 -1.7115 0.1992 0.2246 0.4129 0.4159 1.3297 1.3489 1.6766 1.6855 5.6445 5.6524 6.7596 6.7654 9.5675 9.6101 9.9519 9.9582 k = 0.0377 0.6501 0.9828 ( 3862 PWs) bands (ev): -11.7819 -11.7817 -9.5796 -9.5794 -7.9428 -7.9427 -3.9393 -3.9372 -2.2031 -2.2014 -1.7205 -1.7155 0.2180 0.2525 0.4146 0.4187 1.3279 1.3537 1.6766 1.6888 5.6603 5.6708 6.7812 6.7888 9.5266 9.5816 9.9573 9.9718 k = 0.0472 0.6290 0.9828 ( 3868 PWs) bands (ev): -11.7836 -11.7833 -9.5786 -9.5783 -7.9516 -7.9514 -3.9266 -3.9240 -2.2120 -2.2098 -1.7259 -1.7198 0.2383 0.2824 0.4169 0.4223 1.3273 1.3597 1.6774 1.6931 5.6759 5.6889 6.8024 6.8117 9.4711 9.5333 9.9599 9.9843 k = 0.0566 0.6078 0.9828 ( 3866 PWs) bands (ev): -11.7857 -11.7853 -9.5779 -9.5776 -7.9602 -7.9600 -3.9128 -3.9098 -2.2209 -2.2183 -1.7315 -1.7245 0.2595 0.3135 0.4202 0.4269 1.3280 1.3671 1.6791 1.6985 5.6914 5.7068 6.8230 6.8340 9.4045 9.4695 9.9664 9.9947 k = 0.0660 0.5866 0.9828 ( 3866 PWs) bands (ev): -11.7879 -11.7875 -9.5775 -9.5771 -7.9687 -7.9686 -3.8982 -3.8949 -2.2297 -2.2267 -1.7375 -1.7296 0.2808 0.3449 0.4252 0.4330 1.3299 1.3759 1.6816 1.7048 5.7065 5.7243 6.8431 6.8557 9.3304 9.3954 9.9757 10.0022 k = 0.0755 0.5654 0.9828 ( 3868 PWs) bands (ev): -11.7905 -11.7900 -9.5773 -9.5768 -7.9772 -7.9770 -3.8827 -3.8792 -2.2384 -2.2351 -1.7437 -1.7350 0.3014 0.3737 0.4344 0.4412 1.3331 1.3861 1.6850 1.7121 5.7211 5.7414 6.8624 6.8765 9.2513 9.3152 9.9842 10.0060 k = 0.0849 0.5442 0.9828 ( 3868 PWs) bands (ev): -11.7932 -11.7927 -9.5773 -9.5768 -7.9855 -7.9853 -3.8667 -3.8629 -2.2471 -2.2433 -1.7501 -1.7407 0.3200 0.3944 0.4523 0.4529 1.3379 1.3978 1.6890 1.7203 5.7353 5.7579 6.8808 6.8964 9.1695 9.2316 9.9882 10.0046 k = 0.0943 0.5231 0.9828 ( 3868 PWs) bands (ev): -11.7961 -11.7956 -9.5774 -9.5769 -7.9938 -7.9935 -3.8501 -3.8462 -2.2556 -2.2515 -1.7566 -1.7466 0.3355 0.4053 0.4673 0.4820 1.3441 1.4110 1.6938 1.7294 5.7489 5.7737 6.8983 6.9152 9.0864 9.1463 9.9844 9.9966 k = 0.1038 0.5019 0.9828 ( 3867 PWs) bands (ev): -11.7991 -11.7986 -9.5777 -9.5772 -8.0018 -8.0016 -3.8331 -3.8291 -2.2639 -2.2595 -1.7633 -1.7527 0.3474 0.4110 0.4861 0.5168 1.3520 1.4258 1.6992 1.7392 5.7619 5.7889 6.9146 6.9329 9.0032 9.0608 9.9710 9.9805 k = 0.1132 0.4807 0.9828 ( 3867 PWs) bands (ev): -11.8022 -11.8017 -9.5781 -9.5775 -8.0098 -8.0095 -3.8159 -3.8119 -2.2721 -2.2674 -1.7700 -1.7589 0.3559 0.4145 0.5085 0.5538 1.3617 1.4421 1.7051 1.7497 5.7741 5.8033 6.9298 6.9494 8.9207 8.9759 9.9467 9.9552 k = 0.1226 0.4595 0.9828 ( 3857 PWs) bands (ev): -11.8054 -11.8048 -9.5785 -9.5779 -8.0175 -8.0173 -3.7987 -3.7947 -2.2800 -2.2750 -1.7768 -1.7653 0.3616 0.4171 0.5334 0.5914 1.3731 1.4600 1.7115 1.7607 5.7855 5.8168 6.9438 6.9645 8.8397 8.8924 9.9112 9.9197 k = 0.1321 0.4384 0.9828 ( 3859 PWs) bands (ev): -11.8086 -11.8080 -9.5790 -9.5784 -8.0251 -8.0249 -3.7815 -3.7776 -2.2877 -2.2826 -1.7835 -1.7717 0.3653 0.4193 0.5598 0.6288 1.3863 1.4793 1.7182 1.7723 5.7962 5.8294 6.9565 6.9783 8.7607 8.8107 9.8649 9.8739 k = 0.1415 0.4172 0.9828 ( 3864 PWs) bands (ev): -11.8118 -11.8112 -9.5794 -9.5788 -8.0325 -8.0323 -3.7645 -3.7607 -2.2952 -2.2899 -1.7902 -1.7780 0.3675 0.4212 0.5870 0.6653 1.4014 1.4998 1.7252 1.7842 5.8059 5.8411 6.9679 6.9907 8.6840 8.7312 9.8086 9.8184 k = 0.1509 0.3960 0.9828 ( 3858 PWs) bands (ev): -11.8150 -11.8144 -9.5798 -9.5792 -8.0397 -8.0394 -3.7479 -3.7443 -2.3025 -2.2971 -1.7969 -1.7843 0.3688 0.4231 0.6142 0.7006 1.4182 1.5213 1.7324 1.7965 5.8148 5.8518 6.9779 7.0016 8.6101 8.6544 9.7440 9.7547 k = 0.1604 0.3748 0.9828 ( 3862 PWs) bands (ev): -11.8181 -11.8175 -9.5801 -9.5795 -8.0467 -8.0464 -3.7318 -3.7284 -2.3096 -2.3041 -1.8033 -1.7905 0.3694 0.4249 0.6411 0.7342 1.4365 1.5435 1.7397 1.8091 5.8228 5.8614 6.9864 7.0110 8.5392 8.5804 9.6732 9.6847 k = 0.1698 0.3536 0.9828 ( 3872 PWs) bands (ev): -11.8211 -11.8205 -9.5802 -9.5796 -8.0534 -8.0532 -3.7163 -3.7133 -2.3166 -2.3110 -1.8096 -1.7966 0.3697 0.4269 0.6673 0.7659 1.4560 1.5659 1.7472 1.8220 5.8298 5.8700 6.9936 7.0189 8.4715 8.5095 9.5983 9.6104 k = 0.1792 0.3325 0.9828 ( 3872 PWs) bands (ev): -11.8239 -11.8234 -9.5803 -9.5797 -8.0600 -8.0597 -3.7016 -3.6989 -2.3233 -2.3178 -1.8157 -1.8024 0.3698 0.4290 0.6925 0.7956 1.4763 1.5879 1.7549 1.8353 5.8359 5.8775 6.9993 7.0252 8.4073 8.4419 9.5218 9.5342 k = 0.1887 0.3113 0.9828 ( 3872 PWs) bands (ev): -11.8267 -11.8262 -9.5801 -9.5795 -8.0662 -8.0660 -3.6878 -3.6854 -2.3300 -2.3245 -1.8215 -1.8080 0.3699 0.4314 0.7167 0.8231 1.4968 1.6090 1.7628 1.8490 5.8411 5.8839 7.0035 7.0300 8.3466 8.3777 9.4455 9.4582 k = 0.1981 0.2901 0.9828 ( 3877 PWs) bands (ev): -11.8292 -11.8288 -9.5797 -9.5791 -8.0723 -8.0721 -3.6749 -3.6730 -2.3366 -2.3312 -1.8271 -1.8133 0.3701 0.4341 0.7398 0.8487 1.5166 1.6286 1.7712 1.8631 5.8452 5.8890 7.0062 7.0331 8.2896 8.3173 9.3716 9.3843 k = 0.2075 0.2689 0.9828 ( 3875 PWs) bands (ev): -11.8316 -11.8311 -9.5791 -9.5785 -8.0780 -8.0778 -3.6632 -3.6616 -2.3432 -2.3379 -1.8323 -1.8183 0.3705 0.4372 0.7618 0.8722 1.5352 1.6459 1.7800 1.8778 5.8484 5.8930 7.0074 7.0346 8.2366 8.2606 9.3017 9.3143 k = 0.2170 0.2478 0.9828 ( 3875 PWs) bands (ev): -11.8337 -11.8333 -9.5782 -9.5777 -8.0835 -8.0834 -3.6526 -3.6515 -2.3498 -2.3447 -1.8371 -1.8229 0.3713 0.4407 0.7828 0.8940 1.5515 1.6604 1.7896 1.8930 5.8505 5.8957 7.0072 7.0346 8.1876 8.2080 9.2372 9.2497 k = 0.2264 0.2266 0.9828 ( 3865 PWs) bands (ev): -11.8356 -11.8352 -9.5771 -9.5766 -8.0887 -8.0886 -3.6432 -3.6426 -2.3564 -2.3515 -1.8416 -1.8271 0.3725 0.4447 0.8027 0.9141 1.5650 1.6717 1.7998 1.9083 5.8517 5.8971 7.0054 7.0328 8.1428 8.1597 9.1796 9.1918 k = 0.2358 0.2054 0.9828 ( 3863 PWs) bands (ev): -11.8372 -11.8369 -9.5757 -9.5752 -8.0936 -8.0935 -3.6352 -3.6350 -2.3632 -2.3586 -1.8456 -1.8310 0.3743 0.4492 0.8218 0.9328 1.5750 1.6795 1.8107 1.9236 5.8518 5.8973 7.0022 7.0295 8.1024 8.1158 9.1300 9.1419 k = 0.2453 0.1842 0.9828 ( 3866 PWs) bands (ev): -11.8386 -11.8383 -9.5739 -9.5735 -8.0983 -8.0982 -3.6289 -3.6285 -2.3701 -2.3657 -1.8492 -1.8344 0.3766 0.4542 0.8400 0.9503 1.5813 1.6839 1.8218 1.9382 5.8510 5.8962 6.9976 7.0246 8.0667 8.0766 9.0892 9.1008 k = 0.2547 0.1630 0.9828 ( 3867 PWs) bands (ev): -11.8398 -11.8395 -9.5719 -9.5714 -8.1026 -8.1026 -3.6241 -3.6233 -2.3771 -2.3731 -1.8524 -1.8374 0.3795 0.4598 0.8575 0.9668 1.5839 1.6848 1.8326 1.9517 5.8491 5.8937 6.9917 7.0182 8.0357 8.0422 9.0581 9.0694 k = 0.2642 0.1419 0.9828 ( 3869 PWs) bands (ev): -11.8406 -11.8404 -9.5694 -9.5690 -8.1067 -8.1067 -3.6207 -3.6194 -2.3844 -2.3807 -1.8551 -1.8399 0.3832 0.4659 0.8744 0.9825 1.5829 1.6825 1.8425 1.9634 5.8462 5.8900 6.9844 7.0103 8.0097 8.0130 9.0373 9.0484 k = 0.2736 0.1207 0.9828 ( 3873 PWs) bands (ev): -11.8412 -11.8411 -9.5667 -9.5663 -8.1105 -8.1105 -3.6188 -3.6171 -2.3919 -2.3886 -1.8572 -1.8419 0.3875 0.4727 0.8908 0.9974 1.5785 1.6770 1.8510 1.9729 5.8424 5.8851 6.9760 7.0011 7.9888 7.9891 9.0273 9.0381 k = 0.2830 0.0995 0.9828 ( 3869 PWs) bands (ev): -11.8415 -11.8414 -9.5636 -9.5633 -8.1140 -8.1140 -3.6183 -3.6161 -2.3997 -2.3967 -1.8589 -1.8435 0.3925 0.4799 0.9066 1.0117 1.5712 1.6687 1.8573 1.9797 5.8377 5.8790 6.9665 6.9907 7.9707 7.9732 9.0285 9.0390 k = 0.2925 0.0783 0.9828 ( 3867 PWs) bands (ev): -11.8416 -11.8415 -9.5602 -9.5599 -8.1173 -8.1172 -3.6192 -3.6167 -2.4077 -2.4050 -1.8600 -1.8446 0.3982 0.4876 0.9220 1.0255 1.5612 1.6578 1.8611 1.9835 5.8320 5.8717 6.9561 6.9792 7.9579 7.9631 9.0409 9.0512 k = 0.3019 0.0572 0.9828 ( 3861 PWs) bands (ev): -11.8414 -11.8414 -9.5564 -9.5561 -8.1202 -8.1201 -3.6216 -3.6186 -2.4159 -2.4136 -1.8606 -1.8452 0.4047 0.4958 0.9371 1.0389 1.5488 1.6444 1.8621 1.9841 5.8255 5.8634 6.9448 6.9668 7.9508 7.9584 9.0647 9.0747 k = 0.3113 0.0360 0.9828 ( 3859 PWs) bands (ev): -11.8409 -11.8409 -9.5523 -9.5520 -8.1229 -8.1228 -3.6253 -3.6219 -2.4243 -2.4223 -1.8606 -1.8454 0.4118 0.5044 0.9518 1.0519 1.5343 1.6287 1.8601 1.9814 5.8181 5.8541 6.9329 6.9536 7.9496 7.9593 9.0999 9.1095 k = 0.3208 0.0148 0.9828 ( 3868 PWs) bands (ev): -11.8403 -11.8402 -9.5478 -9.5476 -8.1253 -8.1252 -3.6303 -3.6266 -2.4330 -2.4313 -1.8602 -1.8451 0.4195 0.5134 0.9661 1.0644 1.5181 1.6110 1.8550 1.9755 5.8100 5.8439 6.9205 6.9398 7.9541 7.9657 9.1461 9.1554 k = 0.3302-0.0064 0.9828 ( 3868 PWs) bands (ev): -11.8394 -11.8393 -9.5431 -9.5429 -8.1275 -8.1273 -3.6365 -3.6327 -2.4418 -2.4403 -1.8591 -1.8443 0.4278 0.5225 0.9802 1.0765 1.5003 1.5914 1.8470 1.9663 5.8012 5.8329 6.9076 6.9256 7.9644 7.9776 9.2030 9.2120 k = 0.3396-0.0276 0.9828 ( 3866 PWs) bands (ev): -11.8383 -11.8382 -9.5380 -9.5378 -8.1294 -8.1292 -3.6440 -3.6399 -2.4507 -2.4495 -1.8576 -1.8431 0.4366 0.5318 0.9938 1.0881 1.4813 1.5703 1.8362 1.9542 5.7918 5.8212 6.8945 6.9110 7.9804 7.9948 9.2704 9.2789 k = 0.3491-0.0487 0.9828 ( 3866 PWs) bands (ev): -11.8370 -11.8369 -9.5326 -9.5325 -8.1311 -8.1308 -3.6526 -3.6483 -2.4597 -2.4587 -1.8555 -1.8414 0.4458 0.5411 1.0071 1.0991 1.4613 1.5478 1.8229 1.9394 5.7818 5.8089 6.8811 6.8962 8.0018 8.0172 9.3477 9.3556 k = 0.3585-0.0699 0.9828 ( 3868 PWs) bands (ev): -11.8356 -11.8354 -9.5270 -9.5269 -8.1325 -8.1322 -3.6623 -3.6579 -2.4687 -2.4679 -1.8529 -1.8393 0.4554 0.5502 1.0199 1.1094 1.4406 1.5242 1.8077 1.9223 5.7712 5.7961 6.8676 6.8813 8.0285 8.0445 9.4341 9.4414 k = 0.3679-0.0911 0.9828 ( 3862 PWs) bands (ev): -11.8340 -11.8338 -9.5211 -9.5210 -8.1337 -8.1334 -3.6729 -3.6684 -2.4777 -2.4772 -1.8499 -1.8367 0.4652 0.5590 1.0321 1.1188 1.4196 1.4997 1.7909 1.9033 5.7602 5.7828 6.8541 6.8664 8.0601 8.0765 9.5291 9.5357 k = 0.3774-0.1123 0.9828 ( 3859 PWs) bands (ev): -11.8323 -11.8321 -9.5149 -9.5149 -8.1347 -8.1344 -3.6843 -3.6798 -2.4867 -2.4863 -1.8463 -1.8338 0.4751 0.5673 1.0438 1.1272 1.3985 1.4747 1.7732 1.8829 5.7487 5.7691 6.8405 6.8516 8.0961 8.1125 9.6317 9.6374 k = 0.3868-0.1335 0.9828 ( 3861 PWs) bands (ev): -11.8305 -11.8303 -9.5086 -9.5085 -8.1354 -8.1352 -3.6965 -3.6920 -2.4956 -2.4953 -1.8423 -1.8304 0.4851 0.5750 1.0547 1.1344 1.3775 1.4493 1.7552 1.8616 5.7368 5.7550 6.8270 6.8368 8.1361 8.1522 9.7407 9.7455 k = 0.3962-0.1546 0.9828 ( 3863 PWs) bands (ev): -11.8287 -11.8284 -9.5020 -9.5020 -8.1360 -8.1358 -3.7093 -3.7049 -2.5044 -2.5043 -1.8378 -1.8267 0.4950 0.5818 1.0647 1.1402 1.3569 1.4240 1.7375 1.8399 5.7245 5.7407 6.8136 6.8222 8.1793 8.1949 9.8548 9.8584 k = 0.4057-0.1758 0.9828 ( 3862 PWs) bands (ev): -11.8268 -11.8265 -9.4954 -9.4954 -8.1364 -8.1362 -3.7226 -3.7183 -2.5131 -2.5130 -1.8329 -1.8226 0.5046 0.5876 1.0738 1.1446 1.3369 1.3989 1.7209 1.8184 5.7118 5.7260 6.8004 6.8078 8.2251 8.2399 9.9701 9.9714 k = 0.4151-0.1970 0.9828 ( 3858 PWs) bands (ev): -11.8249 -11.8247 -9.4886 -9.4886 -8.1366 -8.1364 -3.7362 -3.7321 -2.5217 -2.5216 -1.8276 -1.8181 0.5138 0.5921 1.0817 1.1473 1.3177 1.3744 1.7061 1.7975 5.6988 5.7112 6.7873 6.7937 8.2724 8.2861 9.9918 9.9956 k = 0.4245-0.2182 0.9828 ( 3854 PWs) bands (ev): -11.8231 -11.8228 -9.4817 -9.4817 -8.1367 -8.1364 -3.7500 -3.7462 -2.5301 -2.5301 -1.8219 -1.8133 0.5226 0.5952 1.0884 1.1484 1.2992 1.3507 1.6936 1.7779 5.6855 5.6961 6.7745 6.7799 8.3202 8.3326 9.9464 9.9469 k = 0.4340-0.2393 0.9828 ( 3844 PWs) bands (ev): -11.8214 -11.8211 -9.4748 -9.4748 -8.1366 -8.1363 -3.7639 -3.7604 -2.5384 -2.5384 -1.8158 -1.8082 0.5308 0.5967 1.0937 1.1479 1.2818 1.3283 1.6840 1.7599 5.6719 5.6809 6.7619 6.7664 8.3672 8.3781 9.9008 9.9026 k = 0.4434-0.2605 0.9828 ( 3846 PWs) bands (ev): -11.8197 -11.8195 -9.4679 -9.4679 -8.1363 -8.1361 -3.7777 -3.7746 -2.5465 -2.5465 -1.8093 -1.8027 0.5383 0.5966 1.0974 1.1457 1.2656 1.3072 1.6776 1.7441 5.6581 5.6655 6.7496 6.7533 8.4120 8.4212 9.8604 9.8638 k = 0.4528-0.2817 0.9828 ( 3850 PWs) bands (ev): -11.8183 -11.8181 -9.4610 -9.4609 -8.1359 -8.1357 -3.7913 -3.7886 -2.5545 -2.5545 -1.8025 -1.7969 0.5450 0.5949 1.0995 1.1416 1.2512 1.2880 1.6746 1.7306 5.6440 5.6500 6.7377 6.7406 8.4529 8.4605 9.8275 9.8318 k = 0.4623-0.3029 0.9828 ( 3848 PWs) bands (ev): -11.8170 -11.8169 -9.4541 -9.4541 -8.1354 -8.1352 -3.8046 -3.8024 -2.5623 -2.5623 -1.7953 -1.7908 0.5509 0.5916 1.1000 1.1353 1.2394 1.2708 1.6748 1.7198 5.6297 5.6343 6.7263 6.7285 8.4887 8.4945 9.8033 9.8078 k = 0.4717-0.3241 0.9828 ( 3845 PWs) bands (ev): -11.8160 -11.8159 -9.4474 -9.4473 -8.1347 -8.1346 -3.8174 -3.8157 -2.5700 -2.5700 -1.7878 -1.7844 0.5559 0.5869 1.0987 1.1264 1.2310 1.2560 1.6782 1.7117 5.6153 5.6186 6.7152 6.7168 8.5178 8.5219 9.7885 9.7927 k = 0.4811-0.3452 0.9828 ( 3847 PWs) bands (ev): -11.8153 -11.8152 -9.4408 -9.4407 -8.1339 -8.1338 -3.8296 -3.8284 -2.5776 -2.5776 -1.7799 -1.7777 0.5601 0.5809 1.0958 1.1148 1.2264 1.2439 1.6844 1.7065 5.6007 5.6029 6.7047 6.7057 8.5394 8.5420 9.7836 9.7868 k = 0.4906-0.3664 0.9828 ( 3850 PWs) bands (ev): -11.8148 -11.8148 -9.4343 -9.4343 -8.1330 -8.1329 -3.8411 -3.8405 -2.5850 -2.5850 -1.7717 -1.7706 0.5636 0.5740 1.0913 1.1009 1.2256 1.2345 1.6931 1.7039 5.5860 5.5871 6.6948 6.6952 8.5531 8.5543 9.7879 9.7898 k = 0.5000-0.3876 0.9828 ( 3852 PWs) bands (ev): -11.8147 -11.8147 -9.4281 -9.4281 -8.1319 -8.1319 -3.8518 -3.8518 -2.5924 -2.5924 -1.7632 -1.7632 0.5664 0.5664 1.0856 1.0856 1.2280 1.2280 1.7039 1.7039 5.5713 5.5713 6.6855 6.6855 8.5590 8.5590 9.8004 9.8004 k = 0.5000-0.3876 0.9828 ( 3852 PWs) bands (ev): -11.8147 -11.8147 -9.4281 -9.4281 -8.1319 -8.1319 -3.8518 -3.8518 -2.5924 -2.5924 -1.7632 -1.7632 0.5664 0.5664 1.0856 1.0856 1.2280 1.2280 1.7039 1.7039 5.5713 5.5713 6.6855 6.6855 8.5590 8.5590 9.8004 9.8004 k = 0.5000-0.4014 0.9643 ( 3856 PWs) bands (ev): -11.8151 -11.8151 -9.4172 -9.4172 -8.1296 -8.1296 -3.8708 -3.8708 -2.6052 -2.6052 -1.7477 -1.7477 0.5612 0.5612 1.0650 1.0650 1.2274 1.2274 1.7161 1.7161 5.5445 5.5445 6.6693 6.6693 8.5635 8.5635 9.8221 9.8221 k = 0.5000-0.4153 0.9457 ( 3850 PWs) bands (ev): -11.8159 -11.8159 -9.4068 -9.4068 -8.1265 -8.1265 -3.8894 -3.8894 -2.6169 -2.6169 -1.7309 -1.7309 0.5552 0.5552 1.0438 1.0438 1.2274 1.2274 1.7284 1.7284 5.5199 5.5199 6.6546 6.6546 8.5704 8.5704 9.8315 9.8315 k = 0.5000-0.4291 0.9272 ( 3858 PWs) bands (ev): -11.8170 -11.8170 -9.3970 -9.3970 -8.1228 -8.1228 -3.9076 -3.9076 -2.6276 -2.6276 -1.7131 -1.7131 0.5487 0.5487 1.0224 1.0224 1.2277 1.2277 1.7407 1.7407 5.4978 5.4978 6.6412 6.6412 8.5797 8.5797 9.8278 9.8278 k = 0.5000-0.4430 0.9087 ( 3860 PWs) bands (ev): -11.8185 -11.8185 -9.3876 -9.3876 -8.1186 -8.1186 -3.9253 -3.9253 -2.6371 -2.6371 -1.6944 -1.6944 0.5416 0.5416 1.0009 1.0009 1.2278 1.2278 1.7528 1.7528 5.4786 5.4786 6.6292 6.6292 8.5911 8.5911 9.8109 9.8109 k = 0.5000-0.4568 0.8902 ( 3872 PWs) bands (ev): -11.8202 -11.8202 -9.3788 -9.3788 -8.1139 -8.1139 -3.9424 -3.9424 -2.6455 -2.6455 -1.6747 -1.6747 0.5341 0.5341 0.9797 0.9797 1.2275 1.2275 1.7644 1.7644 5.4624 5.4624 6.6188 6.6188 8.6044 8.6044 9.7807 9.7807 k = 0.5000-0.4707 0.8717 ( 3868 PWs) bands (ev): -11.8222 -11.8222 -9.3705 -9.3705 -8.1087 -8.1087 -3.9589 -3.9589 -2.6529 -2.6529 -1.6543 -1.6543 0.5264 0.5264 0.9590 0.9590 1.2265 1.2265 1.7753 1.7753 5.4495 5.4495 6.6097 6.6097 8.6196 8.6196 9.7341 9.7341 k = 0.5000-0.4845 0.8531 ( 3868 PWs) bands (ev): -11.8243 -11.8243 -9.3627 -9.3627 -8.1033 -8.1033 -3.9748 -3.9748 -2.6592 -2.6592 -1.6334 -1.6334 0.5185 0.5185 0.9388 0.9388 1.2249 1.2249 1.7855 1.7855 5.4399 5.4399 6.6022 6.6022 8.6363 8.6363 9.6594 9.6594 k = 0.5000-0.4984 0.8346 ( 3860 PWs) bands (ev): -11.8266 -11.8266 -9.3555 -9.3555 -8.0977 -8.0977 -3.9900 -3.9900 -2.6645 -2.6645 -1.6121 -1.6121 0.5105 0.5105 0.9193 0.9193 1.2224 1.2224 1.7949 1.7949 5.4337 5.4337 6.5960 6.5960 8.6544 8.6544 9.5612 9.5612 k = 0.5000-0.5122 0.8161 ( 3866 PWs) bands (ev): -11.8290 -11.8290 -9.3487 -9.3487 -8.0919 -8.0919 -4.0045 -4.0045 -2.6688 -2.6688 -1.5905 -1.5905 0.5026 0.5026 0.9005 0.9005 1.2190 1.2190 1.8034 1.8034 5.4307 5.4307 6.5912 6.5912 8.6736 8.6736 9.4588 9.4588 k = 0.5000-0.5261 0.7976 ( 3874 PWs) bands (ev): -11.8315 -11.8315 -9.3425 -9.3425 -8.0860 -8.0860 -4.0183 -4.0183 -2.6723 -2.6723 -1.5690 -1.5690 0.4948 0.4948 0.8826 0.8826 1.2147 1.2147 1.8109 1.8109 5.4308 5.4308 6.5877 6.5877 8.6936 8.6936 9.3586 9.3586 k = 0.5000-0.5399 0.7791 ( 3878 PWs) bands (ev): -11.8340 -11.8340 -9.3367 -9.3367 -8.0802 -8.0802 -4.0312 -4.0312 -2.6750 -2.6750 -1.5477 -1.5477 0.4872 0.4872 0.8657 0.8657 1.2097 1.2097 1.8175 1.8175 5.4339 5.4339 6.5853 6.5853 8.7143 8.7143 9.2626 9.2626 k = 0.5000-0.5538 0.7605 ( 3882 PWs) bands (ev): -11.8365 -11.8365 -9.3314 -9.3314 -8.0745 -8.0745 -4.0434 -4.0434 -2.6769 -2.6769 -1.5267 -1.5267 0.4799 0.4799 0.8498 0.8498 1.2039 1.2039 1.8233 1.8233 5.4395 5.4395 6.5841 6.5841 8.7351 8.7351 9.1717 9.1717 k = 0.5000-0.5676 0.7420 ( 3882 PWs) bands (ev): -11.8390 -11.8390 -9.3266 -9.3266 -8.0689 -8.0689 -4.0546 -4.0546 -2.6782 -2.6782 -1.5064 -1.5064 0.4729 0.4729 0.8350 0.8350 1.1977 1.1977 1.8281 1.8281 5.4473 5.4473 6.5838 6.5838 8.7560 8.7560 9.0866 9.0866 k = 0.5000-0.5815 0.7235 ( 3890 PWs) bands (ev): -11.8414 -11.8414 -9.3223 -9.3223 -8.0636 -8.0636 -4.0650 -4.0650 -2.6790 -2.6790 -1.4869 -1.4869 0.4663 0.4663 0.8212 0.8212 1.1910 1.1910 1.8321 1.8321 5.4569 5.4569 6.5843 6.5843 8.7765 8.7765 9.0077 9.0077 k = 0.5000-0.5953 0.7050 ( 3894 PWs) bands (ev): -11.8436 -11.8436 -9.3184 -9.3184 -8.0586 -8.0586 -4.0745 -4.0745 -2.6793 -2.6793 -1.4685 -1.4685 0.4601 0.4601 0.8087 0.8087 1.1841 1.1841 1.8353 1.8353 5.4678 5.4678 6.5855 6.5855 8.7961 8.7961 8.9355 8.9355 k = 0.5000-0.6091 0.6865 ( 3898 PWs) bands (ev): -11.8457 -11.8457 -9.3149 -9.3149 -8.0540 -8.0540 -4.0831 -4.0831 -2.6792 -2.6792 -1.4513 -1.4513 0.4545 0.4545 0.7974 0.7974 1.1773 1.1773 1.8379 1.8379 5.4795 5.4795 6.5872 6.5872 8.8136 8.8136 8.8714 8.8714 k = 0.5000-0.6230 0.6679 ( 3894 PWs) bands (ev): -11.8476 -11.8476 -9.3119 -9.3119 -8.0497 -8.0497 -4.0907 -4.0907 -2.6789 -2.6789 -1.4356 -1.4356 0.4494 0.4494 0.7873 0.7873 1.1707 1.1707 1.8399 1.8399 5.4916 5.4916 6.5893 6.5893 8.8053 8.8053 8.8388 8.8388 k = 0.5000-0.6368 0.6494 ( 3886 PWs) bands (ev): -11.8493 -11.8493 -9.3093 -9.3093 -8.0459 -8.0459 -4.0973 -4.0973 -2.6785 -2.6785 -1.4216 -1.4216 0.4450 0.4450 0.7785 0.7785 1.1645 1.1645 1.8414 1.8414 5.5033 5.5033 6.5915 6.5915 8.7574 8.7574 8.8515 8.8515 k = 0.5000-0.6507 0.6309 ( 3890 PWs) bands (ev): -11.8508 -11.8508 -9.3071 -9.3071 -8.0427 -8.0427 -4.1029 -4.1029 -2.6779 -2.6779 -1.4094 -1.4094 0.4411 0.4411 0.7710 0.7710 1.1589 1.1589 1.8425 1.8425 5.5143 5.5143 6.5937 6.5937 8.7143 8.7143 8.8652 8.8652 k = 0.5000-0.6645 0.6124 ( 3886 PWs) bands (ev): -11.8521 -11.8521 -9.3053 -9.3053 -8.0400 -8.0400 -4.1075 -4.1075 -2.6773 -2.6773 -1.3992 -1.3992 0.4379 0.4379 0.7648 0.7648 1.1540 1.1540 1.8432 1.8432 5.5241 5.5241 6.5958 6.5958 8.6785 8.6785 8.8770 8.8770 k = 0.5000-0.6784 0.5939 ( 3886 PWs) bands (ev): -11.8531 -11.8531 -9.3039 -9.3039 -8.0378 -8.0378 -4.1111 -4.1111 -2.6768 -2.6768 -1.3911 -1.3911 0.4354 0.4354 0.7600 0.7600 1.1501 1.1501 1.8437 1.8437 5.5322 5.5322 6.5976 6.5976 8.6505 8.6505 8.8864 8.8864 k = 0.5000-0.6922 0.5753 ( 3886 PWs) bands (ev): -11.8538 -11.8538 -9.3030 -9.3030 -8.0363 -8.0363 -4.1137 -4.1137 -2.6764 -2.6764 -1.3852 -1.3852 0.4336 0.4336 0.7565 0.7565 1.1472 1.1472 1.8440 1.8440 5.5382 5.5382 6.5990 6.5990 8.6303 8.6303 8.8933 8.8933 k = 0.5000-0.7061 0.5568 ( 3890 PWs) bands (ev): -11.8542 -11.8542 -9.3024 -9.3024 -8.0353 -8.0353 -4.1153 -4.1153 -2.6761 -2.6761 -1.3817 -1.3817 0.4325 0.4325 0.7545 0.7545 1.1455 1.1455 1.8442 1.8442 5.5420 5.5420 6.5998 6.5998 8.6182 8.6182 8.8974 8.8974 k = 0.5000-0.7199 0.5383 ( 3886 PWs) bands (ev): -11.8543 -11.8543 -9.3022 -9.3022 -8.0350 -8.0350 -4.1158 -4.1158 -2.6760 -2.6760 -1.3805 -1.3805 0.4321 0.4321 0.7538 0.7538 1.1449 1.1449 1.8443 1.8443 5.5432 5.5432 6.6001 6.6001 8.6142 8.6142 8.8988 8.8988 k = 1.0000-0.4972 0.3718 ( 3874 PWs) bands (ev): -11.7860 -11.7860 -9.6294 -9.6294 -7.7620 -7.7620 -4.0848 -4.0848 -2.0676 -2.0676 -1.6559 -1.6559 -0.0542 -0.0542 0.4586 0.4586 1.3974 1.3974 1.7498 1.7498 5.2848 5.2848 6.2376 6.2376 9.0616 9.0616 9.7327 9.7327 k = 1.0000-0.4833 0.3903 ( 3878 PWs) bands (ev): -11.7860 -11.7860 -9.6291 -9.6291 -7.7628 -7.7628 -4.0843 -4.0843 -2.0679 -2.0679 -1.6561 -1.6561 -0.0532 -0.0532 0.4581 0.4581 1.3971 1.3971 1.7492 1.7492 5.2866 5.2866 6.2404 6.2404 9.0650 9.0650 9.7336 9.7336 k = 1.0000-0.4695 0.4088 ( 3866 PWs) bands (ev): -11.7858 -11.7858 -9.6285 -9.6285 -7.7650 -7.7650 -4.0828 -4.0828 -2.0690 -2.0690 -1.6567 -1.6567 -0.0503 -0.0503 0.4567 0.4567 1.3960 1.3960 1.7473 1.7473 5.2918 5.2918 6.2489 6.2489 9.0751 9.0751 9.7363 9.7363 k = 1.0000-0.4556 0.4274 ( 3866 PWs) bands (ev): -11.7855 -11.7855 -9.6275 -9.6275 -7.7688 -7.7688 -4.0803 -4.0803 -2.0708 -2.0708 -1.6578 -1.6578 -0.0456 -0.0456 0.4543 0.4543 1.3943 1.3943 1.7442 1.7442 5.3006 5.3006 6.2627 6.2627 9.0919 9.0919 9.7409 9.7409 k = 1.0000-0.4418 0.4459 ( 3870 PWs) bands (ev): -11.7851 -11.7851 -9.6260 -9.6260 -7.7741 -7.7741 -4.0769 -4.0769 -2.0735 -2.0735 -1.6593 -1.6593 -0.0389 -0.0389 0.4511 0.4511 1.3920 1.3920 1.7400 1.7400 5.3127 5.3127 6.2818 6.2818 9.1150 9.1150 9.7473 9.7473 k = 1.0000-0.4279 0.4644 ( 3866 PWs) bands (ev): -11.7846 -11.7846 -9.6242 -9.6242 -7.7807 -7.7807 -4.0724 -4.0724 -2.0769 -2.0769 -1.6612 -1.6612 -0.0303 -0.0303 0.4471 0.4471 1.3890 1.3890 1.7350 1.7350 5.3280 5.3280 6.3057 6.3057 9.1443 9.1443 9.7555 9.7555 k = 1.0000-0.4141 0.4829 ( 3866 PWs) bands (ev): -11.7840 -11.7840 -9.6219 -9.6219 -7.7887 -7.7887 -4.0671 -4.0671 -2.0812 -2.0812 -1.6635 -1.6635 -0.0199 -0.0199 0.4427 0.4427 1.3854 1.3854 1.7293 1.7293 5.3463 5.3463 6.3340 6.3340 9.1793 9.1793 9.7653 9.7653 k = 1.0000-0.4002 0.5015 ( 3850 PWs) bands (ev): -11.7833 -11.7833 -9.6193 -9.6193 -7.7980 -7.7980 -4.0607 -4.0607 -2.0864 -2.0864 -1.6663 -1.6663 -0.0076 -0.0076 0.4378 0.4378 1.3813 1.3813 1.7231 1.7231 5.3675 5.3675 6.3663 6.3663 9.2194 9.2194 9.7769 9.7769 k = 1.0000-0.3864 0.5200 ( 3854 PWs) bands (ev): -11.7826 -11.7826 -9.6163 -9.6163 -7.8085 -7.8085 -4.0534 -4.0534 -2.0926 -2.0926 -1.6694 -1.6694 0.0065 0.0065 0.4328 0.4328 1.3766 1.3766 1.7166 1.7166 5.3912 5.3912 6.4020 6.4020 9.2640 9.2640 9.7900 9.7900 k = 1.0000-0.3725 0.5385 ( 3856 PWs) bands (ev): -11.7819 -11.7819 -9.6130 -9.6130 -7.8201 -7.8201 -4.0453 -4.0453 -2.0999 -2.0999 -1.6730 -1.6730 0.0225 0.0225 0.4278 0.4278 1.3716 1.3716 1.7102 1.7102 5.4171 5.4171 6.4405 6.4405 9.3121 9.3121 9.8046 9.8046 k = 1.0000-0.3587 0.5570 ( 3858 PWs) bands (ev): -11.7811 -11.7811 -9.6094 -9.6094 -7.8328 -7.8328 -4.0362 -4.0362 -2.1082 -2.1082 -1.6769 -1.6769 0.0403 0.0403 0.4230 0.4230 1.3663 1.3663 1.7040 1.7040 5.4449 5.4449 6.4812 6.4812 9.3628 9.3628 9.8206 9.8206 k = 1.0000-0.3448 0.5756 ( 3866 PWs) bands (ev): -11.7805 -11.7805 -9.6054 -9.6054 -7.8464 -7.8464 -4.0263 -4.0263 -2.1177 -2.1177 -1.6813 -1.6813 0.0599 0.0599 0.4187 0.4187 1.3609 1.3609 1.6981 1.6981 5.4742 5.4742 6.5233 6.5233 9.4146 9.4146 9.8379 9.8379 k = 1.0000-0.3309 0.5941 ( 3866 PWs) bands (ev): -11.7798 -11.7798 -9.6012 -9.6012 -7.8607 -7.8607 -4.0155 -4.0155 -2.1285 -2.1285 -1.6860 -1.6860 0.0812 0.0812 0.4151 0.4151 1.3555 1.3555 1.6928 1.6928 5.5047 5.5047 6.5664 6.5664 9.4657 9.4657 9.8564 9.8564 k = 1.0000-0.3171 0.6126 ( 3864 PWs) bands (ev): -11.7793 -11.7793 -9.5968 -9.5968 -7.8758 -7.8758 -4.0039 -4.0039 -2.1404 -2.1404 -1.6911 -1.6911 0.1043 0.1043 0.4125 0.4125 1.3503 1.3503 1.6882 1.6882 5.5357 5.5357 6.6097 6.6097 9.5141 9.5141 9.8759 9.8759 k = 1.0000-0.3032 0.6312 ( 3868 PWs) bands (ev): -11.7790 -11.7790 -9.5921 -9.5921 -7.8914 -7.8914 -3.9915 -3.9915 -2.1536 -2.1536 -1.6965 -1.6965 0.1291 0.1291 0.4110 0.4110 1.3455 1.3455 1.6844 1.6844 5.5669 5.5669 6.6526 6.6526 9.5574 9.5574 9.8962 9.8962 k = 1.0000-0.2894 0.6497 ( 3866 PWs) bands (ev): -11.7788 -11.7788 -9.5872 -9.5872 -7.9074 -7.9074 -3.9784 -3.9784 -2.1681 -2.1681 -1.7022 -1.7022 0.1555 0.1555 0.4109 0.4109 1.3412 1.3412 1.6814 1.6814 5.5976 5.5976 6.6944 6.6944 9.5929 9.5929 9.9173 9.9173 k = 0.0000 0.7348 0.9828 ( 3866 PWs) bands (ev): -11.7788 -11.7788 -9.5872 -9.5872 -7.9074 -7.9074 -3.9784 -3.9784 -2.1681 -2.1681 -1.7022 -1.7022 0.1555 0.1555 0.4109 0.4109 1.3412 1.3412 1.6814 1.6814 5.5976 5.5976 6.6944 6.6944 9.5929 9.5929 9.9173 9.9173 k = 0.0192 0.7386 0.9700 ( 3864 PWs) bands (ev): -11.7790 -11.7789 -9.5848 -9.5846 -7.9138 -7.9135 -3.9738 -3.9738 -2.1838 -2.1700 -1.7077 -1.6963 0.1624 0.1690 0.4023 0.4234 1.3383 1.3422 1.6766 1.6843 5.6050 5.6132 6.7040 6.7079 9.6029 9.6053 9.8857 9.8906 k = 0.0385 0.7424 0.9571 ( 3867 PWs) bands (ev): -11.7796 -11.7794 -9.5809 -9.5805 -7.9212 -7.9207 -3.9693 -3.9693 -2.2053 -2.1790 -1.7087 -1.6871 0.1708 0.1841 0.3974 0.4393 1.3361 1.3440 1.6720 1.6873 5.6145 5.6303 6.7080 6.7156 9.6137 9.6180 9.8142 9.8208 k = 0.0577 0.7462 0.9443 ( 3865 PWs) bands (ev): -11.7805 -11.7803 -9.5755 -9.5751 -7.9296 -7.9289 -3.9648 -3.9648 -2.2312 -2.1947 -1.7057 -1.6757 0.1808 0.2003 0.3966 0.4579 1.3351 1.3463 1.6674 1.6907 5.6256 5.6487 6.7065 6.7179 9.6240 9.6294 9.7334 9.7402 k = 0.0769 0.7500 0.9315 ( 3864 PWs) bands (ev): -11.7818 -11.7815 -9.5689 -9.5683 -7.9390 -7.9380 -3.9605 -3.9605 -2.2603 -2.2158 -1.6997 -1.6634 0.1923 0.2170 0.4001 0.4788 1.3353 1.3488 1.6631 1.6946 5.6380 5.6679 6.6995 6.7150 9.6245 9.6252 9.6645 9.6666 k = 0.0962 0.7537 0.9187 ( 3856 PWs) bands (ev): -11.7834 -11.7830 -9.5611 -9.5604 -7.9492 -7.9480 -3.9562 -3.9562 -2.2913 -2.2410 -1.6918 -1.6511 0.2052 0.2338 0.4083 0.5017 1.3367 1.3510 1.6594 1.6996 5.6508 5.6875 6.6878 6.7076 9.5557 9.5623 9.6552 9.6590 k = 0.1154 0.7575 0.9059 ( 3862 PWs) bands (ev): -11.7852 -11.7848 -9.5524 -9.5515 -7.9601 -7.9588 -3.9520 -3.9520 -2.3234 -2.2691 -1.6833 -1.6396 0.2195 0.2502 0.4215 0.5263 1.3391 1.3526 1.6564 1.7059 5.6635 5.7068 6.6719 6.6966 9.4742 9.4811 9.6626 9.6638 k = 0.1346 0.7613 0.8931 ( 3861 PWs) bands (ev): -11.7872 -11.7867 -9.5428 -9.5418 -7.9716 -7.9701 -3.9478 -3.9478 -2.3557 -2.2988 -1.6749 -1.6295 0.2350 0.2661 0.4396 0.5521 1.3421 1.3529 1.6545 1.7137 5.6752 5.7249 6.6529 6.6830 9.3935 9.4004 9.6665 9.6702 k = 0.1538 0.7651 0.8803 ( 3869 PWs) bands (ev): -11.7893 -11.7888 -9.5325 -9.5315 -7.9836 -7.9820 -3.9437 -3.9437 -2.3875 -2.3293 -1.6676 -1.6213 0.2519 0.2817 0.4625 0.5792 1.3452 1.3517 1.6542 1.7231 5.6850 5.7411 6.6320 6.6680 9.3151 9.3218 9.6663 9.6768 k = 0.1731 0.7688 0.8675 ( 3869 PWs) bands (ev): -11.7916 -11.7911 -9.5218 -9.5207 -7.9958 -7.9942 -3.9395 -3.9395 -2.4183 -2.3598 -1.6617 -1.6153 0.2698 0.2971 0.4896 0.6074 1.3478 1.3486 1.6556 1.7340 5.6922 5.7542 6.6107 6.6528 9.2394 9.2459 9.6643 9.6827 k = 0.1923 0.7726 0.8547 ( 3871 PWs) bands (ev): -11.7939 -11.7934 -9.5108 -9.5097 -8.0083 -8.0066 -3.9354 -3.9353 -2.4476 -2.3896 -1.6577 -1.6116 0.2888 0.3128 0.5204 0.6364 1.3437 1.3495 1.6589 1.7460 5.6958 5.7632 6.5906 6.6388 9.1668 9.1730 9.6616 9.6888 k = 0.2115 0.7764 0.8419 ( 3869 PWs) bands (ev): -11.7962 -11.7957 -9.4996 -9.4985 -8.0208 -8.0190 -3.9312 -3.9311 -2.4750 -2.4183 -1.6557 -1.6105 0.3087 0.3291 0.5543 0.6664 1.3368 1.3497 1.6641 1.7586 5.6952 5.7671 6.5732 6.6270 9.0975 9.1035 9.6598 9.6958 k = 0.2308 0.7802 0.8290 ( 3872 PWs) bands (ev): -11.7985 -11.7980 -9.4887 -9.4876 -8.0331 -8.0314 -3.9269 -3.9268 -2.5004 -2.4454 -1.6559 -1.6119 0.3295 0.3462 0.5908 0.6971 1.3283 1.3482 1.6709 1.7713 5.6903 5.7653 6.5597 6.6183 9.0317 9.0374 9.6603 9.7046 k = 0.2500 0.7839 0.8162 ( 3870 PWs) bands (ev): -11.8008 -11.8003 -9.4780 -9.4769 -8.0453 -8.0435 -3.9225 -3.9225 -2.5234 -2.4706 -1.6583 -1.6158 0.3509 0.3642 0.6294 0.7285 1.3182 1.3450 1.6789 1.7834 5.6809 5.7576 6.5511 6.6131 8.9697 8.9750 9.6640 9.7160 k = 0.2692 0.7877 0.8034 ( 3868 PWs) bands (ev): -11.8029 -11.8024 -9.4678 -9.4667 -8.0570 -8.0553 -3.9180 -3.9180 -2.5438 -2.4937 -1.6626 -1.6220 0.3729 0.3830 0.6698 0.7604 1.3070 1.3403 1.6873 1.7940 5.6677 5.7442 6.5477 6.6116 8.9116 8.9166 9.6715 9.7303 k = 0.2885 0.7915 0.7906 ( 3866 PWs) bands (ev): -11.8049 -11.8045 -9.4582 -9.4573 -8.0681 -8.0666 -3.9135 -3.9134 -2.5615 -2.5145 -1.6688 -1.6303 0.3952 0.4026 0.7114 0.7925 1.2948 1.3344 1.6954 1.8026 5.6515 5.7261 6.5495 6.6136 8.8575 8.8621 9.6829 9.7475 k = 0.3077 0.7953 0.7778 ( 3868 PWs) bands (ev): -11.8068 -11.8064 -9.4496 -9.4486 -8.0787 -8.0772 -3.9087 -3.9087 -2.5765 -2.5329 -1.6765 -1.6404 0.4175 0.4227 0.7540 0.8248 1.2821 1.3276 1.7024 1.8085 5.6333 5.7045 6.5556 6.6184 8.8076 8.8118 9.6978 9.7670 k = 0.3269 0.7991 0.7650 ( 3866 PWs) bands (ev): -11.8085 -11.8081 -9.4419 -9.4410 -8.0884 -8.0870 -3.9039 -3.9038 -2.5888 -2.5488 -1.6855 -1.6521 0.4397 0.4430 0.7972 0.8569 1.2692 1.3202 1.7079 1.8111 5.6145 5.6809 6.5654 6.6254 8.7619 8.7658 9.7153 9.7873 k = 0.3462 0.8028 0.7522 ( 3860 PWs) bands (ev): -11.8100 -11.8096 -9.4353 -9.4345 -8.0972 -8.0960 -3.8988 -3.8988 -2.5982 -2.5622 -1.6954 -1.6649 0.4613 0.4632 0.8405 0.8884 1.2564 1.3125 1.7112 1.8102 5.5963 5.6570 6.5778 6.6338 8.7207 8.7242 9.7341 9.8066 k = 0.3654 0.8066 0.7394 ( 3852 PWs) bands (ev): -11.8112 -11.8109 -9.4299 -9.4292 -8.1051 -8.1040 -3.8936 -3.8936 -2.6050 -2.5731 -1.7058 -1.6786 0.4820 0.4827 0.8833 0.9192 1.2442 1.3047 1.7123 1.8054 5.5799 5.6340 6.5918 6.6429 8.6840 8.6870 9.7528 9.8226 k = 0.3846 0.8104 0.7266 ( 3860 PWs) bands (ev): -11.8123 -11.8121 -9.4258 -9.4252 -8.1120 -8.1111 -3.8882 -3.8882 -2.6092 -2.5817 -1.7164 -1.6927 0.5013 0.5013 0.9253 0.9487 1.2329 1.2967 1.7113 1.7970 5.5663 5.6133 6.6067 6.6520 8.6518 8.6545 9.7697 9.8333 k = 0.4038 0.8142 0.7137 ( 3856 PWs) bands (ev): -11.8132 -11.8130 -9.4230 -9.4225 -8.1178 -8.1170 -3.8826 -3.8826 -2.6110 -2.5880 -1.7268 -1.7068 0.5183 0.5188 0.9654 0.9769 1.2230 1.2885 1.7087 1.7850 5.5562 5.5958 6.6217 6.6606 8.6244 8.6266 9.7838 9.8382 k = 0.4231 0.8179 0.7009 ( 3859 PWs) bands (ev): -11.8139 -11.8137 -9.4215 -9.4212 -8.1226 -8.1220 -3.8769 -3.8768 -2.6106 -2.5922 -1.7365 -1.7205 0.5334 0.5341 1.0028 1.0034 1.2151 1.2794 1.7053 1.7703 5.5504 5.5822 6.6364 6.6682 8.6016 8.6034 9.7943 9.8375 k = 0.4423 0.8217 0.6881 ( 3855 PWs) bands (ev): -11.8143 -11.8142 -9.4214 -9.4211 -8.1263 -8.1259 -3.8709 -3.8709 -2.6082 -2.5945 -1.7454 -1.7333 0.5461 0.5469 1.0280 1.0357 1.2102 1.2691 1.7020 1.7535 5.5490 5.5729 6.6503 6.6746 8.5837 8.5850 9.8011 9.8325 k = 0.4615 0.8255 0.6753 ( 3850 PWs) bands (ev): -11.8146 -11.8145 -9.4225 -9.4223 -8.1291 -8.1288 -3.8647 -3.8647 -2.6042 -2.5952 -1.7530 -1.7450 0.5560 0.5566 1.0504 1.0621 1.2099 1.2569 1.7001 1.7359 5.5522 5.5680 6.6632 6.6796 8.5706 8.5715 9.8042 9.8242 k = 0.4808 0.8293 0.6625 ( 3853 PWs) bands (ev): -11.8147 -11.8147 -9.4248 -9.4247 -8.1309 -8.1308 -3.8584 -3.8583 -2.5988 -2.5944 -1.7590 -1.7550 0.5628 0.5632 1.0701 1.0791 1.2157 1.2428 1.7005 1.7188 5.5597 5.5676 6.6750 6.6832 8.5623 8.5628 9.8040 9.8133 k = 0.5000 0.8330 0.6497 ( 3852 PWs) bands (ev): -11.8147 -11.8147 -9.4281 -9.4281 -8.1319 -8.1319 -3.8518 -3.8518 -2.5924 -2.5924 -1.7632 -1.7632 0.5664 0.5664 1.0856 1.0856 1.2280 1.2280 1.7039 1.7039 5.5713 5.5713 6.6855 6.6855 8.5590 8.5590 9.8004 9.8004 k = 0.5000 0.8330 0.6497 ( 3852 PWs) bands (ev): -11.8147 -11.8147 -9.4281 -9.4281 -8.1319 -8.1319 -3.8518 -3.8518 -2.5924 -2.5924 -1.7632 -1.7632 0.5664 0.5664 1.0856 1.0856 1.2280 1.2280 1.7039 1.7039 5.5713 5.5713 6.6855 6.6855 8.5590 8.5590 9.8004 9.8004 k = 0.5000 0.8192 0.6311 ( 3848 PWs) bands (ev): -11.8147 -11.8147 -9.4395 -9.4395 -8.1335 -8.1335 -3.8324 -3.8324 -2.5785 -2.5785 -1.7775 -1.7775 0.5707 0.5707 1.1050 1.1050 1.2298 1.2298 1.6924 1.6924 5.5999 5.5999 6.7029 6.7029 8.5571 8.5571 9.7679 9.7679 k = 0.5000 0.8053 0.6126 ( 3846 PWs) bands (ev): -11.8152 -11.8152 -9.4514 -9.4514 -8.1342 -8.1342 -3.8127 -3.8127 -2.5636 -2.5636 -1.7904 -1.7904 0.5741 0.5741 1.1228 1.1228 1.2335 1.2335 1.6817 1.6817 5.6297 5.6297 6.7215 6.7215 8.5580 8.5580 9.7263 9.7263 k = 0.5000 0.7914 0.5940 ( 3850 PWs) bands (ev): -11.8162 -11.8162 -9.4638 -9.4638 -8.1340 -8.1340 -3.7928 -3.7928 -2.5476 -2.5476 -1.8020 -1.8020 0.5765 0.5765 1.1381 1.1381 1.2396 1.2396 1.6723 1.6723 5.6603 5.6603 6.7412 6.7412 8.5616 8.5616 9.6777 9.6777 k = 0.5000 0.7776 0.5755 ( 3854 PWs) bands (ev): -11.8177 -11.8177 -9.4766 -9.4766 -8.1329 -8.1329 -3.7726 -3.7726 -2.5308 -2.5308 -1.8122 -1.8122 0.5778 0.5778 1.1505 1.1505 1.2486 1.2486 1.6647 1.6647 5.6910 5.6910 6.7619 6.7619 8.5682 8.5682 9.6242 9.6242 k = 0.5000 0.7637 0.5569 ( 3856 PWs) bands (ev): -11.8197 -11.8197 -9.4898 -9.4898 -8.1307 -8.1307 -3.7523 -3.7523 -2.5130 -2.5130 -1.8210 -1.8210 0.5781 0.5781 1.1600 1.1600 1.2604 1.2604 1.6592 1.6592 5.7212 5.7212 6.7833 6.7833 8.5777 8.5777 9.5675 9.5675 k = 0.5000 0.7498 0.5384 ( 3856 PWs) bands (ev): -11.8222 -11.8222 -9.5035 -9.5035 -8.1276 -8.1276 -3.7320 -3.7320 -2.4945 -2.4945 -1.8284 -1.8284 0.5774 0.5774 1.1669 1.1669 1.2746 1.2746 1.6563 1.6563 5.7504 5.7504 6.8055 6.8055 8.5904 8.5904 9.5093 9.5093 k = 0.5000 0.7360 0.5198 ( 3860 PWs) bands (ev): -11.8252 -11.8252 -9.5176 -9.5176 -8.1233 -8.1233 -3.7116 -3.7116 -2.4753 -2.4753 -1.8344 -1.8344 0.5758 0.5758 1.1719 1.1719 1.2903 1.2903 1.6562 1.6562 5.7779 5.7779 6.8282 6.8282 8.6061 8.6061 9.4509 9.4509 k = 0.5000 0.7221 0.5013 ( 3864 PWs) bands (ev): -11.8288 -11.8288 -9.5320 -9.5320 -8.1180 -8.1180 -3.6912 -3.6912 -2.4554 -2.4554 -1.8392 -1.8392 0.5735 0.5735 1.1755 1.1755 1.3071 1.3071 1.6593 1.6593 5.8032 5.8032 6.8512 6.8512 8.6251 8.6251 9.3936 9.3936 k = 0.5000 0.7082 0.4827 ( 3868 PWs) bands (ev): -11.8329 -11.8329 -9.5467 -9.5467 -8.1116 -8.1116 -3.6709 -3.6709 -2.4350 -2.4350 -1.8426 -1.8426 0.5705 0.5705 1.1780 1.1780 1.3246 1.3246 1.6657 1.6657 5.8255 5.8255 6.8744 6.8744 8.6472 8.6472 9.3384 9.3384 k = 0.5000 0.6943 0.4642 ( 3860 PWs) bands (ev): -11.8376 -11.8376 -9.5617 -9.5617 -8.1041 -8.1041 -3.6507 -3.6507 -2.4141 -2.4141 -1.8449 -1.8449 0.5672 0.5672 1.1796 1.1796 1.3427 1.3427 1.6752 1.6752 5.8445 5.8445 6.8975 6.8975 8.6726 8.6726 9.2860 9.2860 k = 0.5000 0.6805 0.4456 ( 3858 PWs) bands (ev): -11.8427 -11.8427 -9.5769 -9.5769 -8.0954 -8.0954 -3.6307 -3.6307 -2.3929 -2.3929 -1.8461 -1.8461 0.5638 0.5638 1.1805 1.1805 1.3616 1.3616 1.6878 1.6878 5.8596 5.8596 6.9204 6.9204 8.7013 8.7013 9.2371 9.2371 k = 0.5000 0.6666 0.4271 ( 3862 PWs) bands (ev): -11.8484 -11.8484 -9.5924 -9.5924 -8.0858 -8.0858 -3.6110 -3.6110 -2.3714 -2.3714 -1.8462 -1.8462 0.5604 0.5604 1.1807 1.1807 1.3814 1.3814 1.7030 1.7030 5.8703 5.8703 6.9427 6.9427 8.7332 8.7332 9.1923 9.1923 k = 0.5000 0.6527 0.4085 ( 3866 PWs) bands (ev): -11.8545 -11.8545 -9.6080 -9.6080 -8.0751 -8.0751 -3.5915 -3.5915 -2.3498 -2.3498 -1.8454 -1.8454 0.5573 0.5573 1.1806 1.1806 1.4022 1.4022 1.7206 1.7206 5.8763 5.8763 6.9644 6.9644 8.7683 8.7683 9.1519 9.1519 k = 0.5000 0.6389 0.3900 ( 3866 PWs) bands (ev): -11.8611 -11.8611 -9.6237 -9.6237 -8.0635 -8.0635 -3.5723 -3.5723 -2.3281 -2.3281 -1.8438 -1.8438 0.5548 0.5548 1.1803 1.1803 1.4242 1.4242 1.7402 1.7402 5.8774 5.8774 6.9850 6.9850 8.8067 8.8067 9.1161 9.1161 k = 0.5000 0.6250 0.3714 ( 3868 PWs) bands (ev): -11.8680 -11.8680 -9.6395 -9.6395 -8.0509 -8.0509 -3.5534 -3.5534 -2.3064 -2.3064 -1.8415 -1.8415 0.5529 0.5529 1.1802 1.1802 1.4474 1.4474 1.7614 1.7614 5.8735 5.8735 7.0044 7.0044 8.8483 8.8483 9.0850 9.0850 k = 0.5000 0.6111 0.3529 ( 3876 PWs) bands (ev): -11.8754 -11.8754 -9.6553 -9.6553 -8.0374 -8.0374 -3.5350 -3.5350 -2.2850 -2.2850 -1.8387 -1.8387 0.5520 0.5520 1.1804 1.1804 1.4717 1.4717 1.7838 1.7838 5.8646 5.8646 7.0223 7.0223 8.8930 8.8930 9.0585 9.0585 k = 0.5000 0.5972 0.3343 ( 3880 PWs) bands (ev): -11.8831 -11.8831 -9.6712 -9.6712 -8.0231 -8.0231 -3.5170 -3.5170 -2.2637 -2.2637 -1.8354 -1.8354 0.5521 0.5521 1.1812 1.1812 1.4973 1.4973 1.8071 1.8071 5.8508 5.8508 7.0384 7.0384 8.9407 8.9407 9.0365 9.0365 k = 0.5000 0.5834 0.3158 ( 3880 PWs) bands (ev): -11.8911 -11.8911 -9.6869 -9.6869 -8.0081 -8.0081 -3.4995 -3.4995 -2.2427 -2.2427 -1.8317 -1.8317 0.5534 0.5534 1.1829 1.1829 1.5239 1.5239 1.8310 1.8310 5.8323 5.8323 7.0525 7.0525 8.9908 8.9908 9.0194 9.0194 k = 0.5000 0.5695 0.2972 ( 3874 PWs) bands (ev): -11.8993 -11.8993 -9.7026 -9.7026 -7.9924 -7.9924 -3.4824 -3.4824 -2.2222 -2.2222 -1.8278 -1.8278 0.5559 0.5559 1.1856 1.1856 1.5515 1.5515 1.8554 1.8554 5.8096 5.8096 7.0641 7.0641 9.0032 9.0032 9.0466 9.0466 k = 0.5000 0.5556 0.2787 ( 3874 PWs) bands (ev): -11.9077 -11.9077 -9.7181 -9.7181 -7.9761 -7.9761 -3.4660 -3.4660 -2.2021 -2.2021 -1.8238 -1.8238 0.5597 0.5597 1.1896 1.1896 1.5799 1.5799 1.8801 1.8801 5.7829 5.7829 7.0732 7.0732 8.9927 8.9927 9.1028 9.1028 k = 0.5000 0.5418 0.2601 ( 3882 PWs) bands (ev): -11.9163 -11.9163 -9.7333 -9.7333 -7.9594 -7.9594 -3.4501 -3.4501 -2.1826 -2.1826 -1.8198 -1.8198 0.5649 0.5649 1.1949 1.1949 1.6090 1.6090 1.9048 1.9048 5.7527 5.7527 7.0793 7.0793 8.9847 8.9847 9.1621 9.1621 k = 0.5000 0.5279 0.2416 ( 3884 PWs) bands (ev): -11.9249 -11.9249 -9.7484 -9.7484 -7.9423 -7.9423 -3.4347 -3.4347 -2.1636 -2.1636 -1.8158 -1.8158 0.5714 0.5714 1.2016 1.2016 1.6387 1.6387 1.9294 1.9294 5.7197 5.7197 7.0823 7.0823 8.9789 8.9789 9.2240 9.2240 k = 0.5000 0.5140 0.2230 ( 3884 PWs) bands (ev): -11.9337 -11.9337 -9.7631 -9.7631 -7.9249 -7.9249 -3.4200 -3.4200 -2.1454 -2.1454 -1.8120 -1.8120 0.5792 0.5792 1.2097 1.2097 1.6688 1.6688 1.9538 1.9538 5.6843 5.6843 7.0818 7.0818 8.9749 8.9749 9.2884 9.2884 k = 0.5000 0.5001 0.2045 ( 3892 PWs) bands (ev): -11.9424 -11.9424 -9.7775 -9.7775 -7.9073 -7.9073 -3.4059 -3.4059 -2.1278 -2.1278 -1.8083 -1.8083 0.5882 0.5882 1.2192 1.2192 1.6992 1.6992 1.9780 1.9780 5.6471 5.6471 7.0778 7.0778 8.9722 8.9722 9.3548 9.3548 k = 0.5000 0.4863 0.1859 ( 3892 PWs) bands (ev): -11.9510 -11.9510 -9.7915 -9.7915 -7.8897 -7.8897 -3.3925 -3.3925 -2.1110 -2.1110 -1.8050 -1.8050 0.5984 0.5984 1.2302 1.2302 1.7297 1.7297 2.0017 2.0018 5.6086 5.6086 7.0701 7.0702 8.9704 8.9704 9.4228 9.4228 k = 0.5000 0.4724 0.1674 ( 3888 PWs) bands (ev): -11.9596 -11.9596 -9.8050 -9.8050 -7.8722 -7.8722 -3.3797 -3.3797 -2.0949 -2.0949 -1.8019 -1.8019 0.6095 0.6095 1.2425 1.2425 1.7600 1.7600 2.0251 2.0251 5.5695 5.5695 7.0587 7.0587 8.9692 8.9692 9.4904 9.4904 k = 0.5000 0.4585 0.1488 ( 3888 PWs) bands (ev): -11.9680 -11.9680 -9.8181 -9.8181 -7.8547 -7.8547 -3.3676 -3.3676 -2.0796 -2.0796 -1.7992 -1.7992 0.6215 0.6215 1.2560 1.2560 1.7901 1.7901 2.0479 2.0479 5.5301 5.5301 7.0435 7.0435 8.9682 8.9682 9.5257 9.5257 k = 0.5000 0.4447 0.1303 ( 3880 PWs) bands (ev): -11.9762 -11.9762 -9.8307 -9.8307 -7.8376 -7.8376 -3.3561 -3.3561 -2.0652 -2.0652 -1.7968 -1.7968 0.6341 0.6341 1.2706 1.2706 1.8198 1.8198 2.0701 2.0701 5.4910 5.4910 7.0248 7.0248 8.9672 8.9672 9.4751 9.4751 k = 0.5000 0.4308 0.1117 ( 3890 PWs) bands (ev): -11.9842 -11.9842 -9.8427 -9.8427 -7.8208 -7.8208 -3.3454 -3.3454 -2.0516 -2.0516 -1.7948 -1.7948 0.6473 0.6473 1.2861 1.2861 1.8488 1.8488 2.0918 2.0918 5.4526 5.4526 7.0026 7.0026 8.9660 8.9660 9.4194 9.4194 k = 0.5000 0.4169 0.0932 ( 3890 PWs) bands (ev): -11.9919 -11.9919 -9.8541 -9.8541 -7.8046 -7.8046 -3.3354 -3.3354 -2.0388 -2.0388 -1.7932 -1.7932 0.6607 0.6607 1.3022 1.3022 1.8771 1.8771 2.1127 2.1127 5.4154 5.4154 6.9775 6.9775 8.9646 8.9646 9.3673 9.3673 k = 0.5000 0.4031 0.0746 ( 3890 PWs) bands (ev): -11.9992 -11.9992 -9.8649 -9.8649 -7.7889 -7.7889 -3.3260 -3.3260 -2.0269 -2.0269 -1.7919 -1.7919 0.6743 0.6743 1.3189 1.3189 1.9043 1.9043 2.1329 2.1329 5.3796 5.3796 6.9498 6.9498 8.9628 8.9628 9.3198 9.3198 k = 0.5000 0.3892 0.0561 ( 3890 PWs) bands (ev): -12.0062 -12.0062 -9.8750 -9.8750 -7.7739 -7.7739 -3.3174 -3.3174 -2.0158 -2.0158 -1.7909 -1.7909 0.6878 0.6878 1.3358 1.3358 1.9303 1.9303 2.1523 2.1523 5.3456 5.3456 6.9200 6.9200 8.9606 8.9607 9.2769 9.2769 k = 0.5000 0.3753 0.0375 ( 3894 PWs) bands (ev): -12.0127 -12.0127 -9.8844 -9.8844 -7.7597 -7.7597 -3.3095 -3.3095 -2.0056 -2.0055 -1.7902 -1.7902 0.7010 0.7010 1.3526 1.3526 1.9550 1.9550 2.1708 2.1708 5.3136 5.3136 6.8888 6.8888 8.9582 8.9582 9.2387 9.2387 k = 0.5000 0.3614 0.0190 ( 3898 PWs) bands (ev): -12.0188 -12.0188 -9.8931 -9.8931 -7.7464 -7.7464 -3.3022 -3.3022 -1.9962 -1.9962 -1.7898 -1.7898 0.7138 0.7138 1.3691 1.3691 1.9782 1.9782 2.1883 2.1883 5.2839 5.2839 6.8569 6.8569 8.9554 8.9554 9.2049 9.2049 k = 0.5000 0.3476 0.0004 ( 3890 PWs) bands (ev): -12.0244 -12.0244 -9.9011 -9.9011 -7.7341 -7.7341 -3.2957 -3.2957 -1.9877 -1.9877 -1.7896 -1.7896 0.7259 0.7259 1.3851 1.3851 1.9996 1.9996 2.2047 2.2047 5.2566 5.2566 6.8251 6.8251 8.9525 8.9525 9.1755 9.1755 k = 0.5000 0.3337-0.0181 ( 3880 PWs) bands (ev): -12.0295 -12.0295 -9.9083 -9.9083 -7.7228 -7.7228 -3.2898 -3.2898 -1.9800 -1.9800 -1.7896 -1.7896 0.7372 0.7372 1.4002 1.4002 2.0192 2.0192 2.2199 2.2199 5.2320 5.2320 6.7940 6.7940 8.9495 8.9495 9.1502 9.1502 k = 0.5000 0.3198-0.0367 ( 3880 PWs) bands (ev): -12.0341 -12.0341 -9.9147 -9.9147 -7.7127 -7.7127 -3.2847 -3.2847 -1.9732 -1.9732 -1.7897 -1.7897 0.7476 0.7476 1.4143 1.4143 2.0368 2.0368 2.2339 2.2339 5.2100 5.2101 6.7645 6.7645 8.9465 8.9465 9.1287 9.1287 k = 0.5000 0.3060-0.0552 ( 3884 PWs) bands (ev): -12.0381 -12.0381 -9.9202 -9.9202 -7.7038 -7.7038 -3.2802 -3.2802 -1.9673 -1.9673 -1.7899 -1.7899 0.7569 0.7569 1.4270 1.4270 2.0522 2.0522 2.2463 2.2463 5.1909 5.1909 6.7372 6.7372 8.9436 8.9436 9.1108 9.1108 k = 0.5000 0.2921-0.0738 ( 3888 PWs) bands (ev): -12.0416 -12.0416 -9.9250 -9.9250 -7.6962 -7.6962 -3.2764 -3.2764 -1.9623 -1.9623 -1.7902 -1.7902 0.7649 0.7649 1.4381 1.4381 2.0655 2.0655 2.2572 2.2572 5.1747 5.1747 6.7129 6.7129 8.9409 8.9409 9.0962 9.0962 k = 0.5000 0.2782-0.0923 ( 3888 PWs) bands (ev): -12.0444 -12.0444 -9.9289 -9.9289 -7.6898 -7.6898 -3.2734 -3.2734 -1.9581 -1.9581 -1.7905 -1.7905 0.7716 0.7716 1.4475 1.4475 2.0765 2.0765 2.2663 2.2663 5.1614 5.1614 6.6920 6.6920 8.9386 8.9386 9.0847 9.0847 k = 0.5000 0.2643-0.1109 ( 3884 PWs) bands (ev): -12.0466 -12.0466 -9.9319 -9.9319 -7.6849 -7.6849 -3.2710 -3.2710 -1.9549 -1.9549 -1.7908 -1.7908 0.7769 0.7769 1.4550 1.4550 2.0851 2.0851 2.2736 2.2736 5.1510 5.1510 6.6753 6.6753 8.9367 8.9367 9.0759 9.0759 k = 0.5000 0.2505-0.1294 ( 3876 PWs) bands (ev): -12.0482 -12.0482 -9.9341 -9.9341 -7.6813 -7.6813 -3.2692 -3.2692 -1.9526 -1.9526 -1.7910 -1.7910 0.7808 0.7808 1.4605 1.4605 2.0912 2.0912 2.2789 2.2789 5.1436 5.1436 6.6630 6.6630 8.9353 8.9353 9.0699 9.0699 k = 0.5000 0.2366-0.1480 ( 3872 PWs) bands (ev): -12.0491 -12.0491 -9.9354 -9.9354 -7.6791 -7.6791 -3.2682 -3.2682 -1.9512 -1.9512 -1.7911 -1.7911 0.7831 0.7831 1.4638 1.4638 2.0950 2.0950 2.2821 2.2821 5.1391 5.1391 6.6555 6.6555 8.9344 8.9344 9.0663 9.0663 k = 0.5000 0.2227-0.1665 ( 3874 PWs) bands (ev): -12.0495 -12.0495 -9.9359 -9.9359 -7.6784 -7.6784 -3.2679 -3.2679 -1.9507 -1.9507 -1.7912 -1.7912 0.7839 0.7839 1.4649 1.4649 2.0962 2.0962 2.2831 2.2831 5.1376 5.1376 6.6530 6.6530 8.9341 8.9341 9.0651 9.0651 k = 0.5000 0.2227 0.8162 ( 3862 PWs) bands (ev): -11.8423 -11.8423 -9.5296 -9.5296 -8.1403 -8.1403 -3.6300 -3.6300 -2.5238 -2.5238 -1.7317 -1.7317 0.2832 0.2832 1.0640 1.0640 1.6136 1.6136 2.0456 2.0456 5.7601 5.7601 6.8938 6.8938 7.9592 7.9592 9.0549 9.0549 k = 0.4881 0.2174 0.7968 ( 3863 PWs) bands (ev): -11.8428 -11.8428 -9.5296 -9.5295 -8.1402 -8.1400 -3.6300 -3.6291 -2.5276 -2.5211 -1.7350 -1.7275 0.2837 0.2875 1.0621 1.0677 1.6136 1.6146 2.0428 2.0486 5.7550 5.7626 6.8903 6.8951 7.9603 7.9609 9.0546 9.0562 k = 0.4762 0.2121 0.7774 ( 3863 PWs) bands (ev): -11.8442 -11.8441 -9.5297 -9.5295 -8.1396 -8.1392 -3.6292 -3.6273 -2.5326 -2.5196 -1.7374 -1.7227 0.2888 0.2964 1.0618 1.0731 1.6146 1.6167 2.0401 2.0519 5.7474 5.7624 6.8847 6.8942 7.9641 7.9655 9.0553 9.0585 k = 0.4643 0.2068 0.7579 ( 3863 PWs) bands (ev): -11.8466 -11.8463 -9.5298 -9.5295 -8.1386 -8.1380 -3.6275 -3.6247 -2.5385 -2.5193 -1.7388 -1.7171 0.2984 0.3099 1.0633 1.0802 1.6167 1.6197 2.0376 2.0553 5.7371 5.7595 6.8771 6.8913 7.9707 7.9729 9.0569 9.0617 k = 0.4524 0.2015 0.7385 ( 3858 PWs) bands (ev): -11.8497 -11.8494 -9.5299 -9.5295 -8.1371 -8.1364 -3.6249 -3.6212 -2.5454 -2.5204 -1.7391 -1.7109 0.3124 0.3278 1.0664 1.0891 1.6197 1.6238 2.0353 2.0590 5.7242 5.7539 6.8679 6.8865 7.9798 7.9829 9.0596 9.0658 k = 0.4405 0.1962 0.7191 ( 3857 PWs) bands (ev): -11.8538 -11.8534 -9.5299 -9.5295 -8.1353 -8.1344 -3.6215 -3.6169 -2.5531 -2.5228 -1.7380 -1.7039 0.3305 0.3499 1.0712 1.0997 1.6238 1.6288 2.0333 2.0630 5.7088 5.7456 6.8575 6.8804 7.9913 7.9954 9.0633 9.0708 k = 0.4286 0.1909 0.6996 ( 3860 PWs) bands (ev): -11.8587 -11.8582 -9.5300 -9.5294 -8.1330 -8.1320 -3.6172 -3.6118 -2.5616 -2.5265 -1.7355 -1.6961 0.3524 0.3759 1.0776 1.1120 1.6289 1.6348 2.0314 2.0673 5.6908 5.7346 6.8464 6.8732 8.0050 8.0103 9.0680 9.0766 k = 0.4167 0.1856 0.6802 ( 3861 PWs) bands (ev): -11.8644 -11.8638 -9.5301 -9.5294 -8.1305 -8.1293 -3.6120 -3.6058 -2.5708 -2.5315 -1.7314 -1.6875 0.3777 0.4055 1.0856 1.1260 1.6349 1.6418 2.0299 2.0720 5.6704 5.7207 6.8350 6.8654 8.0206 8.0272 9.0737 9.0833 k = 0.4048 0.1803 0.6608 ( 3861 PWs) bands (ev): -11.8708 -11.8702 -9.5302 -9.5294 -8.1277 -8.1264 -3.6060 -3.5991 -2.5805 -2.5377 -1.7256 -1.6781 0.4062 0.4383 1.0952 1.1416 1.6418 1.6496 2.0287 2.0770 5.6475 5.7042 6.8239 6.8574 8.0379 8.0461 9.0804 9.0908 k = 0.3929 0.1750 0.6413 ( 3855 PWs) bands (ev): -11.8779 -11.8773 -9.5302 -9.5294 -8.1246 -8.1232 -3.5992 -3.5916 -2.5906 -2.5449 -1.7180 -1.6676 0.4373 0.4738 1.1062 1.1588 1.6496 1.6583 2.0279 2.0825 5.6224 5.6850 6.8134 6.8497 8.0565 8.0666 9.0882 9.0992 k = 0.3810 0.1697 0.6219 ( 3857 PWs) bands (ev): -11.8857 -11.8850 -9.5302 -9.5293 -8.1213 -8.1198 -3.5916 -3.5833 -2.6010 -2.5532 -1.7086 -1.6561 0.4706 0.5117 1.1187 1.1776 1.6582 1.6679 2.0275 2.0886 5.5953 5.6633 6.8041 6.8426 8.0762 8.0883 9.0969 9.1083 k = 0.3690 0.1644 0.6025 ( 3857 PWs) bands (ev): -11.8941 -11.8934 -9.5302 -9.5292 -8.1179 -8.1163 -3.5832 -3.5743 -2.6117 -2.5623 -1.6974 -1.6436 0.5058 0.5513 1.1325 1.1979 1.6676 1.6783 2.0277 2.0952 5.5664 5.6393 6.7961 6.8363 8.0966 8.1111 9.1066 9.1181 k = 0.3571 0.1591 0.5830 ( 3863 PWs) bands (ev): -11.9031 -11.9023 -9.5302 -9.5291 -8.1145 -8.1127 -3.5740 -3.5646 -2.6224 -2.5721 -1.6844 -1.6301 0.5423 0.5923 1.1477 1.2196 1.6777 1.6896 2.0286 2.1025 5.5359 5.6133 6.7899 6.8312 8.1173 8.1343 9.1172 9.1287 k = 0.3452 0.1538 0.5636 ( 3864 PWs) bands (ev): -11.9125 -11.9117 -9.5301 -9.5290 -8.1109 -8.1091 -3.5641 -3.5542 -2.6331 -2.5823 -1.6697 -1.6155 0.5798 0.6341 1.1642 1.2427 1.6885 1.7016 2.0302 2.1106 5.5043 5.5857 6.7855 6.8275 8.1378 8.1577 9.1287 9.1399 k = 0.3333 0.1485 0.5442 ( 3865 PWs) bands (ev): -11.9224 -11.9215 -9.5300 -9.5288 -8.1075 -8.1056 -3.5536 -3.5433 -2.6436 -2.5928 -1.6533 -1.5998 0.6176 0.6762 1.1820 1.2670 1.6999 1.7144 2.0327 2.1194 5.4720 5.5568 6.7830 6.8252 8.1575 8.1805 9.1408 9.1518 k = 0.3214 0.1432 0.5247 ( 3863 PWs) bands (ev): -11.9326 -11.9317 -9.5298 -9.5286 -8.1040 -8.1021 -3.5423 -3.5317 -2.6538 -2.6035 -1.6355 -1.5832 0.6555 0.7179 1.2009 1.2925 1.7119 1.7279 2.0362 2.1290 5.4393 5.5270 6.7826 6.8244 8.1760 8.2023 9.1535 9.1641 k = 0.3095 0.1379 0.5053 ( 3863 PWs) bands (ev): -11.9431 -11.9422 -9.5296 -9.5284 -8.1007 -8.0988 -3.5305 -3.5196 -2.6636 -2.6142 -1.6163 -1.5656 0.6929 0.7588 1.2209 1.3190 1.7245 1.7421 2.0409 2.1396 5.4067 5.4968 6.7841 6.8252 8.1924 8.2223 9.1664 9.1769 k = 0.2976 0.1326 0.4859 ( 3861 PWs) bands (ev): -11.9539 -11.9529 -9.5293 -9.5281 -8.0976 -8.0956 -3.5181 -3.5071 -2.6728 -2.6246 -1.5958 -1.5472 0.7294 0.7982 1.2419 1.3464 1.7378 1.7570 2.0468 2.1511 5.3746 5.4667 6.7876 6.8275 8.2061 8.2396 9.1792 9.1901 k = 0.2857 0.1273 0.4664 ( 3863 PWs) bands (ev): -11.9648 -11.9638 -9.5290 -9.5277 -8.0946 -8.0927 -3.5052 -3.4941 -2.6815 -2.6347 -1.5743 -1.5280 0.7647 0.8357 1.2640 1.3745 1.7516 1.7725 2.0541 2.1635 5.3436 5.4371 6.7929 6.8314 8.2162 8.2534 9.1913 9.2034 k = 0.2738 0.1220 0.4470 ( 3857 PWs) bands (ev): -11.9758 -11.9749 -9.5286 -9.5273 -8.0919 -8.0899 -3.4919 -3.4808 -2.6895 -2.6442 -1.5519 -1.5082 0.7982 0.8707 1.2869 1.4031 1.7662 1.7886 2.0630 2.1769 5.3139 5.4085 6.7999 6.8366 8.2219 8.2627 9.2021 9.2164 k = 0.2619 0.1167 0.4275 ( 3854 PWs) bands (ev): -11.9869 -11.9859 -9.5282 -9.5269 -8.0894 -8.0875 -3.4783 -3.4672 -2.6968 -2.6532 -1.5287 -1.4878 0.8297 0.9030 1.3106 1.4320 1.7815 1.8054 2.0733 2.1912 5.2861 5.3813 6.8085 6.8431 8.2225 8.2666 9.2102 9.2277 k = 0.2500 0.1114 0.4081 ( 3855 PWs) bands (ev): -11.9979 -11.9970 -9.5277 -9.5263 -8.0872 -8.0853 -3.4644 -3.4535 -2.7032 -2.6615 -1.5051 -1.4670 0.8588 0.9320 1.3348 1.4610 1.7976 1.8227 2.0852 2.2065 5.2606 5.3559 6.8186 6.8509 8.2174 8.2644 9.2136 9.2347 k = 0.2381 0.1061 0.3887 ( 3861 PWs) bands (ev): -12.0089 -12.0080 -9.5271 -9.5258 -8.0853 -8.0834 -3.4503 -3.4397 -2.7087 -2.6691 -1.4810 -1.4459 0.8853 0.9577 1.3596 1.4897 1.8146 1.8405 2.0987 2.2226 5.2376 5.3326 6.8299 6.8598 8.2061 8.2555 9.2086 9.2322 k = 0.2262 0.1008 0.3692 ( 3858 PWs) bands (ev): -12.0197 -12.0188 -9.5265 -9.5252 -8.0836 -8.0818 -3.4362 -3.4259 -2.7134 -2.6758 -1.4567 -1.4246 0.9090 0.9799 1.3845 1.5179 1.8323 1.8591 2.1137 2.2394 5.2175 5.3118 6.8424 6.8696 8.1886 8.2398 9.1916 9.2144 k = 0.2143 0.0955 0.3498 ( 3856 PWs) bands (ev): -12.0304 -12.0295 -9.5259 -9.5246 -8.0823 -8.0805 -3.4220 -3.4121 -2.7172 -2.6817 -1.4324 -1.4033 0.9298 0.9985 1.4095 1.5453 1.8508 1.8782 2.1300 2.2569 5.2005 5.2936 6.8559 6.8804 8.1651 8.2175 9.1611 9.1812 k = 0.2024 0.0902 0.3304 ( 3859 PWs) bands (ev): -12.0408 -12.0399 -9.5252 -9.5239 -8.0812 -8.0796 -3.4080 -3.3986 -2.7200 -2.6866 -1.4083 -1.3821 0.9475 1.0138 1.4343 1.5715 1.8700 1.8980 2.1476 2.2749 5.1867 5.2783 6.8703 6.8920 8.1361 8.1891 9.1185 9.1364 k = 0.1905 0.0848 0.3109 ( 3861 PWs) bands (ev): -12.0508 -12.0500 -9.5244 -9.5232 -8.0804 -8.0788 -3.3943 -3.3853 -2.7220 -2.6908 -1.3845 -1.3611 0.9624 1.0257 1.4587 1.5962 1.8898 1.9184 2.1663 2.2932 5.1764 5.2659 6.8854 6.9042 8.1024 8.1555 9.0663 9.0828 k = 0.1786 0.0795 0.2915 ( 3862 PWs) bands (ev): -12.0606 -12.0597 -9.5237 -9.5225 -8.0799 -8.0784 -3.3809 -3.3724 -2.7231 -2.6940 -1.3612 -1.3405 0.9744 1.0346 1.4826 1.6191 1.9100 1.9392 2.1860 2.3117 5.1694 5.2565 6.9011 6.9170 8.0646 8.1174 9.0067 9.0223 k = 0.1667 0.0742 0.2721 ( 3862 PWs) bands (ev): -12.0699 -12.0691 -9.5229 -9.5217 -8.0796 -8.0782 -3.3679 -3.3600 -2.7234 -2.6965 -1.3385 -1.3204 0.9838 1.0408 1.5058 1.6400 1.9304 1.9603 2.2064 2.3301 5.1658 5.2500 6.9172 6.9304 8.0239 8.0760 8.9416 8.9565 k = 0.1548 0.0689 0.2526 ( 3866 PWs) bands (ev): -12.0787 -12.0780 -9.5221 -9.5210 -8.0795 -8.0782 -3.3554 -3.3482 -2.7230 -2.6981 -1.3166 -1.3009 0.9908 1.0444 1.5283 1.6587 1.9508 1.9814 2.2274 2.3483 5.1655 5.2463 6.9336 6.9442 7.9810 8.0321 8.8731 8.8870 k = 0.1429 0.0636 0.2332 ( 3867 PWs) bands (ev): -12.0871 -12.0864 -9.5213 -9.5203 -8.0796 -8.0783 -3.3436 -3.3370 -2.7218 -2.6991 -1.2957 -1.2822 0.9957 1.0458 1.5498 1.6752 1.9711 2.0022 2.2489 2.3659 5.1683 5.2453 6.9501 6.9584 7.9368 7.9867 8.8028 8.8157 k = 0.1310 0.0583 0.2138 ( 3864 PWs) bands (ev): -12.0950 -12.0943 -9.5205 -9.5195 -8.0798 -8.0787 -3.3324 -3.3264 -2.7201 -2.6995 -1.2760 -1.2644 0.9989 1.0454 1.5704 1.6894 1.9909 2.0222 2.2706 2.3827 5.1738 5.2466 6.9664 6.9730 7.8921 7.9405 8.7324 8.7443 k = 0.1190 0.0530 0.1943 ( 3868 PWs) bands (ev): -12.1022 -12.1016 -9.5197 -9.5188 -8.0802 -8.0791 -3.3220 -3.3167 -2.7180 -2.6994 -1.2574 -1.2476 1.0006 1.0434 1.5899 1.7014 2.0101 2.0412 2.2924 2.3986 5.1817 5.2498 6.9823 6.9883 7.8476 7.8944 8.6635 8.6742 k = 0.1071 0.0477 0.1749 ( 3869 PWs) bands (ev): -12.1089 -12.1084 -9.5190 -9.5182 -8.0806 -8.0797 -3.3125 -3.3078 -2.7154 -2.6988 -1.2403 -1.2320 1.0012 1.0403 1.6083 1.7112 2.0284 2.0587 2.3141 2.4132 5.1917 5.2546 6.9975 7.0040 7.8041 7.8489 8.5974 8.6069 k = 0.0952 0.0424 0.1555 ( 3874 PWs) bands (ev): -12.1150 -12.1145 -9.5183 -9.5176 -8.0811 -8.0803 -3.3038 -3.2997 -2.7126 -2.6980 -1.2246 -1.2177 1.0011 1.0362 1.6256 1.7190 2.0457 2.0746 2.3353 2.4264 5.2032 5.2605 7.0122 7.0198 7.7623 7.8047 8.5352 8.5436 k = 0.0833 0.0371 0.1360 ( 3871 PWs) bands (ev): -12.1204 -12.1199 -9.5177 -9.5170 -8.0816 -8.0809 -3.2961 -3.2926 -2.7097 -2.6970 -1.2105 -1.2047 1.0004 1.0315 1.6416 1.7248 2.0617 2.0886 2.3558 2.4378 5.2157 5.2670 7.0265 7.0352 7.7229 7.7625 8.4781 8.4853 k = 0.0714 0.0318 0.1166 ( 3870 PWs) bands (ev): -12.1251 -12.1247 -9.5171 -9.5165 -8.0821 -8.0815 -3.2893 -3.2864 -2.7068 -2.6960 -1.1980 -1.1933 0.9996 1.0265 1.6564 1.7288 2.0762 2.1005 2.3752 2.4472 5.2286 5.2735 7.0402 7.0498 7.6866 7.7229 8.4269 8.4331 k = 0.0595 0.0265 0.0972 ( 3873 PWs) bands (ev): -12.1291 -12.1288 -9.5165 -9.5161 -8.0826 -8.0821 -3.2836 -3.2811 -2.7040 -2.6950 -1.1873 -1.1835 0.9988 1.0214 1.6700 1.7310 2.0892 2.1102 2.3934 2.4546 5.2414 5.2795 7.0533 7.0632 7.6543 7.6866 8.3825 8.3875 k = 0.0476 0.0212 0.0777 ( 3871 PWs) bands (ev): -12.1324 -12.1322 -9.5161 -9.5157 -8.0830 -8.0826 -3.2788 -3.2769 -2.7013 -2.6942 -1.1784 -1.1754 0.9982 1.0165 1.6822 1.7315 2.1004 2.1178 2.4099 2.4597 5.2536 5.2845 7.0654 7.0750 7.6269 7.6544 8.3453 8.3494 k = 0.0357 0.0159 0.0583 ( 3867 PWs) bands (ev): -12.1350 -12.1348 -9.5157 -9.5154 -8.0834 -8.0831 -3.2750 -3.2736 -2.6990 -2.6937 -1.1713 -1.1691 0.9982 1.0120 1.6932 1.7304 2.1098 2.1232 2.4246 2.4623 5.2645 5.2880 7.0762 7.0845 7.6052 7.6271 8.3160 8.3191 k = 0.0238 0.0106 0.0389 ( 3864 PWs) bands (ev): -12.1369 -12.1367 -9.5154 -9.5152 -8.0836 -8.0834 -3.2722 -3.2713 -2.6970 -2.6935 -1.1662 -1.1647 0.9987 1.0079 1.7029 1.7278 2.1172 2.1263 2.4370 2.4624 5.2739 5.2896 7.0850 7.0912 7.5902 7.6054 8.2950 8.2970 k = 0.0119 0.0053 0.0194 ( 3865 PWs) bands (ev): -12.1380 -12.1379 -9.5152 -9.5151 -8.0837 -8.0836 -3.2705 -3.2700 -2.6954 -2.6937 -1.1629 -1.1621 0.9999 1.0045 1.7112 1.7236 2.1227 2.1273 2.4472 2.4599 5.2812 5.2891 7.0913 7.0946 7.5826 7.5904 8.2825 8.2835 k = 0.0000 0.0000 0.0000 ( 3861 PWs) bands (ev): -12.1383 -12.1383 -9.5151 -9.5151 -8.0837 -8.0837 -3.2697 -3.2697 -2.6943 -2.6943 -1.1615 -1.1615 1.0018 1.0018 1.7181 1.7181 2.1260 2.1260 2.4549 2.4549 5.2864 5.2864 7.0947 7.0947 7.5826 7.5826 8.2786 8.2786 Writing output data file H2CI2.save init_run : 1.13s CPU 0.68s WALL ( 1 calls) electrons : 224.35s CPU 124.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.14s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 224.34s CPU 124.06s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.18s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 406 calls) cegterg : 205.21s CPU 112.52s WALL ( 473 calls) Called by sum_band: Called by *egterg: h_psi : 126.89s CPU 69.93s WALL ( 8461 calls) s_psi : 5.20s CPU 2.72s WALL ( 8461 calls) g_psi : 0.25s CPU 0.15s WALL ( 7582 calls) cdiaghg : 70.55s CPU 38.58s WALL ( 7988 calls) cegterg:over : 6.10s CPU 3.30s WALL ( 7582 calls) cegterg:upda : 5.14s CPU 2.87s WALL ( 7582 calls) cegterg:last : 2.43s CPU 1.35s WALL ( 1285 calls) cdiaghg:chol : 3.91s CPU 2.10s WALL ( 7988 calls) cdiaghg:inve : 1.14s CPU 0.62s WALL ( 7988 calls) cdiaghg:para : 4.25s CPU 2.30s WALL ( 15976 calls) Called by h_psi: h_psi:vloc : 115.06s CPU 63.33s WALL ( 8461 calls) h_psi:vnl : 11.59s CPU 6.47s WALL ( 8461 calls) add_vuspsi : 6.57s CPU 3.64s WALL ( 8461 calls) General routines calbec : 4.96s CPU 2.80s WALL ( 8461 calls) fft : 0.10s CPU 0.05s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 105.26s CPU 57.94s WALL ( 470860 calls) interpolate : 0.03s CPU 0.01s WALL ( 4 calls) davcio : 0.46s CPU 0.57s WALL ( 812 calls) Parallel routines fft_scatter : 46.51s CPU 25.39s WALL ( 470883 calls) PWSCF : 3m57.04s CPU 2m35.71s WALL This run was terminated on: 15:46: 5 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=