Program PWSCF v.5.1.1 starts on 18Jul2015 at 0:18:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./La2Bi.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 108 31 2020 2020 313 Max 109 109 32 2021 2021 315 Sum 3459 3459 995 64659 64659 10049 bravais-lattice index = 14 lattice parameter (alat) = 18.4689 a.u. unit-cell volume = 1355.7908 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.468877 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.885657 celldm(5)= -0.885657 celldm(6)= 0.771315 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.771315 0.636454 0.000000 ) a(3) = ( -0.885657 -0.318227 0.338146 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.211894 1.478652 ) b(2) = ( 0.000000 1.571205 1.478652 ) b(3) = ( 0.000000 0.000000 2.957303 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Bi 5.00 208.98040 Bi( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 288 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.0308052), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 0.0616105), wk = 0.0034722 k( 4) = ( 0.0000000 0.0000000 0.0924157), wk = 0.0034722 k( 5) = ( 0.0000000 0.0000000 0.1232210), wk = 0.0034722 k( 6) = ( 0.0000000 0.0000000 0.1540262), wk = 0.0034722 k( 7) = ( 0.0000000 0.0000000 0.1848314), wk = 0.0034722 k( 8) = ( 0.0000000 0.0000000 0.2156367), wk = 0.0034722 k( 9) = ( 0.0000000 0.0000000 0.2464419), wk = 0.0034722 k( 10) = ( 0.0000000 0.0000000 0.2772472), wk = 0.0034722 k( 11) = ( 0.0000000 0.0000000 0.3080524), wk = 0.0034722 k( 12) = ( 0.0000000 0.0000000 0.3388576), wk = 0.0034722 k( 13) = ( 0.0000000 0.0000000 0.3696629), wk = 0.0034722 k( 14) = ( 0.0000000 0.0000000 0.4004681), wk = 0.0034722 k( 15) = ( 0.0000000 0.0000000 0.4312733), wk = 0.0034722 k( 16) = ( 0.0000000 0.0000000 0.4620786), wk = 0.0034722 k( 17) = ( 0.0000000 0.0000000 0.4928838), wk = 0.0034722 k( 18) = ( 0.0000000 0.0000000 0.5236891), wk = 0.0034722 k( 19) = ( 0.0000000 0.0000000 0.5544943), wk = 0.0034722 k( 20) = ( 0.0000000 0.0000000 0.5852996), wk = 0.0034722 k( 21) = ( 0.0000000 0.0000000 0.6161048), wk = 0.0034722 k( 22) = ( 0.0000000 0.0000000 0.6469100), wk = 0.0034722 k( 23) = ( 0.0000000 0.0000000 0.6777153), wk = 0.0034722 k( 24) = ( 0.0000000 0.0000000 0.7085205), wk = 0.0034722 k( 25) = ( 0.0000000 0.0000000 0.7393258), wk = 0.0034722 k( 26) = ( 0.0000000 0.0000000 0.7701310), wk = 0.0034722 k( 27) = ( 0.0000000 0.0000000 0.8009362), wk = 0.0034722 k( 28) = ( 0.0000000 0.0000000 0.8317415), wk = 0.0034722 k( 29) = ( 0.0000000 0.0000000 0.8625467), wk = 0.0034722 k( 30) = ( 0.0000000 0.0000000 0.8933519), wk = 0.0034722 k( 31) = ( 0.0000000 0.0000000 0.9241572), wk = 0.0034722 k( 32) = ( 0.0000000 0.0000000 0.9549624), wk = 0.0034722 k( 33) = ( 0.0000000 0.0000000 0.9857677), wk = 0.0034722 k( 34) = ( 0.0000000 0.0000000 1.0165729), wk = 0.0034722 k( 35) = ( 0.0000000 0.0000000 1.0473782), wk = 0.0034722 k( 36) = ( 0.0000000 0.0000000 1.0781834), wk = 0.0034722 k( 37) = ( 0.0000000 0.0000000 1.1089886), wk = 0.0034722 k( 38) = ( 0.0000000 0.0000000 1.1397939), wk = 0.0034722 k( 39) = ( 0.0000000 0.0000000 1.1705991), wk = 0.0034722 k( 40) = ( 0.0000000 0.0000000 1.2014043), wk = 0.0034722 k( 41) = ( 0.0000000 0.0000000 1.2322096), wk = 0.0034722 k( 42) = ( 0.0000000 0.0000000 1.2630148), wk = 0.0034722 k( 43) = ( 0.0000000 0.0000000 1.2938201), wk = 0.0034722 k( 44) = ( 0.0000000 0.0000000 1.3246253), wk = 0.0034722 k( 45) = ( 0.0000000 0.0000000 1.3554305), wk = 0.0034722 k( 46) = ( 0.0000000 0.0000000 1.3862358), wk = 0.0034722 k( 47) = ( 0.0000000 0.0000000 1.4170410), wk = 0.0034722 k( 48) = ( 0.0000000 0.0000000 1.4478463), wk = 0.0034722 k( 49) = ( 0.0000000 0.0000000 1.4786515), wk = 0.0034722 k( 50) = ( 0.0000000 0.0000000 1.4786515), wk = 0.0034722 k( 51) = ( -0.0080690 0.0224570 1.4786515), wk = 0.0034722 k( 52) = ( -0.0161381 0.0449140 1.4786515), wk = 0.0034722 k( 53) = ( -0.0242072 0.0673709 1.4786515), wk = 0.0034722 k( 54) = ( -0.0322762 0.0898279 1.4786515), wk = 0.0034722 k( 55) = ( -0.0322762 0.0898279 1.4786515), wk = 0.0034722 k( 56) = ( -0.0395844 0.1101673 1.4570390), wk = 0.0034722 k( 57) = ( -0.0468926 0.1305067 1.4354265), wk = 0.0034722 k( 58) = ( -0.0542008 0.1508461 1.4138140), wk = 0.0034722 k( 59) = ( -0.0615089 0.1711855 1.3922014), wk = 0.0034722 k( 60) = ( -0.0688171 0.1915249 1.3705889), wk = 0.0034722 k( 61) = ( -0.0761253 0.2118643 1.3489764), wk = 0.0034722 k( 62) = ( -0.0834335 0.2322037 1.3273639), wk = 0.0034722 k( 63) = ( -0.0907417 0.2525431 1.3057514), wk = 0.0034722 k( 64) = ( -0.0980499 0.2728825 1.2841389), wk = 0.0034722 k( 65) = ( -0.1053581 0.2932219 1.2625264), wk = 0.0034722 k( 66) = ( -0.1126662 0.3135613 1.2409138), wk = 0.0034722 k( 67) = ( -0.1199744 0.3339007 1.2193013), wk = 0.0034722 k( 68) = ( -0.1272826 0.3542401 1.1976888), wk = 0.0034722 k( 69) = ( -0.1345908 0.3745795 1.1760763), wk = 0.0034722 k( 70) = ( -0.1418990 0.3949189 1.1544638), wk = 0.0034722 k( 71) = ( -0.1492072 0.4152583 1.1328513), wk = 0.0034722 k( 72) = ( -0.1565153 0.4355977 1.1112388), wk = 0.0034722 k( 73) = ( -0.1638235 0.4559371 1.0896262), wk = 0.0034722 k( 74) = ( -0.1711317 0.4762766 1.0680137), wk = 0.0034722 k( 75) = ( -0.1784399 0.4966159 1.0464012), wk = 0.0034722 k( 76) = ( -0.1857481 0.5169553 1.0247887), wk = 0.0034722 k( 77) = ( -0.1930563 0.5372947 1.0031762), wk = 0.0034722 k( 78) = ( -0.2003644 0.5576341 0.9815637), wk = 0.0034722 k( 79) = ( -0.2076726 0.5779736 0.9599511), wk = 0.0034722 k( 80) = ( -0.2149808 0.5983129 0.9383386), wk = 0.0034722 k( 81) = ( -0.2222890 0.6186523 0.9167261), wk = 0.0034722 k( 82) = ( -0.2295972 0.6389918 0.8951136), wk = 0.0034722 k( 83) = ( -0.2369054 0.6593311 0.8735011), wk = 0.0034722 k( 84) = ( -0.2442136 0.6796706 0.8518886), wk = 0.0034722 k( 85) = ( -0.2515217 0.7000099 0.8302761), wk = 0.0034722 k( 86) = ( -0.2588299 0.7203493 0.8086635), wk = 0.0034722 k( 87) = ( -0.2661381 0.7406888 0.7870510), wk = 0.0034722 k( 88) = ( -0.2661381 0.7406888 0.7870510), wk = 0.0034722 k( 89) = ( -0.2587454 0.7201141 0.7651885), wk = 0.0034722 k( 90) = ( -0.2513527 0.6995394 0.7433260), wk = 0.0034722 k( 91) = ( -0.2439599 0.6789647 0.7214634), wk = 0.0034722 k( 92) = ( -0.2365672 0.6583900 0.6996009), wk = 0.0034722 k( 93) = ( -0.2291745 0.6378153 0.6777384), wk = 0.0034722 k( 94) = ( -0.2217818 0.6172406 0.6558759), wk = 0.0034722 k( 95) = ( -0.2143890 0.5966659 0.6340133), wk = 0.0034722 k( 96) = ( -0.2069963 0.5760913 0.6121508), wk = 0.0034722 k( 97) = ( -0.1996036 0.5555166 0.5902883), wk = 0.0034722 k( 98) = ( -0.1922109 0.5349419 0.5684258), wk = 0.0034722 k( 99) = ( -0.1848181 0.5143672 0.5465632), wk = 0.0034722 k( 100) = ( -0.1774254 0.4937925 0.5247007), wk = 0.0034722 k( 101) = ( -0.1700327 0.4732178 0.5028382), wk = 0.0034722 k( 102) = ( -0.1626400 0.4526431 0.4809756), wk = 0.0034722 k( 103) = ( -0.1552472 0.4320684 0.4591131), wk = 0.0034722 k( 104) = ( -0.1478545 0.4114938 0.4372506), wk = 0.0034722 k( 105) = ( -0.1404618 0.3909191 0.4153880), wk = 0.0034722 k( 106) = ( -0.1330690 0.3703444 0.3935255), wk = 0.0034722 k( 107) = ( -0.1256763 0.3497697 0.3716630), wk = 0.0034722 k( 108) = ( -0.1182836 0.3291950 0.3498004), wk = 0.0034722 k( 109) = ( -0.1108909 0.3086203 0.3279379), wk = 0.0034722 k( 110) = ( -0.1034981 0.2880456 0.3060754), wk = 0.0034722 k( 111) = ( -0.0961054 0.2674709 0.2842129), wk = 0.0034722 k( 112) = ( -0.0887127 0.2468962 0.2623503), wk = 0.0034722 k( 113) = ( -0.0813200 0.2263216 0.2404878), wk = 0.0034722 k( 114) = ( -0.0739272 0.2057469 0.2186253), wk = 0.0034722 k( 115) = ( -0.0665345 0.1851722 0.1967628), wk = 0.0034722 k( 116) = ( -0.0591418 0.1645975 0.1749002), wk = 0.0034722 k( 117) = ( -0.0517491 0.1440228 0.1530377), wk = 0.0034722 k( 118) = ( -0.0443564 0.1234481 0.1311752), wk = 0.0034722 k( 119) = ( -0.0369636 0.1028734 0.1093127), wk = 0.0034722 k( 120) = ( -0.0295709 0.0822987 0.0874501), wk = 0.0034722 k( 121) = ( -0.0221782 0.0617241 0.0655876), wk = 0.0034722 k( 122) = ( -0.0147855 0.0411494 0.0437251), wk = 0.0034722 k( 123) = ( -0.0073927 0.0205747 0.0218625), wk = 0.0034722 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 126) = ( 0.0277778 0.0099809 -0.0000000), wk = 0.0034722 k( 127) = ( 0.0555556 0.0199618 -0.0000000), wk = 0.0034722 k( 128) = ( 0.0833333 0.0299426 -0.0000000), wk = 0.0034722 k( 129) = ( 0.1111111 0.0399235 -0.0000000), wk = 0.0034722 k( 130) = ( 0.1388889 0.0499044 -0.0000000), wk = 0.0034722 k( 131) = ( 0.1666667 0.0598853 -0.0000000), wk = 0.0034722 k( 132) = ( 0.1944444 0.0698662 -0.0000000), wk = 0.0034722 k( 133) = ( 0.2222222 0.0798470 -0.0000000), wk = 0.0034722 k( 134) = ( 0.2500000 0.0898279 -0.0000000), wk = 0.0034722 k( 135) = ( 0.2777778 0.0998088 -0.0000000), wk = 0.0034722 k( 136) = ( 0.3055556 0.1097897 -0.0000000), wk = 0.0034722 k( 137) = ( 0.3333333 0.1197706 -0.0000000), wk = 0.0034722 k( 138) = ( 0.3611111 0.1297514 -0.0000000), wk = 0.0034722 k( 139) = ( 0.3888889 0.1397323 -0.0000000), wk = 0.0034722 k( 140) = ( 0.4166667 0.1497132 -0.0000000), wk = 0.0034722 k( 141) = ( 0.4444444 0.1596941 -0.0000000), wk = 0.0034722 k( 142) = ( 0.4722222 0.1696750 -0.0000000), wk = 0.0034722 k( 143) = ( 0.5000000 0.1796558 -0.0000000), wk = 0.0034722 k( 144) = ( 0.5000000 0.1796558 -0.0000000), wk = 0.0034722 k( 145) = ( 0.4926918 0.1999952 0.0216125), wk = 0.0034722 k( 146) = ( 0.4853836 0.2203346 0.0432250), wk = 0.0034722 k( 147) = ( 0.4780755 0.2406740 0.0648375), wk = 0.0034722 k( 148) = ( 0.4707673 0.2610134 0.0864501), wk = 0.0034722 k( 149) = ( 0.4634591 0.2813528 0.1080626), wk = 0.0034722 k( 150) = ( 0.4561509 0.3016922 0.1296751), wk = 0.0034722 k( 151) = ( 0.4488427 0.3220316 0.1512876), wk = 0.0034722 k( 152) = ( 0.4415345 0.3423710 0.1729001), wk = 0.0034722 k( 153) = ( 0.4342263 0.3627105 0.1945126), wk = 0.0034722 k( 154) = ( 0.4269182 0.3830498 0.2161251), wk = 0.0034722 k( 155) = ( 0.4196100 0.4033893 0.2377377), wk = 0.0034722 k( 156) = ( 0.4123018 0.4237286 0.2593502), wk = 0.0034722 k( 157) = ( 0.4049936 0.4440680 0.2809627), wk = 0.0034722 k( 158) = ( 0.3976854 0.4644075 0.3025752), wk = 0.0034722 k( 159) = ( 0.3903772 0.4847468 0.3241877), wk = 0.0034722 k( 160) = ( 0.3830691 0.5050863 0.3458003), wk = 0.0034722 k( 161) = ( 0.3757609 0.5254257 0.3674128), wk = 0.0034722 k( 162) = ( 0.3684527 0.5457650 0.3890253), wk = 0.0034722 k( 163) = ( 0.3611445 0.5661045 0.4106378), wk = 0.0034722 k( 164) = ( 0.3538363 0.5864439 0.4322503), wk = 0.0034722 k( 165) = ( 0.3465281 0.6067833 0.4538628), wk = 0.0034722 k( 166) = ( 0.3392199 0.6271227 0.4754753), wk = 0.0034722 k( 167) = ( 0.3319118 0.6474620 0.4970878), wk = 0.0034722 k( 168) = ( 0.3246036 0.6678015 0.5187004), wk = 0.0034722 k( 169) = ( 0.3172954 0.6881409 0.5403129), wk = 0.0034722 k( 170) = ( 0.3099872 0.7084803 0.5619254), wk = 0.0034722 k( 171) = ( 0.3026790 0.7288197 0.5835379), wk = 0.0034722 k( 172) = ( 0.2953709 0.7491591 0.6051504), wk = 0.0034722 k( 173) = ( 0.2880627 0.7694985 0.6267629), wk = 0.0034722 k( 174) = ( 0.2807545 0.7898379 0.6483754), wk = 0.0034722 k( 175) = ( 0.2734463 0.8101773 0.6699880), wk = 0.0034722 k( 176) = ( 0.2661381 0.8305167 0.6916005), wk = 0.0034722 k( 177) = ( 0.2661381 0.8305167 0.6916005), wk = 0.0034722 k( 178) = ( 0.2365672 0.8255262 0.6969033), wk = 0.0034722 k( 179) = ( 0.2069963 0.8205358 0.7022061), wk = 0.0034722 k( 180) = ( 0.1774254 0.8155454 0.7075089), wk = 0.0034722 k( 181) = ( 0.1478545 0.8105549 0.7128117), wk = 0.0034722 k( 182) = ( 0.1182836 0.8055645 0.7181145), wk = 0.0034722 k( 183) = ( 0.0887127 0.8005740 0.7234173), wk = 0.0034722 k( 184) = ( 0.0591418 0.7955836 0.7287201), wk = 0.0034722 k( 185) = ( 0.0295709 0.7905931 0.7340229), wk = 0.0034722 k( 186) = ( 0.0000000 0.7856027 0.7393258), wk = 0.0034722 k( 187) = ( 0.0000000 0.7856027 0.7393258), wk = 0.0034722 k( 188) = ( 0.0073529 0.7651388 0.7610706), wk = 0.0034722 k( 189) = ( 0.0147059 0.7446748 0.7828155), wk = 0.0034722 k( 190) = ( 0.0220588 0.7242108 0.8045604), wk = 0.0034722 k( 191) = ( 0.0294118 0.7037469 0.8263052), wk = 0.0034722 k( 192) = ( 0.0367647 0.6832829 0.8480501), wk = 0.0034722 k( 193) = ( 0.0441177 0.6628189 0.8697950), wk = 0.0034722 k( 194) = ( 0.0514706 0.6423550 0.8915399), wk = 0.0034722 k( 195) = ( 0.0588235 0.6218910 0.9132848), wk = 0.0034722 k( 196) = ( 0.0661765 0.6014270 0.9350296), wk = 0.0034722 k( 197) = ( 0.0735294 0.5809631 0.9567745), wk = 0.0034722 k( 198) = ( 0.0808824 0.5604991 0.9785194), wk = 0.0034722 k( 199) = ( 0.0882353 0.5400351 1.0002642), wk = 0.0034722 k( 200) = ( 0.0955882 0.5195712 1.0220091), wk = 0.0034722 k( 201) = ( 0.1029412 0.4991072 1.0437540), wk = 0.0034722 k( 202) = ( 0.1102941 0.4786432 1.0654989), wk = 0.0034722 k( 203) = ( 0.1176471 0.4581793 1.0872438), wk = 0.0034722 k( 204) = ( 0.1250000 0.4377153 1.1089886), wk = 0.0034722 k( 205) = ( 0.1323529 0.4172514 1.1307335), wk = 0.0034722 k( 206) = ( 0.1397059 0.3967874 1.1524784), wk = 0.0034722 k( 207) = ( 0.1470588 0.3763234 1.1742232), wk = 0.0034722 k( 208) = ( 0.1544118 0.3558595 1.1959681), wk = 0.0034722 k( 209) = ( 0.1617647 0.3353955 1.2177130), wk = 0.0034722 k( 210) = ( 0.1691177 0.3149315 1.2394579), wk = 0.0034722 k( 211) = ( 0.1764706 0.2944676 1.2612028), wk = 0.0034722 k( 212) = ( 0.1838235 0.2740036 1.2829476), wk = 0.0034722 k( 213) = ( 0.1911765 0.2535396 1.3046925), wk = 0.0034722 k( 214) = ( 0.1985294 0.2330757 1.3264374), wk = 0.0034722 k( 215) = ( 0.2058823 0.2126117 1.3481822), wk = 0.0034722 k( 216) = ( 0.2132353 0.1921478 1.3699271), wk = 0.0034722 k( 217) = ( 0.2205882 0.1716838 1.3916720), wk = 0.0034722 k( 218) = ( 0.2279412 0.1512198 1.4134169), wk = 0.0034722 k( 219) = ( 0.2352941 0.1307558 1.4351618), wk = 0.0034722 k( 220) = ( 0.2426471 0.1102919 1.4569066), wk = 0.0034722 k( 221) = ( 0.2500000 0.0898279 1.4786515), wk = 0.0034722 k( 222) = ( 0.2500000 0.0898279 1.4786515), wk = 0.0034722 k( 223) = ( 0.2750000 0.0988107 1.4691065), wk = 0.0034722 k( 224) = ( 0.3000000 0.1077935 1.4595614), wk = 0.0034722 k( 225) = ( 0.3250000 0.1167763 1.4500163), wk = 0.0034722 k( 226) = ( 0.3500000 0.1257591 1.4404713), wk = 0.0034722 k( 227) = ( 0.3750000 0.1347419 1.4309262), wk = 0.0034722 k( 228) = ( 0.4000000 0.1437247 1.4213812), wk = 0.0034722 k( 229) = ( 0.4250000 0.1527075 1.4118361), wk = 0.0034722 k( 230) = ( 0.4500000 0.1616902 1.4022911), wk = 0.0034722 k( 231) = ( 0.4750000 0.1706730 1.3927460), wk = 0.0034722 k( 232) = ( 0.5000000 0.1796558 1.3832009), wk = 0.0034722 k( 233) = ( 0.5000000 0.1796558 1.3832009), wk = 0.0034722 k( 234) = ( 0.5000000 0.1796558 1.3524631), wk = 0.0034722 k( 235) = ( 0.5000000 0.1796558 1.3217254), wk = 0.0034722 k( 236) = ( 0.5000000 0.1796558 1.2909876), wk = 0.0034722 k( 237) = ( 0.5000000 0.1796558 1.2602497), wk = 0.0034722 k( 238) = ( 0.5000000 0.1796558 1.2295119), wk = 0.0034722 k( 239) = ( 0.5000000 0.1796558 1.1987742), wk = 0.0034722 k( 240) = ( 0.5000000 0.1796558 1.1680364), wk = 0.0034722 k( 241) = ( 0.5000000 0.1796558 1.1372986), wk = 0.0034722 k( 242) = ( 0.5000000 0.1796558 1.1065608), wk = 0.0034722 k( 243) = ( 0.5000000 0.1796558 1.0758229), wk = 0.0034722 k( 244) = ( 0.5000000 0.1796558 1.0450852), wk = 0.0034722 k( 245) = ( 0.5000000 0.1796558 1.0143474), wk = 0.0034722 k( 246) = ( 0.5000000 0.1796558 0.9836096), wk = 0.0034722 k( 247) = ( 0.5000000 0.1796558 0.9528718), wk = 0.0034722 k( 248) = ( 0.5000000 0.1796558 0.9221340), wk = 0.0034722 k( 249) = ( 0.5000000 0.1796558 0.8913962), wk = 0.0034722 k( 250) = ( 0.5000000 0.1796558 0.8606584), wk = 0.0034722 k( 251) = ( 0.5000000 0.1796558 0.8299206), wk = 0.0034722 k( 252) = ( 0.5000000 0.1796558 0.7991828), wk = 0.0034722 k( 253) = ( 0.5000000 0.1796558 0.7684450), wk = 0.0034722 k( 254) = ( 0.5000000 0.1796558 0.7377072), wk = 0.0034722 k( 255) = ( 0.5000000 0.1796558 0.7069694), wk = 0.0034722 k( 256) = ( 0.5000000 0.1796558 0.6762316), wk = 0.0034722 k( 257) = ( 0.5000000 0.1796558 0.6454938), wk = 0.0034722 k( 258) = ( 0.5000000 0.1796558 0.6147560), wk = 0.0034722 k( 259) = ( 0.5000000 0.1796558 0.5840182), wk = 0.0034722 k( 260) = ( 0.5000000 0.1796558 0.5532804), wk = 0.0034722 k( 261) = ( 0.5000000 0.1796558 0.5225426), wk = 0.0034722 k( 262) = ( 0.5000000 0.1796558 0.4918048), wk = 0.0034722 k( 263) = ( 0.5000000 0.1796558 0.4610670), wk = 0.0034722 k( 264) = ( 0.5000000 0.1796558 0.4303292), wk = 0.0034722 k( 265) = ( 0.5000000 0.1796558 0.3995914), wk = 0.0034722 k( 266) = ( 0.5000000 0.1796558 0.3688536), wk = 0.0034722 k( 267) = ( 0.5000000 0.1796558 0.3381158), wk = 0.0034722 k( 268) = ( 0.5000000 0.1796558 0.3073780), wk = 0.0034722 k( 269) = ( 0.5000000 0.1796558 0.2766402), wk = 0.0034722 k( 270) = ( 0.5000000 0.1796558 0.2459024), wk = 0.0034722 k( 271) = ( 0.5000000 0.1796558 0.2151646), wk = 0.0034722 k( 272) = ( 0.5000000 0.1796558 0.1844268), wk = 0.0034722 k( 273) = ( 0.5000000 0.1796558 0.1536890), wk = 0.0034722 k( 274) = ( 0.5000000 0.1796558 0.1229512), wk = 0.0034722 k( 275) = ( 0.5000000 0.1796558 0.0922134), wk = 0.0034722 k( 276) = ( 0.5000000 0.1796558 0.0614756), wk = 0.0034722 k( 277) = ( 0.5000000 0.1796558 0.0307378), wk = 0.0034722 k( 278) = ( 0.5000000 0.1796558 -0.0000000), wk = 0.0034722 k( 279) = ( 0.0000000 0.0000000 1.4786515), wk = 0.0034722 k( 280) = ( 0.0277778 0.0099809 1.4786515), wk = 0.0034722 k( 281) = ( 0.0555556 0.0199618 1.4786515), wk = 0.0034722 k( 282) = ( 0.0833333 0.0299426 1.4786515), wk = 0.0034722 k( 283) = ( 0.1111111 0.0399235 1.4786515), wk = 0.0034722 k( 284) = ( 0.1388889 0.0499044 1.4786515), wk = 0.0034722 k( 285) = ( 0.1666667 0.0598853 1.4786515), wk = 0.0034722 k( 286) = ( 0.1944444 0.0698662 1.4786515), wk = 0.0034722 k( 287) = ( 0.2222222 0.0798470 1.4786515), wk = 0.0034722 k( 288) = ( 0.2500000 0.0898279 1.4786515), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.0104167), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0034722 k( 4) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0034722 k( 5) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0034722 k( 6) = ( 0.0000000 0.0000000 0.0520833), wk = 0.0034722 k( 7) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0034722 k( 8) = ( 0.0000000 0.0000000 0.0729167), wk = 0.0034722 k( 9) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0034722 k( 10) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0034722 k( 11) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0034722 k( 12) = ( 0.0000000 0.0000000 0.1145833), wk = 0.0034722 k( 13) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0034722 k( 14) = ( 0.0000000 0.0000000 0.1354167), wk = 0.0034722 k( 15) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0034722 k( 16) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0034722 k( 17) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0034722 k( 18) = ( 0.0000000 0.0000000 0.1770833), wk = 0.0034722 k( 19) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0034722 k( 20) = ( 0.0000000 0.0000000 0.1979167), wk = 0.0034722 k( 21) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0034722 k( 22) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0034722 k( 23) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0034722 k( 24) = ( 0.0000000 0.0000000 0.2395833), wk = 0.0034722 k( 25) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034722 k( 26) = ( 0.0000000 0.0000000 0.2604167), wk = 0.0034722 k( 27) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0034722 k( 28) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0034722 k( 29) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0034722 k( 30) = ( 0.0000000 0.0000000 0.3020833), wk = 0.0034722 k( 31) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0034722 k( 32) = ( 0.0000000 0.0000000 0.3229167), wk = 0.0034722 k( 33) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0034722 k( 34) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0034722 k( 35) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0034722 k( 36) = ( 0.0000000 0.0000000 0.3645833), wk = 0.0034722 k( 37) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0034722 k( 38) = ( 0.0000000 0.0000000 0.3854167), wk = 0.0034722 k( 39) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0034722 k( 40) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0034722 k( 41) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0034722 k( 42) = ( 0.0000000 0.0000000 0.4270833), wk = 0.0034722 k( 43) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0034722 k( 44) = ( 0.0000000 0.0000000 0.4479167), wk = 0.0034722 k( 45) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0034722 k( 46) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0034722 k( 47) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0034722 k( 48) = ( 0.0000000 0.0000000 0.4895833), wk = 0.0034722 k( 49) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034722 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034722 k( 51) = ( -0.0080690 0.0080691 0.5000000), wk = 0.0034722 k( 52) = ( -0.0161381 0.0161381 0.5000000), wk = 0.0034722 k( 53) = ( -0.0242072 0.0242072 0.5000000), wk = 0.0034722 k( 54) = ( -0.0322762 0.0322762 0.5000000), wk = 0.0034722 k( 55) = ( -0.0322762 0.0322762 0.5000000), wk = 0.0034722 k( 56) = ( -0.0395844 0.0395844 0.4926918), wk = 0.0034722 k( 57) = ( -0.0468926 0.0468926 0.4853836), wk = 0.0034722 k( 58) = ( -0.0542008 0.0542008 0.4780755), wk = 0.0034722 k( 59) = ( -0.0615089 0.0615090 0.4707673), wk = 0.0034722 k( 60) = ( -0.0688171 0.0688171 0.4634591), wk = 0.0034722 k( 61) = ( -0.0761253 0.0761253 0.4561509), wk = 0.0034722 k( 62) = ( -0.0834335 0.0834335 0.4488427), wk = 0.0034722 k( 63) = ( -0.0907417 0.0907417 0.4415345), wk = 0.0034722 k( 64) = ( -0.0980499 0.0980499 0.4342263), wk = 0.0034722 k( 65) = ( -0.1053581 0.1053581 0.4269182), wk = 0.0034722 k( 66) = ( -0.1126662 0.1126662 0.4196100), wk = 0.0034722 k( 67) = ( -0.1199744 0.1199744 0.4123018), wk = 0.0034722 k( 68) = ( -0.1272826 0.1272826 0.4049936), wk = 0.0034722 k( 69) = ( -0.1345908 0.1345908 0.3976854), wk = 0.0034722 k( 70) = ( -0.1418990 0.1418990 0.3903772), wk = 0.0034722 k( 71) = ( -0.1492072 0.1492072 0.3830691), wk = 0.0034722 k( 72) = ( -0.1565153 0.1565153 0.3757609), wk = 0.0034722 k( 73) = ( -0.1638235 0.1638235 0.3684527), wk = 0.0034722 k( 74) = ( -0.1711317 0.1711317 0.3611445), wk = 0.0034722 k( 75) = ( -0.1784399 0.1784399 0.3538363), wk = 0.0034722 k( 76) = ( -0.1857481 0.1857481 0.3465281), wk = 0.0034722 k( 77) = ( -0.1930563 0.1930563 0.3392200), wk = 0.0034722 k( 78) = ( -0.2003644 0.2003645 0.3319118), wk = 0.0034722 k( 79) = ( -0.2076726 0.2076726 0.3246036), wk = 0.0034722 k( 80) = ( -0.2149808 0.2149808 0.3172954), wk = 0.0034722 k( 81) = ( -0.2222890 0.2222890 0.3099872), wk = 0.0034722 k( 82) = ( -0.2295972 0.2295972 0.3026790), wk = 0.0034722 k( 83) = ( -0.2369054 0.2369054 0.2953709), wk = 0.0034722 k( 84) = ( -0.2442136 0.2442136 0.2880627), wk = 0.0034722 k( 85) = ( -0.2515217 0.2515217 0.2807545), wk = 0.0034722 k( 86) = ( -0.2588299 0.2588299 0.2734463), wk = 0.0034722 k( 87) = ( -0.2661381 0.2661381 0.2661381), wk = 0.0034722 k( 88) = ( -0.2661381 0.2661381 0.2661381), wk = 0.0034722 k( 89) = ( -0.2587454 0.2587454 0.2587454), wk = 0.0034722 k( 90) = ( -0.2513527 0.2513527 0.2513527), wk = 0.0034722 k( 91) = ( -0.2439599 0.2439599 0.2439599), wk = 0.0034722 k( 92) = ( -0.2365672 0.2365672 0.2365672), wk = 0.0034722 k( 93) = ( -0.2291745 0.2291745 0.2291745), wk = 0.0034722 k( 94) = ( -0.2217818 0.2217818 0.2217818), wk = 0.0034722 k( 95) = ( -0.2143890 0.2143890 0.2143890), wk = 0.0034722 k( 96) = ( -0.2069963 0.2069963 0.2069963), wk = 0.0034722 k( 97) = ( -0.1996036 0.1996036 0.1996036), wk = 0.0034722 k( 98) = ( -0.1922109 0.1922109 0.1922109), wk = 0.0034722 k( 99) = ( -0.1848181 0.1848181 0.1848181), wk = 0.0034722 k( 100) = ( -0.1774254 0.1774254 0.1774254), wk = 0.0034722 k( 101) = ( -0.1700327 0.1700327 0.1700327), wk = 0.0034722 k( 102) = ( -0.1626400 0.1626400 0.1626400), wk = 0.0034722 k( 103) = ( -0.1552472 0.1552472 0.1552472), wk = 0.0034722 k( 104) = ( -0.1478545 0.1478545 0.1478545), wk = 0.0034722 k( 105) = ( -0.1404618 0.1404618 0.1404618), wk = 0.0034722 k( 106) = ( -0.1330690 0.1330691 0.1330691), wk = 0.0034722 k( 107) = ( -0.1256763 0.1256763 0.1256763), wk = 0.0034722 k( 108) = ( -0.1182836 0.1182836 0.1182836), wk = 0.0034722 k( 109) = ( -0.1108909 0.1108909 0.1108909), wk = 0.0034722 k( 110) = ( -0.1034981 0.1034982 0.1034981), wk = 0.0034722 k( 111) = ( -0.0961054 0.0961054 0.0961054), wk = 0.0034722 k( 112) = ( -0.0887127 0.0887127 0.0887127), wk = 0.0034722 k( 113) = ( -0.0813200 0.0813200 0.0813200), wk = 0.0034722 k( 114) = ( -0.0739272 0.0739273 0.0739272), wk = 0.0034722 k( 115) = ( -0.0665345 0.0665345 0.0665345), wk = 0.0034722 k( 116) = ( -0.0591418 0.0591418 0.0591418), wk = 0.0034722 k( 117) = ( -0.0517491 0.0517491 0.0517491), wk = 0.0034722 k( 118) = ( -0.0443564 0.0443564 0.0443564), wk = 0.0034722 k( 119) = ( -0.0369636 0.0369636 0.0369636), wk = 0.0034722 k( 120) = ( -0.0295709 0.0295709 0.0295709), wk = 0.0034722 k( 121) = ( -0.0221782 0.0221782 0.0221782), wk = 0.0034722 k( 122) = ( -0.0147855 0.0147855 0.0147855), wk = 0.0034722 k( 123) = ( -0.0073927 0.0073927 0.0073927), wk = 0.0034722 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 126) = ( 0.0277778 0.0277778 -0.0277778), wk = 0.0034722 k( 127) = ( 0.0555556 0.0555556 -0.0555556), wk = 0.0034722 k( 128) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0034722 k( 129) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0034722 k( 130) = ( 0.1388889 0.1388889 -0.1388889), wk = 0.0034722 k( 131) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0034722 k( 132) = ( 0.1944444 0.1944444 -0.1944444), wk = 0.0034722 k( 133) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0034722 k( 134) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0034722 k( 135) = ( 0.2777778 0.2777778 -0.2777778), wk = 0.0034722 k( 136) = ( 0.3055556 0.3055556 -0.3055556), wk = 0.0034722 k( 137) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0034722 k( 138) = ( 0.3611111 0.3611111 -0.3611111), wk = 0.0034722 k( 139) = ( 0.3888889 0.3888889 -0.3888889), wk = 0.0034722 k( 140) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0034722 k( 141) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0034722 k( 142) = ( 0.4722222 0.4722222 -0.4722222), wk = 0.0034722 k( 143) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0034722 k( 144) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0034722 k( 145) = ( 0.4926918 0.5073082 -0.4926918), wk = 0.0034722 k( 146) = ( 0.4853836 0.5146164 -0.4853836), wk = 0.0034722 k( 147) = ( 0.4780755 0.5219245 -0.4780754), wk = 0.0034722 k( 148) = ( 0.4707673 0.5292327 -0.4707673), wk = 0.0034722 k( 149) = ( 0.4634591 0.5365409 -0.4634591), wk = 0.0034722 k( 150) = ( 0.4561509 0.5438491 -0.4561509), wk = 0.0034722 k( 151) = ( 0.4488427 0.5511573 -0.4488427), wk = 0.0034722 k( 152) = ( 0.4415345 0.5584655 -0.4415345), wk = 0.0034722 k( 153) = ( 0.4342263 0.5657737 -0.4342263), wk = 0.0034722 k( 154) = ( 0.4269182 0.5730818 -0.4269182), wk = 0.0034722 k( 155) = ( 0.4196100 0.5803900 -0.4196100), wk = 0.0034722 k( 156) = ( 0.4123018 0.5876982 -0.4123018), wk = 0.0034722 k( 157) = ( 0.4049936 0.5950064 -0.4049936), wk = 0.0034722 k( 158) = ( 0.3976854 0.6023146 -0.3976854), wk = 0.0034722 k( 159) = ( 0.3903772 0.6096228 -0.3903772), wk = 0.0034722 k( 160) = ( 0.3830691 0.6169309 -0.3830690), wk = 0.0034722 k( 161) = ( 0.3757609 0.6242391 -0.3757609), wk = 0.0034722 k( 162) = ( 0.3684527 0.6315473 -0.3684527), wk = 0.0034722 k( 163) = ( 0.3611445 0.6388555 -0.3611445), wk = 0.0034722 k( 164) = ( 0.3538363 0.6461637 -0.3538363), wk = 0.0034722 k( 165) = ( 0.3465281 0.6534719 -0.3465281), wk = 0.0034722 k( 166) = ( 0.3392199 0.6607801 -0.3392200), wk = 0.0034722 k( 167) = ( 0.3319118 0.6680882 -0.3319118), wk = 0.0034722 k( 168) = ( 0.3246036 0.6753964 -0.3246036), wk = 0.0034722 k( 169) = ( 0.3172954 0.6827046 -0.3172954), wk = 0.0034722 k( 170) = ( 0.3099872 0.6900128 -0.3099872), wk = 0.0034722 k( 171) = ( 0.3026790 0.6973210 -0.3026790), wk = 0.0034722 k( 172) = ( 0.2953709 0.7046292 -0.2953709), wk = 0.0034722 k( 173) = ( 0.2880627 0.7119373 -0.2880627), wk = 0.0034722 k( 174) = ( 0.2807545 0.7192455 -0.2807545), wk = 0.0034722 k( 175) = ( 0.2734463 0.7265537 -0.2734463), wk = 0.0034722 k( 176) = ( 0.2661381 0.7338619 -0.2661381), wk = 0.0034722 k( 177) = ( 0.2661381 0.7338619 -0.2661381), wk = 0.0034722 k( 178) = ( 0.2365672 0.7078772 -0.2365672), wk = 0.0034722 k( 179) = ( 0.2069963 0.6818926 -0.2069963), wk = 0.0034722 k( 180) = ( 0.1774254 0.6559079 -0.1774254), wk = 0.0034722 k( 181) = ( 0.1478545 0.6299233 -0.1478545), wk = 0.0034722 k( 182) = ( 0.1182836 0.6039386 -0.1182836), wk = 0.0034722 k( 183) = ( 0.0887127 0.5779540 -0.0887127), wk = 0.0034722 k( 184) = ( 0.0591418 0.5519693 -0.0591418), wk = 0.0034722 k( 185) = ( 0.0295709 0.5259847 -0.0295709), wk = 0.0034722 k( 186) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034722 k( 187) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034722 k( 188) = ( 0.0073529 0.4926471 0.0073529), wk = 0.0034722 k( 189) = ( 0.0147059 0.4852941 0.0147059), wk = 0.0034722 k( 190) = ( 0.0220588 0.4779412 0.0220588), wk = 0.0034722 k( 191) = ( 0.0294118 0.4705882 0.0294118), wk = 0.0034722 k( 192) = ( 0.0367647 0.4632353 0.0367647), wk = 0.0034722 k( 193) = ( 0.0441177 0.4558823 0.0441176), wk = 0.0034722 k( 194) = ( 0.0514706 0.4485294 0.0514706), wk = 0.0034722 k( 195) = ( 0.0588235 0.4411765 0.0588235), wk = 0.0034722 k( 196) = ( 0.0661765 0.4338235 0.0661765), wk = 0.0034722 k( 197) = ( 0.0735294 0.4264706 0.0735294), wk = 0.0034722 k( 198) = ( 0.0808824 0.4191177 0.0808823), wk = 0.0034722 k( 199) = ( 0.0882353 0.4117647 0.0882353), wk = 0.0034722 k( 200) = ( 0.0955882 0.4044118 0.0955882), wk = 0.0034722 k( 201) = ( 0.1029412 0.3970588 0.1029412), wk = 0.0034722 k( 202) = ( 0.1102941 0.3897059 0.1102941), wk = 0.0034722 k( 203) = ( 0.1176471 0.3823529 0.1176471), wk = 0.0034722 k( 204) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0034722 k( 205) = ( 0.1323529 0.3676471 0.1323529), wk = 0.0034722 k( 206) = ( 0.1397059 0.3602941 0.1397059), wk = 0.0034722 k( 207) = ( 0.1470588 0.3529412 0.1470588), wk = 0.0034722 k( 208) = ( 0.1544118 0.3455882 0.1544118), wk = 0.0034722 k( 209) = ( 0.1617647 0.3382353 0.1617647), wk = 0.0034722 k( 210) = ( 0.1691177 0.3308823 0.1691177), wk = 0.0034722 k( 211) = ( 0.1764706 0.3235294 0.1764706), wk = 0.0034722 k( 212) = ( 0.1838235 0.3161765 0.1838235), wk = 0.0034722 k( 213) = ( 0.1911765 0.3088235 0.1911765), wk = 0.0034722 k( 214) = ( 0.1985294 0.3014706 0.1985294), wk = 0.0034722 k( 215) = ( 0.2058823 0.2941176 0.2058823), wk = 0.0034722 k( 216) = ( 0.2132353 0.2867647 0.2132353), wk = 0.0034722 k( 217) = ( 0.2205882 0.2794118 0.2205882), wk = 0.0034722 k( 218) = ( 0.2279412 0.2720588 0.2279412), wk = 0.0034722 k( 219) = ( 0.2352941 0.2647059 0.2352941), wk = 0.0034722 k( 220) = ( 0.2426471 0.2573529 0.2426471), wk = 0.0034722 k( 221) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034722 k( 222) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034722 k( 223) = ( 0.2750000 0.2750000 0.2217724), wk = 0.0034722 k( 224) = ( 0.3000000 0.3000000 0.1935448), wk = 0.0034722 k( 225) = ( 0.3250000 0.3250000 0.1653171), wk = 0.0034722 k( 226) = ( 0.3500000 0.3500000 0.1370895), wk = 0.0034722 k( 227) = ( 0.3750000 0.3750000 0.1088619), wk = 0.0034722 k( 228) = ( 0.4000000 0.4000000 0.0806343), wk = 0.0034722 k( 229) = ( 0.4250000 0.4250000 0.0524067), wk = 0.0034722 k( 230) = ( 0.4500000 0.4500000 0.0241790), wk = 0.0034722 k( 231) = ( 0.4750000 0.4750000 -0.0040486), wk = 0.0034722 k( 232) = ( 0.5000000 0.5000000 -0.0322762), wk = 0.0034722 k( 233) = ( 0.5000000 0.5000000 -0.0322762), wk = 0.0034722 k( 234) = ( 0.5000000 0.5000000 -0.0426701), wk = 0.0034722 k( 235) = ( 0.5000000 0.5000000 -0.0530639), wk = 0.0034722 k( 236) = ( 0.5000000 0.5000000 -0.0634578), wk = 0.0034722 k( 237) = ( 0.5000000 0.5000000 -0.0738517), wk = 0.0034722 k( 238) = ( 0.5000000 0.5000000 -0.0842455), wk = 0.0034722 k( 239) = ( 0.5000000 0.5000000 -0.0946394), wk = 0.0034722 k( 240) = ( 0.5000000 0.5000000 -0.1050332), wk = 0.0034722 k( 241) = ( 0.5000000 0.5000000 -0.1154271), wk = 0.0034722 k( 242) = ( 0.5000000 0.5000000 -0.1258210), wk = 0.0034722 k( 243) = ( 0.5000000 0.5000000 -0.1362148), wk = 0.0034722 k( 244) = ( 0.5000000 0.5000000 -0.1466087), wk = 0.0034722 k( 245) = ( 0.5000000 0.5000000 -0.1570026), wk = 0.0034722 k( 246) = ( 0.5000000 0.5000000 -0.1673964), wk = 0.0034722 k( 247) = ( 0.5000000 0.5000000 -0.1777903), wk = 0.0034722 k( 248) = ( 0.5000000 0.5000000 -0.1881841), wk = 0.0034722 k( 249) = ( 0.5000000 0.5000000 -0.1985780), wk = 0.0034722 k( 250) = ( 0.5000000 0.5000000 -0.2089719), wk = 0.0034722 k( 251) = ( 0.5000000 0.5000000 -0.2193657), wk = 0.0034722 k( 252) = ( 0.5000000 0.5000000 -0.2297596), wk = 0.0034722 k( 253) = ( 0.5000000 0.5000000 -0.2401534), wk = 0.0034722 k( 254) = ( 0.5000000 0.5000000 -0.2505473), wk = 0.0034722 k( 255) = ( 0.5000000 0.5000000 -0.2609412), wk = 0.0034722 k( 256) = ( 0.5000000 0.5000000 -0.2713350), wk = 0.0034722 k( 257) = ( 0.5000000 0.5000000 -0.2817289), wk = 0.0034722 k( 258) = ( 0.5000000 0.5000000 -0.2921228), wk = 0.0034722 k( 259) = ( 0.5000000 0.5000000 -0.3025166), wk = 0.0034722 k( 260) = ( 0.5000000 0.5000000 -0.3129105), wk = 0.0034722 k( 261) = ( 0.5000000 0.5000000 -0.3233043), wk = 0.0034722 k( 262) = ( 0.5000000 0.5000000 -0.3336982), wk = 0.0034722 k( 263) = ( 0.5000000 0.5000000 -0.3440921), wk = 0.0034722 k( 264) = ( 0.5000000 0.5000000 -0.3544859), wk = 0.0034722 k( 265) = ( 0.5000000 0.5000000 -0.3648798), wk = 0.0034722 k( 266) = ( 0.5000000 0.5000000 -0.3752737), wk = 0.0034722 k( 267) = ( 0.5000000 0.5000000 -0.3856675), wk = 0.0034722 k( 268) = ( 0.5000000 0.5000000 -0.3960614), wk = 0.0034722 k( 269) = ( 0.5000000 0.5000000 -0.4064552), wk = 0.0034722 k( 270) = ( 0.5000000 0.5000000 -0.4168491), wk = 0.0034722 k( 271) = ( 0.5000000 0.5000000 -0.4272430), wk = 0.0034722 k( 272) = ( 0.5000000 0.5000000 -0.4376368), wk = 0.0034722 k( 273) = ( 0.5000000 0.5000000 -0.4480307), wk = 0.0034722 k( 274) = ( 0.5000000 0.5000000 -0.4584245), wk = 0.0034722 k( 275) = ( 0.5000000 0.5000000 -0.4688184), wk = 0.0034722 k( 276) = ( 0.5000000 0.5000000 -0.4792123), wk = 0.0034722 k( 277) = ( 0.5000000 0.5000000 -0.4896061), wk = 0.0034722 k( 278) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0034722 k( 279) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034722 k( 280) = ( 0.0277778 0.0277778 0.4722222), wk = 0.0034722 k( 281) = ( 0.0555556 0.0555556 0.4444444), wk = 0.0034722 k( 282) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0034722 k( 283) = ( 0.1111111 0.1111111 0.3888889), wk = 0.0034722 k( 284) = ( 0.1388889 0.1388889 0.3611111), wk = 0.0034722 k( 285) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0034722 k( 286) = ( 0.1944444 0.1944444 0.3055556), wk = 0.0034722 k( 287) = ( 0.2222222 0.2222222 0.2777778), wk = 0.0034722 k( 288) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034722 Dense grid: 64659 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 516, 30) NL pseudopotentials 0.60 Mb ( 258, 152) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2021) G-vector shells 0.01 Mb ( 901) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 516, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.14 Mb ( 152, 2, 30) The potential is recalculated from file : ./La2Bi.save/charge-density.dat Starting wfc are 88 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.6 secs Computing kpt #: 2 total cpu time spent up to now is 7.2 secs Computing kpt #: 3 total cpu time spent up to now is 10.0 secs Computing kpt #: 4 total cpu time spent up to now is 12.7 secs Computing kpt #: 5 total cpu time spent up to now is 15.4 secs Computing kpt #: 6 total cpu time spent up to now is 18.1 secs Computing kpt #: 7 total cpu time spent up to now is 20.8 secs Computing kpt #: 8 total cpu time spent up to now is 23.5 secs Computing kpt #: 9 total cpu time spent up to now is 26.3 secs Computing kpt #: 10 total cpu time spent up to now is 29.0 secs Computing kpt #: 11 total cpu time spent up to now is 31.7 secs Computing kpt #: 12 total cpu time spent up to now is 34.5 secs Computing kpt #: 13 total cpu time spent up to now is 37.2 secs Computing kpt #: 14 total cpu time spent up to now is 40.1 secs Computing kpt #: 15 total cpu time spent up to now is 43.1 secs Computing kpt #: 16 total cpu time spent up to now is 46.1 secs Computing kpt #: 17 total cpu time spent up to now is 49.2 secs Computing kpt #: 18 total cpu time spent up to now is 52.3 secs Computing kpt #: 19 total cpu time spent up to now is 55.6 secs Computing kpt #: 20 total cpu time spent up to now is 58.8 secs Computing kpt #: 21 total cpu time spent up to now is 62.3 secs Computing kpt #: 22 total cpu time spent up to now is 66.1 secs Computing kpt #: 23 total cpu time spent up to now is 70.0 secs Computing kpt #: 24 total cpu time spent up to now is 74.3 secs Computing kpt #: 25 total cpu time spent up to now is 78.4 secs Computing kpt #: 26 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 82.9 secs Computing kpt #: 27 total cpu time spent up to now is 87.1 secs Computing kpt #: 28 total cpu time spent up to now is 91.0 secs Computing kpt #: 29 total cpu time spent up to now is 94.8 secs Computing kpt #: 30 total cpu time spent up to now is 98.3 secs Computing kpt #: 31 total cpu time spent up to now is 101.7 secs Computing kpt #: 32 total cpu time spent up to now is 105.2 secs Computing kpt #: 33 total cpu time spent up to now is 108.8 secs Computing kpt #: 34 total cpu time spent up to now is 112.8 secs Computing kpt #: 35 total cpu time spent up to now is 117.0 secs Computing kpt #: 36 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 121.2 secs Computing kpt #: 37 total cpu time spent up to now is 125.3 secs Computing kpt #: 38 total cpu time spent up to now is 129.4 secs Computing kpt #: 39 total cpu time spent up to now is 133.3 secs Computing kpt #: 40 total cpu time spent up to now is 137.0 secs Computing kpt #: 41 total cpu time spent up to now is 140.5 secs Computing kpt #: 42 total cpu time spent up to now is 143.9 secs Computing kpt #: 43 total cpu time spent up to now is 147.5 secs Computing kpt #: 44 total cpu time spent up to now is 151.3 secs Computing kpt #: 45 total cpu time spent up to now is 155.0 secs Computing kpt #: 46 total cpu time spent up to now is 158.7 secs Computing kpt #: 47 total cpu time spent up to now is 162.7 secs Computing kpt #: 48 total cpu time spent up to now is 166.6 secs Computing kpt #: 49 total cpu time spent up to now is 170.4 secs Computing kpt #: 50 total cpu time spent up to now is 174.1 secs Computing kpt #: 51 total cpu time spent up to now is 178.0 secs Computing kpt #: 52 total cpu time spent up to now is 182.6 secs Computing kpt #: 53 total cpu time spent up to now is 188.4 secs Computing kpt #: 54 total cpu time spent up to now is 192.1 secs Computing kpt #: 55 total cpu time spent up to now is 195.8 secs Computing kpt #: 56 total cpu time spent up to now is 199.5 secs Computing kpt #: 57 total cpu time spent up to now is 203.1 secs Computing kpt #: 58 total cpu time spent up to now is 206.6 secs Computing kpt #: 59 total cpu time spent up to now is 210.0 secs Computing kpt #: 60 total cpu time spent up to now is 213.4 secs Computing kpt #: 61 total cpu time spent up to now is 216.6 secs Computing kpt #: 62 total cpu time spent up to now is 219.7 secs Computing kpt #: 63 total cpu time spent up to now is 223.0 secs Computing kpt #: 64 total cpu time spent up to now is 226.1 secs Computing kpt #: 65 total cpu time spent up to now is 229.4 secs Computing kpt #: 66 total cpu time spent up to now is 232.4 secs Computing kpt #: 67 total cpu time spent up to now is 235.5 secs Computing kpt #: 68 total cpu time spent up to now is 238.6 secs Computing kpt #: 69 total cpu time spent up to now is 241.6 secs Computing kpt #: 70 total cpu time spent up to now is 244.8 secs Computing kpt #: 71 total cpu time spent up to now is 247.8 secs Computing kpt #: 72 total cpu time spent up to now is 251.3 secs Computing kpt #: 73 total cpu time spent up to now is 254.6 secs Computing kpt #: 74 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 258.9 secs Computing kpt #: 75 total cpu time spent up to now is 262.6 secs Computing kpt #: 76 total cpu time spent up to now is 265.9 secs Computing kpt #: 77 total cpu time spent up to now is 269.1 secs Computing kpt #: 78 total cpu time spent up to now is 272.2 secs Computing kpt #: 79 total cpu time spent up to now is 275.2 secs Computing kpt #: 80 total cpu time spent up to now is 278.3 secs Computing kpt #: 81 total cpu time spent up to now is 281.5 secs Computing kpt #: 82 total cpu time spent up to now is 284.8 secs Computing kpt #: 83 total cpu time spent up to now is 288.4 secs Computing kpt #: 84 total cpu time spent up to now is 291.9 secs Computing kpt #: 85 total cpu time spent up to now is 295.2 secs Computing kpt #: 86 total cpu time spent up to now is 298.5 secs Computing kpt #: 87 total cpu time spent up to now is 301.7 secs Computing kpt #: 88 total cpu time spent up to now is 304.9 secs Computing kpt #: 89 total cpu time spent up to now is 308.0 secs Computing kpt #: 90 total cpu time spent up to now is 311.2 secs Computing kpt #: 91 total cpu time spent up to now is 314.3 secs Computing kpt #: 92 total cpu time spent up to now is 317.4 secs Computing kpt #: 93 total cpu time spent up to now is 320.5 secs Computing kpt #: 94 total cpu time spent up to now is 323.7 secs Computing kpt #: 95 total cpu time spent up to now is 327.1 secs Computing kpt #: 96 total cpu time spent up to now is 330.7 secs Computing kpt #: 97 total cpu time spent up to now is 334.4 secs Computing kpt #: 98 total cpu time spent up to now is 337.8 secs Computing kpt #: 99 total cpu time spent up to now is 341.0 secs Computing kpt #: 100 total cpu time spent up to now is 344.1 secs Computing kpt #: 101 total cpu time spent up to now is 347.1 secs Computing kpt #: 102 total cpu time spent up to now is 350.1 secs Computing kpt #: 103 total cpu time spent up to now is 353.0 secs Computing kpt #: 104 total cpu time spent up to now is 355.8 secs Computing kpt #: 105 total cpu time spent up to now is 358.5 secs Computing kpt #: 106 total cpu time spent up to now is 361.2 secs Computing kpt #: 107 total cpu time spent up to now is 363.9 secs Computing kpt #: 108 total cpu time spent up to now is 366.6 secs Computing kpt #: 109 total cpu time spent up to now is 369.3 secs Computing kpt #: 110 total cpu time spent up to now is 372.0 secs Computing kpt #: 111 total cpu time spent up to now is 374.6 secs Computing kpt #: 112 total cpu time spent up to now is 377.2 secs Computing kpt #: 113 total cpu time spent up to now is 379.8 secs Computing kpt #: 114 total cpu time spent up to now is 382.5 secs Computing kpt #: 115 total cpu time spent up to now is 385.1 secs Computing kpt #: 116 total cpu time spent up to now is 387.7 secs Computing kpt #: 117 total cpu time spent up to now is 390.4 secs Computing kpt #: 118 total cpu time spent up to now is 393.0 secs Computing kpt #: 119 total cpu time spent up to now is 395.7 secs Computing kpt #: 120 total cpu time spent up to now is 398.4 secs Computing kpt #: 121 total cpu time spent up to now is 401.1 secs Computing kpt #: 122 total cpu time spent up to now is 403.8 secs Computing kpt #: 123 total cpu time spent up to now is 406.5 secs Computing kpt #: 124 total cpu time spent up to now is 409.2 secs Computing kpt #: 125 total cpu time spent up to now is 411.8 secs Computing kpt #: 126 total cpu time spent up to now is 414.6 secs Computing kpt #: 127 total cpu time spent up to now is 417.3 secs Computing kpt #: 128 total cpu time spent up to now is 420.0 secs Computing kpt #: 129 total cpu time spent up to now is 422.7 secs Computing kpt #: 130 total cpu time spent up to now is 425.4 secs Computing kpt #: 131 total cpu time spent up to now is 428.1 secs Computing kpt #: 132 total cpu time spent up to now is 430.8 secs Computing kpt #: 133 total cpu time spent up to now is 433.5 secs Computing kpt #: 134 total cpu time spent up to now is 436.2 secs Computing kpt #: 135 total cpu time spent up to now is 438.9 secs Computing kpt #: 136 total cpu time spent up to now is 441.6 secs Computing kpt #: 137 total cpu time spent up to now is 444.5 secs Computing kpt #: 138 total cpu time spent up to now is 447.2 secs Computing kpt #: 139 total cpu time spent up to now is 450.2 secs Computing kpt #: 140 total cpu time spent up to now is 453.1 secs Computing kpt #: 141 total cpu time spent up to now is 456.0 secs Computing kpt #: 142 total cpu time spent up to now is 458.9 secs Computing kpt #: 143 total cpu time spent up to now is 461.8 secs Computing kpt #: 144 total cpu time spent up to now is 464.7 secs Computing kpt #: 145 total cpu time spent up to now is 467.6 secs Computing kpt #: 146 total cpu time spent up to now is 470.6 secs Computing kpt #: 147 total cpu time spent up to now is 473.5 secs Computing kpt #: 148 total cpu time spent up to now is 476.5 secs Computing kpt #: 149 total cpu time spent up to now is 479.6 secs Computing kpt #: 150 total cpu time spent up to now is 482.8 secs Computing kpt #: 151 total cpu time spent up to now is 488.8 secs Computing kpt #: 152 total cpu time spent up to now is 492.3 secs Computing kpt #: 153 total cpu time spent up to now is 495.9 secs Computing kpt #: 154 total cpu time spent up to now is 499.9 secs Computing kpt #: 155 total cpu time spent up to now is 503.8 secs Computing kpt #: 156 total cpu time spent up to now is 508.2 secs Computing kpt #: 157 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 512.6 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 517.0 secs Computing kpt #: 159 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 521.4 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 525.9 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 530.3 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 534.7 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 539.1 secs Computing kpt #: 164 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 543.4 secs Computing kpt #: 165 total cpu time spent up to now is 547.5 secs Computing kpt #: 166 total cpu time spent up to now is 551.4 secs Computing kpt #: 167 total cpu time spent up to now is 554.9 secs Computing kpt #: 168 total cpu time spent up to now is 558.5 secs Computing kpt #: 169 total cpu time spent up to now is 562.0 secs Computing kpt #: 170 total cpu time spent up to now is 565.8 secs Computing kpt #: 171 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 570.2 secs Computing kpt #: 172 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 574.5 secs Computing kpt #: 173 total cpu time spent up to now is 578.8 secs Computing kpt #: 174 total cpu time spent up to now is 582.3 secs Computing kpt #: 175 total cpu time spent up to now is 585.6 secs Computing kpt #: 176 total cpu time spent up to now is 588.8 secs Computing kpt #: 177 total cpu time spent up to now is 592.0 secs Computing kpt #: 178 total cpu time spent up to now is 595.2 secs Computing kpt #: 179 total cpu time spent up to now is 598.4 secs Computing kpt #: 180 total cpu time spent up to now is 601.9 secs Computing kpt #: 181 total cpu time spent up to now is 605.4 secs Computing kpt #: 182 total cpu time spent up to now is 609.3 secs Computing kpt #: 183 total cpu time spent up to now is 613.4 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 617.6 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 621.9 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 626.2 secs Computing kpt #: 187 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 630.4 secs Computing kpt #: 188 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 634.7 secs Computing kpt #: 189 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 639.0 secs Computing kpt #: 190 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 643.2 secs Computing kpt #: 191 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 647.5 secs Computing kpt #: 192 total cpu time spent up to now is 651.8 secs Computing kpt #: 193 total cpu time spent up to now is 655.3 secs Computing kpt #: 194 total cpu time spent up to now is 658.5 secs Computing kpt #: 195 total cpu time spent up to now is 661.6 secs Computing kpt #: 196 total cpu time spent up to now is 664.6 secs Computing kpt #: 197 total cpu time spent up to now is 667.6 secs Computing kpt #: 198 total cpu time spent up to now is 670.4 secs Computing kpt #: 199 total cpu time spent up to now is 673.1 secs Computing kpt #: 200 total cpu time spent up to now is 675.9 secs Computing kpt #: 201 total cpu time spent up to now is 678.6 secs Computing kpt #: 202 total cpu time spent up to now is 681.3 secs Computing kpt #: 203 total cpu time spent up to now is 684.0 secs Computing kpt #: 204 total cpu time spent up to now is 686.7 secs Computing kpt #: 205 total cpu time spent up to now is 689.5 secs Computing kpt #: 206 total cpu time spent up to now is 692.3 secs Computing kpt #: 207 total cpu time spent up to now is 695.0 secs Computing kpt #: 208 total cpu time spent up to now is 697.8 secs Computing kpt #: 209 total cpu time spent up to now is 700.7 secs Computing kpt #: 210 total cpu time spent up to now is 703.6 secs Computing kpt #: 211 total cpu time spent up to now is 706.6 secs Computing kpt #: 212 total cpu time spent up to now is 709.6 secs Computing kpt #: 213 total cpu time spent up to now is 712.6 secs Computing kpt #: 214 total cpu time spent up to now is 715.9 secs Computing kpt #: 215 total cpu time spent up to now is 719.3 secs Computing kpt #: 216 total cpu time spent up to now is 723.2 secs Computing kpt #: 217 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 727.4 secs Computing kpt #: 218 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 731.5 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 735.7 secs Computing kpt #: 220 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 739.8 secs Computing kpt #: 221 total cpu time spent up to now is 743.7 secs Computing kpt #: 222 total cpu time spent up to now is 747.7 secs Computing kpt #: 223 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 751.9 secs Computing kpt #: 224 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 756.0 secs Computing kpt #: 225 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 760.1 secs Computing kpt #: 226 total cpu time spent up to now is 764.1 secs Computing kpt #: 227 total cpu time spent up to now is 767.8 secs Computing kpt #: 228 total cpu time spent up to now is 771.7 secs Computing kpt #: 229 total cpu time spent up to now is 775.3 secs Computing kpt #: 230 total cpu time spent up to now is 779.0 secs Computing kpt #: 231 total cpu time spent up to now is 782.7 secs Computing kpt #: 232 total cpu time spent up to now is 789.7 secs Computing kpt #: 233 total cpu time spent up to now is 793.3 secs Computing kpt #: 234 total cpu time spent up to now is 797.0 secs Computing kpt #: 235 total cpu time spent up to now is 800.6 secs Computing kpt #: 236 total cpu time spent up to now is 804.0 secs Computing kpt #: 237 total cpu time spent up to now is 807.3 secs Computing kpt #: 238 total cpu time spent up to now is 810.7 secs Computing kpt #: 239 total cpu time spent up to now is 813.9 secs Computing kpt #: 240 total cpu time spent up to now is 817.0 secs Computing kpt #: 241 total cpu time spent up to now is 820.1 secs Computing kpt #: 242 total cpu time spent up to now is 823.1 secs Computing kpt #: 243 total cpu time spent up to now is 826.1 secs Computing kpt #: 244 total cpu time spent up to now is 829.2 secs Computing kpt #: 245 total cpu time spent up to now is 832.3 secs Computing kpt #: 246 total cpu time spent up to now is 835.3 secs Computing kpt #: 247 total cpu time spent up to now is 838.4 secs Computing kpt #: 248 total cpu time spent up to now is 841.6 secs Computing kpt #: 249 total cpu time spent up to now is 844.8 secs Computing kpt #: 250 total cpu time spent up to now is 848.9 secs Computing kpt #: 251 total cpu time spent up to now is 852.3 secs Computing kpt #: 252 total cpu time spent up to now is 855.4 secs Computing kpt #: 253 total cpu time spent up to now is 858.5 secs Computing kpt #: 254 total cpu time spent up to now is 861.4 secs Computing kpt #: 255 total cpu time spent up to now is 864.4 secs Computing kpt #: 256 total cpu time spent up to now is 867.4 secs Computing kpt #: 257 total cpu time spent up to now is 870.4 secs Computing kpt #: 258 total cpu time spent up to now is 873.4 secs Computing kpt #: 259 total cpu time spent up to now is 876.8 secs Computing kpt #: 260 total cpu time spent up to now is 880.4 secs Computing kpt #: 261 total cpu time spent up to now is 883.8 secs Computing kpt #: 262 total cpu time spent up to now is 886.9 secs Computing kpt #: 263 total cpu time spent up to now is 890.0 secs Computing kpt #: 264 total cpu time spent up to now is 893.1 secs Computing kpt #: 265 total cpu time spent up to now is 896.1 secs Computing kpt #: 266 total cpu time spent up to now is 899.1 secs Computing kpt #: 267 total cpu time spent up to now is 902.1 secs Computing kpt #: 268 total cpu time spent up to now is 905.1 secs Computing kpt #: 269 total cpu time spent up to now is 908.2 secs Computing kpt #: 270 total cpu time spent up to now is 911.4 secs Computing kpt #: 271 total cpu time spent up to now is 914.6 secs Computing kpt #: 272 total cpu time spent up to now is 918.1 secs Computing kpt #: 273 total cpu time spent up to now is 921.3 secs Computing kpt #: 274 total cpu time spent up to now is 924.4 secs Computing kpt #: 275 total cpu time spent up to now is 927.4 secs Computing kpt #: 276 total cpu time spent up to now is 930.4 secs Computing kpt #: 277 total cpu time spent up to now is 933.3 secs Computing kpt #: 278 total cpu time spent up to now is 936.2 secs Computing kpt #: 279 total cpu time spent up to now is 939.9 secs Computing kpt #: 280 total cpu time spent up to now is 943.6 secs Computing kpt #: 281 total cpu time spent up to now is 947.5 secs Computing kpt #: 282 total cpu time spent up to now is 951.6 secs Computing kpt #: 283 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 955.6 secs Computing kpt #: 284 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 959.8 secs Computing kpt #: 285 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 963.8 secs Computing kpt #: 286 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 967.9 secs Computing kpt #: 287 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 972.1 secs Computing kpt #: 288 total cpu time spent up to now is 976.0 secs ethr = 4.55E-11, avg # of iterations = 68.3 total cpu time spent up to now is 976.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7987 PWs) bands (ev): -4.8798 -4.8798 -4.5358 -4.5358 2.0956 2.0956 3.6285 3.6285 3.7411 3.7411 3.8401 3.8401 4.4974 4.4974 5.0529 5.0529 5.1444 5.1444 5.3776 5.3776 5.4597 5.4597 5.8324 5.8324 5.8700 5.8700 6.5370 6.5370 6.9381 6.9381 k = 0.0000 0.0000 0.0308 ( 7985 PWs) bands (ev): -4.8789 -4.8789 -4.5354 -4.5354 2.0971 2.0971 3.6241 3.6241 3.7421 3.7421 3.8416 3.8416 4.4963 4.4963 5.0536 5.0536 5.1383 5.1383 5.3787 5.3787 5.4604 5.4604 5.7768 5.7768 5.9255 5.9255 6.5351 6.5351 6.9330 6.9330 k = 0.0000 0.0000 0.0616 ( 7983 PWs) bands (ev): -4.8762 -4.8762 -4.5340 -4.5340 2.1017 2.1017 3.6111 3.6111 3.7444 3.7444 3.8461 3.8461 4.4927 4.4927 5.0532 5.0532 5.1238 5.1238 5.3818 5.3818 5.4611 5.4611 5.7055 5.7055 5.9977 5.9977 6.5285 6.5285 6.9196 6.9196 k = 0.0000 0.0000 0.0924 ( 8006 PWs) bands (ev): -4.8717 -4.8717 -4.5319 -4.5319 2.1092 2.1092 3.5910 3.5910 3.7467 3.7467 3.8539 3.8539 4.4863 4.4863 5.0414 5.0414 5.1141 5.1141 5.3871 5.3871 5.4571 5.4571 5.6361 5.6361 6.0738 6.0738 6.5149 6.5149 6.9032 6.9032 k = 0.0000 0.0000 0.1232 ( 8016 PWs) bands (ev): -4.8655 -4.8655 -4.5290 -4.5290 2.1196 2.1196 3.5649 3.5649 3.7469 3.7469 3.8658 3.8658 4.4768 4.4768 5.0112 5.0112 5.1188 5.1188 5.3943 5.3943 5.4380 5.4380 5.5804 5.5804 6.1541 6.1541 6.4919 6.4919 6.8902 6.8902 k = 0.0000 0.0000 0.1540 ( 8024 PWs) bands (ev): -4.8575 -4.8575 -4.5253 -4.5253 2.1328 2.1328 3.5342 3.5342 3.7430 3.7430 3.8827 3.8827 4.4635 4.4635 4.9703 4.9703 5.1301 5.1301 5.3916 5.3916 5.4061 5.4061 5.5526 5.5526 6.2383 6.2383 6.4585 6.4585 6.8856 6.8856 k = 0.0000 0.0000 0.1848 ( 8044 PWs) bands (ev): -4.8479 -4.8479 -4.5209 -4.5209 2.1485 2.1485 3.4999 3.4999 3.7338 3.7338 3.9052 3.9052 4.4465 4.4465 4.9250 4.9250 5.1344 5.1344 5.3402 5.3402 5.4165 5.4165 5.5467 5.5467 6.3242 6.3242 6.4177 6.4177 6.8916 6.8916 k = 0.0000 0.0000 0.2156 ( 8044 PWs) bands (ev): -4.8367 -4.8367 -4.5158 -4.5158 2.1668 2.1668 3.4628 3.4628 3.7186 3.7186 3.9330 3.9330 4.4257 4.4257 4.8782 4.8782 5.1104 5.1104 5.3125 5.3125 5.4304 5.4304 5.5511 5.5511 6.3554 6.3554 6.4286 6.4286 6.9076 6.9076 k = 0.0000 0.0000 0.2464 ( 8052 PWs) bands (ev): -4.8240 -4.8240 -4.5102 -4.5102 2.1872 2.1872 3.4234 3.4234 3.6978 3.6978 3.9655 3.9655 4.4018 4.4018 4.8308 4.8308 5.0514 5.0514 5.3214 5.3214 5.4465 5.4465 5.5617 5.5617 6.3065 6.3065 6.5190 6.5190 6.9322 6.9322 k = 0.0000 0.0000 0.2772 ( 8062 PWs) bands (ev): -4.8100 -4.8100 -4.5041 -4.5041 2.2096 2.2096 3.3824 3.3824 3.6718 3.6718 4.0017 4.0017 4.3758 4.3758 4.7830 4.7830 4.9757 4.9757 5.3502 5.3502 5.4647 5.4647 5.5786 5.5786 6.2531 6.2531 6.6153 6.6153 6.9637 6.9637 k = 0.0000 0.0000 0.3081 ( 8054 PWs) bands (ev): -4.7947 -4.7947 -4.4976 -4.4976 2.2336 2.2336 3.3399 3.3399 3.6414 3.6414 4.0403 4.0403 4.3489 4.3489 4.7344 4.7344 4.8961 4.8961 5.3852 5.3852 5.4850 5.4850 5.6037 5.6037 6.2002 6.2002 6.7136 6.7136 7.0008 7.0008 k = 0.0000 0.0000 0.3389 ( 8058 PWs) bands (ev): -4.7782 -4.7782 -4.4908 -4.4908 2.2591 2.2591 3.2962 3.2962 3.6079 3.6079 4.0796 4.0796 4.3226 4.3226 4.6849 4.6849 4.8185 4.8185 5.4189 5.4189 5.5073 5.5073 5.6397 5.6397 6.1490 6.1490 6.8128 6.8128 7.0426 7.0426 k = 0.0000 0.0000 0.3697 ( 8068 PWs) bands (ev): -4.7607 -4.7607 -4.4840 -4.4840 2.2856 2.2856 3.2513 3.2513 3.5726 3.5726 4.1165 4.1165 4.2986 4.2986 4.6356 4.6356 4.7455 4.7455 5.4478 5.4478 5.5312 5.5312 5.6887 5.6887 6.0998 6.0998 6.9121 6.9121 7.0884 7.0884 k = 0.0000 0.0000 0.4005 ( 8084 PWs) bands (ev): -4.7423 -4.7423 -4.4770 -4.4770 2.3129 2.3129 3.2051 3.2051 3.5372 3.5372 4.1451 4.1451 4.2793 4.2793 4.5902 4.5902 4.6783 4.6783 5.4712 5.4712 5.5561 5.5561 5.7502 5.7502 6.0525 6.0525 7.0106 7.0106 7.1379 7.1379 k = 0.0000 0.0000 0.4313 ( 8092 PWs) bands (ev): -4.7232 -4.7232 -4.4702 -4.4702 2.3405 2.3405 3.1577 3.1577 3.5034 3.5034 4.1573 4.1573 4.2666 4.2666 4.5560 4.5560 4.6163 4.6163 5.4908 5.4908 5.5817 5.5817 5.8219 5.8219 6.0067 6.0067 7.1069 7.1069 7.1914 7.1914 k = 0.0000 0.0000 0.4621 ( 8096 PWs) bands (ev): -4.7035 -4.7035 -4.4635 -4.4635 2.3683 2.3683 3.1089 3.1089 3.4730 3.4730 4.1492 4.1492 4.2555 4.2555 4.5423 4.5423 4.5599 4.5599 5.5083 5.5083 5.6075 5.6075 5.9014 5.9014 5.9617 5.9617 7.1977 7.1977 7.2513 7.2513 k = 0.0000 0.0000 0.4929 ( 8100 PWs) bands (ev): -4.6834 -4.6834 -4.4572 -4.4572 2.3957 2.3957 3.0589 3.0589 3.4473 3.4473 4.1253 4.1253 4.2376 4.2376 4.5018 4.5018 4.5606 4.5606 5.5249 5.5249 5.6332 5.6332 5.9170 5.9170 5.9863 5.9863 7.2758 7.2758 7.3237 7.3237 k = 0.0000 0.0000 0.5237 ( 8096 PWs) bands (ev): -4.6630 -4.6630 -4.4513 -4.4513 2.4226 2.4226 3.0081 3.0081 3.4275 3.4275 4.0899 4.0899 4.2144 4.2144 4.4491 4.4491 4.5979 4.5979 5.5415 5.5415 5.6584 5.6584 5.8721 5.8721 6.0748 6.0748 7.3420 7.3420 7.4068 7.4068 k = 0.0000 0.0000 0.5545 ( 8096 PWs) bands (ev): -4.6425 -4.6425 -4.4459 -4.4459 2.4487 2.4487 2.9570 2.9570 3.4145 3.4145 4.0455 4.0455 4.1917 4.1917 4.3983 4.3983 4.6498 4.6498 5.5587 5.5587 5.6827 5.6827 5.8269 5.8269 6.1652 6.1652 7.4051 7.4051 7.4907 7.4907 k = 0.0000 0.0000 0.5853 ( 8094 PWs) bands (ev): -4.6220 -4.6220 -4.4411 -4.4411 2.4740 2.4740 2.9061 2.9061 3.4086 3.4086 3.9956 3.9956 4.1718 4.1718 4.3496 4.3496 4.7102 4.7102 5.5766 5.5766 5.7057 5.7057 5.7813 5.7813 6.2558 6.2558 7.4684 7.4684 7.5706 7.5706 k = 0.0000 0.0000 0.6161 ( 8092 PWs) bands (ev): -4.6018 -4.6018 -4.4371 -4.4371 2.4984 2.4984 2.8563 2.8563 3.4099 3.4099 3.9431 3.9431 4.1541 4.1541 4.3035 4.3035 4.7759 4.7759 5.5952 5.5952 5.7236 5.7236 5.7391 5.7391 6.3450 6.3450 7.5329 7.5329 7.6439 7.6439 k = 0.0000 0.0000 0.6469 ( 8096 PWs) bands (ev): -4.5819 -4.5819 -4.4339 -4.4339 2.5220 2.5220 2.8081 2.8081 3.4182 3.4182 3.8903 3.8903 4.1372 4.1372 4.2613 4.2613 4.8447 4.8447 5.6125 5.6125 5.6892 5.6892 5.7493 5.7493 6.4313 6.4313 7.5983 7.5983 7.7086 7.7086 k = 0.0000 0.0000 0.6777 ( 8094 PWs) bands (ev): -4.5625 -4.5625 -4.4315 -4.4315 2.5450 2.5450 2.7623 2.7623 3.4334 3.4334 3.8386 3.8386 4.1186 4.1186 4.2248 4.2248 4.9153 4.9153 5.6120 5.6120 5.6638 5.6638 5.7670 5.7670 6.5131 6.5131 7.6634 7.6634 7.7637 7.7637 k = 0.0000 0.0000 0.7085 ( 8094 PWs) bands (ev): -4.5437 -4.5437 -4.4300 -4.4300 2.5675 2.5675 2.7195 2.7195 3.4549 3.4549 3.7889 3.7889 4.0954 4.0954 4.1968 4.1968 4.9866 4.9866 5.5739 5.5739 5.6767 5.6767 5.7829 5.7829 6.5890 6.5890 7.7247 7.7247 7.8117 7.8117 k = 0.0000 0.0000 0.7393 ( 8098 PWs) bands (ev): -4.5257 -4.5257 -4.4295 -4.4295 2.5894 2.5894 2.6804 2.6804 3.4821 3.4821 3.7416 3.7416 4.0664 4.0664 4.1785 4.1785 5.0577 5.0577 5.5257 5.5257 5.7007 5.7007 5.7968 5.7968 6.6578 6.6578 7.7732 7.7732 7.8620 7.8620 k = 0.0000 0.0000 0.7701 ( 8080 PWs) bands (ev): -4.5085 -4.5085 -4.4299 -4.4299 2.6078 2.6078 2.6487 2.6487 3.5143 3.5143 3.6973 3.6973 4.0330 4.0330 4.1682 4.1682 5.1275 5.1275 5.4753 5.4753 5.7278 5.7278 5.8085 5.8085 6.7184 6.7184 7.8005 7.8005 7.9130 7.9130 k = 0.0000 0.0000 0.8009 ( 8082 PWs) bands (ev): -4.4923 -4.4923 -4.4312 -4.4312 2.6001 2.6001 2.6473 2.6473 3.5509 3.5509 3.6562 3.6562 3.9979 3.9979 4.1635 4.1635 5.1952 5.1952 5.4244 5.4244 5.7563 5.7563 5.8182 5.8182 6.7705 6.7705 7.8033 7.8033 7.9174 7.9174 k = 0.0000 0.0000 0.8317 ( 8102 PWs) bands (ev): -4.4772 -4.4772 -4.4335 -4.4335 2.5739 2.5739 2.6691 2.6691 3.5900 3.5900 3.6196 3.6196 3.9627 3.9627 4.1628 4.1628 5.2597 5.2597 5.3737 5.3737 5.7848 5.7848 5.8265 5.8265 6.8144 6.8144 7.7714 7.7714 7.9223 7.9223 k = 0.0000 0.0000 0.8625 ( 8110 PWs) bands (ev): -4.4631 -4.4631 -4.4365 -4.4365 2.5486 2.5486 2.6947 2.6947 3.5823 3.5823 3.6359 3.6359 3.9287 3.9287 4.1651 4.1651 5.3109 5.3109 5.3329 5.3329 5.8104 5.8104 5.8354 5.8354 6.8512 6.8512 7.7012 7.7012 7.9389 7.9389 k = 0.0000 0.0000 0.8934 ( 8110 PWs) bands (ev): -4.4503 -4.4503 -4.4402 -4.4402 2.5262 2.5262 2.7221 2.7221 3.5520 3.5520 3.6794 3.6794 3.8975 3.8975 4.1701 4.1701 5.2702 5.2702 5.3802 5.3802 5.8254 5.8254 5.8517 5.8517 6.8828 6.8828 7.6022 7.6022 7.9651 7.9651 k = 0.0000 0.0000 0.9242 ( 8116 PWs) bands (ev): -4.4459 -4.4459 -4.4375 -4.4375 2.5069 2.5069 2.7510 2.7510 3.5250 3.5250 3.7208 3.7208 3.8724 3.8724 4.1776 4.1776 5.2212 5.2212 5.4318 5.4318 5.8302 5.8302 5.8736 5.8736 6.9114 6.9114 7.4846 7.4846 7.9987 7.9987 k = 0.0000 0.0000 0.9550 ( 8112 PWs) bands (ev): -4.4509 -4.4509 -4.4270 -4.4270 2.4906 2.4906 2.7810 2.7810 3.5017 3.5017 3.7493 3.7493 3.8632 3.8632 4.1874 4.1874 5.1729 5.1729 5.4783 5.4783 5.8315 5.8315 5.8940 5.8940 6.9398 6.9398 7.3568 7.3568 8.0385 8.0385 k = 0.0000 0.0000 0.9858 ( 8114 PWs) bands (ev): -4.4568 -4.4568 -4.4174 -4.4174 2.4770 2.4770 2.8119 2.8119 3.4823 3.4823 3.7505 3.7505 3.8838 3.8838 4.1996 4.1996 5.1259 5.1259 5.5189 5.5189 5.8311 5.8311 5.9106 5.9106 6.9700 6.9700 7.2247 7.2247 8.0836 8.0836 k = 0.0000 0.0000 1.0166 ( 8116 PWs) bands (ev): -4.4632 -4.4632 -4.4089 -4.4089 2.4658 2.4658 2.8435 2.8435 3.4666 3.4666 3.7327 3.7327 3.9254 3.9254 4.2144 4.2144 5.0803 5.0803 5.5527 5.5527 5.8294 5.8294 5.9233 5.9233 7.0033 7.0033 7.0925 7.0925 8.1333 8.1333 k = 0.0000 0.0000 1.0474 ( 8120 PWs) bands (ev): -4.4699 -4.4699 -4.4013 -4.4013 2.4568 2.4568 2.8753 2.8753 3.4546 3.4546 3.7090 3.7090 3.9740 3.9740 4.2319 4.2319 5.0364 5.0364 5.5788 5.5788 5.8268 5.8268 5.9332 5.9332 6.9625 6.9625 7.0408 7.0408 8.1869 8.1869 k = 0.0000 0.0000 1.0782 ( 8110 PWs) bands (ev): -4.4768 -4.4768 -4.3948 -4.3948 2.4497 2.4497 2.9070 2.9070 3.4462 3.4462 3.6842 3.6842 4.0241 4.0241 4.2523 4.2523 4.9942 4.9942 5.5965 5.5965 5.8235 5.8235 5.9421 5.9421 6.8378 6.8378 7.0808 7.0808 8.2433 8.2433 k = 0.0000 0.0000 1.1090 ( 8108 PWs) bands (ev): -4.4838 -4.4838 -4.3891 -4.3891 2.4441 2.4441 2.9383 2.9383 3.4410 3.4410 3.6598 3.6598 4.0733 4.0733 4.2761 4.2761 4.9540 4.9540 5.6052 5.6052 5.8198 5.8198 5.9518 5.9518 6.7192 6.7192 7.1229 7.1229 8.2982 8.2982 k = 0.0000 0.0000 1.1398 ( 8108 PWs) bands (ev): -4.4908 -4.4908 -4.3843 -4.3843 2.4396 2.4396 2.9689 2.9689 3.4385 3.4385 3.6365 3.6365 4.1198 4.1198 4.3034 4.3034 4.9158 4.9158 5.6052 5.6052 5.8159 5.8159 5.9636 5.9636 6.6077 6.6077 7.1655 7.1655 8.3433 8.3433 k = 0.0000 0.0000 1.1706 ( 8116 PWs) bands (ev): -4.4977 -4.4977 -4.3803 -4.3803 2.4361 2.4361 2.9985 2.9985 3.4383 3.4383 3.6148 3.6148 4.1627 4.1627 4.3343 4.3343 4.8796 4.8796 5.5978 5.5978 5.8118 5.8118 5.9779 5.9779 6.5043 6.5043 7.2069 7.2069 8.3832 8.3832 k = 0.0000 0.0000 1.2014 ( 8108 PWs) bands (ev): -4.5043 -4.5043 -4.3770 -4.3770 2.4334 2.4334 3.0269 3.0269 3.4395 3.4395 3.5950 3.5950 4.2015 4.2015 4.3681 4.3681 4.8456 4.8456 5.5851 5.5851 5.8078 5.8078 5.9941 5.9941 6.4095 6.4095 7.2456 7.2456 8.4232 8.4232 k = 0.0000 0.0000 1.2322 ( 8110 PWs) bands (ev): -4.5105 -4.5105 -4.3742 -4.3742 2.4311 2.4311 3.0539 3.0539 3.4413 3.4413 3.5774 3.5774 4.2363 4.2363 4.4036 4.4036 4.8137 4.8137 5.5692 5.5692 5.8039 5.8039 6.0113 6.0113 6.3238 6.3238 7.2806 7.2806 8.4634 8.4634 k = 0.0000 0.0000 1.2630 ( 8114 PWs) bands (ev): -4.5163 -4.5163 -4.3720 -4.3720 2.4293 2.4293 3.0792 3.0792 3.4429 3.4429 3.5624 3.5624 4.2675 4.2675 4.4392 4.4392 4.7840 4.7840 5.5521 5.5521 5.8003 5.8003 6.0287 6.0287 6.2476 6.2476 7.3112 7.3112 8.5018 8.5018 k = 0.0000 0.0000 1.2938 ( 8128 PWs) bands (ev): -4.5215 -4.5215 -4.3703 -4.3703 2.4278 2.4278 3.1026 3.1026 3.4433 3.4433 3.5505 3.5505 4.2957 4.2957 4.4734 4.4734 4.7565 4.7565 5.5354 5.5354 5.7970 5.7970 6.0452 6.0452 6.1811 6.1811 7.3369 7.3369 8.5345 8.5345 k = 0.0000 0.0000 1.3246 ( 8128 PWs) bands (ev): -4.5261 -4.5261 -4.3690 -4.3690 2.4265 2.4265 3.1238 3.1238 3.4421 3.4421 3.5418 3.5418 4.3208 4.3208 4.5049 4.5049 4.7312 4.7312 5.5202 5.5202 5.7942 5.7942 6.0603 6.0603 6.1246 6.1246 7.3577 7.3577 8.5560 8.5560 k = 0.0000 0.0000 1.3554 ( 8122 PWs) bands (ev): -4.5299 -4.5299 -4.3679 -4.3679 2.4254 2.4254 3.1424 3.1424 3.4393 3.4393 3.5362 3.5362 4.3429 4.3429 4.5327 4.5327 4.7083 4.7083 5.5074 5.5074 5.7917 5.7917 6.0733 6.0733 6.0783 6.0783 7.3740 7.3740 8.5624 8.5624 k = 0.0000 0.0000 1.3862 ( 8114 PWs) bands (ev): -4.5329 -4.5329 -4.3672 -4.3672 2.4246 2.4246 3.1578 3.1578 3.4355 3.4355 3.5330 3.5330 4.3613 4.3613 4.5564 4.5564 4.6879 4.6879 5.4972 5.4972 5.7898 5.7898 6.0419 6.0419 6.0840 6.0840 7.3859 7.3859 8.5576 8.5576 k = 0.0000 0.0000 1.4170 ( 8120 PWs) bands (ev): -4.5351 -4.5351 -4.3667 -4.3667 2.4240 2.4240 3.1695 3.1695 3.4317 3.4317 3.5313 3.5313 4.3753 4.3753 4.5757 4.5757 4.6705 4.6705 5.4900 5.4900 5.7885 5.7885 6.0160 6.0160 6.0918 6.0918 7.3940 7.3940 8.5492 8.5492 k = 0.0000 0.0000 1.4478 ( 8126 PWs) bands (ev): -4.5365 -4.5365 -4.3664 -4.3664 2.4236 2.4236 3.1768 3.1768 3.4290 3.4290 3.5306 3.5306 4.3842 4.3842 4.5896 4.5896 4.6575 4.6575 5.4857 5.4857 5.7876 5.7876 6.0004 6.0004 6.0966 6.0966 7.3987 7.3987 8.5424 8.5424 k = 0.0000 0.0000 1.4787 ( 8110 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4235 2.4235 3.1793 3.1793 3.4280 3.4280 3.5304 3.5304 4.3872 4.3872 4.5951 4.5951 4.6522 4.6522 5.4843 5.4843 5.7873 5.7873 5.9952 5.9952 6.0982 6.0982 7.4002 7.4002 8.5399 8.5399 k = 0.0000 0.0000 1.4787 ( 8110 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4235 2.4235 3.1793 3.1793 3.4280 3.4280 3.5304 3.5304 4.3872 4.3872 4.5951 4.5951 4.6522 4.6522 5.4843 5.4843 5.7873 5.7873 5.9952 5.9952 6.0982 6.0982 7.4002 7.4002 8.5399 8.5399 k =-0.0081 0.0225 1.4787 ( 8110 PWs) bands (ev): -4.5367 -4.5367 -4.3662 -4.3662 2.4232 2.4232 3.1764 3.1764 3.4291 3.4291 3.5311 3.5311 4.3850 4.3850 4.5928 4.5928 4.6575 4.6575 5.4850 5.4850 5.7884 5.7884 5.9944 5.9944 6.1010 6.1010 7.3958 7.3958 8.5388 8.5388 k =-0.0161 0.0449 1.4787 ( 8110 PWs) bands (ev): -4.5361 -4.5361 -4.3662 -4.3662 2.4221 2.4221 3.1676 3.1676 3.4320 3.4320 3.5331 3.5331 4.3786 4.3786 4.5882 4.5882 4.6708 4.6708 5.4870 5.4870 5.7917 5.7917 5.9917 5.9917 6.1093 6.1093 7.3827 7.3827 8.5349 8.5349 k =-0.0242 0.0674 1.4787 ( 8110 PWs) bands (ev): -4.5351 -4.5351 -4.3660 -4.3660 2.4204 2.4204 3.1539 3.1539 3.4363 3.4363 3.5364 3.5364 4.3681 4.3681 4.5842 4.5842 4.6888 4.6888 5.4903 5.4903 5.7971 5.7971 5.9873 5.9873 6.1233 6.1233 7.3611 7.3611 8.5266 8.5266 k =-0.0323 0.0898 1.4787 ( 8106 PWs) bands (ev): -4.5338 -4.5338 -4.3658 -4.3658 2.4180 2.4180 3.1361 3.1361 3.4413 3.4413 3.5409 3.5409 4.3543 4.3543 4.5821 4.5821 4.7097 4.7097 5.4948 5.4948 5.8047 5.8047 5.9814 5.9814 6.1429 6.1429 7.3313 7.3313 8.5114 8.5114 k =-0.0323 0.0898 1.4787 ( 8106 PWs) bands (ev): -4.5338 -4.5338 -4.3658 -4.3658 2.4180 2.4180 3.1361 3.1361 3.4413 3.4413 3.5409 3.5409 4.3543 4.3543 4.5821 4.5821 4.7097 4.7097 5.4948 5.4948 5.8047 5.8047 5.9814 5.9814 6.1429 6.1429 7.3313 7.3313 8.5114 8.5114 k =-0.0396 0.1102 1.4570 ( 8094 PWs) bands (ev): -4.5320 -4.5320 -4.3657 -4.3657 2.4153 2.4153 3.1162 3.1162 3.4457 3.4457 3.5462 3.5462 4.3383 4.3383 4.5808 4.5808 4.7313 4.7313 5.5004 5.5004 5.8138 5.8138 5.9774 5.9774 6.1647 6.1647 7.2973 7.2973 8.4898 8.4898 k =-0.0469 0.1305 1.4354 ( 8098 PWs) bands (ev): -4.5295 -4.5295 -4.3656 -4.3656 2.4121 2.4121 3.0927 3.0927 3.4492 3.4492 3.5529 3.5529 4.3184 4.3184 4.5788 4.5788 4.7556 4.7556 5.5078 5.5078 5.8250 5.8250 5.9780 5.9780 6.1893 6.1893 7.2571 7.2571 8.4600 8.4600 k =-0.0542 0.1508 1.4138 ( 8094 PWs) bands (ev): -4.5263 -4.5263 -4.3656 -4.3656 2.4083 2.4083 3.0663 3.0663 3.4510 3.4510 3.5611 3.5611 4.2958 4.2958 4.5763 4.5763 4.7821 4.7821 5.5164 5.5164 5.8385 5.8385 5.9837 5.9837 6.2163 6.2163 7.2123 7.2123 8.4227 8.4227 k =-0.0615 0.1712 1.3922 ( 8110 PWs) bands (ev): -4.5225 -4.5225 -4.3656 -4.3656 2.4039 2.4039 3.0376 3.0376 3.4508 3.4508 3.5703 3.5703 4.2713 4.2713 4.5730 4.5730 4.8106 4.8106 5.5258 5.5258 5.8542 5.8542 5.9950 5.9950 6.2451 6.2451 7.1642 7.1642 8.3797 8.3797 k =-0.0688 0.1915 1.3706 ( 8102 PWs) bands (ev): -4.5180 -4.5180 -4.3657 -4.3657 2.3988 2.3988 3.0072 3.0072 3.4486 3.4486 3.5802 3.5802 4.2458 4.2458 4.5688 4.5688 4.8410 4.8410 5.5356 5.5356 5.8723 5.8723 6.0124 6.0124 6.2750 6.2750 7.1148 7.1148 8.3323 8.3323 k =-0.0761 0.2119 1.3490 ( 8105 PWs) bands (ev): -4.5128 -4.5128 -4.3659 -4.3659 2.3930 2.3930 2.9752 2.9752 3.4445 3.4445 3.5902 3.5902 4.2201 4.2201 4.5636 4.5636 4.8734 4.8734 5.5455 5.5455 5.8928 5.8928 6.0361 6.0361 6.3049 6.3049 7.0661 7.0661 8.2818 8.2818 k =-0.0834 0.2322 1.3274 ( 8103 PWs) bands (ev): -4.5072 -4.5072 -4.3661 -4.3661 2.3862 2.3862 2.9420 2.9420 3.4391 3.4391 3.5999 3.5999 4.1947 4.1947 4.5575 4.5575 4.9079 4.9079 5.5555 5.5555 5.9158 5.9158 6.0662 6.0662 6.3329 6.3329 7.0208 7.0208 8.2290 8.2290 k =-0.0907 0.2525 1.3058 ( 8101 PWs) bands (ev): -4.5009 -4.5009 -4.3664 -4.3664 2.3785 2.3785 2.9077 2.9077 3.4325 3.4325 3.6088 3.6088 4.1702 4.1702 4.5504 4.5504 4.9444 4.9444 5.5656 5.5656 5.9412 5.9412 6.1024 6.1024 6.3568 6.3568 6.9820 6.9820 8.1747 8.1747 k =-0.0980 0.2729 1.2841 ( 8095 PWs) bands (ev): -4.4943 -4.4943 -4.3667 -4.3667 2.3698 2.3698 2.8725 2.8725 3.4250 3.4250 3.6168 3.6168 4.1471 4.1471 4.5425 4.5425 4.9831 4.9831 5.5761 5.5761 5.9691 5.9691 6.1440 6.1440 6.3736 6.3736 6.9534 6.9534 8.1197 8.1197 k =-0.1054 0.2932 1.2625 ( 8093 PWs) bands (ev): -4.4872 -4.4872 -4.3671 -4.3671 2.3600 2.3600 2.8366 2.8366 3.4171 3.4171 3.6235 3.6235 4.1260 4.1260 4.5338 4.5338 5.0238 5.0238 5.5872 5.5872 5.9996 5.9996 6.1900 6.1900 6.3811 6.3811 6.9387 6.9387 8.0649 8.0649 k =-0.1127 0.3136 1.2409 ( 8091 PWs) bands (ev): -4.4797 -4.4797 -4.3676 -4.3676 2.3491 2.3491 2.8000 2.8000 3.4090 3.4090 3.6288 3.6288 4.1071 4.1071 4.5244 4.5244 5.0666 5.0666 5.5990 5.5990 6.0324 6.0324 6.2370 6.2370 6.3798 6.3798 6.9400 6.9400 8.0114 8.0114 k =-0.1200 0.3339 1.2193 ( 8098 PWs) bands (ev): -4.4720 -4.4720 -4.3681 -4.3681 2.3370 2.3370 2.7630 2.7630 3.4010 3.4010 3.6326 3.6326 4.0907 4.0907 4.5144 4.5144 5.1115 5.1115 5.6119 5.6119 6.0677 6.0677 6.2736 6.2736 6.3811 6.3811 6.9570 6.9570 7.9602 7.9602 k =-0.1273 0.3542 1.1977 ( 8097 PWs) bands (ev): -4.4640 -4.4640 -4.3686 -4.3686 2.3237 2.3237 2.7258 2.7258 3.3934 3.3934 3.6351 3.6351 4.0770 4.0770 4.5040 4.5040 5.1583 5.1583 5.6259 5.6259 6.1052 6.1052 6.2758 6.2758 6.4111 6.4111 6.9869 6.9869 7.9127 7.9127 k =-0.1346 0.3746 1.1761 ( 8103 PWs) bands (ev): -4.4558 -4.4558 -4.3692 -4.3692 2.3093 2.3093 2.6885 2.6885 3.3864 3.3864 3.6361 3.6361 4.0659 4.0659 4.4932 4.4932 5.2070 5.2070 5.6410 5.6410 6.1448 6.1448 6.2484 6.2484 6.4678 6.4678 7.0258 7.0258 7.8705 7.8705 k =-0.1419 0.3949 1.1545 ( 8109 PWs) bands (ev): -4.4476 -4.4476 -4.3698 -4.3698 2.2939 2.2939 2.6514 2.6514 3.3803 3.3803 3.6360 3.6360 4.0573 4.0573 4.4823 4.4823 5.2575 5.2575 5.6570 5.6570 6.1862 6.1862 6.2097 6.2097 6.5357 6.5357 7.0696 7.0696 7.8357 7.8357 k =-0.1492 0.4153 1.1329 ( 8115 PWs) bands (ev): -4.4393 -4.4393 -4.3705 -4.3705 2.2776 2.2776 2.6147 2.6147 3.3752 3.3752 3.6349 3.6349 4.0509 4.0509 4.4713 4.4713 5.3095 5.3095 5.6735 5.6735 6.1662 6.1662 6.2298 6.2298 6.6094 6.6094 7.1142 7.1142 7.8106 7.8106 k =-0.1565 0.4356 1.1112 ( 8105 PWs) bands (ev): -4.4311 -4.4311 -4.3711 -4.3711 2.2605 2.2605 2.5787 2.5787 3.3712 3.3712 3.6330 3.6330 4.0465 4.0465 4.4604 4.4604 5.3629 5.3629 5.6903 5.6903 6.1221 6.1221 6.2745 6.2745 6.6871 6.6871 7.1557 7.1557 7.7979 7.7979 k =-0.1638 0.4559 1.0896 ( 8110 PWs) bands (ev): -4.4230 -4.4230 -4.3718 -4.3718 2.2428 2.2428 2.5436 2.5436 3.3683 3.3683 3.6307 3.6307 4.0436 4.0436 4.4499 4.4499 5.4174 5.4174 5.7065 5.7065 6.0791 6.0791 6.3204 6.3204 6.7677 6.7677 7.1911 7.1911 7.7993 7.7993 k =-0.1711 0.4763 1.0680 ( 8110 PWs) bands (ev): -4.4151 -4.4151 -4.3724 -4.3724 2.2248 2.2248 2.5097 2.5097 3.3666 3.3666 3.6282 3.6282 4.0418 4.0418 4.4398 4.4398 5.4729 5.4729 5.7213 5.7213 6.0388 6.0388 6.3671 6.3671 6.8502 6.8502 7.2184 7.2184 7.8033 7.8033 k =-0.1784 0.4966 1.0464 ( 8103 PWs) bands (ev): -4.4074 -4.4074 -4.3731 -4.3731 2.2068 2.2068 2.4772 2.4772 3.3658 3.3658 3.6258 3.6258 4.0407 4.0407 4.4304 4.4304 5.5289 5.5289 5.7335 5.7335 6.0028 6.0028 6.4141 6.4141 6.9333 6.9333 7.2383 7.2383 7.7609 7.7609 k =-0.1857 0.5170 1.0248 ( 8104 PWs) bands (ev): -4.4001 -4.4001 -4.3737 -4.3737 2.1889 2.1889 2.4464 2.4464 3.3660 3.3660 3.6238 3.6238 4.0399 4.0399 4.4219 4.4219 5.5850 5.5850 5.7415 5.7415 5.9728 5.9728 6.4607 6.4607 7.0152 7.0152 7.2541 7.2541 7.7120 7.7120 k =-0.1931 0.5373 1.0032 ( 8108 PWs) bands (ev): -4.3932 -4.3932 -4.3743 -4.3743 2.1715 2.1715 2.4174 2.4174 3.3669 3.3669 3.6224 3.6224 4.0389 4.0389 4.4144 4.4144 5.6406 5.6406 5.7437 5.7437 5.9505 5.9505 6.5061 6.5061 7.0918 7.0918 7.2718 7.2718 7.6669 7.6669 k =-0.2004 0.5576 0.9816 ( 8110 PWs) bands (ev): -4.3868 -4.3868 -4.3748 -4.3748 2.1548 2.1548 2.3906 2.3906 3.3683 3.3683 3.6216 3.6216 4.0376 4.0376 4.4080 4.4080 5.6946 5.6946 5.7400 5.7400 5.9369 5.9369 6.5495 6.5495 7.1553 7.1553 7.3005 7.3005 7.6277 7.6277 k =-0.2077 0.5780 0.9600 ( 8105 PWs) bands (ev): -4.3812 -4.3812 -4.3750 -4.3750 2.1391 2.1391 2.3660 2.3660 3.3700 3.3700 3.6216 3.6216 4.0358 4.0358 4.4028 4.4028 5.7236 5.7236 5.7535 5.7535 5.9313 5.9313 6.5896 6.5896 7.1979 7.1979 7.3481 7.3481 7.5965 7.5965 k =-0.2150 0.5983 0.9383 ( 8101 PWs) bands (ev): -4.3776 -4.3776 -4.3736 -4.3736 2.1246 2.1246 2.3439 2.3439 3.3719 3.3719 3.6223 3.6223 4.0334 4.0334 4.3986 4.3986 5.7112 5.7112 5.8019 5.8019 5.9318 5.9318 6.6251 6.6251 7.2245 7.2245 7.4064 7.4064 7.5767 7.5767 k =-0.2223 0.6187 0.9167 ( 8097 PWs) bands (ev): -4.3772 -4.3772 -4.3697 -4.3697 2.1115 2.1115 2.3245 2.3245 3.3737 3.3737 3.6237 3.6237 4.0306 4.0306 4.3956 4.3956 5.6954 5.6954 5.8478 5.8478 5.9369 5.9369 6.6550 6.6550 7.2454 7.2454 7.4580 7.4580 7.5737 7.5737 k =-0.2296 0.6390 0.8951 ( 8100 PWs) bands (ev): -4.3774 -4.3774 -4.3658 -4.3658 2.1002 2.1002 2.3078 2.3078 3.3754 3.3754 3.6256 3.6256 4.0275 4.0275 4.3934 4.3934 5.6798 5.6798 5.8860 5.8860 5.9473 5.9473 6.6783 6.6783 7.2655 7.2655 7.4903 7.4903 7.5889 7.5889 k =-0.2369 0.6593 0.8735 ( 8092 PWs) bands (ev): -4.3776 -4.3776 -4.3624 -4.3624 2.0906 2.0906 2.2940 2.2940 3.3768 3.3768 3.6276 3.6276 4.0243 4.0243 4.3920 4.3920 5.6659 5.6659 5.9108 5.9108 5.9660 5.9660 6.6948 6.6948 7.2863 7.2863 7.5101 7.5101 7.6049 7.6049 k =-0.2442 0.6797 0.8519 ( 8096 PWs) bands (ev): -4.3779 -4.3779 -4.3597 -4.3597 2.0830 2.0830 2.2831 2.2831 3.3779 3.3779 3.6297 3.6297 4.0214 4.0214 4.3912 4.3912 5.6545 5.6545 5.9228 5.9228 5.9905 5.9905 6.7051 6.7051 7.3075 7.3075 7.5284 7.5284 7.6061 7.6061 k =-0.2515 0.7000 0.8303 ( 8102 PWs) bands (ev): -4.3780 -4.3780 -4.3578 -4.3578 2.0775 2.0775 2.2754 2.2754 3.3787 3.3787 3.6314 3.6314 4.0191 4.0191 4.3907 4.3907 5.6460 5.6460 5.9286 5.9286 6.0124 6.0124 6.7107 6.7107 7.3274 7.3274 7.5457 7.5457 7.5971 7.5971 k =-0.2588 0.7203 0.8087 ( 8108 PWs) bands (ev): -4.3781 -4.3781 -4.3567 -4.3567 2.0742 2.0742 2.2706 2.2706 3.3791 3.3791 3.6326 3.6326 4.0176 4.0176 4.3905 4.3905 5.6409 5.6409 5.9313 5.9313 6.0269 6.0269 6.7131 6.7131 7.3426 7.3426 7.5547 7.5547 7.5912 7.5912 k =-0.2661 0.7407 0.7871 ( 8120 PWs) bands (ev): -4.3782 -4.3782 -4.3563 -4.3563 2.0731 2.0731 2.2691 2.2691 3.3793 3.3793 3.6330 3.6330 4.0170 4.0170 4.3904 4.3904 5.6391 5.6391 5.9321 5.9321 6.0319 6.0319 6.7138 6.7138 7.3485 7.3485 7.5550 7.5550 7.5915 7.5915 k =-0.2661 0.7407 0.7871 ( 8120 PWs) bands (ev): -4.3782 -4.3782 -4.3563 -4.3563 2.0731 2.0731 2.2691 2.2691 3.3793 3.3793 3.6330 3.6330 4.0170 4.0170 4.3904 4.3904 5.6391 5.6391 5.9321 5.9321 6.0319 6.0319 6.7138 6.7138 7.3485 7.3485 7.5550 7.5550 7.5915 7.5915 k =-0.2587 0.7201 0.7652 ( 8104 PWs) bands (ev): -4.3774 -4.3774 -4.3518 -4.3518 2.0586 2.0586 2.2798 2.2798 3.3927 3.3927 3.6081 3.6081 4.0184 4.0184 4.3723 4.3723 5.6680 5.6680 5.9386 5.9386 6.0201 6.0201 6.6737 6.6737 7.3715 7.3715 7.5826 7.5826 7.6079 7.6079 k =-0.2514 0.6995 0.7433 ( 8092 PWs) bands (ev): -4.3788 -4.3788 -4.3484 -4.3484 2.0493 2.0493 2.2942 2.2942 3.4064 3.4064 3.5852 3.5852 4.0202 4.0202 4.3581 4.3581 5.6770 5.6770 5.9445 5.9445 6.0139 6.0139 6.6313 6.6313 7.3787 7.3787 7.5746 7.5746 7.6562 7.6562 k =-0.2440 0.6790 0.7215 ( 8096 PWs) bands (ev): -4.3823 -4.3823 -4.3462 -4.3462 2.0455 2.0455 2.3121 2.3121 3.4196 3.4196 3.5654 3.5654 4.0221 4.0221 4.3477 4.3477 5.6671 5.6671 5.9443 5.9443 6.0166 6.0166 6.5874 6.5874 7.3691 7.3691 7.5680 7.5680 7.7009 7.7009 k =-0.2366 0.6584 0.6996 ( 8086 PWs) bands (ev): -4.3880 -4.3880 -4.3450 -4.3450 2.0471 2.0471 2.3332 2.3332 3.4306 3.4306 3.5507 3.5507 4.0241 4.0241 4.3414 4.3414 5.6414 5.6414 5.9367 5.9367 6.0258 6.0258 6.5429 6.5429 7.3416 7.3416 7.5632 7.5632 7.7427 7.7427 k =-0.2292 0.6378 0.6777 ( 8086 PWs) bands (ev): -4.3957 -4.3957 -4.3450 -4.3450 2.0540 2.0540 2.3572 2.3572 3.4364 3.4364 3.5441 3.5441 4.0264 4.0264 4.3391 4.3391 5.6027 5.6027 5.9247 5.9247 6.0353 6.0353 6.4985 6.4985 7.2961 7.2961 7.5604 7.5604 7.7815 7.7815 k =-0.2218 0.6172 0.6559 ( 8074 PWs) bands (ev): -4.4055 -4.4055 -4.3461 -4.3461 2.0659 2.0659 2.3842 2.3842 3.4341 3.4341 3.5489 3.5489 4.0291 4.0291 4.3407 4.3407 5.5537 5.5537 5.9108 5.9108 6.0410 6.0410 6.4548 6.4548 7.2340 7.2340 7.5589 7.5589 7.8163 7.8163 k =-0.2144 0.5967 0.6340 ( 8078 PWs) bands (ev): -4.4171 -4.4171 -4.3482 -4.3482 2.0826 2.0826 2.4139 2.4139 3.4242 3.4242 3.5642 3.5642 4.0326 4.0326 4.3464 4.3464 5.4960 5.4960 5.8959 5.8959 6.0410 6.0410 6.4124 6.4124 7.1577 7.1577 7.5575 7.5575 7.8432 7.8432 k =-0.2070 0.5761 0.6122 ( 8078 PWs) bands (ev): -4.4306 -4.4306 -4.3514 -4.3514 2.1034 2.1034 2.4464 2.4464 3.4099 3.4099 3.5872 3.5872 4.0369 4.0369 4.3560 4.3560 5.4312 5.4312 5.8805 5.8805 6.0353 6.0353 6.3718 6.3718 7.0702 7.0702 7.5543 7.5543 7.8512 7.8512 k =-0.1996 0.5555 0.5903 ( 8080 PWs) bands (ev): -4.4458 -4.4458 -4.3555 -4.3555 2.1277 2.1277 2.4816 2.4816 3.3935 3.3935 3.6156 3.6156 4.0426 4.0426 4.3696 4.3696 5.3607 5.3607 5.8645 5.8645 6.0239 6.0239 6.3335 6.3335 6.9743 6.9743 7.5464 7.5464 7.8183 7.8183 k =-0.1922 0.5349 0.5684 ( 8082 PWs) bands (ev): -4.4625 -4.4625 -4.3605 -4.3605 2.1547 2.1547 2.5197 2.5197 3.3763 3.3763 3.6481 3.6481 4.0498 4.0498 4.3870 4.3870 5.2858 5.2858 5.8480 5.8480 6.0078 6.0078 6.2981 6.2981 6.8728 6.8728 7.5298 7.5298 7.7464 7.7464 k =-0.1848 0.5144 0.5466 ( 8094 PWs) bands (ev): -4.4806 -4.4806 -4.3663 -4.3663 2.1834 2.1834 2.5606 2.5606 3.3592 3.3592 3.6843 3.6843 4.0587 4.0587 4.4082 4.4082 5.2074 5.2074 5.8311 5.8311 5.9877 5.9877 6.2658 6.2658 6.7677 6.7677 7.5001 7.5001 7.6604 7.6604 k =-0.1774 0.4938 0.5247 ( 8100 PWs) bands (ev): -4.4999 -4.4999 -4.3729 -4.3729 2.2126 2.2126 2.6046 2.6046 3.3430 3.3430 3.7238 3.7238 4.0696 4.0696 4.4330 4.4330 5.1267 5.1267 5.8134 5.8134 5.9645 5.9645 6.2370 6.2370 6.6609 6.6609 7.4543 7.4543 7.5722 7.5722 k =-0.1700 0.4732 0.5028 ( 8096 PWs) bands (ev): -4.5202 -4.5202 -4.3801 -4.3801 2.2410 2.2410 2.6518 2.6518 3.3283 3.3283 3.7662 3.7662 4.0825 4.0825 4.4614 4.4614 5.0446 5.0446 5.7951 5.7951 5.9390 5.9390 6.2123 6.2123 6.5537 6.5537 7.3929 7.3929 7.4858 7.4858 k =-0.1626 0.4526 0.4810 ( 8108 PWs) bands (ev): -4.5414 -4.5414 -4.3880 -4.3880 2.2675 2.2675 2.7022 2.7022 3.3162 3.3162 3.8113 3.8113 4.0976 4.0976 4.4932 4.4932 4.9619 4.9619 5.7760 5.7760 5.9119 5.9119 6.1920 6.1920 6.4474 6.4474 7.3201 7.3201 7.4026 7.4026 k =-0.1552 0.4321 0.4591 ( 8102 PWs) bands (ev): -4.5631 -4.5631 -4.3963 -4.3963 2.2906 2.2906 2.7558 2.7558 3.3076 3.3076 3.8587 3.8587 4.1149 4.1149 4.5280 4.5280 4.8797 4.8797 5.7560 5.7560 5.8839 5.8839 6.1762 6.1762 6.3427 6.3427 7.2411 7.2411 7.3224 7.3224 k =-0.1479 0.4115 0.4373 ( 8102 PWs) bands (ev): -4.5853 -4.5853 -4.4051 -4.4051 2.3092 2.3092 2.8122 2.8122 3.3038 3.3038 3.9078 3.9078 4.1344 4.1344 4.5655 4.5655 4.7988 4.7988 5.7352 5.7352 5.8553 5.8553 6.1653 6.1653 6.2408 6.2408 7.1599 7.1599 7.2451 7.2451 k =-0.1405 0.3909 0.4154 ( 8100 PWs) bands (ev): -4.6078 -4.6078 -4.4141 -4.4141 2.3226 2.3226 2.8708 2.8708 3.3059 3.3059 3.9579 3.9579 4.1563 4.1563 4.6042 4.6042 4.7214 4.7214 5.7134 5.7134 5.8266 5.8266 6.1389 6.1389 6.1625 6.1625 7.0791 7.0791 7.1711 7.1711 k =-0.1331 0.3703 0.3935 ( 8094 PWs) bands (ev): -4.6304 -4.6304 -4.4234 -4.4234 2.3301 2.3301 2.9306 2.9306 3.3149 3.3149 4.0080 4.0080 4.1808 4.1808 4.6231 4.6231 4.6695 4.6695 5.6907 5.6907 5.7982 5.7982 6.0448 6.0448 6.1609 6.1609 6.9999 6.9999 7.1013 7.1013 k =-0.1257 0.3498 0.3717 ( 8100 PWs) bands (ev): -4.6528 -4.6528 -4.4329 -4.4329 2.3317 2.3317 2.9903 2.9903 3.3318 3.3318 4.0564 4.0564 4.2081 4.2081 4.5644 4.5644 4.7018 4.7018 5.6671 5.6671 5.7701 5.7701 5.9533 5.9533 6.1663 6.1663 6.9231 6.9231 7.0364 7.0364 k =-0.1183 0.3292 0.3498 ( 8096 PWs) bands (ev): -4.6749 -4.6749 -4.4423 -4.4423 2.3276 2.3276 3.0487 3.0487 3.3570 3.3570 4.1011 4.1011 4.2372 4.2372 4.5016 4.5016 4.7478 4.7478 5.6429 5.6429 5.7426 5.7426 5.8662 5.8662 6.1772 6.1772 6.8491 6.8491 6.9770 6.9770 k =-0.1109 0.3086 0.3279 ( 8094 PWs) bands (ev): -4.6966 -4.6966 -4.4517 -4.4517 2.3184 2.3184 3.1045 3.1045 3.3903 3.3903 4.1392 4.1392 4.2638 4.2638 4.4527 4.4527 4.7963 4.7963 5.6180 5.6180 5.7157 5.7157 5.7841 5.7841 6.1935 6.1935 6.7781 6.7781 6.9240 6.9240 k =-0.1035 0.2880 0.3061 ( 8090 PWs) bands (ev): -4.7177 -4.7177 -4.4610 -4.4610 2.3050 2.3050 3.1570 3.1570 3.4306 3.4306 4.1654 4.1654 4.2769 4.2769 4.4348 4.4348 4.8461 4.8461 5.5927 5.5927 5.6888 5.6888 5.7083 5.7083 6.2147 6.2147 6.7102 6.7102 6.8778 6.8778 k =-0.0961 0.2675 0.2842 ( 8084 PWs) bands (ev): -4.7380 -4.7380 -4.4700 -4.4700 2.2882 2.2882 3.2064 3.2064 3.4758 3.4758 4.1677 4.1677 4.2801 4.2801 4.4572 4.4572 4.8964 4.8964 5.5666 5.5666 5.6358 5.6358 5.6663 5.6663 6.2405 6.2405 6.6454 6.6454 6.8390 6.8390 k =-0.0887 0.2469 0.2624 ( 8068 PWs) bands (ev): -4.7574 -4.7574 -4.4787 -4.4787 2.2689 2.2689 3.2531 3.2531 3.5234 3.5234 4.1401 4.1401 4.2950 4.2950 4.5036 4.5036 4.9464 4.9464 5.5384 5.5384 5.5750 5.5750 5.6422 5.6422 6.2698 6.2698 6.5837 6.5837 6.8082 6.8082 k =-0.0813 0.2263 0.2405 ( 8064 PWs) bands (ev): -4.7757 -4.7757 -4.4870 -4.4870 2.2482 2.2482 3.2979 3.2979 3.5704 3.5704 4.0982 4.0982 4.3197 4.3197 4.5611 4.5611 4.9948 4.9948 5.5011 5.5011 5.5313 5.5313 5.6199 5.6199 6.3013 6.3013 6.5251 6.5251 6.7859 6.7859 k =-0.0739 0.2057 0.2186 ( 8074 PWs) bands (ev): -4.7928 -4.7928 -4.4949 -4.4949 2.2268 2.2268 3.3412 3.3412 3.6144 3.6144 4.0535 4.0535 4.3474 4.3474 4.6242 4.6242 5.0398 5.0398 5.4583 5.4583 5.5035 5.5035 5.5994 5.5994 6.3328 6.3328 6.4704 6.4704 6.7725 6.7725 k =-0.0665 0.1852 0.1968 ( 8066 PWs) bands (ev): -4.8087 -4.8087 -4.5023 -4.5023 2.2055 2.2055 3.3831 3.3831 3.6535 3.6535 4.0104 4.0104 4.3753 4.3753 4.6908 4.6908 5.0784 5.0784 5.4241 5.4241 5.4810 5.4810 5.5809 5.5809 6.3559 6.3559 6.4259 6.4259 6.7685 6.7685 k =-0.0591 0.1646 0.1749 ( 8058 PWs) bands (ev): -4.8231 -4.8231 -4.5090 -4.5090 2.1850 2.1850 3.4238 3.4238 3.6863 3.6863 3.9709 3.9709 4.4018 4.4018 4.7592 4.7592 5.1061 5.1061 5.4051 5.4051 5.4616 5.4616 5.5652 5.5652 6.3381 6.3381 6.4219 6.4219 6.7740 6.7740 k =-0.0517 0.1440 0.1530 ( 8034 PWs) bands (ev): -4.8361 -4.8361 -4.5150 -4.5150 2.1657 2.1657 3.4628 3.4628 3.7121 3.7121 3.9361 3.9361 4.4259 4.4259 4.8279 4.8279 5.1193 5.1193 5.4030 5.4030 5.4467 5.4467 5.5535 5.5535 6.2905 6.2905 6.4448 6.4448 6.7884 6.7884 k =-0.0444 0.1234 0.1312 ( 8028 PWs) bands (ev): -4.8475 -4.8475 -4.5204 -4.5204 2.1481 2.1481 3.4998 3.4998 3.7305 3.7305 3.9067 3.9067 4.4466 4.4466 4.8947 4.8947 5.1191 5.1191 5.4078 5.4078 5.4433 5.4433 5.5490 5.5490 6.2372 6.2372 6.4689 6.4689 6.8105 6.8105 k =-0.0370 0.1029 0.1093 ( 8022 PWs) bands (ev): -4.8573 -4.8573 -4.5250 -4.5250 2.1327 2.1327 3.5340 3.5340 3.7417 3.7417 3.8834 3.8834 4.4636 4.4636 4.9568 4.9568 5.1114 5.1114 5.4029 5.4029 5.4553 5.4553 5.5596 5.5596 6.1810 6.1810 6.4898 6.4898 6.8378 6.8378 k =-0.0296 0.0823 0.0875 ( 8011 PWs) bands (ev): -4.8653 -4.8653 -4.5289 -4.5289 2.1196 2.1196 3.5647 3.5647 3.7465 3.7465 3.8660 3.8660 4.4767 4.4767 5.0096 5.0096 5.1033 5.1033 5.3946 5.3946 5.4637 5.4637 5.5931 5.5931 6.1219 6.1219 6.5070 6.5070 6.8671 6.8671 k =-0.0222 0.0617 0.0656 ( 8003 PWs) bands (ev): -4.8717 -4.8717 -4.5319 -4.5319 2.1092 2.1092 3.5908 3.5908 3.7466 3.7466 3.8540 3.8540 4.4863 4.4863 5.0444 5.0444 5.1043 5.1043 5.3872 5.3872 5.4645 5.4645 5.6457 5.6457 6.0594 6.0594 6.5202 6.5202 6.8949 6.8949 k =-0.0148 0.0411 0.0437 ( 7999 PWs) bands (ev): -4.8762 -4.8762 -4.5341 -4.5341 2.1017 2.1017 3.6110 3.6110 3.7444 3.7444 3.8461 3.8461 4.4926 4.4926 5.0543 5.0543 5.1211 5.1211 5.3819 5.3819 5.4625 5.4625 5.7089 5.7089 5.9935 5.9935 6.5296 6.5296 6.9178 6.9178 k =-0.0074 0.0206 0.0219 ( 7983 PWs) bands (ev): -4.8789 -4.8789 -4.5353 -4.5353 2.0971 2.0971 3.6240 3.6240 3.7421 3.7421 3.8416 3.8416 4.4963 4.4963 5.0537 5.0537 5.1380 5.1380 5.3787 5.3787 5.4605 5.4605 5.7771 5.7771 5.9252 5.9252 6.5352 6.5352 6.9328 6.9328 k = 0.0000 0.0000 0.0000 ( 7987 PWs) bands (ev): -4.8798 -4.8798 -4.5358 -4.5358 2.0956 2.0956 3.6285 3.6285 3.7411 3.7411 3.8401 3.8401 4.4974 4.4974 5.0529 5.0529 5.1444 5.1444 5.3776 5.3776 5.4597 5.4597 5.8324 5.8324 5.8700 5.8700 6.5370 6.5370 6.9381 6.9381 k = 0.0000 0.0000 0.0000 ( 7987 PWs) bands (ev): -4.8798 -4.8798 -4.5358 -4.5358 2.0956 2.0956 3.6285 3.6285 3.7411 3.7411 3.8401 3.8401 4.4974 4.4974 5.0529 5.0529 5.1444 5.1444 5.3776 5.3776 5.4597 5.4597 5.8324 5.8324 5.8700 5.8700 6.5370 6.5370 6.9381 6.9381 k = 0.0278 0.0100-0.0000 ( 7987 PWs) bands (ev): -4.8793 -4.8793 -4.5364 -4.5364 2.0968 2.0968 3.6173 3.6173 3.7505 3.7505 3.8394 3.8394 4.4962 4.4962 5.0529 5.0529 5.1443 5.1443 5.3734 5.3734 5.4595 5.4595 5.8351 5.8351 5.8761 5.8761 6.5395 6.5395 6.9393 6.9393 k = 0.0556 0.0200-0.0000 ( 7999 PWs) bands (ev): -4.8775 -4.8775 -4.5383 -4.5383 2.1003 2.1003 3.5911 3.5911 3.7703 3.7703 3.8380 3.8380 4.4924 4.4924 5.0530 5.0530 5.1438 5.1438 5.3612 5.3612 5.4593 5.4593 5.8430 5.8430 5.8935 5.8935 6.5469 6.5469 6.9431 6.9431 k = 0.0833 0.0299-0.0000 ( 8031 PWs) bands (ev): -4.8747 -4.8747 -4.5413 -4.5413 2.1061 2.1061 3.5594 3.5594 3.7894 3.7894 3.8378 3.8378 4.4864 4.4864 5.0532 5.0532 5.1424 5.1424 5.3429 5.3429 5.4596 5.4596 5.8559 5.8559 5.9204 5.9204 6.5592 6.5592 6.9493 6.9493 k = 0.1111 0.0399-0.0000 ( 8023 PWs) bands (ev): -4.8707 -4.8707 -4.5455 -4.5455 2.1139 2.1139 3.5265 3.5265 3.7991 3.7991 3.8436 3.8436 4.4784 4.4784 5.0535 5.0535 5.1395 5.1395 5.3204 5.3204 5.4615 5.4615 5.8734 5.8734 5.9548 5.9548 6.5763 6.5763 6.9579 6.9579 k = 0.1389 0.0499-0.0000 ( 8015 PWs) bands (ev): -4.8656 -4.8656 -4.5509 -4.5509 2.1235 2.1235 3.4945 3.4945 3.7975 3.7975 3.8552 3.8552 4.4687 4.4687 5.0538 5.0538 5.1343 5.1343 5.2954 5.2954 5.4658 5.4658 5.8949 5.8949 5.9946 5.9946 6.5982 6.5982 6.9687 6.9687 k = 0.1667 0.0599-0.0000 ( 8023 PWs) bands (ev): -4.8595 -4.8595 -4.5573 -4.5573 2.1346 2.1346 3.4648 3.4648 3.7902 3.7902 3.8661 3.8661 4.4578 4.4578 5.0541 5.0541 5.1268 5.1268 5.2694 5.2694 5.4732 5.4732 5.9196 5.9196 6.0381 6.0381 6.6246 6.6246 6.9817 6.9817 k = 0.1944 0.0699-0.0000 ( 8043 PWs) bands (ev): -4.8525 -4.8525 -4.5647 -4.5647 2.1467 2.1467 3.4384 3.4384 3.7805 3.7805 3.8727 3.8727 4.4460 4.4460 5.0546 5.0546 5.1173 5.1173 5.2434 5.2434 5.4838 5.4838 5.9469 5.9469 6.0838 6.0838 6.6553 6.6553 6.9966 6.9966 k = 0.2222 0.0798-0.0000 ( 8063 PWs) bands (ev): -4.8446 -4.8446 -4.5731 -4.5731 2.1596 2.1596 3.4161 3.4161 3.7697 3.7697 3.8734 3.8734 4.4339 4.4339 5.0550 5.0550 5.1064 5.1064 5.2183 5.2183 5.4971 5.4971 5.9759 5.9759 6.1305 6.1305 6.6898 6.6898 7.0131 7.0131 k = 0.2500 0.0898-0.0000 ( 8071 PWs) bands (ev): -4.8358 -4.8358 -4.5822 -4.5822 2.1726 2.1726 3.3986 3.3986 3.7584 3.7584 3.8677 3.8677 4.4217 4.4217 5.0554 5.0554 5.0951 5.0951 5.1945 5.1945 5.5125 5.5125 6.0057 6.0057 6.1772 6.1772 6.7278 6.7278 7.0310 7.0310 k = 0.2778 0.0998-0.0000 ( 8091 PWs) bands (ev): -4.8264 -4.8264 -4.5920 -4.5920 2.1854 2.1854 3.3862 3.3862 3.7473 3.7473 3.8558 3.8558 4.4098 4.4098 5.0559 5.0559 5.0841 5.0841 5.1725 5.1725 5.5290 5.5290 6.0354 6.0354 6.2228 6.2228 6.7686 6.7686 7.0497 7.0497 k = 0.3056 0.1098-0.0000 ( 8083 PWs) bands (ev): -4.8165 -4.8165 -4.6023 -4.6023 2.1976 2.1976 3.3793 3.3793 3.7365 3.7365 3.8383 3.8383 4.3986 4.3986 5.0563 5.0563 5.0743 5.0743 5.1525 5.1525 5.5458 5.5458 6.0642 6.0642 6.2663 6.2663 6.8113 6.8113 7.0689 7.0689 k = 0.3333 0.1198-0.0000 ( 8087 PWs) bands (ev): -4.8062 -4.8062 -4.6130 -4.6130 2.2086 2.2086 3.3778 3.3778 3.7263 3.7263 3.8160 3.8160 4.3883 4.3883 5.0567 5.0567 5.0659 5.0659 5.1349 5.1349 5.5621 5.5621 6.0912 6.0912 6.3067 6.3067 6.8549 6.8549 7.0878 7.0878 k = 0.3611 0.1298-0.0000 ( 8095 PWs) bands (ev): -4.7958 -4.7958 -4.6237 -4.6237 2.2184 2.2184 3.3814 3.3814 3.7167 3.7167 3.7908 3.7908 4.3793 4.3793 5.0570 5.0570 5.0592 5.0592 5.1198 5.1198 5.5770 5.5770 6.1156 6.1156 6.3430 6.3430 6.8980 6.8980 7.1059 7.1059 k = 0.3889 0.1397-0.0000 ( 8087 PWs) bands (ev): -4.7857 -4.7857 -4.6341 -4.6341 2.2265 2.2265 3.3892 3.3892 3.7076 3.7076 3.7647 3.7647 4.3716 4.3716 5.0541 5.0541 5.0573 5.0573 5.1072 5.1072 5.5901 5.5901 6.1366 6.1366 6.3743 6.3743 6.9388 6.9388 7.1222 7.1222 k = 0.4167 0.1497-0.0000 ( 8091 PWs) bands (ev): -4.7763 -4.7763 -4.6437 -4.6437 2.2330 2.2330 3.3998 3.3998 3.6980 3.6980 3.7412 3.7412 4.3654 4.3654 5.0504 5.0504 5.0575 5.0575 5.0974 5.0974 5.6008 5.6008 6.1538 6.1538 6.3998 6.3998 6.9750 6.9750 7.1361 7.1361 k = 0.4444 0.1597-0.0000 ( 8108 PWs) bands (ev): -4.7685 -4.7685 -4.6517 -4.6517 2.2376 2.2376 3.4111 3.4111 3.6869 3.6869 3.7244 3.7244 4.3610 4.3610 5.0480 5.0480 5.0576 5.0576 5.0904 5.0904 5.6087 5.6087 6.1664 6.1664 6.4185 6.4185 7.0039 7.0039 7.1466 7.1466 k = 0.4722 0.1697-0.0000 ( 8100 PWs) bands (ev): -4.7630 -4.7630 -4.6572 -4.6572 2.2404 2.2404 3.4199 3.4199 3.6765 3.6765 3.7157 3.7157 4.3583 4.3583 5.0466 5.0466 5.0577 5.0577 5.0862 5.0862 5.6136 5.6136 6.1741 6.1741 6.4300 6.4300 7.0227 7.0227 7.1533 7.1533 k = 0.5000 0.1797-0.0000 ( 8092 PWs) bands (ev): -4.7611 -4.7611 -4.6592 -4.6592 2.2413 2.2413 3.4233 3.4233 3.6721 3.6721 3.7132 3.7132 4.3573 4.3573 5.0461 5.0461 5.0577 5.0577 5.0848 5.0848 5.6152 5.6152 6.1767 6.1767 6.4339 6.4339 7.0293 7.0293 7.1555 7.1555 k = 0.5000 0.1797-0.0000 ( 8092 PWs) bands (ev): -4.7611 -4.7611 -4.6592 -4.6592 2.2413 2.2413 3.4233 3.4233 3.6721 3.6721 3.7132 3.7132 4.3573 4.3573 5.0461 5.0461 5.0577 5.0577 5.0848 5.0848 5.6152 5.6152 6.1767 6.1767 6.4339 6.4339 7.0293 7.0293 7.1555 7.1555 k = 0.4927 0.2000 0.0216 ( 8096 PWs) bands (ev): -4.7603 -4.7603 -4.6586 -4.6586 2.2427 2.2427 3.4140 3.4140 3.6757 3.6757 3.7169 3.7169 4.3576 4.3576 5.0015 5.0015 5.0632 5.0632 5.1239 5.1239 5.6161 5.6161 6.1740 6.1740 6.4351 6.4351 7.0282 7.0282 7.1526 7.1526 k = 0.4854 0.2203 0.0432 ( 8092 PWs) bands (ev): -4.7580 -4.7580 -4.6569 -4.6569 2.2468 2.2468 3.3883 3.3883 3.6851 3.6851 3.7269 3.7269 4.3580 4.3580 4.9436 4.9436 5.0684 5.0684 5.1766 5.1766 5.6186 5.6186 6.1661 6.1661 6.4386 6.4386 7.0249 7.0249 7.1441 7.1441 k = 0.4781 0.2407 0.0648 ( 8098 PWs) bands (ev): -4.7541 -4.7541 -4.6540 -4.6540 2.2536 2.2536 3.3511 3.3511 3.6984 3.6984 3.7404 3.7404 4.3569 4.3569 4.8862 4.8862 5.0764 5.0764 5.2274 5.2274 5.6226 5.6226 6.1544 6.1544 6.4441 6.4441 7.0200 7.0200 7.1313 7.1313 k = 0.4708 0.2610 0.0865 ( 8082 PWs) bands (ev): -4.7487 -4.7487 -4.6500 -4.6500 2.2629 2.2629 3.3066 3.3066 3.7146 3.7146 3.7545 3.7545 4.3517 4.3517 4.8327 4.8327 5.0867 5.0867 5.2752 5.2752 5.6280 5.6280 6.1406 6.1406 6.4511 6.4511 7.0138 7.0138 7.1158 7.1158 k = 0.4635 0.2814 0.1081 ( 8082 PWs) bands (ev): -4.7419 -4.7419 -4.6449 -4.6449 2.2745 2.2745 3.2578 3.2578 3.7326 3.7326 3.7677 3.7677 4.3391 4.3391 4.7866 4.7866 5.0985 5.0985 5.3197 5.3197 5.6348 5.6348 6.1272 6.1272 6.4591 6.4591 7.0069 7.0069 7.0992 7.0992 k = 0.4562 0.3017 0.1297 ( 8076 PWs) bands (ev): -4.7336 -4.7336 -4.6388 -4.6388 2.2879 2.2879 3.2068 3.2068 3.7483 3.7483 3.7821 3.7821 4.3163 4.3163 4.7508 4.7508 5.1105 5.1105 5.3613 5.3613 5.6429 5.6429 6.1167 6.1167 6.4671 6.4671 6.9996 6.9996 7.0831 7.0831 k = 0.4488 0.3220 0.1513 ( 8068 PWs) bands (ev): -4.7239 -4.7239 -4.6316 -4.6316 2.3028 2.3028 3.1551 3.1551 3.7547 3.7547 3.8030 3.8030 4.2826 4.2826 4.7260 4.7260 5.1209 5.1209 5.4005 5.4005 5.6531 5.6531 6.1114 6.1114 6.4739 6.4739 6.9916 6.9916 7.0691 7.0691 k = 0.4415 0.3424 0.1729 ( 8082 PWs) bands (ev): -4.7130 -4.7130 -4.6235 -4.6235 2.3187 2.3187 3.1038 3.1038 3.7502 3.7502 3.8300 3.8300 4.2413 4.2413 4.7103 4.7103 5.1278 5.1278 5.4387 5.4387 5.6658 5.6658 6.1130 6.1130 6.4781 6.4781 6.9828 6.9828 7.0587 7.0587 k = 0.4342 0.3627 0.1945 ( 8086 PWs) bands (ev): -4.7008 -4.7008 -4.6145 -4.6145 2.3348 2.3348 3.0539 3.0539 3.7360 3.7360 3.8590 3.8590 4.1985 4.1985 4.6995 4.6995 5.1293 5.1293 5.4780 5.4780 5.6816 5.6816 6.1225 6.1225 6.4783 6.4783 6.9733 6.9733 7.0530 7.0530 k = 0.4269 0.3830 0.2161 ( 8088 PWs) bands (ev): -4.6875 -4.6875 -4.6047 -4.6047 2.3502 2.3502 3.0063 3.0063 3.7115 3.7115 3.8858 3.8858 4.1626 4.1626 4.6897 4.6897 5.1242 5.1242 5.5205 5.5205 5.7002 5.7002 6.1400 6.1400 6.4734 6.4734 6.9636 6.9636 7.0517 7.0517 k = 0.4196 0.4034 0.2377 ( 8080 PWs) bands (ev): -4.6731 -4.6731 -4.5940 -4.5940 2.3642 2.3642 2.9618 2.9618 3.6762 3.6762 3.9048 3.9048 4.1430 4.1430 4.6777 4.6777 5.1125 5.1125 5.5681 5.5681 5.7210 5.7210 6.1653 6.1653 6.4629 6.4629 6.9546 6.9546 7.0541 7.0541 k = 0.4123 0.4237 0.2594 ( 8086 PWs) bands (ev): -4.6578 -4.6578 -4.5827 -4.5827 2.3754 2.3754 2.9209 2.9209 3.6305 3.6305 3.9114 3.9114 4.1463 4.1463 4.6617 4.6617 5.0950 5.0950 5.6218 5.6218 5.7431 5.7431 6.1978 6.1978 6.4473 6.4473 6.9465 6.9465 7.0586 7.0586 k = 0.4050 0.4441 0.2810 ( 8086 PWs) bands (ev): -4.6417 -4.6417 -4.5708 -4.5708 2.3828 2.3828 2.8840 2.8840 3.5769 3.5769 3.9068 3.9068 4.1708 4.1708 4.6414 4.6414 5.0726 5.0726 5.6812 5.6812 5.7662 5.7662 6.2367 6.2367 6.4275 6.4275 6.9389 6.9389 7.0648 7.0648 k = 0.3977 0.4644 0.3026 ( 8082 PWs) bands (ev): -4.6248 -4.6248 -4.5583 -4.5583 2.3856 2.3856 2.8508 2.8508 3.5191 3.5191 3.8965 3.8965 4.2083 4.2083 4.6181 4.6181 5.0462 5.0462 5.7430 5.7430 5.7924 5.7924 6.2814 6.2814 6.4051 6.4051 6.9311 6.9311 7.0751 7.0751 k = 0.3904 0.4847 0.3242 ( 8084 PWs) bands (ev): -4.6074 -4.6074 -4.5454 -4.5454 2.3832 2.3832 2.8204 2.8204 3.4611 3.4611 3.8847 3.8847 4.2503 4.2503 4.5953 4.5953 5.0163 5.0163 5.7891 5.7891 5.8392 5.8392 6.3303 6.3303 6.3826 6.3826 6.9231 6.9231 7.0926 7.0926 k = 0.3831 0.5051 0.3458 ( 8094 PWs) bands (ev): -4.5895 -4.5895 -4.5322 -4.5322 2.3756 2.3756 2.7909 2.7909 3.4070 3.4070 3.8732 3.8732 4.2878 4.2878 4.5798 4.5798 4.9832 4.9832 5.8125 5.8125 5.9125 5.9125 6.3514 6.3514 6.3923 6.3923 6.9156 6.9156 7.1186 7.1186 k = 0.3758 0.5254 0.3674 ( 8098 PWs) bands (ev): -4.5714 -4.5714 -4.5188 -4.5188 2.3635 2.3635 2.7597 2.7597 3.3602 3.3602 3.8625 3.8625 4.3094 4.3094 4.5824 4.5824 4.9471 4.9471 5.8293 5.8293 5.9958 5.9958 6.3296 6.3296 6.4498 6.4498 6.9092 6.9092 7.1529 7.1530 k = 0.3685 0.5458 0.3890 ( 8090 PWs) bands (ev): -4.5531 -4.5531 -4.5052 -4.5052 2.3479 2.3479 2.7245 2.7245 3.3233 3.3233 3.8528 3.8528 4.3072 4.3072 4.6112 4.6112 4.9085 4.9085 5.8430 5.8430 6.0850 6.0850 6.3065 6.3065 6.5135 6.5135 6.9044 6.9044 7.1945 7.1946 k = 0.3611 0.5661 0.4106 ( 8090 PWs) bands (ev): -4.5349 -4.5349 -4.4915 -4.4915 2.3302 2.3302 2.6838 2.6838 3.2974 3.2974 3.8441 3.8441 4.2851 4.2851 4.6626 4.6626 4.8678 4.8678 5.8546 5.8546 6.1784 6.1784 6.2845 6.2845 6.5811 6.5811 6.9014 6.9014 7.2358 7.2359 k = 0.3538 0.5864 0.4323 ( 8092 PWs) bands (ev): -4.5168 -4.5168 -4.4780 -4.4780 2.3113 2.3113 2.6376 2.6376 3.2819 3.2819 3.8363 3.8363 4.2519 4.2519 4.7278 4.7278 4.8260 4.8260 5.8646 5.8646 6.2522 6.2522 6.2869 6.2869 6.6517 6.6517 6.9002 6.9002 7.2703 7.2703 k = 0.3465 0.6068 0.4539 ( 8096 PWs) bands (ev): -4.4992 -4.4992 -4.4646 -4.4646 2.2922 2.2922 2.5870 2.5870 3.2753 3.2753 3.8290 3.8290 4.2140 4.2140 4.7753 4.7753 4.8095 4.8095 5.8733 5.8733 6.2367 6.2367 6.3828 6.3828 6.7240 6.7240 6.9013 6.9013 7.3059 7.3059 k = 0.3392 0.6271 0.4755 ( 8080 PWs) bands (ev): -4.4821 -4.4821 -4.4515 -4.4515 2.2736 2.2736 2.5338 2.5338 3.2754 3.2754 3.8219 3.8219 4.1754 4.1754 4.7358 4.7358 4.8850 4.8850 5.8812 5.8812 6.2160 6.2160 6.4874 6.4874 6.7947 6.7947 6.9068 6.9068 7.3439 7.3439 k = 0.3319 0.6475 0.4971 ( 8090 PWs) bands (ev): -4.4657 -4.4657 -4.4388 -4.4388 2.2558 2.2558 2.4801 2.4801 3.2802 3.2802 3.8141 3.8141 4.1383 4.1383 4.6926 4.6926 4.9676 4.9676 5.8884 5.8884 6.1953 6.1953 6.5944 6.5944 6.8499 6.8499 6.9292 6.9292 7.3846 7.3846 k = 0.3246 0.6678 0.5187 ( 8090 PWs) bands (ev): -4.4503 -4.4503 -4.4266 -4.4266 2.2390 2.2390 2.4279 2.4279 3.2879 3.2879 3.8048 3.8048 4.1047 4.1047 4.6500 4.6500 5.0525 5.0525 5.8951 5.8951 6.1749 6.1749 6.7025 6.7025 6.8694 6.8694 6.9871 6.9871 7.4285 7.4285 k = 0.3173 0.6881 0.5403 ( 8084 PWs) bands (ev): -4.4359 -4.4359 -4.4150 -4.4150 2.2228 2.2228 2.3792 2.3792 3.2975 3.2975 3.7929 3.7929 4.0760 4.0760 4.6086 4.6086 5.1382 5.1382 5.9015 5.9015 6.1548 6.1548 6.8099 6.8099 6.8705 6.8705 7.0618 7.0618 7.4764 7.4764 k = 0.3100 0.7085 0.5619 ( 8104 PWs) bands (ev): -4.4228 -4.4228 -4.4040 -4.4040 2.2061 2.2061 2.3365 2.3365 3.3080 3.3080 3.7775 3.7775 4.0533 4.0533 4.5691 4.5691 5.2236 5.2236 5.9073 5.9073 6.1352 6.1352 6.8624 6.8624 6.9168 6.9168 7.1400 7.1400 7.5290 7.5290 k = 0.3027 0.7288 0.5835 ( 8102 PWs) bands (ev): -4.4111 -4.4111 -4.3938 -4.3938 2.1873 2.1873 2.3022 2.3022 3.3191 3.3191 3.7585 3.7585 4.0369 4.0369 4.5319 4.5319 5.3075 5.3075 5.9126 5.9126 6.1160 6.1160 6.8508 6.8508 7.0167 7.0167 7.2180 7.2180 7.5869 7.5869 k = 0.2954 0.7492 0.6052 ( 8106 PWs) bands (ev): -4.4009 -4.4009 -4.3844 -4.3844 2.1650 2.1650 2.2787 2.2787 3.3305 3.3305 3.7361 3.7361 4.0261 4.0261 4.4973 4.4973 5.3884 5.3884 5.9172 5.9172 6.0974 6.0974 6.8334 6.8334 7.1090 7.1090 7.2941 7.2941 7.6225 7.6225 k = 0.2881 0.7695 0.6268 ( 8114 PWs) bands (ev): -4.3924 -4.3924 -4.3759 -4.3759 2.1400 2.1400 2.2657 2.2657 3.3422 3.3422 3.7113 3.7113 4.0199 4.0199 4.4656 4.4656 5.4646 5.4646 5.9210 5.9210 6.0795 6.0795 6.8106 6.8106 7.1902 7.1902 7.3667 7.3667 7.6184 7.6184 k = 0.2808 0.7898 0.6484 ( 8116 PWs) bands (ev): -4.3858 -4.3858 -4.3683 -4.3683 2.1149 2.1149 2.2611 2.2611 3.3541 3.3541 3.6852 3.6852 4.0170 4.0170 4.4371 4.4371 5.5338 5.5338 5.9242 5.9242 6.0624 6.0624 6.7828 6.7828 7.2578 7.2578 7.4348 7.4348 7.6100 7.6100 k = 0.2734 0.8102 0.6700 ( 8122 PWs) bands (ev): -4.3810 -4.3810 -4.3618 -4.3618 2.0921 2.0921 2.2626 2.2626 3.3665 3.3665 3.6588 3.6588 4.0164 4.0164 4.4120 4.4120 5.5932 5.5932 5.9276 5.9276 6.0464 6.0464 6.7502 6.7502 7.3106 7.3106 7.4977 7.4977 7.6007 7.6007 k = 0.2661 0.8305 0.6916 ( 8120 PWs) bands (ev): -4.3782 -4.3782 -4.3563 -4.3563 2.0731 2.0731 2.2691 2.2691 3.3793 3.3793 3.6330 3.6330 4.0170 4.0170 4.3904 4.3904 5.6391 5.6391 5.9321 5.9321 6.0319 6.0319 6.7138 6.7138 7.3485 7.3485 7.5550 7.5550 7.5915 7.5915 k = 0.2661 0.8305 0.6916 ( 8120 PWs) bands (ev): -4.3782 -4.3782 -4.3563 -4.3563 2.0731 2.0731 2.2691 2.2691 3.3793 3.3793 3.6330 3.6330 4.0170 4.0170 4.3904 4.3904 5.6391 5.6391 5.9321 5.9321 6.0319 6.0319 6.7138 6.7138 7.3485 7.3485 7.5550 7.5550 7.5915 7.5915 k = 0.2366 0.8255 0.6969 ( 8108 PWs) bands (ev): -4.3779 -4.3779 -4.3550 -4.3550 2.0691 2.0691 2.2715 2.2715 3.3832 3.3832 3.6259 3.6259 4.0177 4.0177 4.3847 4.3847 5.6481 5.6481 5.9341 5.9341 6.0291 6.0291 6.7042 6.7042 7.3516 7.3516 7.5181 7.5181 7.6412 7.6412 k = 0.2070 0.8205 0.7022 ( 8104 PWs) bands (ev): -4.3779 -4.3779 -4.3536 -4.3536 2.0656 2.0656 2.2743 2.2743 3.3887 3.3887 3.6174 3.6174 4.0191 4.0191 4.3777 4.3777 5.6564 5.6564 5.9368 5.9368 6.0278 6.0278 6.6947 6.6947 7.3466 7.3466 7.4652 7.4652 7.7107 7.7107 k = 0.1774 0.8155 0.7075 ( 8100 PWs) bands (ev): -4.3781 -4.3781 -4.3522 -4.3522 2.0626 2.0626 2.2771 2.2771 3.3954 3.3954 3.6075 3.6075 4.0213 4.0213 4.3698 4.3698 5.6637 5.6637 5.9394 5.9394 6.0288 6.0288 6.6860 6.6860 7.3349 7.3349 7.4145 7.4145 7.7835 7.7835 k = 0.1479 0.8106 0.7128 ( 8100 PWs) bands (ev): -4.3784 -4.3784 -4.3510 -4.3510 2.0601 2.0601 2.2798 2.2798 3.4034 3.4034 3.5967 3.5967 4.0239 4.0239 4.3615 4.3615 5.6699 5.6699 5.9409 5.9409 6.0326 6.0326 6.6786 6.6786 7.3181 7.3181 7.3694 7.3694 7.8578 7.8578 k = 0.1183 0.8056 0.7181 ( 8103 PWs) bands (ev): -4.3787 -4.3787 -4.3499 -4.3499 2.0581 2.0581 2.2822 2.2822 3.4120 3.4120 3.5855 3.5855 4.0269 4.0269 4.3534 4.3534 5.6750 5.6750 5.9412 5.9412 6.0387 6.0387 6.6725 6.6725 7.2963 7.2963 7.3341 7.3341 7.9320 7.9320 k = 0.0887 0.8006 0.7234 ( 8101 PWs) bands (ev): -4.3789 -4.3789 -4.3491 -4.3491 2.0566 2.0566 2.2841 2.2841 3.4207 3.4207 3.5746 3.5746 4.0298 4.0298 4.3463 4.3463 5.6789 5.6789 5.9404 5.9404 6.0459 6.0459 6.6678 6.6678 7.2709 7.2709 7.3110 7.3110 8.0046 8.0046 k = 0.0591 0.7956 0.7287 ( 8104 PWs) bands (ev): -4.3791 -4.3791 -4.3484 -4.3484 2.0556 2.0556 2.2856 2.2856 3.4285 3.4285 3.5651 3.5651 4.0322 4.0322 4.3406 4.3406 5.6817 5.6817 5.9393 5.9393 6.0526 6.0526 6.6645 6.6645 7.2482 7.2482 7.2966 7.2966 8.0720 8.0720 k = 0.0296 0.7906 0.7340 ( 8099 PWs) bands (ev): -4.3793 -4.3793 -4.3480 -4.3480 2.0550 2.0550 2.2864 2.2864 3.4342 3.4342 3.5585 3.5585 4.0338 4.0338 4.3370 4.3370 5.6833 5.6833 5.9383 5.9383 6.0573 6.0573 6.6626 6.6626 7.2333 7.2333 7.2883 7.2883 8.1141 8.1141 k = 0.0000 0.7856 0.7393 ( 8090 PWs) bands (ev): -4.3793 -4.3793 -4.3479 -4.3479 2.0548 2.0548 2.2867 2.2867 3.4362 3.4362 3.5560 3.5560 4.0344 4.0344 4.3357 4.3357 5.6839 5.6839 5.9380 5.9380 6.0590 6.0590 6.6619 6.6619 7.2282 7.2282 7.2856 7.2856 8.1206 8.1206 k = 0.0000 0.7856 0.7393 ( 8090 PWs) bands (ev): -4.3793 -4.3793 -4.3479 -4.3479 2.0548 2.0548 2.2867 2.2867 3.4362 3.4362 3.5560 3.5560 4.0344 4.0344 4.3357 4.3357 5.6839 5.6839 5.9380 5.9380 6.0590 6.0590 6.6619 6.6619 7.2282 7.2282 7.2856 7.2856 8.1206 8.1206 k = 0.0074 0.7651 0.7611 ( 8100 PWs) bands (ev): -4.3793 -4.3793 -4.3483 -4.3483 2.0561 2.0561 2.2883 2.2883 3.4355 3.4355 3.5564 3.5564 4.0341 4.0341 4.3365 4.3365 5.6851 5.6851 5.9360 5.9360 6.0555 6.0555 6.6660 6.6660 7.1701 7.1701 7.3411 7.3411 8.1062 8.1062 k = 0.0147 0.7447 0.7828 ( 8100 PWs) bands (ev): -4.3792 -4.3792 -4.3496 -4.3496 2.0598 2.0598 2.2932 2.2932 3.4331 3.4331 3.5577 3.5577 4.0332 4.0332 4.3386 4.3386 5.6885 5.6885 5.9293 5.9293 6.0462 6.0462 6.6777 6.6777 7.0904 7.0904 7.4124 7.4124 8.0829 8.0829 k = 0.0221 0.7242 0.8046 ( 8100 PWs) bands (ev): -4.3790 -4.3790 -4.3516 -4.3516 2.0661 2.0661 2.3012 2.3012 3.4294 3.4294 3.5598 3.5598 4.0317 4.0317 4.3422 4.3422 5.6941 5.6941 5.9153 5.9153 6.0352 6.0352 6.6949 6.6949 7.0108 7.0108 7.4752 7.4752 8.0626 8.0626 k = 0.0294 0.7037 0.8263 ( 8094 PWs) bands (ev): -4.3788 -4.3788 -4.3545 -4.3545 2.0746 2.0746 2.3123 2.3123 3.4243 3.4243 3.5628 3.5628 4.0295 4.0295 4.3471 4.3471 5.7017 5.7017 5.8916 5.8916 6.0265 6.0265 6.7141 6.7141 6.9353 6.9353 7.5224 7.5224 8.0449 8.0449 k = 0.0368 0.6833 0.8481 ( 8098 PWs) bands (ev): -4.3785 -4.3785 -4.3581 -4.3581 2.0855 2.0855 2.3265 2.3265 3.4182 3.4182 3.5667 3.5667 4.0265 4.0265 4.3533 4.3533 5.7111 5.7111 5.8581 5.8581 6.0221 6.0221 6.7275 6.7275 6.8708 6.8708 7.5475 7.5475 7.9987 7.9987 k = 0.0441 0.6628 0.8698 ( 8108 PWs) bands (ev): -4.3783 -4.3783 -4.3624 -4.3624 2.0984 2.0984 2.3436 2.3436 3.4113 3.4113 3.5716 3.5716 4.0227 4.0227 4.3607 4.3607 5.7218 5.7218 5.8170 5.8170 6.0210 6.0210 6.7150 6.7150 6.8365 6.8365 7.5472 7.5472 7.9231 7.9231 k = 0.0515 0.6424 0.8915 ( 8118 PWs) bands (ev): -4.3780 -4.3780 -4.3673 -4.3673 2.1132 2.1132 2.3636 2.3636 3.4038 3.4038 3.5775 3.5775 4.0182 4.0182 4.3692 4.3692 5.7326 5.7326 5.7716 5.7716 6.0218 6.0218 6.6678 6.6678 6.8403 6.8403 7.5240 7.5240 7.8417 7.8417 k = 0.0588 0.6219 0.9133 ( 8104 PWs) bands (ev): -4.3782 -4.3782 -4.3724 -4.3724 2.1297 2.1297 2.3862 2.3862 3.3962 3.3962 3.5843 3.5843 4.0130 4.0130 4.3785 4.3785 5.7173 5.7173 5.7494 5.7494 6.0233 6.0233 6.6096 6.6096 6.8574 6.8574 7.4834 7.4834 7.7616 7.7616 k = 0.0662 0.6014 0.9350 ( 8112 PWs) bands (ev): -4.3810 -4.3810 -4.3754 -4.3754 2.1476 2.1476 2.4114 2.4114 3.3888 3.3888 3.5919 3.5919 4.0073 4.0073 4.3884 4.3884 5.6671 5.6671 5.7597 5.7597 6.0244 6.0244 6.5523 6.5523 6.8743 6.8743 7.4311 7.4311 7.6871 7.6871 k = 0.0735 0.5810 0.9568 ( 8108 PWs) bands (ev): -4.3872 -4.3872 -4.3756 -4.3756 2.1666 2.1666 2.4390 2.4390 3.3818 3.3818 3.6004 3.6004 4.0013 4.0013 4.3988 4.3988 5.6147 5.6147 5.7701 5.7701 6.0246 6.0246 6.4999 6.4999 6.8850 6.8850 7.3716 7.3716 7.6226 7.6226 k = 0.0809 0.5605 0.9785 ( 8100 PWs) bands (ev): -4.3943 -4.3943 -4.3752 -4.3752 2.1864 2.1864 2.4687 2.4687 3.3756 3.3756 3.6095 3.6095 3.9951 3.9951 4.4094 4.4094 5.5620 5.5620 5.7783 5.7783 6.0234 6.0234 6.4543 6.4543 6.8851 6.8851 7.3083 7.3083 7.5730 7.5730 k = 0.0882 0.5400 1.0003 ( 8098 PWs) bands (ev): -4.4020 -4.4020 -4.3747 -4.3747 2.2068 2.2068 2.5004 2.5004 3.3704 3.3704 3.6191 3.6191 3.9892 3.9892 4.4200 4.4200 5.5097 5.5097 5.7829 5.7829 6.0202 6.0202 6.4167 6.4167 6.8709 6.8709 7.2436 7.2436 7.5423 7.5423 k = 0.0956 0.5196 1.0220 ( 8110 PWs) bands (ev): -4.4100 -4.4100 -4.3742 -4.3742 2.2274 2.2274 2.5337 2.5337 3.3665 3.3665 3.6289 3.6289 3.9838 3.9838 4.4303 4.4303 5.4584 5.4584 5.7831 5.7831 6.0147 6.0147 6.3877 6.3877 6.8413 6.8413 7.1798 7.1798 7.5323 7.5323 k = 0.1029 0.4991 1.0438 ( 8106 PWs) bands (ev): -4.4183 -4.4183 -4.3736 -4.3736 2.2479 2.2479 2.5686 2.5686 3.3639 3.3639 3.6388 3.6388 3.9795 3.9795 4.4402 4.4402 5.4085 5.4085 5.7784 5.7784 6.0069 6.0069 6.3674 6.3674 6.7978 6.7978 7.1185 7.1185 7.5419 7.5419 k = 0.1103 0.4786 1.0655 ( 8112 PWs) bands (ev): -4.4269 -4.4269 -4.3730 -4.3730 2.2679 2.2679 2.6047 2.6047 3.3628 3.3628 3.6484 3.6484 3.9766 3.9766 4.4494 4.4494 5.3605 5.3605 5.7688 5.7688 5.9965 5.9965 6.3546 6.3546 6.7440 6.7440 7.0618 7.0618 7.5680 7.5680 k = 0.1176 0.4582 1.0872 ( 8112 PWs) bands (ev): -4.4355 -4.4355 -4.3724 -4.3724 2.2871 2.2871 2.6418 2.6418 3.3632 3.3632 3.6571 3.6571 3.9758 3.9758 4.4577 4.4577 5.3146 5.3146 5.7550 5.7550 5.9835 5.9835 6.3475 6.3475 6.6840 6.6840 7.0115 7.0115 7.6069 7.6069 k = 0.1250 0.4377 1.1090 ( 8110 PWs) bands (ev): -4.4442 -4.4442 -4.3718 -4.3718 2.3055 2.3055 2.6795 2.6795 3.3651 3.3651 3.6646 3.6646 3.9776 3.9776 4.4650 4.4650 5.2711 5.2711 5.7384 5.7384 5.9679 5.9679 6.3432 6.3432 6.6211 6.6211 6.9695 6.9695 7.6554 7.6554 k = 0.1324 0.4173 1.1307 ( 8122 PWs) bands (ev): -4.4529 -4.4529 -4.3713 -4.3713 2.3226 2.3226 2.7177 2.7177 3.3683 3.3683 3.6702 3.6702 3.9825 3.9825 4.4711 4.4711 5.2304 5.2304 5.7202 5.7202 5.9498 5.9498 6.3386 6.3386 6.5578 6.5578 6.9377 6.9377 7.7113 7.7113 k = 0.1397 0.3968 1.1525 ( 8118 PWs) bands (ev): -4.4615 -4.4615 -4.3707 -4.3707 2.3384 2.3384 2.7560 2.7560 3.3727 3.3727 3.6736 3.6736 3.9909 3.9909 4.4758 4.4758 5.1927 5.1927 5.7017 5.7017 5.9293 5.9293 6.3310 6.3310 6.4960 6.4960 6.9177 6.9177 7.7728 7.7728 k = 0.1471 0.3763 1.1742 ( 8114 PWs) bands (ev): -4.4699 -4.4699 -4.3702 -4.3702 2.3528 2.3528 2.7942 2.7942 3.3783 3.3783 3.6744 3.6744 4.0031 4.0031 4.4791 4.4791 5.1581 5.1581 5.6838 5.6838 5.9066 5.9066 6.3187 6.3187 6.4372 6.4372 6.9101 6.9101 7.8387 7.8387 k = 0.1544 0.3559 1.1960 ( 8108 PWs) bands (ev): -4.4781 -4.4781 -4.3697 -4.3697 2.3658 2.3658 2.8320 2.8320 3.3846 3.3846 3.6725 3.6725 4.0189 4.0189 4.4808 4.4808 5.1268 5.1268 5.6673 5.6673 5.8819 5.8819 6.3010 6.3010 6.3822 6.3822 6.9143 6.9143 7.9080 7.9080 k = 0.1618 0.3354 1.2177 ( 8108 PWs) bands (ev): -4.4859 -4.4859 -4.3692 -4.3692 2.3772 2.3772 2.8692 2.8692 3.3915 3.3915 3.6680 3.6680 4.0380 4.0380 4.4808 4.4808 5.0989 5.0989 5.6527 5.6527 5.8556 5.8556 6.2786 6.2786 6.3318 6.3318 6.9285 6.9285 7.9798 7.9798 k = 0.1691 0.3149 1.2395 ( 8098 PWs) bands (ev): -4.4934 -4.4934 -4.3687 -4.3687 2.3873 2.3873 2.9056 2.9056 3.3988 3.3988 3.6611 3.6611 4.0601 4.0601 4.4792 4.4792 5.0744 5.0744 5.6404 5.6404 5.8279 5.8279 6.2527 6.2527 6.2866 6.2866 6.9504 6.9504 8.0534 8.0534 k = 0.1765 0.2945 1.2612 ( 8102 PWs) bands (ev): -4.5004 -4.5004 -4.3683 -4.3683 2.3959 2.3959 2.9409 2.9409 3.4061 3.4061 3.6522 3.6522 4.0845 4.0845 4.4758 4.4758 5.0533 5.0533 5.6305 5.6305 5.7995 5.7995 6.2247 6.2247 6.2470 6.2470 6.9776 6.9776 8.1280 8.1280 k = 0.1838 0.2740 1.2829 ( 8106 PWs) bands (ev): -4.5070 -4.5070 -4.3680 -4.3680 2.4033 2.4033 2.9749 2.9749 3.4132 3.4132 3.6416 3.6416 4.1105 4.1105 4.4708 4.4708 5.0354 5.0354 5.6228 5.6228 5.7710 5.7710 6.1960 6.1960 6.2128 6.2128 7.0079 7.0079 8.2031 8.2031 k = 0.1912 0.2535 1.3047 ( 8108 PWs) bands (ev): -4.5130 -4.5130 -4.3676 -4.3676 2.4095 2.4095 3.0074 3.0074 3.4197 3.4197 3.6299 3.6299 4.1375 4.1375 4.4643 4.4643 5.0207 5.0207 5.6174 5.6174 5.7430 5.7430 6.1684 6.1684 6.1832 6.1832 7.0393 7.0393 8.2778 8.2778 k = 0.1985 0.2331 1.3264 ( 8106 PWs) bands (ev): -4.5184 -4.5184 -4.3673 -4.3673 2.4147 2.4147 3.0381 3.0381 3.4255 3.4255 3.6174 3.6174 4.1648 4.1648 4.4562 4.4562 5.0088 5.0088 5.6138 5.6138 5.7163 5.7163 6.1436 6.1436 6.1571 6.1571 7.0701 7.0701 8.3513 8.3513 k = 0.2059 0.2126 1.3482 ( 8110 PWs) bands (ev): -4.5232 -4.5232 -4.3671 -4.3671 2.4189 2.4189 3.0667 3.0667 3.4303 3.4303 3.6049 3.6049 4.1919 4.1919 4.4468 4.4468 4.9994 4.9994 5.6117 5.6117 5.6917 5.6917 6.1222 6.1222 6.1343 6.1343 7.0990 7.0990 8.4226 8.4226 k = 0.2132 0.1921 1.3699 ( 8104 PWs) bands (ev): -4.5273 -4.5273 -4.3669 -4.3669 2.4223 2.4223 3.0927 3.0927 3.4338 3.4338 3.5929 3.5929 4.2182 4.2182 4.4361 4.4361 4.9923 4.9923 5.6106 5.6106 5.6699 5.6699 6.1043 6.1043 6.1148 6.1148 7.1250 7.1250 8.4898 8.4898 k = 0.2206 0.1717 1.3917 ( 8102 PWs) bands (ev): -4.5307 -4.5307 -4.3667 -4.3667 2.4249 2.4249 3.1156 3.1156 3.4361 3.4361 3.5820 3.5820 4.2431 4.2431 4.4245 4.4245 4.9870 4.9870 5.6099 5.6099 5.6517 5.6517 6.0898 6.0898 6.0986 6.0986 7.1472 7.1472 8.5495 8.5495 k = 0.2279 0.1512 1.4134 ( 8106 PWs) bands (ev): -4.5334 -4.5334 -4.3665 -4.3665 2.4268 2.4268 3.1348 3.1348 3.4371 3.4371 3.5729 3.5729 4.2659 4.2659 4.4124 4.4124 4.9833 4.9833 5.6088 5.6088 5.6380 5.6380 6.0786 6.0786 6.0861 6.0861 7.1649 7.1649 8.5931 8.5931 k = 0.2353 0.1308 1.4352 ( 8108 PWs) bands (ev): -4.5353 -4.5353 -4.3664 -4.3664 2.4282 2.4282 3.1493 3.1493 3.4372 3.4372 3.5661 3.5661 4.2856 4.2856 4.4006 4.4006 4.9809 4.9809 5.6067 5.6067 5.6295 5.6295 6.0705 6.0705 6.0772 6.0772 7.1778 7.1778 8.6189 8.6189 k = 0.2426 0.1103 1.4569 ( 8118 PWs) bands (ev): -4.5365 -4.5365 -4.3664 -4.3664 2.4289 2.4289 3.1585 3.1585 3.4369 3.4369 3.5620 3.5620 4.2999 4.2999 4.3909 4.3909 4.9795 4.9795 5.6041 5.6041 5.6258 5.6258 6.0656 6.0656 6.0720 6.0720 7.1857 7.1857 8.6348 8.6348 k = 0.2500 0.0898 1.4787 ( 8124 PWs) bands (ev): -4.5369 -4.5369 -4.3664 -4.3664 2.4292 2.4292 3.1616 3.1616 3.4367 3.4367 3.5606 3.5606 4.3055 4.3055 4.3869 4.3869 4.9791 4.9791 5.6030 5.6030 5.6248 5.6248 6.0640 6.0640 6.0702 6.0702 7.1883 7.1883 8.6406 8.6406 k = 0.2500 0.0898 1.4787 ( 8124 PWs) bands (ev): -4.5369 -4.5369 -4.3664 -4.3664 2.4292 2.4292 3.1616 3.1616 3.4367 3.4367 3.5606 3.5606 4.3055 4.3055 4.3869 4.3869 4.9791 4.9791 5.6030 5.6030 5.6248 5.6248 6.0640 6.0640 6.0702 6.0702 7.1883 7.1883 8.6406 8.6406 k = 0.2750 0.0988 1.4691 ( 8116 PWs) bands (ev): -4.5368 -4.5368 -4.3664 -4.3664 2.4290 2.4290 3.1617 3.1617 3.4365 3.4365 3.5599 3.5599 4.3089 4.3089 4.3874 4.3874 4.9744 4.9744 5.5902 5.5902 5.6386 5.6386 6.0567 6.0567 6.0771 6.0771 7.1927 7.1927 8.6382 8.6382 k = 0.3000 0.1078 1.4596 ( 8110 PWs) bands (ev): -4.5367 -4.5367 -4.3664 -4.3664 2.4285 2.4285 3.1619 3.1619 3.4360 3.4360 3.5581 3.5581 4.3186 4.3186 4.3891 4.3891 4.9604 4.9604 5.5713 5.5713 5.6606 5.6606 6.0482 6.0482 6.0843 6.0843 7.2056 7.2056 8.6295 8.6295 k = 0.3250 0.1168 1.4500 ( 8110 PWs) bands (ev): -4.5366 -4.5366 -4.3663 -4.3663 2.4276 2.4276 3.1620 3.1620 3.4352 3.4352 3.5553 3.5553 4.3329 4.3329 4.3932 4.3932 4.9380 4.9380 5.5533 5.5533 5.6836 5.6836 6.0389 6.0389 6.0916 6.0916 7.2254 7.2254 8.6129 8.6129 k = 0.3500 0.1258 1.4405 ( 8108 PWs) bands (ev): -4.5363 -4.5363 -4.3663 -4.3663 2.4265 2.4265 3.1616 3.1616 3.4345 3.4345 3.5519 3.5519 4.3480 4.3480 4.4032 4.4032 4.9084 4.9084 5.5372 5.5372 5.7066 5.7066 6.0289 6.0289 6.0991 6.0991 7.2500 7.2500 8.5901 8.5901 k = 0.3750 0.1347 1.4309 ( 8111 PWs) bands (ev): -4.5361 -4.5361 -4.3662 -4.3662 2.4251 2.4251 3.1604 3.1604 3.4341 3.4341 3.5484 3.5484 4.3583 4.3583 4.4236 4.4236 4.8730 4.8730 5.5233 5.5233 5.7291 5.7291 6.0183 6.0183 6.1067 6.1067 7.2765 7.2765 8.5655 8.5655 k = 0.4000 0.1437 1.4214 ( 8103 PWs) bands (ev): -4.5357 -4.5357 -4.3662 -4.3662 2.4236 2.4236 3.1581 3.1581 3.4343 3.4343 3.5450 3.5450 4.3627 4.3627 4.4544 4.4544 4.8337 4.8337 5.5120 5.5120 5.7503 5.7503 6.0074 6.0074 6.1146 6.1146 7.3019 7.3019 8.5435 8.5435 k = 0.4250 0.1527 1.4118 ( 8104 PWs) bands (ev): -4.5353 -4.5353 -4.3661 -4.3661 2.4220 2.4220 3.1546 3.1546 3.4353 3.4353 3.5421 3.5421 4.3636 4.3636 4.4918 4.4918 4.7924 4.7924 5.5035 5.5035 5.7696 5.7696 5.9968 5.9968 6.1227 6.1227 7.3227 7.3227 8.5271 8.5271 k = 0.4500 0.1617 1.4023 ( 8104 PWs) bands (ev): -4.5349 -4.5349 -4.3660 -4.3660 2.4205 2.4205 3.1497 3.1497 3.4369 3.4369 3.5401 3.5401 4.3624 4.3624 4.5314 4.5314 4.7523 4.7523 5.4978 5.4978 5.7860 5.7860 5.9870 5.9870 6.1311 6.1311 7.3358 7.3358 8.5179 8.5179 k = 0.4750 0.1707 1.3927 ( 8106 PWs) bands (ev): -4.5344 -4.5344 -4.3659 -4.3659 2.4191 2.4191 3.1434 3.1434 3.4390 3.4390 3.5395 3.5395 4.3594 4.3594 4.5668 4.5668 4.7199 4.7199 5.4952 5.4952 5.7982 5.7982 5.9792 5.9792 6.1397 6.1397 7.3389 7.3389 8.5146 8.5146 k = 0.5000 0.1797 1.3832 ( 8106 PWs) bands (ev): -4.5338 -4.5338 -4.3658 -4.3658 2.4179 2.4179 3.1360 3.1360 3.4412 3.4412 3.5405 3.5405 4.3544 4.3544 4.5824 4.5824 4.7107 4.7107 5.4957 5.4957 5.8049 5.8049 5.9746 5.9746 6.1486 6.1486 7.3310 7.3310 8.5107 8.5107 k = 0.5000 0.1797 1.3832 ( 8106 PWs) bands (ev): -4.5338 -4.5338 -4.3658 -4.3658 2.4179 2.4179 3.1360 3.1360 3.4412 3.4412 3.5405 3.5405 4.3544 4.3544 4.5824 4.5824 4.7107 4.7107 5.4957 5.4957 5.8049 5.8049 5.9746 5.9746 6.1486 6.1486 7.3310 7.3310 8.5107 8.5107 k = 0.5000 0.1797 1.3525 ( 8098 PWs) bands (ev): -4.5315 -4.5315 -4.3656 -4.3656 2.4138 2.4138 3.1084 3.1084 3.4477 3.4477 3.5479 3.5479 4.3328 4.3328 4.5825 4.5825 4.7403 4.7403 5.5031 5.5031 5.8180 5.8180 5.9649 5.9649 6.1824 6.1824 7.2813 7.2813 8.4776 8.4776 k = 0.5000 0.1797 1.3217 ( 8092 PWs) bands (ev): -4.5286 -4.5286 -4.3653 -4.3653 2.4086 2.4086 3.0768 3.0768 3.4534 3.4534 3.5568 3.5568 4.3085 4.3085 4.5849 4.5849 4.7721 4.7721 5.5122 5.5122 5.8351 5.8351 5.9532 5.9532 6.2259 6.2259 7.2199 7.2199 8.4316 8.4316 k = 0.5000 0.1797 1.2910 ( 8096 PWs) bands (ev): -4.5253 -4.5253 -4.3651 -4.3651 2.4025 2.4025 3.0427 3.0427 3.4582 3.4582 3.5670 3.5670 4.2829 4.2829 4.5882 4.5882 4.8056 4.8056 5.5228 5.5228 5.8560 5.8560 5.9401 5.9401 6.2792 6.2792 7.1481 7.1481 8.3788 8.3788 k = 0.5000 0.1797 1.2602 ( 8096 PWs) bands (ev): -4.5216 -4.5216 -4.3651 -4.3651 2.3955 2.3955 3.0066 3.0066 3.4621 3.4621 3.5781 3.5781 4.2572 4.2572 4.5909 4.5909 4.8406 4.8406 5.5348 5.5348 5.8809 5.8809 5.9260 5.9260 6.3424 6.3424 7.0672 7.0672 8.3242 8.3242 k = 0.5000 0.1797 1.2295 ( 8096 PWs) bands (ev): -4.5175 -4.5175 -4.3652 -4.3652 2.3879 2.3879 2.9693 2.9693 3.4652 3.4652 3.5899 3.5899 4.2325 4.2325 4.5915 4.5915 4.8773 4.8773 5.5480 5.5480 5.9078 5.9078 5.9134 5.9134 6.4154 6.4154 6.9787 6.9787 8.2705 8.2705 k = 0.5000 0.1797 1.1988 ( 8110 PWs) bands (ev): -4.5132 -4.5132 -4.3657 -4.3657 2.3800 2.3800 2.9309 2.9309 3.4681 3.4681 3.6024 3.6024 4.2097 4.2097 4.5889 4.5889 4.9156 4.9156 5.5623 5.5623 5.8960 5.8960 5.9433 5.9433 6.4981 6.4981 6.8838 6.8838 8.2192 8.2192 k = 0.5000 0.1797 1.1680 ( 8100 PWs) bands (ev): -4.5087 -4.5087 -4.3666 -4.3666 2.3722 2.3722 2.8918 2.8918 3.4713 3.4713 3.6153 3.6153 4.1893 4.1893 4.5820 4.5820 4.9560 4.9560 5.5779 5.5779 5.8811 5.8811 5.9803 5.9803 6.5901 6.5901 6.7839 6.7839 8.1707 8.1707 k = 0.5000 0.1797 1.1373 ( 8096 PWs) bands (ev): -4.5041 -4.5041 -4.3680 -4.3680 2.3648 2.3648 2.8522 2.8522 3.4753 3.4753 3.6284 3.6284 4.1718 4.1718 4.5703 4.5703 4.9985 4.9985 5.5945 5.5945 5.8661 5.8661 6.0213 6.0213 6.6774 6.6774 6.6940 6.6940 8.1249 8.1249 k = 0.5000 0.1797 1.1066 ( 8100 PWs) bands (ev): -4.4996 -4.4996 -4.3699 -4.3699 2.3584 2.3584 2.8121 2.8121 3.4808 3.4808 3.6415 3.6415 4.1576 4.1576 4.5535 4.5535 5.0434 5.0434 5.6124 5.6124 5.8506 5.8506 6.0662 6.0662 6.5732 6.5732 6.8014 6.8014 8.0809 8.0809 k = 0.5000 0.1797 1.0758 ( 8092 PWs) bands (ev): -4.4952 -4.4952 -4.3726 -4.3726 2.3535 2.3535 2.7719 2.7719 3.4881 3.4881 3.6541 3.6541 4.1467 4.1467 4.5321 4.5321 5.0907 5.0907 5.6315 5.6315 5.8341 5.8341 6.1148 6.1148 6.4656 6.4656 6.9189 6.9189 8.0374 8.0374 k = 0.5000 0.1797 1.0451 ( 8088 PWs) bands (ev): -4.4912 -4.4912 -4.3760 -4.3760 2.3506 2.3506 2.7320 2.7320 3.4978 3.4978 3.6660 3.6660 4.1393 4.1393 4.5066 4.5066 5.1404 5.1404 5.6519 5.6519 5.8157 5.8157 6.1669 6.1669 6.3581 6.3581 7.0432 7.0432 7.9929 7.9929 k = 0.5000 0.1797 1.0143 ( 8096 PWs) bands (ev): -4.4875 -4.4875 -4.3802 -4.3802 2.3502 2.3502 2.6926 2.6926 3.5099 3.5099 3.6766 3.6766 4.1353 4.1353 4.4782 4.4782 5.1924 5.1924 5.6737 5.6737 5.7940 5.7940 6.2188 6.2188 6.2562 6.2562 7.1728 7.1728 7.9453 7.9453 k = 0.5000 0.1797 0.9836 ( 8088 PWs) bands (ev): -4.4843 -4.4843 -4.3854 -4.3854 2.3526 2.3526 2.6542 2.6542 3.5246 3.5246 3.6857 3.6857 4.1344 4.1344 4.4483 4.4483 5.2465 5.2465 5.6969 5.6969 5.7671 5.7671 6.1482 6.1482 6.2844 6.2844 7.3057 7.3057 7.8931 7.8931 k = 0.5000 0.1797 0.9529 ( 8086 PWs) bands (ev): -4.4817 -4.4817 -4.3916 -4.3916 2.3582 2.3582 2.6175 2.6175 3.5417 3.5417 3.6929 3.6929 4.1358 4.1358 4.4188 4.4188 5.3025 5.3025 5.7215 5.7215 5.7317 5.7317 6.0548 6.0548 6.3464 6.3464 7.4389 7.4389 7.8346 7.8346 k = 0.5000 0.1797 0.9221 ( 8100 PWs) bands (ev): -4.4798 -4.4798 -4.3988 -4.3988 2.3672 2.3672 2.5828 2.5828 3.5606 3.5606 3.6981 3.6981 4.1385 4.1385 4.3922 4.3922 5.3600 5.3600 5.6834 5.6834 5.7478 5.7478 5.9734 5.9734 6.4120 6.4120 7.5677 7.5677 7.7692 7.7692 k = 0.5000 0.1797 0.8914 ( 8104 PWs) bands (ev): -4.4787 -4.4787 -4.4070 -4.4070 2.3798 2.3798 2.5508 2.5508 3.5806 3.5806 3.7018 3.7018 4.1409 4.1409 4.3711 4.3711 5.4186 5.4186 5.6195 5.6195 5.7755 5.7755 5.9080 5.9080 6.4806 6.4806 7.6844 7.6844 7.6967 7.6967 k = 0.5000 0.1797 0.8607 ( 8092 PWs) bands (ev): -4.4785 -4.4785 -4.4163 -4.4163 2.3957 2.3957 2.5222 2.5222 3.5995 3.5995 3.7055 3.7055 4.1410 4.1410 4.3586 4.3586 5.4772 5.4772 5.5418 5.5418 5.8047 5.8047 5.8581 5.8581 6.5518 6.5518 7.6166 7.6166 7.7690 7.7690 k = 0.5000 0.1797 0.8299 ( 8110 PWs) bands (ev): -4.4792 -4.4792 -4.4267 -4.4267 2.4141 2.4141 2.4979 2.4979 3.6139 3.6139 3.7125 3.7125 4.1376 4.1376 4.3568 4.3568 5.4514 5.4514 5.5387 5.5387 5.8189 5.8189 5.8361 5.8361 6.6255 6.6255 7.5303 7.5303 7.7000 7.7000 k = 0.5000 0.1797 0.7992 ( 8110 PWs) bands (ev): -4.4808 -4.4808 -4.4382 -4.4382 2.4317 2.4317 2.4817 2.4817 3.6196 3.6196 3.7267 3.7267 4.1312 4.1312 4.3656 4.3656 5.3592 5.3592 5.5961 5.5961 5.7890 5.7890 5.8679 5.8679 6.7010 6.7010 7.4383 7.4383 7.6109 7.6109 k = 0.5000 0.1797 0.7684 ( 8102 PWs) bands (ev): -4.4834 -4.4834 -4.4506 -4.4506 2.4362 2.4362 2.4856 2.4856 3.6159 3.6159 3.7490 3.7490 4.1237 4.1237 4.3833 4.3833 5.2655 5.2655 5.6479 5.6479 5.7685 5.7685 5.9015 5.9015 6.7776 6.7776 7.3420 7.3420 7.5222 7.5222 k = 0.5000 0.1797 0.7377 ( 8100 PWs) bands (ev): -4.4870 -4.4870 -4.4640 -4.4640 2.4275 2.4275 2.5092 2.5092 3.6058 3.6058 3.7769 3.7769 4.1176 4.1176 4.4076 4.4076 5.1731 5.1731 5.6767 5.6767 5.7728 5.7728 5.9363 5.9363 6.8533 6.8533 7.2435 7.2435 7.4352 7.4352 k = 0.5000 0.1797 0.7070 ( 8088 PWs) bands (ev): -4.4916 -4.4916 -4.4782 -4.4782 2.4180 2.4180 2.5397 2.5397 3.5925 3.5925 3.8073 3.8073 4.1148 4.1148 4.4360 4.4360 5.0836 5.0836 5.6704 5.6704 5.8133 5.8133 5.9721 5.9721 6.9213 6.9213 7.1499 7.1499 7.3504 7.3504 k = 0.5000 0.1797 0.6762 ( 8092 PWs) bands (ev): -4.4973 -4.4973 -4.4931 -4.4931 2.4107 2.4107 2.5730 2.5730 3.5788 3.5788 3.8380 3.8380 4.1165 4.1165 4.4667 4.4667 4.9989 4.9989 5.6501 5.6501 5.8682 5.8682 6.0088 6.0088 6.9444 6.9444 7.0985 7.0985 7.2686 7.2686 k = 0.5000 0.1797 0.6455 ( 8082 PWs) bands (ev): -4.5091 -4.5091 -4.5034 -4.5034 2.4062 2.4062 2.6075 2.6075 3.5670 3.5670 3.8673 3.8673 4.1236 4.1236 4.4976 4.4976 4.9208 4.9208 5.6261 5.6261 5.9268 5.9268 6.0460 6.0460 6.8745 6.8745 7.1348 7.1348 7.1923 7.1923 k = 0.5000 0.1797 0.6148 ( 8082 PWs) bands (ev): -4.5253 -4.5253 -4.5107 -4.5107 2.4041 2.4041 2.6421 2.6421 3.5590 3.5590 3.8935 3.8935 4.1361 4.1361 4.5261 4.5261 4.8524 4.8524 5.6010 5.6010 5.9867 5.9867 6.0833 6.0833 6.7729 6.7729 7.1098 7.1098 7.2080 7.2080 k = 0.5000 0.1797 0.5840 ( 8094 PWs) bands (ev): -4.5419 -4.5419 -4.5188 -4.5188 2.4038 2.4038 2.6761 2.6761 3.5567 3.5567 3.9156 3.9156 4.1529 4.1529 4.5489 4.5489 4.7982 4.7982 5.5755 5.5755 6.0473 6.0473 6.1200 6.1200 6.6660 6.6660 7.0388 7.0388 7.2690 7.2690 k = 0.5000 0.1797 0.5533 ( 8086 PWs) bands (ev): -4.5589 -4.5589 -4.5275 -4.5275 2.4046 2.4046 2.7090 2.7090 3.5611 3.5611 3.9337 3.9337 4.1706 4.1706 4.5624 4.5624 4.7642 4.7642 5.5497 5.5497 6.1082 6.1082 6.1556 6.1556 6.5598 6.5598 6.9707 6.9707 7.3017 7.3017 k = 0.5000 0.1797 0.5225 ( 8070 PWs) bands (ev): -4.5760 -4.5760 -4.5368 -4.5368 2.4054 2.4054 2.7408 2.7408 3.5729 3.5729 3.9480 3.9480 4.1844 4.1844 4.5674 4.5674 4.7534 4.7534 5.5238 5.5238 6.1661 6.1661 6.1916 6.1916 6.4579 6.4579 6.9064 6.9064 7.2771 7.2771 k = 0.5000 0.1797 0.4918 ( 8084 PWs) bands (ev): -4.5931 -4.5931 -4.5465 -4.5465 2.4052 2.4052 2.7721 2.7721 3.5916 3.5916 3.9590 3.9590 4.1890 4.1890 4.5733 4.5733 4.7603 4.7603 5.4976 5.4976 6.1996 6.1996 6.2431 6.2431 6.3674 6.3674 6.8463 6.8463 7.2194 7.2194 k = 0.5000 0.1797 0.4611 ( 8074 PWs) bands (ev): -4.6100 -4.6100 -4.5566 -4.5566 2.4029 2.4029 2.8039 2.8039 3.6163 3.6163 3.9669 3.9669 4.1826 4.1826 4.5899 4.5899 4.7765 4.7765 5.4713 5.4713 6.1899 6.1899 6.2902 6.2902 6.3273 6.3273 6.7904 6.7904 7.1558 7.1558 k = 0.5000 0.1797 0.4303 ( 8074 PWs) bands (ev): -4.6267 -4.6267 -4.5668 -4.5668 2.3981 2.3981 2.8371 2.8371 3.6448 3.6448 3.9701 3.9701 4.1698 4.1698 4.6185 4.6185 4.7976 4.7976 5.4447 5.4447 6.1278 6.1278 6.2922 6.2922 6.3875 6.3875 6.7389 6.7389 7.0962 7.0962 k = 0.5000 0.1797 0.3996 ( 8082 PWs) bands (ev): -4.6429 -4.6429 -4.5770 -4.5770 2.3902 2.3902 2.8729 2.8729 3.6746 3.6746 3.9659 3.9659 4.1591 4.1591 4.6534 4.6534 4.8234 4.8234 5.4178 5.4178 6.0509 6.0509 6.2965 6.2965 6.4620 6.4620 6.6919 6.6919 7.0455 7.0455 k = 0.5000 0.1797 0.3689 ( 8082 PWs) bands (ev): -4.6586 -4.6586 -4.5872 -4.5872 2.3795 2.3795 2.9118 2.9118 3.7031 3.7031 3.9514 3.9514 4.1589 4.1589 4.6864 4.6864 4.8565 4.8565 5.3909 5.3909 5.9763 5.9763 6.2945 6.2945 6.5413 6.5413 6.6500 6.6500 7.0068 7.0068 k = 0.5000 0.1797 0.3381 ( 8088 PWs) bands (ev): -4.6736 -4.6736 -4.5971 -4.5971 2.3663 2.3663 2.9541 2.9541 3.7278 3.7278 3.9272 3.9272 4.1720 4.1720 4.7111 4.7111 4.8992 4.8992 5.3642 5.3642 5.9077 5.9077 6.2828 6.2828 6.6026 6.6026 6.6355 6.6355 6.9817 6.9817 k = 0.5000 0.1797 0.3074 ( 8084 PWs) bands (ev): -4.6877 -4.6877 -4.6067 -4.6067 2.3514 2.3514 2.9996 2.9996 3.7470 3.7470 3.8972 3.8972 4.1965 4.1965 4.7266 4.7266 4.9492 4.9492 5.3387 5.3387 5.8463 5.8463 6.2619 6.2619 6.5745 6.5745 6.7192 6.7192 6.9701 6.9701 k = 0.5000 0.1797 0.2766 ( 8082 PWs) bands (ev): -4.7008 -4.7008 -4.6158 -4.6158 2.3354 2.3354 3.0481 3.0481 3.7596 3.7596 3.8652 3.8652 4.2281 4.2281 4.7363 4.7363 5.0001 5.0001 5.3159 5.3159 5.7923 5.7923 6.2348 6.2348 6.5455 6.5455 6.8120 6.8120 6.9697 6.9697 k = 0.5000 0.1797 0.2459 ( 8066 PWs) bands (ev): -4.7129 -4.7129 -4.6242 -4.6242 2.3191 2.3191 3.0987 3.0987 3.7651 3.7651 3.8343 3.8343 4.2624 4.2624 4.7447 4.7447 5.0444 5.0444 5.2977 5.2977 5.7457 5.7457 6.2060 6.2060 6.5201 6.5201 6.9069 6.9069 6.9777 6.9777 k = 0.5000 0.1797 0.2152 ( 8078 PWs) bands (ev): -4.7238 -4.7238 -4.6320 -4.6320 2.3032 2.3032 3.1509 3.1509 3.7627 3.7627 3.8072 3.8072 4.2950 4.2950 4.7564 4.7564 5.0754 5.0754 5.2859 5.2859 5.7064 5.7064 6.1802 6.1802 6.4985 6.4985 6.9834 6.9834 7.0060 7.0060 k = 0.5000 0.1797 0.1844 ( 8074 PWs) bands (ev): -4.7334 -4.7334 -4.6389 -4.6389 2.2882 2.2882 3.2034 3.2034 3.7513 3.7513 3.7867 3.7867 4.3220 4.3220 4.7752 4.7752 5.0897 5.0897 5.2787 5.2787 5.6747 5.6747 6.1615 6.1615 6.4804 6.4804 6.9988 6.9988 7.0771 7.0771 k = 0.5000 0.1797 0.1537 ( 8078 PWs) bands (ev): -4.7417 -4.7417 -4.6449 -4.6449 2.2747 2.2747 3.2553 3.2553 3.7336 3.7336 3.7712 3.7712 4.3411 4.3411 4.8038 4.8038 5.0906 5.0906 5.2691 5.2691 5.6509 5.6509 6.1521 6.1521 6.4656 6.4656 7.0089 7.0089 7.1075 7.1075 k = 0.5000 0.1797 0.1230 ( 8082 PWs) bands (ev): -4.7486 -4.7486 -4.6500 -4.6500 2.2631 2.2631 3.3049 3.3049 3.7151 3.7151 3.7565 3.7565 4.3522 4.3522 4.8429 4.8429 5.0844 5.0844 5.2496 5.2496 5.6348 5.6348 6.1518 6.1518 6.4539 6.4539 7.0159 7.0159 7.1207 7.1207 k = 0.5000 0.1797 0.0922 ( 8090 PWs) bands (ev): -4.7540 -4.7540 -4.6540 -4.6540 2.2538 2.2538 3.3501 3.3501 3.6986 3.6986 3.7413 3.7413 4.3570 4.3570 4.8907 4.8907 5.0760 5.0760 5.2175 5.2175 5.6247 5.6247 6.1581 6.1581 6.4450 6.4450 7.0210 7.0210 7.1330 7.1330 k = 0.5000 0.1797 0.0615 ( 8098 PWs) bands (ev): -4.7579 -4.7579 -4.6569 -4.6569 2.2469 2.2469 3.3878 3.3878 3.6852 3.6852 3.7272 3.7272 4.3580 4.3580 4.9447 4.9447 5.0685 5.0685 5.1742 5.1742 5.6190 5.6190 6.1668 6.1668 6.4388 6.4388 7.0252 7.0252 7.1444 7.1444 k = 0.5000 0.1797 0.0307 ( 8094 PWs) bands (ev): -4.7603 -4.7603 -4.6586 -4.6586 2.2427 2.2427 3.4139 3.4139 3.6757 3.6757 3.7170 3.7170 4.3576 4.3576 5.0014 5.0014 5.0632 5.0632 5.1239 5.1239 5.6161 5.6161 6.1740 6.1740 6.4351 6.4351 7.0282 7.0282 7.1526 7.1526 k = 0.5000 0.1797-0.0000 ( 8092 PWs) bands (ev): -4.7611 -4.7611 -4.6592 -4.6592 2.2413 2.2413 3.4233 3.4233 3.6721 3.6721 3.7132 3.7132 4.3573 4.3573 5.0461 5.0461 5.0577 5.0577 5.0848 5.0848 5.6152 5.6152 6.1767 6.1767 6.4339 6.4339 7.0293 7.0293 7.1555 7.1555 k = 0.0000 0.0000 1.4787 ( 8110 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4235 2.4235 3.1793 3.1793 3.4280 3.4280 3.5304 3.5304 4.3872 4.3872 4.5951 4.5951 4.6522 4.6522 5.4843 5.4843 5.7873 5.7873 5.9952 5.9952 6.0982 6.0982 7.4002 7.4002 8.5399 8.5399 k = 0.0278 0.0100 1.4787 ( 8102 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4237 2.4237 3.1788 3.1788 3.4283 3.4283 3.5313 3.5313 4.3872 4.3872 4.5609 4.5609 4.6875 4.6875 5.4861 5.4861 5.7837 5.7837 5.9974 5.9974 6.0978 6.0978 7.3931 7.3931 8.5443 8.5443 k = 0.0556 0.0200 1.4787 ( 8104 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4242 2.4242 3.1772 3.1772 3.4290 3.4290 3.5338 3.5338 4.3872 4.3872 4.5106 4.5106 4.7409 4.7409 5.4915 5.4915 5.7734 5.7734 6.0032 6.0032 6.0966 6.0966 7.3731 7.3731 8.5563 8.5563 k = 0.0833 0.0299 1.4787 ( 8110 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4249 2.4249 3.1748 3.1748 3.4302 3.4302 3.5377 3.5377 4.3871 4.3871 4.4620 4.4620 4.7944 4.7944 5.5003 5.5003 5.7575 5.7575 6.0117 6.0117 6.0946 6.0946 7.3432 7.3432 8.5733 8.5733 k = 0.1111 0.0399 1.4787 ( 8108 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4259 2.4259 3.1719 3.1719 3.4316 3.4316 3.5425 3.5425 4.3869 4.3869 4.4179 4.4179 4.8446 4.8446 5.5125 5.5125 5.7377 5.7377 6.0217 6.0217 6.0918 6.0918 7.3077 7.3077 8.5920 8.5920 k = 0.1389 0.0499 1.4787 ( 8108 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4268 2.4268 3.1688 3.1688 3.4331 3.4331 3.5478 3.5478 4.3783 4.3783 4.3879 4.3879 4.8895 4.8895 5.5276 5.5276 5.7151 5.7151 6.0322 6.0322 6.0881 6.0881 7.2712 7.2712 8.6094 8.6094 k = 0.1667 0.0599 1.4787 ( 8116 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4278 2.4278 3.1659 3.1659 3.4346 3.4346 3.5528 3.5528 4.3477 4.3477 4.3872 4.3872 4.9270 4.9270 5.5455 5.5455 5.6909 5.6909 6.0426 6.0426 6.0836 6.0836 7.2379 7.2379 8.6234 8.6234 k = 0.1944 0.0699 1.4787 ( 8110 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4285 2.4285 3.1636 3.1636 3.4357 3.4357 3.5569 3.5569 4.3245 4.3245 4.3870 4.3870 4.9553 4.9553 5.5657 5.5657 5.6660 5.6660 6.0525 6.0525 6.0781 6.0781 7.2113 7.2113 8.6332 8.6332 k = 0.2222 0.0798 1.4787 ( 8116 PWs) bands (ev): -4.5369 -4.5369 -4.3664 -4.3664 2.4290 2.4290 3.1622 3.1622 3.4365 3.4365 3.5597 3.5597 4.3103 4.3103 4.3870 4.3870 4.9730 4.9730 5.5871 5.5871 5.6416 5.6416 6.0615 6.0615 6.0718 6.0718 7.1942 7.1942 8.6388 8.6388 k = 0.2500 0.0898 1.4787 ( 8124 PWs) bands (ev): -4.5369 -4.5369 -4.3664 -4.3664 2.4292 2.4292 3.1616 3.1616 3.4367 3.4367 3.5606 3.5606 4.3055 4.3055 4.3869 4.3869 4.9791 4.9791 5.6030 5.6030 5.6248 5.6248 6.0640 6.0640 6.0702 6.0702 7.1883 7.1883 8.6406 8.6406 Writing output data file La2Bi.save init_run : 0.20s CPU 0.60s WALL ( 1 calls) electrons : 969.07s CPU 974.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.07s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 969.06s CPU 974.23s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 288 calls) cegterg : 892.96s CPU 897.54s WALL ( 1092 calls) Called by sum_band: Called by *egterg: h_psi : 861.15s CPU 873.26s WALL ( 21052 calls) g_psi : 0.85s CPU 0.96s WALL ( 19672 calls) cdiaghg : 58.41s CPU 51.57s WALL ( 19960 calls) cegterg:over : 19.58s CPU 17.62s WALL ( 19672 calls) cegterg:upda : 4.62s CPU 9.08s WALL ( 19672 calls) cegterg:last : 3.69s CPU 5.14s WALL ( 3364 calls) Called by h_psi: h_psi:vloc : 822.11s CPU 832.38s WALL ( 21052 calls) h_psi:vnl : 38.79s CPU 40.25s WALL ( 21052 calls) add_vuspsi : 15.30s CPU 18.22s WALL ( 21052 calls) General routines calbec : 23.45s CPU 21.98s WALL ( 21052 calls) fft : 0.04s CPU 0.06s WALL ( 14 calls) fftw : 785.04s CPU 789.29s WALL ( 1250328 calls) davcio : 0.03s CPU 0.18s WALL ( 576 calls) Parallel routines fft_scatter : 399.50s CPU 336.69s WALL ( 1250342 calls) PWSCF : 16m26.20s CPU 16m50.24s WALL This run was terminated on: 0:35:16 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=