Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Sb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 14 4 717 210 35 Max 33 15 5 720 225 39 Sum 1173 521 159 25877 7769 1321 bravais-lattice index = 14 lattice parameter (alat) = 8.5163 a.u. unit-cell volume = 407.6405 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.516258 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.543057 celldm(5)= 0.543057 celldm(6)= 0.543057 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.543057 0.839696 0.000000 ) a(3) = ( 0.543057 0.295519 0.785975 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.646731 -0.447770 ) b(2) = ( 0.000000 1.190908 -0.447770 ) b(3) = ( 0.000000 0.000000 1.272304 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0111111 -0.0071859 -0.0049752), wk = 0.0031056 k( 3) = ( 0.0222222 -0.0143718 -0.0099504), wk = 0.0031056 k( 4) = ( 0.0333333 -0.0215577 -0.0149257), wk = 0.0031056 k( 5) = ( 0.0444444 -0.0287436 -0.0199009), wk = 0.0031056 k( 6) = ( 0.0555556 -0.0359295 -0.0248761), wk = 0.0031056 k( 7) = ( 0.0666667 -0.0431154 -0.0298513), wk = 0.0031056 k( 8) = ( 0.0777778 -0.0503013 -0.0348265), wk = 0.0031056 k( 9) = ( 0.0888889 -0.0574872 -0.0398017), wk = 0.0031056 k( 10) = ( 0.1000000 -0.0646731 -0.0447770), wk = 0.0031056 k( 11) = ( 0.1111111 -0.0718590 -0.0497522), wk = 0.0031056 k( 12) = ( 0.1222222 -0.0790449 -0.0547274), wk = 0.0031056 k( 13) = ( 0.1333333 -0.0862308 -0.0597026), wk = 0.0031056 k( 14) = ( 0.1444444 -0.0934167 -0.0646778), wk = 0.0031056 k( 15) = ( 0.1555556 -0.1006026 -0.0696530), wk = 0.0031056 k( 16) = ( 0.1666667 -0.1077885 -0.0746283), wk = 0.0031056 k( 17) = ( 0.1777778 -0.1149744 -0.0796035), wk = 0.0031056 k( 18) = ( 0.1888889 -0.1221603 -0.0845787), wk = 0.0031056 k( 19) = ( 0.2000000 -0.1293462 -0.0895539), wk = 0.0031056 k( 20) = ( 0.2111111 -0.1365321 -0.0945291), wk = 0.0031056 k( 21) = ( 0.2222222 -0.1437180 -0.0995044), wk = 0.0031056 k( 22) = ( 0.2333333 -0.1509039 -0.1044796), wk = 0.0031056 k( 23) = ( 0.2444444 -0.1580898 -0.1094548), wk = 0.0031056 k( 24) = ( 0.2555556 -0.1652757 -0.1144300), wk = 0.0031056 k( 25) = ( 0.2666667 -0.1724616 -0.1194052), wk = 0.0031056 k( 26) = ( 0.2777778 -0.1796475 -0.1243804), wk = 0.0031056 k( 27) = ( 0.2888889 -0.1868334 -0.1293557), wk = 0.0031056 k( 28) = ( 0.3000000 -0.1940193 -0.1343309), wk = 0.0031056 k( 29) = ( 0.3111111 -0.2012052 -0.1393061), wk = 0.0031056 k( 30) = ( 0.3222222 -0.2083911 -0.1442813), wk = 0.0031056 k( 31) = ( 0.3333333 -0.2155770 -0.1492565), wk = 0.0031056 k( 32) = ( 0.3444444 -0.2227629 -0.1542317), wk = 0.0031056 k( 33) = ( 0.3555556 -0.2299488 -0.1592070), wk = 0.0031056 k( 34) = ( 0.3666667 -0.2371347 -0.1641822), wk = 0.0031056 k( 35) = ( 0.3777778 -0.2443206 -0.1691574), wk = 0.0031056 k( 36) = ( 0.3888889 -0.2515065 -0.1741326), wk = 0.0031056 k( 37) = ( 0.4000000 -0.2586924 -0.1791078), wk = 0.0031056 k( 38) = ( 0.4111111 -0.2658783 -0.1840831), wk = 0.0031056 k( 39) = ( 0.4222222 -0.2730642 -0.1890583), wk = 0.0031056 k( 40) = ( 0.4333333 -0.2802501 -0.1940335), wk = 0.0031056 k( 41) = ( 0.4444444 -0.2874360 -0.1990087), wk = 0.0031056 k( 42) = ( 0.4555556 -0.2946219 -0.2039839), wk = 0.0031056 k( 43) = ( 0.4666667 -0.3018078 -0.2089591), wk = 0.0031056 k( 44) = ( 0.4777778 -0.3089937 -0.2139344), wk = 0.0031056 k( 45) = ( 0.4888889 -0.3161796 -0.2189096), wk = 0.0031056 k( 46) = ( 0.5000000 -0.3233655 -0.2238848), wk = 0.0031056 k( 47) = ( 0.5000000 -0.3233655 -0.2238848), wk = 0.0031056 k( 48) = ( 0.5000000 -0.3152101 -0.2356639), wk = 0.0031056 k( 49) = ( 0.5000000 -0.3070548 -0.2474429), wk = 0.0031056 k( 50) = ( 0.5000000 -0.2988995 -0.2592220), wk = 0.0031056 k( 51) = ( 0.5000000 -0.2907441 -0.2710011), wk = 0.0031056 k( 52) = ( 0.5000000 -0.2825888 -0.2827801), wk = 0.0031056 k( 53) = ( 0.5000000 -0.2744335 -0.2945592), wk = 0.0031056 k( 54) = ( 0.5000000 -0.2662781 -0.3063383), wk = 0.0031056 k( 55) = ( 0.5000000 -0.2581228 -0.3181173), wk = 0.0031056 k( 56) = ( 0.5000000 -0.2499675 -0.3298964), wk = 0.0031056 k( 57) = ( 0.5000000 -0.2418121 -0.3416755), wk = 0.0031056 k( 58) = ( 0.5000000 -0.2336568 -0.3534545), wk = 0.0031056 k( 59) = ( 0.5000000 -0.2255014 -0.3652336), wk = 0.0031056 k( 60) = ( 0.5000000 -0.2173461 -0.3770127), wk = 0.0031056 k( 61) = ( 0.5000000 -0.2091908 -0.3887918), wk = 0.0031056 k( 62) = ( 0.5000000 -0.2010354 -0.4005708), wk = 0.0031056 k( 63) = ( 0.5000000 -0.1928801 -0.4123499), wk = 0.0031056 k( 64) = ( 0.5000000 -0.1847248 -0.4241290), wk = 0.0031056 k( 65) = ( 0.5000000 -0.1765694 -0.4359080), wk = 0.0031056 k( 66) = ( 0.5000000 -0.1684141 -0.4476871), wk = 0.0031056 k( 67) = ( 0.5000000 -0.1602587 -0.4594662), wk = 0.0031056 k( 68) = ( 0.5000000 -0.1521034 -0.4712452), wk = 0.0031056 k( 69) = ( 0.5000000 -0.1439481 -0.4830243), wk = 0.0031056 k( 70) = ( 0.5000000 -0.1357927 -0.4948034), wk = 0.0031056 k( 71) = ( 0.5000000 -0.1276374 -0.5065825), wk = 0.0031056 k( 72) = ( 0.5000000 -0.1194821 -0.5183615), wk = 0.0031056 k( 73) = ( 0.5000000 -0.1113267 -0.5301406), wk = 0.0031056 k( 74) = ( 0.5000000 -0.1031714 -0.5419197), wk = 0.0031056 k( 75) = ( 0.5000000 -0.0950160 -0.5536987), wk = 0.0031056 k( 76) = ( 0.5000000 -0.0868607 -0.5654778), wk = 0.0031056 k( 77) = ( 0.5000000 -0.0787054 -0.5772569), wk = 0.0031056 k( 78) = ( 0.5000000 -0.0705500 -0.5890359), wk = 0.0031056 k( 79) = ( 0.5000000 -0.0623947 -0.6008150), wk = 0.0031056 k( 80) = ( 0.5000000 -0.0542394 -0.6125941), wk = 0.0031056 k( 81) = ( 0.5000000 -0.0460840 -0.6243731), wk = 0.0031056 k( 82) = ( 0.5000000 -0.0379287 -0.6361522), wk = 0.0031056 k( 83) = ( 0.7603199 0.1037313 -0.2593870), wk = 0.0031056 k( 84) = ( 0.7534694 0.1081618 -0.2476036), wk = 0.0031056 k( 85) = ( 0.7466189 0.1125922 -0.2358201), wk = 0.0031056 k( 86) = ( 0.7397684 0.1170227 -0.2240367), wk = 0.0031056 k( 87) = ( 0.7329178 0.1214531 -0.2122533), wk = 0.0031056 k( 88) = ( 0.7260673 0.1258836 -0.2004699), wk = 0.0031056 k( 89) = ( 0.7192168 0.1303140 -0.1886865), wk = 0.0031056 k( 90) = ( 0.7123663 0.1347445 -0.1769031), wk = 0.0031056 k( 91) = ( 0.7055157 0.1391749 -0.1651197), wk = 0.0031056 k( 92) = ( 0.6986652 0.1436054 -0.1533363), wk = 0.0031056 k( 93) = ( 0.6918147 0.1480358 -0.1415529), wk = 0.0031056 k( 94) = ( 0.6849642 0.1524663 -0.1297695), wk = 0.0031056 k( 95) = ( 0.6781137 0.1568967 -0.1179860), wk = 0.0031056 k( 96) = ( 0.6712631 0.1613272 -0.1062026), wk = 0.0031056 k( 97) = ( 0.6644126 0.1657576 -0.0944192), wk = 0.0031056 k( 98) = ( 0.6575621 0.1701880 -0.0826358), wk = 0.0031056 k( 99) = ( 0.6507116 0.1746185 -0.0708524), wk = 0.0031056 k( 100) = ( 0.6438610 0.1790489 -0.0590690), wk = 0.0031056 k( 101) = ( 0.6370105 0.1834794 -0.0472856), wk = 0.0031056 k( 102) = ( 0.6301600 0.1879098 -0.0355022), wk = 0.0031056 k( 103) = ( 0.6233095 0.1923403 -0.0237188), wk = 0.0031056 k( 104) = ( 0.6164589 0.1967707 -0.0119354), wk = 0.0031056 k( 105) = ( 0.6096084 0.2012012 -0.0001519), wk = 0.0031056 k( 106) = ( 0.6027579 0.2056316 0.0116315), wk = 0.0031056 k( 107) = ( 0.5959073 0.2100621 0.0234149), wk = 0.0031056 k( 108) = ( 0.5890568 0.2144925 0.0351983), wk = 0.0031056 k( 109) = ( 0.5822063 0.2189230 0.0469817), wk = 0.0031056 k( 110) = ( 0.5753558 0.2233534 0.0587651), wk = 0.0031056 k( 111) = ( 0.5685052 0.2277839 0.0705485), wk = 0.0031056 k( 112) = ( 0.5616547 0.2322143 0.0823319), wk = 0.0031056 k( 113) = ( 0.5548042 0.2366447 0.0941153), wk = 0.0031056 k( 114) = ( 0.5479537 0.2410752 0.1058987), wk = 0.0031056 k( 115) = ( 0.5411031 0.2455056 0.1176822), wk = 0.0031056 k( 116) = ( 0.5342526 0.2499361 0.1294656), wk = 0.0031056 k( 117) = ( 0.5274021 0.2543665 0.1412490), wk = 0.0031056 k( 118) = ( 0.5205516 0.2587970 0.1530324), wk = 0.0031056 k( 119) = ( 0.5137010 0.2632274 0.1648158), wk = 0.0031056 k( 120) = ( 0.5068505 0.2676579 0.1765992), wk = 0.0031056 k( 121) = ( 0.5000000 0.2720883 0.1883826), wk = 0.0031056 k( 122) = ( 0.5000000 0.2720883 0.1883826), wk = 0.0031056 k( 123) = ( 0.4880952 0.2656100 0.1838973), wk = 0.0031056 k( 124) = ( 0.4761905 0.2591317 0.1794120), wk = 0.0031056 k( 125) = ( 0.4642857 0.2526534 0.1749267), wk = 0.0031056 k( 126) = ( 0.4523810 0.2461751 0.1704414), wk = 0.0031056 k( 127) = ( 0.4404762 0.2396969 0.1659561), wk = 0.0031056 k( 128) = ( 0.4285714 0.2332186 0.1614708), wk = 0.0031056 k( 129) = ( 0.4166667 0.2267403 0.1569855), wk = 0.0031056 k( 130) = ( 0.4047619 0.2202620 0.1525002), wk = 0.0031056 k( 131) = ( 0.3928571 0.2137837 0.1480149), wk = 0.0031056 k( 132) = ( 0.3809524 0.2073054 0.1435296), wk = 0.0031056 k( 133) = ( 0.3690476 0.2008271 0.1390443), wk = 0.0031056 k( 134) = ( 0.3571429 0.1943488 0.1345590), wk = 0.0031056 k( 135) = ( 0.3452381 0.1878705 0.1300737), wk = 0.0031056 k( 136) = ( 0.3333333 0.1813922 0.1255884), wk = 0.0031056 k( 137) = ( 0.3214286 0.1749139 0.1211031), wk = 0.0031056 k( 138) = ( 0.3095238 0.1684356 0.1166178), wk = 0.0031056 k( 139) = ( 0.2976190 0.1619573 0.1121325), wk = 0.0031056 k( 140) = ( 0.2857143 0.1554790 0.1076472), wk = 0.0031056 k( 141) = ( 0.2738095 0.1490007 0.1031619), wk = 0.0031056 k( 142) = ( 0.2619048 0.1425225 0.0986766), wk = 0.0031056 k( 143) = ( 0.2500000 0.1360442 0.0941913), wk = 0.0031056 k( 144) = ( 0.2380952 0.1295659 0.0897060), wk = 0.0031056 k( 145) = ( 0.2261905 0.1230876 0.0852207), wk = 0.0031056 k( 146) = ( 0.2142857 0.1166093 0.0807354), wk = 0.0031056 k( 147) = ( 0.2023810 0.1101310 0.0762501), wk = 0.0031056 k( 148) = ( 0.1904762 0.1036527 0.0717648), wk = 0.0031056 k( 149) = ( 0.1785714 0.0971744 0.0672795), wk = 0.0031056 k( 150) = ( 0.1666667 0.0906961 0.0627942), wk = 0.0031056 k( 151) = ( 0.1547619 0.0842178 0.0583089), wk = 0.0031056 k( 152) = ( 0.1428571 0.0777395 0.0538236), wk = 0.0031056 k( 153) = ( 0.1309524 0.0712612 0.0493383), wk = 0.0031056 k( 154) = ( 0.1190476 0.0647829 0.0448530), wk = 0.0031056 k( 155) = ( 0.1071429 0.0583046 0.0403677), wk = 0.0031056 k( 156) = ( 0.0952381 0.0518263 0.0358824), wk = 0.0031056 k( 157) = ( 0.0833333 0.0453481 0.0313971), wk = 0.0031056 k( 158) = ( 0.0714286 0.0388698 0.0269118), wk = 0.0031056 k( 159) = ( 0.0595238 0.0323915 0.0224265), wk = 0.0031056 k( 160) = ( 0.0476191 0.0259132 0.0179412), wk = 0.0031056 k( 161) = ( 0.0357143 0.0194349 0.0134559), wk = 0.0031056 k( 162) = ( 0.0238095 0.0129566 0.0089706), wk = 0.0031056 k( 163) = ( 0.0119048 0.0064783 0.0044853), wk = 0.0031056 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 166) = ( 0.0068489 -0.0044294 -0.0117806), wk = 0.0031056 k( 167) = ( 0.0136978 -0.0088588 -0.0235612), wk = 0.0031056 k( 168) = ( 0.0205467 -0.0132882 -0.0353418), wk = 0.0031056 k( 169) = ( 0.0273956 -0.0177176 -0.0471224), wk = 0.0031056 k( 170) = ( 0.0342445 -0.0221469 -0.0589030), wk = 0.0031056 k( 171) = ( 0.0410933 -0.0265763 -0.0706836), wk = 0.0031056 k( 172) = ( 0.0479422 -0.0310057 -0.0824642), wk = 0.0031056 k( 173) = ( 0.0547911 -0.0354351 -0.0942448), wk = 0.0031056 k( 174) = ( 0.0616400 -0.0398645 -0.1060254), wk = 0.0031056 k( 175) = ( 0.0684889 -0.0442939 -0.1178060), wk = 0.0031056 k( 176) = ( 0.0753378 -0.0487233 -0.1295866), wk = 0.0031056 k( 177) = ( 0.0821867 -0.0531527 -0.1413672), wk = 0.0031056 k( 178) = ( 0.0890356 -0.0575821 -0.1531478), wk = 0.0031056 k( 179) = ( 0.0958844 -0.0620114 -0.1649284), wk = 0.0031056 k( 180) = ( 0.1027333 -0.0664408 -0.1767089), wk = 0.0031056 k( 181) = ( 0.1095822 -0.0708702 -0.1884895), wk = 0.0031056 k( 182) = ( 0.1164311 -0.0752996 -0.2002701), wk = 0.0031056 k( 183) = ( 0.1232800 -0.0797290 -0.2120507), wk = 0.0031056 k( 184) = ( 0.1301289 -0.0841584 -0.2238313), wk = 0.0031056 k( 185) = ( 0.1369778 -0.0885878 -0.2356119), wk = 0.0031056 k( 186) = ( 0.1438267 -0.0930172 -0.2473925), wk = 0.0031056 k( 187) = ( 0.1506756 -0.0974466 -0.2591731), wk = 0.0031056 k( 188) = ( 0.1575245 -0.1018759 -0.2709537), wk = 0.0031056 k( 189) = ( 0.1643733 -0.1063053 -0.2827343), wk = 0.0031056 k( 190) = ( 0.1712222 -0.1107347 -0.2945149), wk = 0.0031056 k( 191) = ( 0.1780711 -0.1151641 -0.3062955), wk = 0.0031056 k( 192) = ( 0.1849200 -0.1195935 -0.3180761), wk = 0.0031056 k( 193) = ( 0.1917689 -0.1240229 -0.3298567), wk = 0.0031056 k( 194) = ( 0.1986178 -0.1284523 -0.3416373), wk = 0.0031056 k( 195) = ( 0.2054667 -0.1328817 -0.3534179), wk = 0.0031056 k( 196) = ( 0.2123156 -0.1373111 -0.3651985), wk = 0.0031056 k( 197) = ( 0.2191645 -0.1417404 -0.3769791), wk = 0.0031056 k( 198) = ( 0.2260134 -0.1461698 -0.3887597), wk = 0.0031056 k( 199) = ( 0.2328622 -0.1505992 -0.4005403), wk = 0.0031056 k( 200) = ( 0.2397111 -0.1550286 -0.4123209), wk = 0.0031056 k( 201) = ( 0.2465600 -0.1594580 -0.4241015), wk = 0.0031056 k( 202) = ( 0.2534089 -0.1638874 -0.4358821), wk = 0.0031056 k( 203) = ( 0.2602578 -0.1683168 -0.4476627), wk = 0.0031056 k( 204) = ( 0.2671067 -0.1727462 -0.4594433), wk = 0.0031056 k( 205) = ( 0.2739556 -0.1771756 -0.4712239), wk = 0.0031056 k( 206) = ( 0.2808045 -0.1816049 -0.4830045), wk = 0.0031056 k( 207) = ( 0.2876533 -0.1860343 -0.4947851), wk = 0.0031056 k( 208) = ( 0.2945022 -0.1904637 -0.5065657), wk = 0.0031056 k( 209) = ( 0.3013511 -0.1948931 -0.5183462), wk = 0.0031056 k( 210) = ( 0.3082000 -0.1993225 -0.5301268), wk = 0.0031056 k( 211) = ( 0.3150489 -0.2037519 -0.5419074), wk = 0.0031056 k( 212) = ( 0.3218978 -0.2081813 -0.5536880), wk = 0.0031056 k( 213) = ( 0.3287467 -0.2126107 -0.5654686), wk = 0.0031056 k( 214) = ( 0.3355956 -0.2170401 -0.5772492), wk = 0.0031056 k( 215) = ( 0.3424445 -0.2214694 -0.5890298), wk = 0.0031056 k( 216) = ( 0.3492934 -0.2258988 -0.6008104), wk = 0.0031056 k( 217) = ( 0.3561422 -0.2303282 -0.6125910), wk = 0.0031056 k( 218) = ( 0.3629911 -0.2347576 -0.6243716), wk = 0.0031056 k( 219) = ( 0.3698400 -0.2391870 -0.6361522), wk = 0.0031056 k( 220) = ( 0.6301600 0.0329013 -0.4477696), wk = 0.0031056 k( 221) = ( 0.6233095 0.0454901 -0.4477696), wk = 0.0031056 k( 222) = ( 0.6164589 0.0580789 -0.4477696), wk = 0.0031056 k( 223) = ( 0.6096084 0.0706677 -0.4477696), wk = 0.0031056 k( 224) = ( 0.6027579 0.0832565 -0.4477696), wk = 0.0031056 k( 225) = ( 0.5959073 0.0958453 -0.4477696), wk = 0.0031056 k( 226) = ( 0.5890568 0.1084341 -0.4477696), wk = 0.0031056 k( 227) = ( 0.5822063 0.1210229 -0.4477696), wk = 0.0031056 k( 228) = ( 0.5753558 0.1336116 -0.4477696), wk = 0.0031056 k( 229) = ( 0.5685052 0.1462004 -0.4477696), wk = 0.0031056 k( 230) = ( 0.5616547 0.1587892 -0.4477696), wk = 0.0031056 k( 231) = ( 0.5548042 0.1713780 -0.4477696), wk = 0.0031056 k( 232) = ( 0.5479537 0.1839668 -0.4477696), wk = 0.0031056 k( 233) = ( 0.5411031 0.1965556 -0.4477696), wk = 0.0031056 k( 234) = ( 0.5342526 0.2091444 -0.4477696), wk = 0.0031056 k( 235) = ( 0.5274021 0.2217332 -0.4477696), wk = 0.0031056 k( 236) = ( 0.5205516 0.2343219 -0.4477696), wk = 0.0031056 k( 237) = ( 0.5137010 0.2469107 -0.4477696), wk = 0.0031056 k( 238) = ( 0.5068505 0.2594995 -0.4477696), wk = 0.0031056 k( 239) = ( 0.5000000 0.2720883 -0.4477696), wk = 0.0031056 k( 240) = ( 0.5000000 0.2720883 -0.4477696), wk = 0.0031056 k( 241) = ( 0.5076565 0.2762548 -0.4366883), wk = 0.0031056 k( 242) = ( 0.5153129 0.2804213 -0.4256069), wk = 0.0031056 k( 243) = ( 0.5229694 0.2845877 -0.4145256), wk = 0.0031056 k( 244) = ( 0.5306259 0.2887542 -0.4034443), wk = 0.0031056 k( 245) = ( 0.5382824 0.2929207 -0.3923629), wk = 0.0031056 k( 246) = ( 0.5459388 0.2970872 -0.3812816), wk = 0.0031056 k( 247) = ( 0.5535953 0.3012536 -0.3702003), wk = 0.0031056 k( 248) = ( 0.5612518 0.3054201 -0.3591189), wk = 0.0031056 k( 249) = ( 0.5689082 0.3095866 -0.3480376), wk = 0.0031056 k( 250) = ( 0.5765647 0.3137530 -0.3369563), wk = 0.0031056 k( 251) = ( 0.5842212 0.3179195 -0.3258749), wk = 0.0031056 k( 252) = ( 0.5918776 0.3220860 -0.3147936), wk = 0.0031056 k( 253) = ( 0.5995341 0.3262525 -0.3037123), wk = 0.0031056 k( 254) = ( 0.6071906 0.3304189 -0.2926310), wk = 0.0031056 k( 255) = ( 0.6148470 0.3345854 -0.2815496), wk = 0.0031056 k( 256) = ( 0.6225035 0.3387519 -0.2704683), wk = 0.0031056 k( 257) = ( 0.6301600 0.3429183 -0.2593870), wk = 0.0031056 k( 258) = ( 0.6301600 0.3429183 -0.2593870), wk = 0.0031056 k( 259) = ( 0.6262157 0.3407720 -0.2458182), wk = 0.0031056 k( 260) = ( 0.6222715 0.3386256 -0.2322494), wk = 0.0031056 k( 261) = ( 0.6183272 0.3364792 -0.2186806), wk = 0.0031056 k( 262) = ( 0.6143830 0.3343329 -0.2051119), wk = 0.0031056 k( 263) = ( 0.6104388 0.3321865 -0.1915431), wk = 0.0031056 k( 264) = ( 0.6064945 0.3300402 -0.1779743), wk = 0.0031056 k( 265) = ( 0.6025503 0.3278938 -0.1644055), wk = 0.0031056 k( 266) = ( 0.5986060 0.3257474 -0.1508368), wk = 0.0031056 k( 267) = ( 0.5946618 0.3236011 -0.1372680), wk = 0.0031056 k( 268) = ( 0.5907176 0.3214547 -0.1236992), wk = 0.0031056 k( 269) = ( 0.5867733 0.3193083 -0.1101304), wk = 0.0031056 k( 270) = ( 0.5828291 0.3171620 -0.0965617), wk = 0.0031056 k( 271) = ( 0.5788848 0.3150156 -0.0829929), wk = 0.0031056 k( 272) = ( 0.5749406 0.3128692 -0.0694241), wk = 0.0031056 k( 273) = ( 0.5709964 0.3107229 -0.0558553), wk = 0.0031056 k( 274) = ( 0.5670521 0.3085765 -0.0422866), wk = 0.0031056 k( 275) = ( 0.5631079 0.3064302 -0.0287178), wk = 0.0031056 k( 276) = ( 0.5591636 0.3042838 -0.0151490), wk = 0.0031056 k( 277) = ( 0.5552194 0.3021374 -0.0015802), wk = 0.0031056 k( 278) = ( 0.5512751 0.2999911 0.0119885), wk = 0.0031056 k( 279) = ( 0.5473309 0.2978447 0.0255573), wk = 0.0031056 k( 280) = ( 0.5433867 0.2956983 0.0391261), wk = 0.0031056 k( 281) = ( 0.5394424 0.2935520 0.0526949), wk = 0.0031056 k( 282) = ( 0.5354982 0.2914056 0.0662636), wk = 0.0031056 k( 283) = ( 0.5315539 0.2892592 0.0798324), wk = 0.0031056 k( 284) = ( 0.5276097 0.2871129 0.0934012), wk = 0.0031056 k( 285) = ( 0.5236654 0.2849665 0.1069700), wk = 0.0031056 k( 286) = ( 0.5197212 0.2828201 0.1205387), wk = 0.0031056 k( 287) = ( 0.5157770 0.2806738 0.1341075), wk = 0.0031056 k( 288) = ( 0.5118327 0.2785274 0.1476763), wk = 0.0031056 k( 289) = ( 0.5078885 0.2763810 0.1612451), wk = 0.0031056 k( 290) = ( 0.5039442 0.2742347 0.1748139), wk = 0.0031056 k( 291) = ( 0.5000000 0.2720883 0.1883826), wk = 0.0031056 k( 292) = ( 0.5000000 -0.3233655 -0.2238848), wk = 0.0031056 k( 293) = ( 0.5086773 -0.3142959 -0.2176054), wk = 0.0031056 k( 294) = ( 0.5173547 -0.3052263 -0.2113260), wk = 0.0031056 k( 295) = ( 0.5260320 -0.2961567 -0.2050465), wk = 0.0031056 k( 296) = ( 0.5347093 -0.2870870 -0.1987671), wk = 0.0031056 k( 297) = ( 0.5433867 -0.2780174 -0.1924877), wk = 0.0031056 k( 298) = ( 0.5520640 -0.2689478 -0.1862083), wk = 0.0031056 k( 299) = ( 0.5607413 -0.2598782 -0.1799288), wk = 0.0031056 k( 300) = ( 0.5694187 -0.2508086 -0.1736494), wk = 0.0031056 k( 301) = ( 0.5780960 -0.2417390 -0.1673700), wk = 0.0031056 k( 302) = ( 0.5867733 -0.2326694 -0.1610906), wk = 0.0031056 k( 303) = ( 0.5954506 -0.2235998 -0.1548112), wk = 0.0031056 k( 304) = ( 0.6041280 -0.2145302 -0.1485317), wk = 0.0031056 k( 305) = ( 0.6128053 -0.2054605 -0.1422523), wk = 0.0031056 k( 306) = ( 0.6214827 -0.1963909 -0.1359729), wk = 0.0031056 k( 307) = ( 0.6301600 -0.1873213 -0.1296935), wk = 0.0031056 k( 308) = ( 0.6388373 -0.1782517 -0.1234141), wk = 0.0031056 k( 309) = ( 0.6475146 -0.1691821 -0.1171346), wk = 0.0031056 k( 310) = ( 0.6561920 -0.1601125 -0.1108552), wk = 0.0031056 k( 311) = ( 0.6648693 -0.1510429 -0.1045758), wk = 0.0031056 k( 312) = ( 0.6735466 -0.1419733 -0.0982964), wk = 0.0031056 k( 313) = ( 0.6822240 -0.1329037 -0.0920170), wk = 0.0031056 k( 314) = ( 0.6909013 -0.1238340 -0.0857375), wk = 0.0031056 k( 315) = ( 0.6995786 -0.1147644 -0.0794581), wk = 0.0031056 k( 316) = ( 0.7082560 -0.1056948 -0.0731787), wk = 0.0031056 k( 317) = ( 0.7169333 -0.0966252 -0.0668993), wk = 0.0031056 k( 318) = ( 0.7256106 -0.0875556 -0.0606199), wk = 0.0031056 k( 319) = ( 0.7342880 -0.0784860 -0.0543404), wk = 0.0031056 k( 320) = ( 0.7429653 -0.0694164 -0.0480610), wk = 0.0031056 k( 321) = ( 0.7516426 -0.0603468 -0.0417816), wk = 0.0031056 k( 322) = ( 0.7603199 -0.0512772 -0.0355022), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0111111 -0.0000000 -0.0000000), wk = 0.0031056 k( 3) = ( 0.0222222 -0.0000000 -0.0000000), wk = 0.0031056 k( 4) = ( 0.0333333 0.0000000 -0.0000000), wk = 0.0031056 k( 5) = ( 0.0444444 -0.0000000 -0.0000000), wk = 0.0031056 k( 6) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0031056 k( 7) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0031056 k( 8) = ( 0.0777778 -0.0000000 0.0000000), wk = 0.0031056 k( 9) = ( 0.0888889 -0.0000000 -0.0000000), wk = 0.0031056 k( 10) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0031056 k( 11) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0031056 k( 12) = ( 0.1222222 -0.0000000 0.0000000), wk = 0.0031056 k( 13) = ( 0.1333333 -0.0000000 -0.0000000), wk = 0.0031056 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0031056 k( 15) = ( 0.1555556 -0.0000000 0.0000000), wk = 0.0031056 k( 16) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031056 k( 17) = ( 0.1777778 -0.0000000 -0.0000000), wk = 0.0031056 k( 18) = ( 0.1888889 -0.0000000 -0.0000000), wk = 0.0031056 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0031056 k( 20) = ( 0.2111111 -0.0000000 -0.0000000), wk = 0.0031056 k( 21) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0031056 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0031056 k( 23) = ( 0.2444444 -0.0000000 0.0000000), wk = 0.0031056 k( 24) = ( 0.2555556 -0.0000000 -0.0000000), wk = 0.0031056 k( 25) = ( 0.2666667 -0.0000000 0.0000000), wk = 0.0031056 k( 26) = ( 0.2777778 -0.0000000 -0.0000000), wk = 0.0031056 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0031056 k( 28) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0031056 k( 29) = ( 0.3111111 0.0000000 -0.0000000), wk = 0.0031056 k( 30) = ( 0.3222222 -0.0000000 0.0000000), wk = 0.0031056 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0031056 k( 32) = ( 0.3444444 -0.0000000 -0.0000000), wk = 0.0031056 k( 33) = ( 0.3555556 -0.0000000 -0.0000000), wk = 0.0031056 k( 34) = ( 0.3666667 0.0000000 -0.0000000), wk = 0.0031056 k( 35) = ( 0.3777778 -0.0000000 -0.0000000), wk = 0.0031056 k( 36) = ( 0.3888889 -0.0000000 0.0000000), wk = 0.0031056 k( 37) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0031056 k( 38) = ( 0.4111111 -0.0000000 -0.0000000), wk = 0.0031056 k( 39) = ( 0.4222222 -0.0000000 -0.0000000), wk = 0.0031056 k( 40) = ( 0.4333333 -0.0000000 0.0000000), wk = 0.0031056 k( 41) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0031056 k( 42) = ( 0.4555556 -0.0000000 -0.0000000), wk = 0.0031056 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0031056 k( 44) = ( 0.4777778 -0.0000000 -0.0000000), wk = 0.0031056 k( 45) = ( 0.4888889 -0.0000000 0.0000000), wk = 0.0031056 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031056 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031056 k( 48) = ( 0.5000000 0.0068480 -0.0068480), wk = 0.0031056 k( 49) = ( 0.5000000 0.0136960 -0.0136960), wk = 0.0031056 k( 50) = ( 0.5000000 0.0205440 -0.0205440), wk = 0.0031056 k( 51) = ( 0.5000000 0.0273920 -0.0273920), wk = 0.0031056 k( 52) = ( 0.5000000 0.0342400 -0.0342400), wk = 0.0031056 k( 53) = ( 0.5000000 0.0410880 -0.0410880), wk = 0.0031056 k( 54) = ( 0.5000000 0.0479360 -0.0479360), wk = 0.0031056 k( 55) = ( 0.5000000 0.0547840 -0.0547840), wk = 0.0031056 k( 56) = ( 0.5000000 0.0616320 -0.0616320), wk = 0.0031056 k( 57) = ( 0.5000000 0.0684800 -0.0684800), wk = 0.0031056 k( 58) = ( 0.5000000 0.0753280 -0.0753280), wk = 0.0031056 k( 59) = ( 0.5000000 0.0821760 -0.0821760), wk = 0.0031056 k( 60) = ( 0.5000000 0.0890240 -0.0890240), wk = 0.0031056 k( 61) = ( 0.5000000 0.0958720 -0.0958720), wk = 0.0031056 k( 62) = ( 0.5000000 0.1027200 -0.1027200), wk = 0.0031056 k( 63) = ( 0.5000000 0.1095680 -0.1095680), wk = 0.0031056 k( 64) = ( 0.5000000 0.1164160 -0.1164160), wk = 0.0031056 k( 65) = ( 0.5000000 0.1232640 -0.1232640), wk = 0.0031056 k( 66) = ( 0.5000000 0.1301120 -0.1301120), wk = 0.0031056 k( 67) = ( 0.5000000 0.1369600 -0.1369600), wk = 0.0031056 k( 68) = ( 0.5000000 0.1438080 -0.1438080), wk = 0.0031056 k( 69) = ( 0.5000000 0.1506560 -0.1506560), wk = 0.0031056 k( 70) = ( 0.5000000 0.1575040 -0.1575040), wk = 0.0031056 k( 71) = ( 0.5000000 0.1643520 -0.1643520), wk = 0.0031056 k( 72) = ( 0.5000000 0.1712000 -0.1712000), wk = 0.0031056 k( 73) = ( 0.5000000 0.1780480 -0.1780480), wk = 0.0031056 k( 74) = ( 0.5000000 0.1848960 -0.1848960), wk = 0.0031056 k( 75) = ( 0.5000000 0.1917440 -0.1917440), wk = 0.0031056 k( 76) = ( 0.5000000 0.1985920 -0.1985920), wk = 0.0031056 k( 77) = ( 0.5000000 0.2054400 -0.2054400), wk = 0.0031056 k( 78) = ( 0.5000000 0.2122880 -0.2122880), wk = 0.0031056 k( 79) = ( 0.5000000 0.2191360 -0.2191360), wk = 0.0031056 k( 80) = ( 0.5000000 0.2259840 -0.2259840), wk = 0.0031056 k( 81) = ( 0.5000000 0.2328320 -0.2328320), wk = 0.0031056 k( 82) = ( 0.5000000 0.2396801 -0.2396801), wk = 0.0031056 k( 83) = ( 0.7603199 0.5000000 0.2396801), wk = 0.0031056 k( 84) = ( 0.7534694 0.5000000 0.2465306), wk = 0.0031056 k( 85) = ( 0.7466189 0.5000000 0.2533811), wk = 0.0031056 k( 86) = ( 0.7397684 0.5000000 0.2602316), wk = 0.0031056 k( 87) = ( 0.7329178 0.5000000 0.2670822), wk = 0.0031056 k( 88) = ( 0.7260673 0.5000000 0.2739327), wk = 0.0031056 k( 89) = ( 0.7192168 0.5000000 0.2807832), wk = 0.0031056 k( 90) = ( 0.7123663 0.5000000 0.2876337), wk = 0.0031056 k( 91) = ( 0.7055157 0.5000000 0.2944843), wk = 0.0031056 k( 92) = ( 0.6986652 0.5000000 0.3013348), wk = 0.0031056 k( 93) = ( 0.6918147 0.5000000 0.3081853), wk = 0.0031056 k( 94) = ( 0.6849642 0.5000000 0.3150358), wk = 0.0031056 k( 95) = ( 0.6781137 0.5000000 0.3218864), wk = 0.0031056 k( 96) = ( 0.6712631 0.5000000 0.3287369), wk = 0.0031056 k( 97) = ( 0.6644126 0.5000000 0.3355874), wk = 0.0031056 k( 98) = ( 0.6575621 0.5000000 0.3424379), wk = 0.0031056 k( 99) = ( 0.6507116 0.5000000 0.3492884), wk = 0.0031056 k( 100) = ( 0.6438610 0.5000000 0.3561390), wk = 0.0031056 k( 101) = ( 0.6370105 0.5000000 0.3629895), wk = 0.0031056 k( 102) = ( 0.6301600 0.5000000 0.3698400), wk = 0.0031056 k( 103) = ( 0.6233095 0.5000000 0.3766906), wk = 0.0031056 k( 104) = ( 0.6164589 0.5000000 0.3835411), wk = 0.0031056 k( 105) = ( 0.6096084 0.5000000 0.3903916), wk = 0.0031056 k( 106) = ( 0.6027579 0.5000000 0.3972421), wk = 0.0031056 k( 107) = ( 0.5959073 0.5000000 0.4040927), wk = 0.0031056 k( 108) = ( 0.5890568 0.5000000 0.4109432), wk = 0.0031056 k( 109) = ( 0.5822063 0.5000000 0.4177937), wk = 0.0031056 k( 110) = ( 0.5753558 0.5000000 0.4246442), wk = 0.0031056 k( 111) = ( 0.5685052 0.5000000 0.4314948), wk = 0.0031056 k( 112) = ( 0.5616547 0.5000000 0.4383453), wk = 0.0031056 k( 113) = ( 0.5548042 0.5000000 0.4451958), wk = 0.0031056 k( 114) = ( 0.5479537 0.5000000 0.4520463), wk = 0.0031056 k( 115) = ( 0.5411031 0.5000000 0.4588969), wk = 0.0031056 k( 116) = ( 0.5342526 0.5000000 0.4657474), wk = 0.0031056 k( 117) = ( 0.5274021 0.5000000 0.4725979), wk = 0.0031056 k( 118) = ( 0.5205516 0.5000000 0.4794484), wk = 0.0031056 k( 119) = ( 0.5137010 0.5000000 0.4862990), wk = 0.0031056 k( 120) = ( 0.5068505 0.5000000 0.4931495), wk = 0.0031056 k( 121) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 122) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 123) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0031056 k( 124) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0031056 k( 125) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031056 k( 126) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0031056 k( 127) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0031056 k( 128) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031056 k( 129) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 130) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0031056 k( 131) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031056 k( 132) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0031056 k( 133) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0031056 k( 134) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031056 k( 135) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0031056 k( 136) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 137) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031056 k( 138) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0031056 k( 139) = ( 0.2976190 0.2976191 0.2976191), wk = 0.0031056 k( 140) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031056 k( 141) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0031056 k( 142) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0031056 k( 143) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 144) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0031056 k( 145) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0031056 k( 146) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031056 k( 147) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0031056 k( 148) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0031056 k( 149) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031056 k( 150) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 151) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0031056 k( 152) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031056 k( 153) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0031056 k( 154) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0031056 k( 155) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031056 k( 156) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0031056 k( 157) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 158) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031056 k( 159) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0031056 k( 160) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0031056 k( 161) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031056 k( 162) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0031056 k( 163) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0031056 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 166) = ( 0.0068489 -0.0000000 -0.0068489), wk = 0.0031056 k( 167) = ( 0.0136978 -0.0000000 -0.0136978), wk = 0.0031056 k( 168) = ( 0.0205467 -0.0000000 -0.0205467), wk = 0.0031056 k( 169) = ( 0.0273956 -0.0000000 -0.0273956), wk = 0.0031056 k( 170) = ( 0.0342445 0.0000000 -0.0342445), wk = 0.0031056 k( 171) = ( 0.0410933 -0.0000000 -0.0410933), wk = 0.0031056 k( 172) = ( 0.0479422 -0.0000000 -0.0479422), wk = 0.0031056 k( 173) = ( 0.0547911 -0.0000000 -0.0547911), wk = 0.0031056 k( 174) = ( 0.0616400 -0.0000000 -0.0616400), wk = 0.0031056 k( 175) = ( 0.0684889 -0.0000000 -0.0684889), wk = 0.0031056 k( 176) = ( 0.0753378 -0.0000000 -0.0753378), wk = 0.0031056 k( 177) = ( 0.0821867 0.0000000 -0.0821867), wk = 0.0031056 k( 178) = ( 0.0890356 -0.0000000 -0.0890356), wk = 0.0031056 k( 179) = ( 0.0958844 -0.0000000 -0.0958844), wk = 0.0031056 k( 180) = ( 0.1027333 -0.0000000 -0.1027333), wk = 0.0031056 k( 181) = ( 0.1095822 -0.0000000 -0.1095822), wk = 0.0031056 k( 182) = ( 0.1164311 0.0000000 -0.1164311), wk = 0.0031056 k( 183) = ( 0.1232800 0.0000000 -0.1232800), wk = 0.0031056 k( 184) = ( 0.1301289 -0.0000000 -0.1301289), wk = 0.0031056 k( 185) = ( 0.1369778 -0.0000000 -0.1369778), wk = 0.0031056 k( 186) = ( 0.1438267 0.0000000 -0.1438267), wk = 0.0031056 k( 187) = ( 0.1506756 -0.0000000 -0.1506756), wk = 0.0031056 k( 188) = ( 0.1575245 -0.0000000 -0.1575245), wk = 0.0031056 k( 189) = ( 0.1643733 0.0000000 -0.1643733), wk = 0.0031056 k( 190) = ( 0.1712222 -0.0000000 -0.1712222), wk = 0.0031056 k( 191) = ( 0.1780711 -0.0000000 -0.1780711), wk = 0.0031056 k( 192) = ( 0.1849200 -0.0000000 -0.1849200), wk = 0.0031056 k( 193) = ( 0.1917689 -0.0000000 -0.1917689), wk = 0.0031056 k( 194) = ( 0.1986178 -0.0000000 -0.1986178), wk = 0.0031056 k( 195) = ( 0.2054667 -0.0000000 -0.2054667), wk = 0.0031056 k( 196) = ( 0.2123156 -0.0000000 -0.2123156), wk = 0.0031056 k( 197) = ( 0.2191645 -0.0000000 -0.2191645), wk = 0.0031056 k( 198) = ( 0.2260134 0.0000000 -0.2260134), wk = 0.0031056 k( 199) = ( 0.2328622 0.0000000 -0.2328622), wk = 0.0031056 k( 200) = ( 0.2397111 -0.0000000 -0.2397111), wk = 0.0031056 k( 201) = ( 0.2465600 0.0000000 -0.2465600), wk = 0.0031056 k( 202) = ( 0.2534089 0.0000000 -0.2534089), wk = 0.0031056 k( 203) = ( 0.2602578 -0.0000000 -0.2602578), wk = 0.0031056 k( 204) = ( 0.2671067 -0.0000000 -0.2671067), wk = 0.0031056 k( 205) = ( 0.2739556 -0.0000000 -0.2739556), wk = 0.0031056 k( 206) = ( 0.2808045 -0.0000000 -0.2808045), wk = 0.0031056 k( 207) = ( 0.2876533 -0.0000000 -0.2876534), wk = 0.0031056 k( 208) = ( 0.2945022 -0.0000000 -0.2945022), wk = 0.0031056 k( 209) = ( 0.3013511 -0.0000000 -0.3013511), wk = 0.0031056 k( 210) = ( 0.3082000 0.0000000 -0.3082000), wk = 0.0031056 k( 211) = ( 0.3150489 -0.0000000 -0.3150489), wk = 0.0031056 k( 212) = ( 0.3218978 -0.0000000 -0.3218978), wk = 0.0031056 k( 213) = ( 0.3287467 -0.0000000 -0.3287467), wk = 0.0031056 k( 214) = ( 0.3355956 -0.0000000 -0.3355956), wk = 0.0031056 k( 215) = ( 0.3424445 -0.0000000 -0.3424445), wk = 0.0031056 k( 216) = ( 0.3492934 -0.0000000 -0.3492934), wk = 0.0031056 k( 217) = ( 0.3561422 -0.0000000 -0.3561422), wk = 0.0031056 k( 218) = ( 0.3629911 -0.0000000 -0.3629911), wk = 0.0031056 k( 219) = ( 0.3698400 -0.0000000 -0.3698400), wk = 0.0031056 k( 220) = ( 0.6301600 0.3698400 0.0000000), wk = 0.0031056 k( 221) = ( 0.6233095 0.3766906 0.0000000), wk = 0.0031056 k( 222) = ( 0.6164589 0.3835411 0.0000000), wk = 0.0031056 k( 223) = ( 0.6096084 0.3903916 0.0000000), wk = 0.0031056 k( 224) = ( 0.6027579 0.3972421 -0.0000000), wk = 0.0031056 k( 225) = ( 0.5959073 0.4040926 -0.0000000), wk = 0.0031056 k( 226) = ( 0.5890568 0.4109432 0.0000000), wk = 0.0031056 k( 227) = ( 0.5822063 0.4177937 0.0000000), wk = 0.0031056 k( 228) = ( 0.5753558 0.4246442 -0.0000000), wk = 0.0031056 k( 229) = ( 0.5685052 0.4314947 0.0000000), wk = 0.0031056 k( 230) = ( 0.5616547 0.4383453 -0.0000000), wk = 0.0031056 k( 231) = ( 0.5548042 0.4451958 0.0000000), wk = 0.0031056 k( 232) = ( 0.5479537 0.4520463 -0.0000000), wk = 0.0031056 k( 233) = ( 0.5411031 0.4588969 0.0000000), wk = 0.0031056 k( 234) = ( 0.5342526 0.4657474 -0.0000000), wk = 0.0031056 k( 235) = ( 0.5274021 0.4725979 0.0000000), wk = 0.0031056 k( 236) = ( 0.5205516 0.4794484 0.0000000), wk = 0.0031056 k( 237) = ( 0.5137010 0.4862990 0.0000000), wk = 0.0031056 k( 238) = ( 0.5068505 0.4931495 0.0000000), wk = 0.0031056 k( 239) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 240) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 241) = ( 0.5076565 0.5076565 0.0140988), wk = 0.0031056 k( 242) = ( 0.5153129 0.5153129 0.0281977), wk = 0.0031056 k( 243) = ( 0.5229694 0.5229694 0.0422965), wk = 0.0031056 k( 244) = ( 0.5306259 0.5306259 0.0563953), wk = 0.0031056 k( 245) = ( 0.5382824 0.5382824 0.0704941), wk = 0.0031056 k( 246) = ( 0.5459388 0.5459388 0.0845930), wk = 0.0031056 k( 247) = ( 0.5535953 0.5535953 0.0986918), wk = 0.0031056 k( 248) = ( 0.5612518 0.5612518 0.1127906), wk = 0.0031056 k( 249) = ( 0.5689082 0.5689082 0.1268894), wk = 0.0031056 k( 250) = ( 0.5765647 0.5765647 0.1409883), wk = 0.0031056 k( 251) = ( 0.5842212 0.5842212 0.1550871), wk = 0.0031056 k( 252) = ( 0.5918776 0.5918776 0.1691859), wk = 0.0031056 k( 253) = ( 0.5995341 0.5995341 0.1832847), wk = 0.0031056 k( 254) = ( 0.6071906 0.6071906 0.1973836), wk = 0.0031056 k( 255) = ( 0.6148470 0.6148470 0.2114824), wk = 0.0031056 k( 256) = ( 0.6225035 0.6225035 0.2255812), wk = 0.0031056 k( 257) = ( 0.6301600 0.6301600 0.2396801), wk = 0.0031056 k( 258) = ( 0.6301600 0.6301600 0.2396801), wk = 0.0031056 k( 259) = ( 0.6262157 0.6262157 0.2475685), wk = 0.0031056 k( 260) = ( 0.6222715 0.6222715 0.2554570), wk = 0.0031056 k( 261) = ( 0.6183272 0.6183272 0.2633455), wk = 0.0031056 k( 262) = ( 0.6143830 0.6143830 0.2712340), wk = 0.0031056 k( 263) = ( 0.6104388 0.6104388 0.2791225), wk = 0.0031056 k( 264) = ( 0.6064945 0.6064945 0.2870110), wk = 0.0031056 k( 265) = ( 0.6025503 0.6025503 0.2948994), wk = 0.0031056 k( 266) = ( 0.5986060 0.5986060 0.3027879), wk = 0.0031056 k( 267) = ( 0.5946618 0.5946618 0.3106764), wk = 0.0031056 k( 268) = ( 0.5907176 0.5907176 0.3185649), wk = 0.0031056 k( 269) = ( 0.5867733 0.5867733 0.3264534), wk = 0.0031056 k( 270) = ( 0.5828291 0.5828291 0.3343419), wk = 0.0031056 k( 271) = ( 0.5788848 0.5788848 0.3422303), wk = 0.0031056 k( 272) = ( 0.5749406 0.5749406 0.3501188), wk = 0.0031056 k( 273) = ( 0.5709964 0.5709964 0.3580073), wk = 0.0031056 k( 274) = ( 0.5670521 0.5670521 0.3658958), wk = 0.0031056 k( 275) = ( 0.5631079 0.5631079 0.3737843), wk = 0.0031056 k( 276) = ( 0.5591636 0.5591636 0.3816728), wk = 0.0031056 k( 277) = ( 0.5552194 0.5552194 0.3895612), wk = 0.0031056 k( 278) = ( 0.5512751 0.5512751 0.3974497), wk = 0.0031056 k( 279) = ( 0.5473309 0.5473309 0.4053382), wk = 0.0031056 k( 280) = ( 0.5433867 0.5433867 0.4132267), wk = 0.0031056 k( 281) = ( 0.5394424 0.5394424 0.4211152), wk = 0.0031056 k( 282) = ( 0.5354982 0.5354982 0.4290037), wk = 0.0031056 k( 283) = ( 0.5315539 0.5315539 0.4368921), wk = 0.0031056 k( 284) = ( 0.5276097 0.5276097 0.4447806), wk = 0.0031056 k( 285) = ( 0.5236654 0.5236654 0.4526691), wk = 0.0031056 k( 286) = ( 0.5197212 0.5197212 0.4605576), wk = 0.0031056 k( 287) = ( 0.5157770 0.5157770 0.4684461), wk = 0.0031056 k( 288) = ( 0.5118327 0.5118327 0.4763346), wk = 0.0031056 k( 289) = ( 0.5078885 0.5078885 0.4842230), wk = 0.0031056 k( 290) = ( 0.5039442 0.5039442 0.4921115), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 292) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031056 k( 293) = ( 0.5086773 0.0123280 0.0123280), wk = 0.0031056 k( 294) = ( 0.5173547 0.0246560 0.0246560), wk = 0.0031056 k( 295) = ( 0.5260320 0.0369840 0.0369840), wk = 0.0031056 k( 296) = ( 0.5347093 0.0493120 0.0493120), wk = 0.0031056 k( 297) = ( 0.5433867 0.0616400 0.0616400), wk = 0.0031056 k( 298) = ( 0.5520640 0.0739680 0.0739680), wk = 0.0031056 k( 299) = ( 0.5607413 0.0862960 0.0862960), wk = 0.0031056 k( 300) = ( 0.5694187 0.0986240 0.0986240), wk = 0.0031056 k( 301) = ( 0.5780960 0.1109520 0.1109520), wk = 0.0031056 k( 302) = ( 0.5867733 0.1232800 0.1232800), wk = 0.0031056 k( 303) = ( 0.5954506 0.1356080 0.1356080), wk = 0.0031056 k( 304) = ( 0.6041280 0.1479360 0.1479360), wk = 0.0031056 k( 305) = ( 0.6128053 0.1602640 0.1602640), wk = 0.0031056 k( 306) = ( 0.6214827 0.1725920 0.1725920), wk = 0.0031056 k( 307) = ( 0.6301600 0.1849200 0.1849200), wk = 0.0031056 k( 308) = ( 0.6388373 0.1972480 0.1972480), wk = 0.0031056 k( 309) = ( 0.6475146 0.2095760 0.2095760), wk = 0.0031056 k( 310) = ( 0.6561920 0.2219040 0.2219040), wk = 0.0031056 k( 311) = ( 0.6648693 0.2342320 0.2342320), wk = 0.0031056 k( 312) = ( 0.6735466 0.2465600 0.2465600), wk = 0.0031056 k( 313) = ( 0.6822240 0.2588880 0.2588880), wk = 0.0031056 k( 314) = ( 0.6909013 0.2712160 0.2712160), wk = 0.0031056 k( 315) = ( 0.6995786 0.2835440 0.2835440), wk = 0.0031056 k( 316) = ( 0.7082560 0.2958720 0.2958720), wk = 0.0031056 k( 317) = ( 0.7169333 0.3082000 0.3082000), wk = 0.0031056 k( 318) = ( 0.7256106 0.3205280 0.3205280), wk = 0.0031056 k( 319) = ( 0.7342880 0.3328560 0.3328560), wk = 0.0031056 k( 320) = ( 0.7429653 0.3451840 0.3451840), wk = 0.0031056 k( 321) = ( 0.7516426 0.3575120 0.3575120), wk = 0.0031056 k( 322) = ( 0.7603199 0.3698400 0.3698400), wk = 0.0031056 Dense grid: 25877 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 7769 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 18) NL pseudopotentials 0.03 Mb ( 28, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 719) G-vector shells 0.00 Mb ( 600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 56, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 68, 2, 18) The potential is recalculated from file : ./Sb.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.3 secs Computing kpt #: 9 total cpu time spent up to now is 2.4 secs Computing kpt #: 10 total cpu time spent up to now is 2.5 secs Computing kpt #: 11 total cpu time spent up to now is 2.6 secs Computing kpt #: 12 total cpu time spent up to now is 2.7 secs Computing kpt #: 13 total cpu time spent up to now is 2.8 secs Computing kpt #: 14 total cpu time spent up to now is 2.8 secs Computing kpt #: 15 total cpu time spent up to now is 2.9 secs Computing kpt #: 16 total cpu time spent up to now is 3.0 secs Computing kpt #: 17 total cpu time spent up to now is 3.1 secs Computing kpt #: 18 total cpu time spent up to now is 3.1 secs Computing kpt #: 19 total cpu time spent up to now is 3.2 secs Computing kpt #: 20 total cpu time spent up to now is 3.3 secs Computing kpt #: 21 total cpu time spent up to now is 3.4 secs Computing kpt #: 22 total cpu time spent up to now is 3.5 secs Computing kpt #: 23 total cpu time spent up to now is 3.5 secs Computing kpt #: 24 total cpu time spent up to now is 3.6 secs Computing kpt #: 25 total cpu time spent up to now is 3.7 secs Computing kpt #: 26 total cpu time spent up to now is 3.8 secs Computing kpt #: 27 total cpu time spent up to now is 3.8 secs Computing kpt #: 28 total cpu time spent up to now is 3.9 secs Computing kpt #: 29 total cpu time spent up to now is 4.0 secs Computing kpt #: 30 total cpu time spent up to now is 4.1 secs Computing kpt #: 31 total cpu time spent up to now is 4.1 secs Computing kpt #: 32 total cpu time spent up to now is 4.2 secs Computing kpt #: 33 total cpu time spent up to now is 4.3 secs Computing kpt #: 34 total cpu time spent up to now is 4.4 secs Computing kpt #: 35 total cpu time spent up to now is 4.5 secs Computing kpt #: 36 total cpu time spent up to now is 4.5 secs Computing kpt #: 37 total cpu time spent up to now is 4.6 secs Computing kpt #: 38 total cpu time spent up to now is 4.7 secs Computing kpt #: 39 total cpu time spent up to now is 4.8 secs Computing kpt #: 40 total cpu time spent up to now is 4.8 secs Computing kpt #: 41 total cpu time spent up to now is 4.9 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.1 secs Computing kpt #: 44 total cpu time spent up to now is 5.1 secs Computing kpt #: 45 total cpu time spent up to now is 5.2 secs Computing kpt #: 46 total cpu time spent up to now is 5.3 secs Computing kpt #: 47 total cpu time spent up to now is 5.4 secs Computing kpt #: 48 total cpu time spent up to now is 5.4 secs Computing kpt #: 49 total cpu time spent up to now is 5.5 secs Computing kpt #: 50 total cpu time spent up to now is 5.6 secs Computing kpt #: 51 total cpu time spent up to now is 5.7 secs Computing kpt #: 52 total cpu time spent up to now is 5.7 secs Computing kpt #: 53 total cpu time spent up to now is 5.8 secs Computing kpt #: 54 total cpu time spent up to now is 5.9 secs Computing kpt #: 55 total cpu time spent up to now is 6.0 secs Computing kpt #: 56 total cpu time spent up to now is 6.0 secs Computing kpt #: 57 total cpu time spent up to now is 6.1 secs Computing kpt #: 58 total cpu time spent up to now is 6.2 secs Computing kpt #: 59 total cpu time spent up to now is 6.3 secs Computing kpt #: 60 total cpu time spent up to now is 6.4 secs Computing kpt #: 61 total cpu time spent up to now is 6.4 secs Computing kpt #: 62 total cpu time spent up to now is 6.5 secs Computing kpt #: 63 total cpu time spent up to now is 6.6 secs Computing kpt #: 64 total cpu time spent up to now is 6.7 secs Computing kpt #: 65 total cpu time spent up to now is 6.7 secs Computing kpt #: 66 total cpu time spent up to now is 6.8 secs Computing kpt #: 67 total cpu time spent up to now is 6.9 secs Computing kpt #: 68 total cpu time spent up to now is 7.0 secs Computing kpt #: 69 total cpu time spent up to now is 7.0 secs Computing kpt #: 70 total cpu time spent up to now is 7.1 secs Computing kpt #: 71 total cpu time spent up to now is 7.7 secs Computing kpt #: 72 total cpu time spent up to now is 7.7 secs Computing kpt #: 73 total cpu time spent up to now is 7.8 secs Computing kpt #: 74 total cpu time spent up to now is 7.9 secs Computing kpt #: 75 total cpu time spent up to now is 8.0 secs Computing kpt #: 76 total cpu time spent up to now is 8.1 secs Computing kpt #: 77 total cpu time spent up to now is 8.1 secs Computing kpt #: 78 total cpu time spent up to now is 8.2 secs Computing kpt #: 79 total cpu time spent up to now is 8.3 secs Computing kpt #: 80 total cpu time spent up to now is 8.4 secs Computing kpt #: 81 total cpu time spent up to now is 8.5 secs Computing kpt #: 82 total cpu time spent up to now is 8.5 secs Computing kpt #: 83 total cpu time spent up to now is 8.6 secs Computing kpt #: 84 total cpu time spent up to now is 8.7 secs Computing kpt #: 85 total cpu time spent up to now is 8.7 secs Computing kpt #: 86 total cpu time spent up to now is 8.8 secs Computing kpt #: 87 total cpu time spent up to now is 8.9 secs Computing kpt #: 88 total cpu time spent up to now is 9.0 secs Computing kpt #: 89 total cpu time spent up to now is 9.0 secs Computing kpt #: 90 total cpu time spent up to now is 9.1 secs Computing kpt #: 91 total cpu time spent up to now is 9.2 secs Computing kpt #: 92 total cpu time spent up to now is 9.3 secs Computing kpt #: 93 total cpu time spent up to now is 9.3 secs Computing kpt #: 94 total cpu time spent up to now is 9.4 secs Computing kpt #: 95 total cpu time spent up to now is 9.5 secs Computing kpt #: 96 total cpu time spent up to now is 9.6 secs Computing kpt #: 97 total cpu time spent up to now is 9.7 secs Computing kpt #: 98 total cpu time spent up to now is 9.7 secs Computing kpt #: 99 total cpu time spent up to now is 9.8 secs Computing kpt #: 100 total cpu time spent up to now is 9.9 secs Computing kpt #: 101 total cpu time spent up to now is 10.0 secs Computing kpt #: 102 total cpu time spent up to now is 10.0 secs Computing kpt #: 103 total cpu time spent up to now is 10.1 secs Computing kpt #: 104 total cpu time spent up to now is 10.2 secs Computing kpt #: 105 total cpu time spent up to now is 10.3 secs Computing kpt #: 106 total cpu time spent up to now is 10.3 secs Computing kpt #: 107 total cpu time spent up to now is 10.4 secs Computing kpt #: 108 total cpu time spent up to now is 10.5 secs Computing kpt #: 109 total cpu time spent up to now is 10.5 secs Computing kpt #: 110 total cpu time spent up to now is 10.6 secs Computing kpt #: 111 total cpu time spent up to now is 10.7 secs Computing kpt #: 112 total cpu time spent up to now is 10.7 secs Computing kpt #: 113 total cpu time spent up to now is 10.8 secs Computing kpt #: 114 total cpu time spent up to now is 10.9 secs Computing kpt #: 115 total cpu time spent up to now is 10.9 secs Computing kpt #: 116 total cpu time spent up to now is 11.0 secs Computing kpt #: 117 total cpu time spent up to now is 11.1 secs Computing kpt #: 118 total cpu time spent up to now is 11.1 secs Computing kpt #: 119 total cpu time spent up to now is 11.2 secs Computing kpt #: 120 total cpu time spent up to now is 11.3 secs Computing kpt #: 121 total cpu time spent up to now is 11.3 secs Computing kpt #: 122 total cpu time spent up to now is 11.4 secs Computing kpt #: 123 total cpu time spent up to now is 11.5 secs Computing kpt #: 124 total cpu time spent up to now is 11.5 secs Computing kpt #: 125 total cpu time spent up to now is 11.6 secs Computing kpt #: 126 total cpu time spent up to now is 11.6 secs Computing kpt #: 127 total cpu time spent up to now is 11.7 secs Computing kpt #: 128 total cpu time spent up to now is 11.8 secs Computing kpt #: 129 total cpu time spent up to now is 11.8 secs Computing kpt #: 130 total cpu time spent up to now is 11.9 secs Computing kpt #: 131 total cpu time spent up to now is 12.0 secs Computing kpt #: 132 total cpu time spent up to now is 12.0 secs Computing kpt #: 133 total cpu time spent up to now is 12.1 secs Computing kpt #: 134 total cpu time spent up to now is 12.2 secs Computing kpt #: 135 total cpu time spent up to now is 12.2 secs Computing kpt #: 136 total cpu time spent up to now is 12.3 secs Computing kpt #: 137 total cpu time spent up to now is 12.4 secs Computing kpt #: 138 total cpu time spent up to now is 12.4 secs Computing kpt #: 139 total cpu time spent up to now is 12.5 secs Computing kpt #: 140 total cpu time spent up to now is 12.6 secs Computing kpt #: 141 total cpu time spent up to now is 12.7 secs Computing kpt #: 142 total cpu time spent up to now is 12.7 secs Computing kpt #: 143 total cpu time spent up to now is 12.8 secs Computing kpt #: 144 total cpu time spent up to now is 12.9 secs Computing kpt #: 145 total cpu time spent up to now is 12.9 secs Computing kpt #: 146 total cpu time spent up to now is 13.0 secs Computing kpt #: 147 total cpu time spent up to now is 13.1 secs Computing kpt #: 148 total cpu time spent up to now is 13.2 secs Computing kpt #: 149 total cpu time spent up to now is 13.2 secs Computing kpt #: 150 total cpu time spent up to now is 13.3 secs Computing kpt #: 151 total cpu time spent up to now is 13.4 secs Computing kpt #: 152 total cpu time spent up to now is 13.5 secs Computing kpt #: 153 total cpu time spent up to now is 13.5 secs Computing kpt #: 154 total cpu time spent up to now is 13.6 secs Computing kpt #: 155 total cpu time spent up to now is 13.7 secs Computing kpt #: 156 total cpu time spent up to now is 13.8 secs Computing kpt #: 157 total cpu time spent up to now is 13.9 secs Computing kpt #: 158 total cpu time spent up to now is 14.0 secs Computing kpt #: 159 total cpu time spent up to now is 14.0 secs Computing kpt #: 160 total cpu time spent up to now is 14.1 secs Computing kpt #: 161 total cpu time spent up to now is 14.2 secs Computing kpt #: 162 total cpu time spent up to now is 14.3 secs Computing kpt #: 163 total cpu time spent up to now is 14.4 secs Computing kpt #: 164 total cpu time spent up to now is 14.5 secs Computing kpt #: 165 total cpu time spent up to now is 14.6 secs Computing kpt #: 166 total cpu time spent up to now is 14.7 secs Computing kpt #: 167 total cpu time spent up to now is 14.7 secs Computing kpt #: 168 total cpu time spent up to now is 14.8 secs Computing kpt #: 169 total cpu time spent up to now is 14.9 secs Computing kpt #: 170 total cpu time spent up to now is 15.0 secs Computing kpt #: 171 total cpu time spent up to now is 15.1 secs Computing kpt #: 172 total cpu time spent up to now is 15.2 secs Computing kpt #: 173 total cpu time spent up to now is 15.3 secs Computing kpt #: 174 total cpu time spent up to now is 15.4 secs Computing kpt #: 175 total cpu time spent up to now is 15.4 secs Computing kpt #: 176 total cpu time spent up to now is 15.5 secs Computing kpt #: 177 total cpu time spent up to now is 15.6 secs Computing kpt #: 178 total cpu time spent up to now is 15.7 secs Computing kpt #: 179 total cpu time spent up to now is 15.8 secs Computing kpt #: 180 total cpu time spent up to now is 15.9 secs Computing kpt #: 181 total cpu time spent up to now is 15.9 secs Computing kpt #: 182 total cpu time spent up to now is 16.0 secs Computing kpt #: 183 total cpu time spent up to now is 16.1 secs Computing kpt #: 184 total cpu time spent up to now is 16.2 secs Computing kpt #: 185 total cpu time spent up to now is 16.2 secs Computing kpt #: 186 total cpu time spent up to now is 16.3 secs Computing kpt #: 187 total cpu time spent up to now is 16.4 secs Computing kpt #: 188 total cpu time spent up to now is 16.4 secs Computing kpt #: 189 total cpu time spent up to now is 16.5 secs Computing kpt #: 190 total cpu time spent up to now is 16.6 secs Computing kpt #: 191 total cpu time spent up to now is 16.6 secs Computing kpt #: 192 total cpu time spent up to now is 16.7 secs Computing kpt #: 193 total cpu time spent up to now is 16.7 secs Computing kpt #: 194 total cpu time spent up to now is 16.8 secs Computing kpt #: 195 total cpu time spent up to now is 16.9 secs Computing kpt #: 196 total cpu time spent up to now is 16.9 secs Computing kpt #: 197 total cpu time spent up to now is 17.0 secs Computing kpt #: 198 total cpu time spent up to now is 17.1 secs Computing kpt #: 199 total cpu time spent up to now is 17.2 secs Computing kpt #: 200 total cpu time spent up to now is 17.2 secs Computing kpt #: 201 total cpu time spent up to now is 17.3 secs Computing kpt #: 202 total cpu time spent up to now is 17.4 secs Computing kpt #: 203 total cpu time spent up to now is 17.4 secs Computing kpt #: 204 total cpu time spent up to now is 17.5 secs Computing kpt #: 205 total cpu time spent up to now is 17.6 secs Computing kpt #: 206 total cpu time spent up to now is 17.7 secs Computing kpt #: 207 total cpu time spent up to now is 17.7 secs Computing kpt #: 208 total cpu time spent up to now is 17.8 secs Computing kpt #: 209 total cpu time spent up to now is 17.9 secs Computing kpt #: 210 total cpu time spent up to now is 18.0 secs Computing kpt #: 211 total cpu time spent up to now is 18.0 secs Computing kpt #: 212 total cpu time spent up to now is 18.1 secs Computing kpt #: 213 total cpu time spent up to now is 18.2 secs Computing kpt #: 214 total cpu time spent up to now is 18.2 secs Computing kpt #: 215 total cpu time spent up to now is 18.3 secs Computing kpt #: 216 total cpu time spent up to now is 18.4 secs Computing kpt #: 217 total cpu time spent up to now is 18.5 secs Computing kpt #: 218 total cpu time spent up to now is 18.5 secs Computing kpt #: 219 total cpu time spent up to now is 18.6 secs Computing kpt #: 220 total cpu time spent up to now is 18.7 secs Computing kpt #: 221 total cpu time spent up to now is 18.7 secs Computing kpt #: 222 total cpu time spent up to now is 18.8 secs Computing kpt #: 223 total cpu time spent up to now is 18.9 secs Computing kpt #: 224 total cpu time spent up to now is 18.9 secs Computing kpt #: 225 total cpu time spent up to now is 19.0 secs Computing kpt #: 226 total cpu time spent up to now is 19.1 secs Computing kpt #: 227 total cpu time spent up to now is 19.1 secs Computing kpt #: 228 total cpu time spent up to now is 19.2 secs Computing kpt #: 229 total cpu time spent up to now is 19.3 secs Computing kpt #: 230 total cpu time spent up to now is 19.3 secs Computing kpt #: 231 total cpu time spent up to now is 19.4 secs Computing kpt #: 232 total cpu time spent up to now is 19.5 secs Computing kpt #: 233 total cpu time spent up to now is 19.5 secs Computing kpt #: 234 total cpu time spent up to now is 19.6 secs Computing kpt #: 235 total cpu time spent up to now is 19.7 secs Computing kpt #: 236 total cpu time spent up to now is 19.7 secs Computing kpt #: 237 total cpu time spent up to now is 19.8 secs Computing kpt #: 238 total cpu time spent up to now is 19.8 secs Computing kpt #: 239 total cpu time spent up to now is 19.9 secs Computing kpt #: 240 total cpu time spent up to now is 20.0 secs Computing kpt #: 241 total cpu time spent up to now is 20.0 secs Computing kpt #: 242 total cpu time spent up to now is 20.1 secs Computing kpt #: 243 total cpu time spent up to now is 20.1 secs Computing kpt #: 244 total cpu time spent up to now is 20.2 secs Computing kpt #: 245 total cpu time spent up to now is 20.3 secs Computing kpt #: 246 total cpu time spent up to now is 20.3 secs Computing kpt #: 247 total cpu time spent up to now is 20.4 secs Computing kpt #: 248 total cpu time spent up to now is 20.5 secs Computing kpt #: 249 total cpu time spent up to now is 20.5 secs Computing kpt #: 250 total cpu time spent up to now is 20.6 secs Computing kpt #: 251 total cpu time spent up to now is 20.6 secs Computing kpt #: 252 total cpu time spent up to now is 20.7 secs Computing kpt #: 253 total cpu time spent up to now is 20.8 secs Computing kpt #: 254 total cpu time spent up to now is 20.8 secs Computing kpt #: 255 total cpu time spent up to now is 20.9 secs Computing kpt #: 256 total cpu time spent up to now is 21.0 secs Computing kpt #: 257 total cpu time spent up to now is 21.0 secs Computing kpt #: 258 total cpu time spent up to now is 21.1 secs Computing kpt #: 259 total cpu time spent up to now is 21.2 secs Computing kpt #: 260 total cpu time spent up to now is 21.2 secs Computing kpt #: 261 total cpu time spent up to now is 21.3 secs Computing kpt #: 262 total cpu time spent up to now is 21.4 secs Computing kpt #: 263 total cpu time spent up to now is 21.5 secs Computing kpt #: 264 total cpu time spent up to now is 21.5 secs Computing kpt #: 265 total cpu time spent up to now is 21.6 secs Computing kpt #: 266 total cpu time spent up to now is 21.7 secs Computing kpt #: 267 total cpu time spent up to now is 21.8 secs Computing kpt #: 268 total cpu time spent up to now is 21.8 secs Computing kpt #: 269 total cpu time spent up to now is 21.9 secs Computing kpt #: 270 total cpu time spent up to now is 22.0 secs Computing kpt #: 271 total cpu time spent up to now is 22.0 secs Computing kpt #: 272 total cpu time spent up to now is 22.1 secs Computing kpt #: 273 total cpu time spent up to now is 22.2 secs Computing kpt #: 274 total cpu time spent up to now is 22.4 secs Computing kpt #: 275 total cpu time spent up to now is 22.4 secs Computing kpt #: 276 total cpu time spent up to now is 22.5 secs Computing kpt #: 277 total cpu time spent up to now is 22.6 secs Computing kpt #: 278 total cpu time spent up to now is 22.6 secs Computing kpt #: 279 total cpu time spent up to now is 22.7 secs Computing kpt #: 280 total cpu time spent up to now is 22.8 secs Computing kpt #: 281 total cpu time spent up to now is 22.9 secs Computing kpt #: 282 total cpu time spent up to now is 22.9 secs Computing kpt #: 283 total cpu time spent up to now is 23.0 secs Computing kpt #: 284 total cpu time spent up to now is 23.1 secs Computing kpt #: 285 total cpu time spent up to now is 23.1 secs Computing kpt #: 286 total cpu time spent up to now is 23.2 secs Computing kpt #: 287 total cpu time spent up to now is 23.3 secs Computing kpt #: 288 total cpu time spent up to now is 23.3 secs Computing kpt #: 289 total cpu time spent up to now is 23.4 secs Computing kpt #: 290 total cpu time spent up to now is 23.5 secs Computing kpt #: 291 total cpu time spent up to now is 23.5 secs Computing kpt #: 292 total cpu time spent up to now is 23.6 secs Computing kpt #: 293 total cpu time spent up to now is 23.7 secs Computing kpt #: 294 total cpu time spent up to now is 23.8 secs Computing kpt #: 295 total cpu time spent up to now is 23.8 secs Computing kpt #: 296 total cpu time spent up to now is 23.9 secs Computing kpt #: 297 total cpu time spent up to now is 24.0 secs Computing kpt #: 298 total cpu time spent up to now is 24.0 secs Computing kpt #: 299 total cpu time spent up to now is 24.1 secs Computing kpt #: 300 total cpu time spent up to now is 24.2 secs Computing kpt #: 301 total cpu time spent up to now is 24.3 secs Computing kpt #: 302 total cpu time spent up to now is 24.3 secs Computing kpt #: 303 total cpu time spent up to now is 24.4 secs Computing kpt #: 304 total cpu time spent up to now is 24.5 secs Computing kpt #: 305 total cpu time spent up to now is 24.5 secs Computing kpt #: 306 total cpu time spent up to now is 24.6 secs Computing kpt #: 307 total cpu time spent up to now is 24.7 secs Computing kpt #: 308 total cpu time spent up to now is 24.7 secs Computing kpt #: 309 total cpu time spent up to now is 24.8 secs Computing kpt #: 310 total cpu time spent up to now is 24.9 secs Computing kpt #: 311 total cpu time spent up to now is 25.0 secs Computing kpt #: 312 total cpu time spent up to now is 25.0 secs Computing kpt #: 313 total cpu time spent up to now is 25.1 secs Computing kpt #: 314 total cpu time spent up to now is 25.2 secs Computing kpt #: 315 total cpu time spent up to now is 25.3 secs Computing kpt #: 316 total cpu time spent up to now is 25.3 secs Computing kpt #: 317 total cpu time spent up to now is 25.4 secs Computing kpt #: 318 total cpu time spent up to now is 25.5 secs Computing kpt #: 319 total cpu time spent up to now is 25.5 secs Computing kpt #: 320 total cpu time spent up to now is 25.6 secs Computing kpt #: 321 total cpu time spent up to now is 25.7 secs Computing kpt #: 322 total cpu time spent up to now is 25.8 secs ethr = 1.00E-07, avg # of iterations = 16.1 total cpu time spent up to now is 25.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -5.9226 -5.9226 2.0231 2.0231 4.3832 4.3832 5.0954 5.0954 5.2530 5.2530 8.6200 8.6200 9.4181 9.4181 9.7651 9.7651 11.9266 11.9266 k = 0.0111-0.0072-0.0050 ( 965 PWs) bands (ev): -5.9212 -5.9212 2.0162 2.0162 4.3847 4.3847 5.0963 5.0963 5.2534 5.2534 8.6194 8.6194 9.4157 9.4157 9.7612 9.7612 11.9222 11.9222 k = 0.0222-0.0144-0.0100 ( 965 PWs) bands (ev): -5.9172 -5.9172 1.9955 1.9955 4.3891 4.3891 5.0988 5.0988 5.2549 5.2549 8.6176 8.6176 9.4085 9.4085 9.7497 9.7497 11.9061 11.9061 k = 0.0333-0.0216-0.0149 ( 961 PWs) bands (ev): -5.9103 -5.9103 1.9615 1.9615 4.3961 4.3961 5.1025 5.1025 5.2578 5.2578 8.6142 8.6142 9.3967 9.3967 9.7307 9.7307 11.8730 11.8730 k = 0.0444-0.0287-0.0199 ( 960 PWs) bands (ev): -5.9008 -5.9008 1.9148 1.9148 4.4050 4.4050 5.1069 5.1069 5.2626 5.2626 8.6089 8.6089 9.3804 9.3804 9.7043 9.7043 11.8236 11.8236 k = 0.0556-0.0359-0.0249 ( 961 PWs) bands (ev): -5.8885 -5.8885 1.8563 1.8563 4.4155 4.4155 5.1111 5.1111 5.2702 5.2702 8.6010 8.6010 9.3596 9.3596 9.6709 9.6709 11.7633 11.7633 k = 0.0667-0.0431-0.0299 ( 957 PWs) bands (ev): -5.8736 -5.8736 1.7871 1.7871 4.4268 4.4268 5.1144 5.1144 5.2811 5.2811 8.5899 8.5899 9.3346 9.3346 9.6309 9.6309 11.6975 11.6975 k = 0.0778-0.0503-0.0348 ( 955 PWs) bands (ev): -5.8559 -5.8559 1.7079 1.7079 4.4384 4.4384 5.1159 5.1159 5.2960 5.2960 8.5750 8.5750 9.3054 9.3054 9.5846 9.5846 11.6310 11.6310 k = 0.0889-0.0575-0.0398 ( 957 PWs) bands (ev): -5.8355 -5.8355 1.6200 1.6200 4.4498 4.4498 5.1154 5.1154 5.3150 5.3150 8.5555 8.5555 9.2719 9.2719 9.5326 9.5326 11.5677 11.5677 k = 0.1000-0.0647-0.0448 ( 957 PWs) bands (ev): -5.8123 -5.8123 1.5242 1.5242 4.4608 4.4608 5.1129 5.1129 5.3378 5.3378 8.5311 8.5311 9.2342 9.2342 9.4752 9.4752 11.5106 11.5106 k = 0.1111-0.0719-0.0498 ( 955 PWs) bands (ev): -5.7865 -5.7865 1.4214 1.4214 4.4710 4.4710 5.1085 5.1085 5.3640 5.3640 8.5013 8.5013 9.1921 9.1921 9.4131 9.4131 11.4621 11.4621 k = 0.1222-0.0790-0.0547 ( 955 PWs) bands (ev): -5.7580 -5.7580 1.3125 1.3125 4.4804 4.4804 5.1026 5.1026 5.3928 5.3928 8.4659 8.4659 9.1452 9.1452 9.3468 9.3468 11.4240 11.4240 k = 0.1333-0.0862-0.0597 ( 956 PWs) bands (ev): -5.7268 -5.7268 1.1982 1.1982 4.4891 4.4891 5.0955 5.0955 5.4237 5.4237 8.4252 8.4252 9.0934 9.0934 9.2768 9.2768 11.3976 11.3976 k = 0.1444-0.0934-0.0647 ( 956 PWs) bands (ev): -5.6929 -5.6929 1.0792 1.0792 4.4970 4.4970 5.0875 5.0875 5.4561 5.4561 8.3793 8.3793 9.0367 9.0367 9.2035 9.2035 11.3834 11.3834 k = 0.1556-0.1006-0.0697 ( 956 PWs) bands (ev): -5.6563 -5.6563 0.9562 0.9562 4.5042 4.5042 5.0788 5.0788 5.4895 5.4895 8.3287 8.3287 8.9752 8.9752 9.1274 9.1274 11.3818 11.3818 k = 0.1667-0.1078-0.0746 ( 955 PWs) bands (ev): -5.6171 -5.6171 0.8297 0.8297 4.5109 4.5109 5.0696 5.0696 5.5234 5.5234 8.2738 8.2738 8.9091 8.9091 9.0488 9.0488 11.3925 11.3925 k = 0.1778-0.1150-0.0796 ( 958 PWs) bands (ev): -5.5752 -5.5752 0.7003 0.7003 4.5171 4.5171 5.0601 5.0601 5.5576 5.5576 8.2154 8.2154 8.8390 8.8390 8.9682 8.9682 11.4149 11.4149 k = 0.1889-0.1222-0.0846 ( 956 PWs) bands (ev): -5.5307 -5.5307 0.5683 0.5683 4.5232 4.5232 5.0505 5.0505 5.5918 5.5918 8.1539 8.1539 8.7653 8.7653 8.8860 8.8860 11.4482 11.4482 k = 0.2000-0.1293-0.0896 ( 956 PWs) bands (ev): -5.4835 -5.4835 0.4342 0.4342 4.5291 4.5291 5.0409 5.0409 5.6258 5.6258 8.0900 8.0900 8.6888 8.6888 8.8025 8.8025 11.4915 11.4915 k = 0.2111-0.1365-0.0945 ( 956 PWs) bands (ev): -5.4337 -5.4337 0.2983 0.2983 4.5350 4.5350 5.0313 5.0313 5.6594 5.6594 8.0242 8.0242 8.6101 8.6101 8.7182 8.7182 11.5438 11.5438 k = 0.2222-0.1437-0.0995 ( 957 PWs) bands (ev): -5.3813 -5.3813 0.1611 0.1611 4.5410 4.5410 5.0219 5.0219 5.6925 5.6925 7.9569 7.9569 8.5295 8.5295 8.6338 8.6338 11.6041 11.6041 k = 0.2333-0.1509-0.1045 ( 957 PWs) bands (ev): -5.3264 -5.3264 0.0229 0.0229 4.5473 4.5473 5.0128 5.0128 5.7252 5.7252 7.8888 7.8888 8.4477 8.4477 8.5497 8.5497 11.6718 11.6718 k = 0.2444-0.1581-0.1095 ( 958 PWs) bands (ev): -5.2688 -5.2688 -0.1162 -0.1162 4.5538 4.5538 5.0040 5.0040 5.7573 5.7573 7.8201 7.8201 8.3650 8.3650 8.4664 8.4664 11.7461 11.7461 k = 0.2556-0.1653-0.1144 ( 956 PWs) bands (ev): -5.2087 -5.2087 -0.2557 -0.2557 4.5607 4.5607 4.9955 4.9955 5.7890 5.7890 7.7512 7.7512 8.2818 8.2818 8.3844 8.3844 11.8266 11.8266 k = 0.2667-0.1725-0.1194 ( 957 PWs) bands (ev): -5.1461 -5.1461 -0.3955 -0.3955 4.5681 4.5681 4.9875 4.9875 5.8202 5.8202 7.6826 7.6826 8.1985 8.1985 8.3041 8.3041 11.9128 11.9128 k = 0.2778-0.1796-0.1244 ( 956 PWs) bands (ev): -5.0810 -5.0810 -0.5354 -0.5354 4.5759 4.5759 4.9799 4.9799 5.8511 5.8511 7.6144 7.6144 8.1155 8.1155 8.2259 8.2259 12.0044 12.0044 k = 0.2889-0.1868-0.1294 ( 958 PWs) bands (ev): -5.0135 -5.0135 -0.6750 -0.6750 4.5842 4.5842 4.9727 4.9727 5.8817 5.8817 7.5471 7.5471 8.0332 8.0332 8.1499 8.1499 12.1013 12.1013 k = 0.3000-0.1940-0.1343 ( 960 PWs) bands (ev): -4.9435 -4.9435 -0.8143 -0.8143 4.5929 4.5929 4.9660 4.9660 5.9122 5.9122 7.4807 7.4807 7.9520 7.9520 8.0764 8.0764 12.2034 12.2034 k = 0.3111-0.2012-0.1393 ( 958 PWs) bands (ev): -4.8711 -4.8711 -0.9529 -0.9529 4.6022 4.6022 4.9597 4.9597 5.9426 5.9426 7.4155 7.4155 7.8722 7.8722 8.0056 8.0056 12.3104 12.3104 k = 0.3222-0.2084-0.1443 ( 958 PWs) bands (ev): -4.7964 -4.7964 -1.0908 -1.0908 4.6119 4.6119 4.9539 4.9539 5.9729 5.9729 7.3517 7.3517 7.7942 7.7942 7.9376 7.9376 12.4223 12.4223 k = 0.3333-0.2156-0.1493 ( 958 PWs) bands (ev): -4.7195 -4.7195 -1.2276 -1.2276 4.6221 4.6221 4.9485 4.9485 6.0035 6.0035 7.2894 7.2894 7.7183 7.7183 7.8726 7.8726 12.5390 12.5390 k = 0.3444-0.2228-0.1542 ( 964 PWs) bands (ev): -4.6404 -4.6404 -1.3633 -1.3633 4.6326 4.6326 4.9434 4.9434 6.0342 6.0342 7.2288 7.2288 7.6449 7.6449 7.8108 7.8108 12.6603 12.6603 k = 0.3556-0.2299-0.1592 ( 963 PWs) bands (ev): -4.5591 -4.5591 -1.4976 -1.4976 4.6434 4.6434 4.9388 4.9388 6.0654 6.0654 7.1699 7.1699 7.5743 7.5743 7.7524 7.7524 12.7862 12.7862 k = 0.3667-0.2371-0.1642 ( 963 PWs) bands (ev): -4.4759 -4.4759 -1.6304 -1.6304 4.6545 4.6545 4.9344 4.9344 6.0969 6.0969 7.1129 7.1129 7.5067 7.5067 7.6974 7.6974 12.9164 12.9164 k = 0.3778-0.2443-0.1692 ( 961 PWs) bands (ev): -4.3909 -4.3909 -1.7612 -1.7612 4.6656 4.6656 4.9304 4.9304 6.1290 6.1290 7.0577 7.0577 7.4426 7.4426 7.6460 7.6460 13.0508 13.0508 k = 0.3889-0.2515-0.1741 ( 959 PWs) bands (ev): -4.3042 -4.3042 -1.8900 -1.8900 4.6767 4.6767 4.9266 4.9266 6.1617 6.1617 7.0042 7.0042 7.3822 7.3822 7.5985 7.5985 13.1891 13.1891 k = 0.4000-0.2587-0.1791 ( 957 PWs) bands (ev): -4.2162 -4.2162 -2.0164 -2.0164 4.6877 4.6877 4.9230 4.9230 6.1951 6.1951 6.9525 6.9525 7.3258 7.3258 7.5549 7.5549 13.3311 13.3311 k = 0.4111-0.2659-0.1841 ( 956 PWs) bands (ev): -4.1271 -4.1271 -2.1398 -2.1398 4.6984 4.6984 4.9195 4.9195 6.2292 6.2292 6.9025 6.9025 7.2740 7.2740 7.5154 7.5154 13.4764 13.4764 k = 0.4222-0.2731-0.1891 ( 958 PWs) bands (ev): -4.0376 -4.0376 -2.2598 -2.2598 4.7085 4.7085 4.9163 4.9163 6.2640 6.2640 6.8540 6.8540 7.2271 7.2271 7.4802 7.4802 13.6244 13.6244 k = 0.4333-0.2803-0.1940 ( 959 PWs) bands (ev): -3.9485 -3.9485 -2.3755 -2.3755 4.7180 4.7180 4.9133 4.9133 6.2996 6.2996 6.8069 6.8069 7.1855 7.1855 7.4494 7.4494 13.7745 13.7745 k = 0.4444-0.2874-0.1990 ( 957 PWs) bands (ev): -3.8609 -3.8609 -2.4856 -2.4856 4.7266 4.7266 4.9105 4.9105 6.3360 6.3360 6.7612 6.7612 7.1495 7.1495 7.4231 7.4231 13.9253 13.9253 k = 0.4556-0.2946-0.2040 ( 951 PWs) bands (ev): -3.7769 -3.7769 -2.5880 -2.5880 4.7341 4.7341 4.9081 4.9081 6.3729 6.3729 6.7167 6.7167 7.1196 7.1196 7.4014 7.4014 14.0750 14.0750 k = 0.4667-0.3018-0.2090 ( 952 PWs) bands (ev): -3.6998 -3.6998 -2.6796 -2.6796 4.7402 4.7402 4.9060 4.9060 6.4102 6.4102 6.6737 6.6737 7.0960 7.0960 7.3845 7.3845 14.2196 14.2196 k = 0.4778-0.3090-0.2139 ( 954 PWs) bands (ev): -3.6348 -3.6348 -2.7549 -2.7549 4.7448 4.7448 4.9044 4.9044 6.4470 6.4470 6.6328 6.6328 7.0790 7.0790 7.3723 7.3723 14.3511 14.3511 k = 0.4889-0.3162-0.2189 ( 958 PWs) bands (ev): -3.5897 -3.5897 -2.8061 -2.8061 4.7476 4.7476 4.9034 4.9034 6.4804 6.4804 6.5970 6.5970 7.0687 7.0687 7.3650 7.3650 14.4522 14.4522 k = 0.5000-0.3234-0.2239 ( 960 PWs) bands (ev): -3.5733 -3.5733 -2.8246 -2.8246 4.7486 4.7486 4.9030 4.9030 6.4977 6.4977 6.5789 6.5789 7.0653 7.0653 7.3626 7.3626 14.4926 14.4926 k = 0.5000-0.3234-0.2239 ( 960 PWs) bands (ev): -3.5733 -3.5733 -2.8246 -2.8246 4.7486 4.7486 4.9030 4.9030 6.4977 6.4977 6.5789 6.5789 7.0653 7.0653 7.3626 7.3626 14.4926 14.4926 k = 0.5000-0.3152-0.2357 ( 954 PWs) bands (ev): -3.5720 -3.5720 -2.8241 -2.8241 4.7218 4.7218 4.9107 4.9107 6.4434 6.4434 6.6239 6.6239 7.0521 7.0521 7.4106 7.4106 14.4917 14.4917 k = 0.5000-0.3071-0.2474 ( 956 PWs) bands (ev): -3.5680 -3.5680 -2.8227 -2.8227 4.6525 4.6525 4.9254 4.9254 6.3382 6.3382 6.7070 6.7070 7.0325 7.0325 7.5261 7.5261 14.4882 14.4882 k = 0.5000-0.2989-0.2592 ( 962 PWs) bands (ev): -3.5613 -3.5613 -2.8203 -2.8203 4.5548 4.5548 4.9396 4.9396 6.2059 6.2059 6.8139 6.8139 7.0250 7.0250 7.6748 7.6748 14.4805 14.4805 k = 0.5000-0.2907-0.2710 ( 960 PWs) bands (ev): -3.5520 -3.5520 -2.8170 -2.8170 4.4374 4.4374 4.9521 4.9521 6.0572 6.0572 6.9262 6.9262 7.0454 7.0454 7.8404 7.8404 14.4659 14.4659 k = 0.5000-0.2826-0.2828 ( 962 PWs) bands (ev): -3.5400 -3.5400 -2.8129 -2.8129 4.3065 4.3065 4.9635 4.9635 5.8999 5.8999 6.9810 6.9810 7.1496 7.1496 8.0155 8.0155 14.4400 14.4400 k = 0.5000-0.2744-0.2946 ( 964 PWs) bands (ev): -3.5255 -3.5255 -2.8080 -2.8080 4.1668 4.1668 4.9737 4.9737 5.7392 5.7392 6.9975 6.9975 7.3123 7.3123 8.1963 8.1963 14.3980 14.3980 k = 0.5000-0.2663-0.3063 ( 962 PWs) bands (ev): -3.5083 -3.5083 -2.8023 -2.8023 4.0217 4.0217 4.9819 4.9819 5.5793 5.5793 7.0094 7.0094 7.4949 7.4949 8.3806 8.3806 14.3359 14.3359 k = 0.5000-0.2581-0.3181 ( 964 PWs) bands (ev): -3.4885 -3.4885 -2.7961 -2.7961 3.8739 3.8739 4.9844 4.9844 5.4257 5.4257 7.0219 7.0219 7.6890 7.6890 8.5668 8.5668 14.2530 14.2530 k = 0.5000-0.2500-0.3299 ( 964 PWs) bands (ev): -3.4661 -3.4661 -2.7893 -2.7893 3.7254 3.7254 4.9705 4.9705 5.2905 5.2905 7.0358 7.0358 7.8914 7.8914 8.7540 8.7540 14.1520 14.1520 k = 0.5000-0.2418-0.3417 ( 966 PWs) bands (ev): -3.4413 -3.4413 -2.7821 -2.7821 3.5775 3.5775 4.9147 4.9147 5.1998 5.1998 7.0511 7.0511 8.1001 8.1001 8.9414 8.9414 14.0375 14.0375 k = 0.5000-0.2337-0.3535 ( 966 PWs) bands (ev): -3.4139 -3.4139 -2.7747 -2.7747 3.4314 3.4314 4.8038 4.8038 5.1674 5.1674 7.0680 7.0680 8.3137 8.3137 9.1283 9.1283 13.9144 13.9144 k = 0.5000-0.2255-0.3652 ( 970 PWs) bands (ev): -3.3840 -3.3840 -2.7671 -2.7671 3.2880 3.2880 4.6633 4.6633 5.1683 5.1683 7.0862 7.0862 8.5312 8.5312 9.3142 9.3142 13.7865 13.7865 k = 0.5000-0.2173-0.3770 ( 970 PWs) bands (ev): -3.3518 -3.3518 -2.7597 -2.7597 3.1480 3.1480 4.5128 4.5128 5.1832 5.1832 7.1057 7.1057 8.7517 8.7517 9.4984 9.4984 13.6565 13.6565 k = 0.5000-0.2092-0.3888 ( 968 PWs) bands (ev): -3.3171 -3.3171 -2.7525 -2.7525 3.0121 3.0121 4.3596 4.3596 5.2050 5.2050 7.1264 7.1264 8.9744 8.9744 9.6805 9.6805 13.5265 13.5265 k = 0.5000-0.2010-0.4006 ( 964 PWs) bands (ev): -3.2802 -3.2802 -2.7457 -2.7457 2.8807 2.8807 4.2066 4.2066 5.2309 5.2309 7.1482 7.1482 9.1985 9.1985 9.8599 9.8599 13.3981 13.3981 k = 0.5000-0.1929-0.4123 ( 968 PWs) bands (ev): -3.2410 -3.2410 -2.7396 -2.7396 2.7545 2.7545 4.0551 4.0551 5.2598 5.2598 7.1709 7.1709 9.4233 9.4233 10.0361 10.0361 13.2724 13.2724 k = 0.5000-0.1847-0.4241 ( 964 PWs) bands (ev): -3.1996 -3.1996 -2.7345 -2.7345 2.6338 2.6338 3.9059 3.9059 5.2912 5.2912 7.1943 7.1943 9.6481 9.6481 10.2083 10.2083 13.1505 13.1505 k = 0.5000-0.1766-0.4359 ( 962 PWs) bands (ev): -3.1561 -3.1561 -2.7305 -2.7305 2.5191 2.5191 3.7593 3.7593 5.3246 5.3246 7.2184 7.2184 9.8721 9.8721 10.3760 10.3760 13.0334 13.0334 k = 0.5000-0.1684-0.4477 ( 964 PWs) bands (ev): -3.1107 -3.1107 -2.7279 -2.7279 2.4108 2.4108 3.6157 3.6157 5.3598 5.3598 7.2429 7.2429 10.0942 10.0942 10.5385 10.5385 12.9219 12.9219 k = 0.5000-0.1603-0.4595 ( 964 PWs) bands (ev): -3.0633 -3.0633 -2.7269 -2.7269 2.3093 2.3093 3.4755 3.4755 5.3966 5.3966 7.2677 7.2677 10.3134 10.3134 10.6948 10.6948 12.8170 12.8170 k = 0.5000-0.1521-0.4712 ( 962 PWs) bands (ev): -3.0141 -3.0141 -2.7279 -2.7279 2.2150 2.2150 3.3388 3.3388 5.4348 5.4348 7.2925 7.2925 10.5282 10.5282 10.8441 10.8441 12.7200 12.7200 k = 0.5000-0.1439-0.4830 ( 962 PWs) bands (ev): -2.9633 -2.9633 -2.7310 -2.7310 2.1282 2.1282 3.2058 3.2058 5.4743 5.4743 7.3172 7.3172 10.7362 10.7362 10.9855 10.9855 12.6321 12.6321 k = 0.5000-0.1358-0.4948 ( 962 PWs) bands (ev): -2.9111 -2.9111 -2.7365 -2.7365 2.0491 2.0491 3.0769 3.0769 5.5149 5.5149 7.3415 7.3415 10.9333 10.9333 11.1191 11.1191 12.5545 12.5545 k = 0.5000-0.1276-0.5066 ( 962 PWs) bands (ev): -2.8578 -2.8578 -2.7444 -2.7444 1.9782 1.9782 2.9522 2.9522 5.5565 5.5565 7.3651 7.3651 11.1102 11.1102 11.2491 11.2491 12.4878 12.4878 k = 0.5000-0.1195-0.5184 ( 960 PWs) bands (ev): -2.8046 -2.8046 -2.7537 -2.7537 1.9157 1.9157 2.8320 2.8320 5.5988 5.5988 7.3879 7.3879 11.2486 11.2486 11.3866 11.3866 12.4308 12.4308 k = 0.5000-0.1113-0.5301 ( 960 PWs) bands (ev): -2.7765 -2.7765 -2.7400 -2.7400 1.8618 1.8618 2.7165 2.7165 5.6418 5.6418 7.4095 7.4095 11.3412 11.3412 11.5296 11.5296 12.3813 12.3813 k = 0.5000-0.1032-0.5419 ( 964 PWs) bands (ev): -2.7904 -2.7904 -2.6867 -2.6867 1.8166 1.8166 2.6060 2.6060 5.6853 5.6853 7.4296 7.4296 11.3990 11.3990 11.6552 11.6552 12.3444 12.3444 k = 0.5000-0.0950-0.5537 ( 962 PWs) bands (ev): -2.8104 -2.8104 -2.6299 -2.6299 1.7803 1.7803 2.5007 2.5007 5.7291 5.7291 7.4481 7.4481 11.4300 11.4300 11.7412 11.7412 12.3361 12.3361 k = 0.5000-0.0869-0.5655 ( 966 PWs) bands (ev): -2.8342 -2.8342 -2.5724 -2.5724 1.7529 1.7529 2.4009 2.4009 5.7730 5.7730 7.4645 7.4645 11.4404 11.4404 11.7747 11.7747 12.3684 12.3684 k = 0.5000-0.0787-0.5773 ( 970 PWs) bands (ev): -2.8614 -2.8614 -2.5147 -2.5147 1.7344 1.7344 2.3071 2.3071 5.8168 5.8168 7.4788 7.4788 11.4361 11.4361 11.7638 11.7638 12.4338 12.4338 k = 0.5000-0.0706-0.5890 ( 970 PWs) bands (ev): -2.8919 -2.8919 -2.4573 -2.4573 1.7248 1.7248 2.2196 2.2196 5.8603 5.8603 7.4905 7.4905 11.4225 11.4225 11.7277 11.7277 12.5138 12.5138 k = 0.5000-0.0624-0.6008 ( 970 PWs) bands (ev): -2.9256 -2.9256 -2.4004 -2.4004 1.7238 1.7238 2.1388 2.1388 5.9033 5.9033 7.4995 7.4995 11.4037 11.4037 11.6812 11.6812 12.5955 12.5955 k = 0.5000-0.0542-0.6126 ( 974 PWs) bands (ev): -2.9623 -2.9623 -2.3446 -2.3446 1.7311 1.7311 2.0653 2.0653 5.9456 5.9456 7.5057 7.5057 11.3823 11.3823 11.6325 11.6325 12.6729 12.6729 k = 0.5000-0.0461-0.6244 ( 972 PWs) bands (ev): -3.0018 -3.0018 -2.2901 -2.2901 1.7463 1.7463 1.9998 1.9998 5.9871 5.9871 7.5088 7.5088 11.3600 11.3600 11.5861 11.5861 12.7429 12.7429 k = 0.5000-0.0379-0.6362 ( 972 PWs) bands (ev): -3.0438 -3.0438 -2.2374 -2.2374 1.7681 1.7681 1.9437 1.9437 6.0274 6.0274 7.5087 7.5087 11.3374 11.3374 11.5448 11.5448 12.8040 12.8040 k = 0.7603 0.1037-0.2594 ( 972 PWs) bands (ev): -3.0438 -3.0438 -2.2374 -2.2374 1.7681 1.7681 1.9437 1.9437 6.0274 6.0274 7.5087 7.5087 11.3374 11.3374 11.5448 11.5448 12.8040 12.8040 k = 0.7535 0.1082-0.2476 ( 968 PWs) bands (ev): -3.0882 -3.0882 -2.1869 -2.1869 1.7923 1.7923 1.9015 1.9015 6.0664 6.0664 7.5054 7.5054 11.3145 11.3145 11.5104 11.5104 12.8547 12.8547 k = 0.7466 0.1126-0.2358 ( 974 PWs) bands (ev): -3.1347 -3.1347 -2.1390 -2.1390 1.8031 1.8031 1.8889 1.8889 6.1039 6.1039 7.4989 7.4989 11.2914 11.2914 11.4839 11.4839 12.8941 12.8941 k = 0.7398 0.1170-0.2240 ( 968 PWs) bands (ev): -3.1830 -3.1830 -2.0942 -2.0942 1.7889 1.7889 1.9179 1.9179 6.1398 6.1398 7.4893 7.4893 11.2682 11.2682 11.4652 11.4652 12.9213 12.9213 k = 0.7329 0.1215-0.2123 ( 966 PWs) bands (ev): -3.2327 -3.2327 -2.0528 -2.0528 1.7707 1.7707 1.9676 1.9676 6.1737 6.1737 7.4765 7.4765 11.2454 11.2454 11.4532 11.4532 12.9357 12.9357 k = 0.7261 0.1259-0.2005 ( 966 PWs) bands (ev): -3.2836 -3.2836 -2.0153 -2.0153 1.7588 1.7588 2.0276 2.0276 6.2056 6.2056 7.4609 7.4609 11.2236 11.2236 11.4462 11.4462 12.9372 12.9372 k = 0.7192 0.1303-0.1887 ( 964 PWs) bands (ev): -3.3354 -3.3354 -1.9819 -1.9819 1.7556 1.7556 2.0955 2.0955 6.2354 6.2354 7.4425 7.4425 11.2034 11.2034 11.4418 11.4418 12.9264 12.9264 k = 0.7124 0.1347-0.1769 ( 964 PWs) bands (ev): -3.3879 -3.3879 -1.9528 -1.9528 1.7622 1.7622 2.1703 2.1703 6.2630 6.2630 7.4215 7.4215 11.1846 11.1846 11.4372 11.4372 12.9042 12.9042 k = 0.7055 0.1392-0.1651 ( 966 PWs) bands (ev): -3.4408 -3.4408 -1.9283 -1.9283 1.7789 1.7789 2.2513 2.2513 6.2882 6.2882 7.3983 7.3983 11.1667 11.1667 11.4296 11.4296 12.8726 12.8726 k = 0.6987 0.1436-0.1533 ( 966 PWs) bands (ev): -3.4937 -3.4937 -1.9083 -1.9083 1.8060 1.8060 2.3382 2.3382 6.3111 6.3111 7.3731 7.3731 11.1486 11.1486 11.4155 11.4155 12.8333 12.8333 k = 0.6918 0.1480-0.1416 ( 968 PWs) bands (ev): -3.5466 -3.5466 -1.8930 -1.8930 1.8434 1.8434 2.4305 2.4305 6.3315 6.3315 7.3461 7.3461 11.1279 11.1279 11.3919 11.3919 12.7880 12.7880 k = 0.6850 0.1525-0.1298 ( 970 PWs) bands (ev): -3.5991 -3.5991 -1.8820 -1.8820 1.8911 1.8911 2.5281 2.5281 6.3497 6.3497 7.3177 7.3177 11.1012 11.1012 11.3564 11.3564 12.7374 12.7374 k = 0.6781 0.1569-0.1180 ( 970 PWs) bands (ev): -3.6511 -3.6511 -1.8754 -1.8754 1.9488 1.9488 2.6306 2.6306 6.3655 6.3655 7.2882 7.2882 11.0630 11.0630 11.3091 11.3091 12.6828 12.6828 k = 0.6713 0.1613-0.1062 ( 968 PWs) bands (ev): -3.7023 -3.7023 -1.8727 -1.8727 2.0163 2.0163 2.7376 2.7376 6.3792 6.3792 7.2577 7.2577 11.0061 11.0061 11.2525 11.2525 12.6272 12.6272 k = 0.6644 0.1658-0.0944 ( 966 PWs) bands (ev): -3.7526 -3.7526 -1.8737 -1.8737 2.0932 2.0932 2.8490 2.8490 6.3908 6.3908 7.2267 7.2267 10.9236 10.9236 11.1902 11.1902 12.5756 12.5756 k = 0.6576 0.1702-0.0826 ( 970 PWs) bands (ev): -3.8019 -3.8019 -1.8779 -1.8779 2.1791 2.1791 2.9645 2.9645 6.4005 6.4005 7.1953 7.1953 10.8130 10.8130 11.1227 11.1227 12.5328 12.5328 k = 0.6507 0.1746-0.0709 ( 970 PWs) bands (ev): -3.8499 -3.8499 -1.8851 -1.8851 2.2737 2.2737 3.0837 3.0837 6.4085 6.4085 7.1638 7.1638 10.6773 10.6773 11.0466 11.0466 12.5034 12.5034 k = 0.6439 0.1790-0.0591 ( 970 PWs) bands (ev): -3.8965 -3.8965 -1.8947 -1.8947 2.3764 2.3764 3.2064 3.2064 6.4150 6.4150 7.1325 7.1325 10.5212 10.5212 10.9582 10.9582 12.4902 12.4902 k = 0.6370 0.1835-0.0473 ( 970 PWs) bands (ev): -3.9416 -3.9416 -1.9064 -1.9064 2.4867 2.4867 3.3323 3.3323 6.4202 6.4202 7.1015 7.1015 10.3491 10.3491 10.8554 10.8554 12.4943 12.4943 k = 0.6302 0.1879-0.0355 ( 970 PWs) bands (ev): -3.9852 -3.9852 -1.9198 -1.9198 2.6043 2.6043 3.4611 3.4611 6.4244 6.4244 7.0712 7.0712 10.1648 10.1648 10.7380 10.7380 12.5154 12.5154 k = 0.6233 0.1923-0.0237 ( 968 PWs) bands (ev): -4.0270 -4.0270 -1.9345 -1.9345 2.7287 2.7287 3.5924 3.5924 6.4279 6.4279 7.0416 7.0416 9.9709 9.9709 10.6071 10.6071 12.5522 12.5522 k = 0.6165 0.1968-0.0119 ( 966 PWs) bands (ev): -4.0670 -4.0670 -1.9502 -1.9502 2.8594 2.8594 3.7258 3.7258 6.4309 6.4309 7.0131 7.0131 9.7698 9.7698 10.4646 10.4646 12.6028 12.6028 k = 0.6096 0.2012-0.0002 ( 966 PWs) bands (ev): -4.1051 -4.1051 -1.9665 -1.9665 2.9960 2.9960 3.8610 3.8610 6.4337 6.4337 6.9858 6.9858 9.5634 9.5634 10.3123 10.3123 12.6653 12.6653 k = 0.6028 0.2056 0.0116 ( 968 PWs) bands (ev): -4.1412 -4.1412 -1.9831 -1.9831 3.1380 3.1380 3.9974 3.9974 6.4368 6.4368 6.9599 6.9599 9.3530 9.3530 10.1523 10.1523 12.7377 12.7377 k = 0.5959 0.2101 0.0234 ( 968 PWs) bands (ev): -4.1753 -4.1753 -1.9997 -1.9997 3.2850 3.2850 4.1344 4.1344 6.4403 6.4403 6.9356 6.9356 9.1400 9.1400 9.9863 9.9863 12.8185 12.8185 k = 0.5891 0.2145 0.0352 ( 972 PWs) bands (ev): -4.2073 -4.2073 -2.0162 -2.0162 3.4366 3.4366 4.2716 4.2716 6.4446 6.4446 6.9132 6.9132 8.9256 8.9256 9.8158 9.8158 12.9059 12.9059 k = 0.5822 0.2189 0.0470 ( 974 PWs) bands (ev): -4.2371 -4.2371 -2.0322 -2.0322 3.5923 3.5923 4.4079 4.4079 6.4500 6.4500 6.8929 6.8929 8.7108 8.7108 9.6423 9.6423 12.9985 12.9985 k = 0.5754 0.2234 0.0588 ( 978 PWs) bands (ev): -4.2647 -4.2647 -2.0475 -2.0475 3.7515 3.7515 4.5427 4.5427 6.4566 6.4566 6.8752 6.8752 8.4967 8.4967 9.4670 9.4670 13.0948 13.0948 k = 0.5685 0.2278 0.0705 ( 986 PWs) bands (ev): -4.2901 -4.2901 -2.0621 -2.0621 3.9136 3.9136 4.6748 4.6748 6.4646 6.4646 6.8606 6.8606 8.2845 8.2845 9.2911 9.2911 13.1933 13.1933 k = 0.5617 0.2322 0.0823 ( 986 PWs) bands (ev): -4.3131 -4.3131 -2.0757 -2.0757 4.0777 4.0777 4.8032 4.8032 6.4735 6.4735 6.8497 6.8497 8.0756 8.0756 9.1160 9.1160 13.2924 13.2924 k = 0.5548 0.2366 0.0941 ( 990 PWs) bands (ev): -4.3338 -4.3338 -2.0882 -2.0882 4.2428 4.2428 4.9267 4.9267 6.4822 6.4822 6.8435 6.8435 7.8719 7.8719 8.9429 8.9429 13.3903 13.3903 k = 0.5480 0.2411 0.1059 ( 990 PWs) bands (ev): -4.3522 -4.3522 -2.0995 -2.0995 4.4072 4.4072 5.0442 5.0442 6.4889 6.4889 6.8431 6.8431 7.6761 7.6761 8.7733 8.7733 13.4853 13.4853 k = 0.5411 0.2455 0.1177 ( 992 PWs) bands (ev): -4.3681 -4.3681 -2.1095 -2.1095 4.5687 4.5687 5.1552 5.1552 6.4897 6.4897 6.8491 6.8491 7.4930 7.4930 8.6091 8.6091 13.5751 13.5751 k = 0.5343 0.2499 0.1295 ( 992 PWs) bands (ev): -4.3816 -4.3816 -2.1181 -2.1181 4.7234 4.7234 5.2602 5.2602 6.4792 6.4792 6.8602 6.8602 7.3308 7.3308 8.4527 8.4527 13.6572 13.6572 k = 0.5274 0.2544 0.1412 ( 994 PWs) bands (ev): -4.3928 -4.3928 -2.1252 -2.1252 4.8655 4.8655 5.3610 5.3610 6.4500 6.4500 6.8697 6.8697 7.2047 7.2047 8.3075 8.3075 13.7293 13.7293 k = 0.5206 0.2588 0.1530 ( 992 PWs) bands (ev): -4.4014 -4.4014 -2.1308 -2.1308 4.9867 4.9867 5.4604 5.4604 6.3956 6.3956 6.8641 6.8641 7.1351 7.1351 8.1785 8.1785 13.7887 13.7887 k = 0.5137 0.2632 0.1648 ( 990 PWs) bands (ev): -4.4076 -4.4076 -2.1348 -2.1348 5.0782 5.0782 5.5586 5.5586 6.3187 6.3187 6.8422 6.8422 7.1223 7.1223 8.0731 8.0731 13.8331 13.8331 k = 0.5069 0.2677 0.1766 ( 990 PWs) bands (ev): -4.4113 -4.4113 -2.1372 -2.1372 5.1339 5.1339 5.6432 5.6432 6.2410 6.2410 6.8226 6.8226 7.1340 7.1340 8.0020 8.0020 13.8606 13.8606 k = 0.5000 0.2721 0.1884 ( 990 PWs) bands (ev): -4.4125 -4.4125 -2.1380 -2.1380 5.1524 5.1524 5.6802 5.6802 6.2053 6.2053 6.8156 6.8156 7.1413 7.1413 7.9766 7.9766 13.8699 13.8699 k = 0.5000 0.2721 0.1884 ( 990 PWs) bands (ev): -4.4125 -4.4125 -2.1380 -2.1380 5.1524 5.1524 5.6802 5.6802 6.2053 6.2053 6.8156 6.8156 7.1413 7.1413 7.9766 7.9766 13.8699 13.8699 k = 0.4881 0.2656 0.1839 ( 990 PWs) bands (ev): -4.4171 -4.4171 -2.1312 -2.1312 5.1509 5.1509 5.6787 5.6787 6.2058 6.2058 6.8177 6.8177 7.1449 7.1449 7.9784 7.9784 13.8562 13.8562 k = 0.4762 0.2591 0.1794 ( 990 PWs) bands (ev): -4.4305 -4.4305 -2.1109 -2.1109 5.1462 5.1462 5.6743 5.6743 6.2073 6.2073 6.8243 6.8243 7.1557 7.1557 7.9840 7.9840 13.8162 13.8162 k = 0.4643 0.2527 0.1749 ( 990 PWs) bands (ev): -4.4523 -4.4523 -2.0776 -2.0776 5.1386 5.1386 5.6671 5.6671 6.2095 6.2095 6.8353 6.8353 7.1735 7.1735 7.9933 7.9933 13.7527 13.7527 k = 0.4524 0.2462 0.1704 ( 993 PWs) bands (ev): -4.4817 -4.4817 -2.0321 -2.0321 5.1282 5.1282 5.6574 5.6574 6.2120 6.2120 6.8510 6.8510 7.1980 7.1980 8.0061 8.0061 13.6700 13.6700 k = 0.4405 0.2397 0.1660 ( 993 PWs) bands (ev): -4.5179 -4.5179 -1.9753 -1.9753 5.1154 5.1154 5.6455 5.6455 6.2144 6.2144 6.8714 6.8714 7.2289 7.2289 8.0224 8.0224 13.5723 13.5723 k = 0.4286 0.2332 0.1615 ( 981 PWs) bands (ev): -4.5598 -4.5598 -1.9082 -1.9082 5.1005 5.1005 5.6316 5.6316 6.2160 6.2160 6.8968 6.8968 7.2660 7.2660 8.0421 8.0421 13.4634 13.4634 k = 0.4167 0.2267 0.1570 ( 981 PWs) bands (ev): -4.6064 -4.6064 -1.8319 -1.8319 5.0839 5.0839 5.6161 5.6161 6.2165 6.2165 6.9272 6.9272 7.3087 7.3087 8.0650 8.0650 13.3469 13.3469 k = 0.4048 0.2203 0.1525 ( 987 PWs) bands (ev): -4.6569 -4.6569 -1.7474 -1.7474 5.0658 5.0658 5.5994 5.5994 6.2154 6.2154 6.9627 6.9627 7.3567 7.3567 8.0909 8.0909 13.2253 13.2253 k = 0.3929 0.2138 0.1480 ( 984 PWs) bands (ev): -4.7102 -4.7102 -1.6555 -1.6555 5.0466 5.0466 5.5817 5.5817 6.2124 6.2124 7.0030 7.0030 7.4097 7.4097 8.1196 8.1196 13.1011 13.1011 k = 0.3810 0.2073 0.1435 ( 978 PWs) bands (ev): -4.7657 -4.7657 -1.5571 -1.5571 5.0266 5.0266 5.5634 5.5634 6.2073 6.2073 7.0481 7.0481 7.4673 7.4673 8.1510 8.1510 12.9761 12.9761 k = 0.3690 0.2008 0.1390 ( 978 PWs) bands (ev): -4.8226 -4.8226 -1.4529 -1.4529 5.0061 5.0061 5.5448 5.5448 6.1998 6.1998 7.0977 7.0977 7.5291 7.5291 8.1847 8.1847 12.8517 12.8517 k = 0.3571 0.1943 0.1346 ( 966 PWs) bands (ev): -4.8805 -4.8805 -1.3436 -1.3436 4.9852 4.9852 5.5260 5.5260 6.1899 6.1899 7.1515 7.1515 7.5949 7.5949 8.2206 8.2206 12.7293 12.7293 k = 0.3452 0.1879 0.1301 ( 969 PWs) bands (ev): -4.9387 -4.9387 -1.2297 -1.2297 4.9642 4.9642 5.5073 5.5073 6.1775 6.1775 7.2090 7.2090 7.6643 7.6643 8.2584 8.2584 12.6099 12.6099 k = 0.3333 0.1814 0.1256 ( 963 PWs) bands (ev): -4.9969 -4.9969 -1.1117 -1.1117 4.9432 4.9432 5.4889 5.4889 6.1625 6.1625 7.2701 7.2701 7.7370 7.7370 8.2978 8.2978 12.4945 12.4945 k = 0.3214 0.1749 0.1211 ( 963 PWs) bands (ev): -5.0547 -5.0547 -0.9901 -0.9901 4.9224 4.9224 5.4708 5.4708 6.1448 6.1448 7.3342 7.3342 7.8128 7.8128 8.3386 8.3386 12.3841 12.3841 k = 0.3095 0.1684 0.1166 ( 960 PWs) bands (ev): -5.1118 -5.1118 -0.8653 -0.8653 4.9019 4.9019 5.4533 5.4533 6.1243 6.1243 7.4010 7.4010 7.8914 7.8914 8.3806 8.3806 12.2793 12.2793 k = 0.2976 0.1620 0.1121 ( 960 PWs) bands (ev): -5.1679 -5.1679 -0.7377 -0.7377 4.8817 4.8817 5.4364 5.4364 6.1011 6.1011 7.4701 7.4701 7.9727 7.9727 8.4235 8.4235 12.1810 12.1810 k = 0.2857 0.1555 0.1076 ( 960 PWs) bands (ev): -5.2228 -5.2228 -0.6076 -0.6076 4.8619 4.8619 5.4201 5.4201 6.0749 6.0749 7.5410 7.5410 8.0563 8.0563 8.4670 8.4670 12.0898 12.0898 k = 0.2738 0.1490 0.1032 ( 960 PWs) bands (ev): -5.2764 -5.2764 -0.4754 -0.4754 4.8425 4.8425 5.4046 5.4046 6.0457 6.0457 7.6135 7.6135 8.1420 8.1420 8.5110 8.5110 12.0065 12.0065 k = 0.2619 0.1425 0.0987 ( 960 PWs) bands (ev): -5.3284 -5.3284 -0.3414 -0.3414 4.8235 4.8235 5.3899 5.3899 6.0134 6.0134 7.6869 7.6869 8.2296 8.2296 8.5552 8.5552 11.9315 11.9315 k = 0.2500 0.1360 0.0942 ( 960 PWs) bands (ev): -5.3787 -5.3787 -0.2058 -0.2058 4.8049 4.8049 5.3760 5.3760 5.9779 5.9779 7.7609 7.7609 8.3188 8.3188 8.5995 8.5995 11.8655 11.8655 k = 0.2381 0.1296 0.0897 ( 960 PWs) bands (ev): -5.4272 -5.4272 -0.0690 -0.0690 4.7867 4.7867 5.3630 5.3630 5.9391 5.9391 7.8349 7.8349 8.4093 8.4093 8.6439 8.6439 11.8089 11.8089 k = 0.2262 0.1231 0.0852 ( 966 PWs) bands (ev): -5.4739 -5.4739 0.0686 0.0686 4.7689 4.7689 5.3507 5.3507 5.8971 5.8971 7.9083 7.9083 8.5009 8.5009 8.6882 8.6882 11.7620 11.7620 k = 0.2143 0.1166 0.0807 ( 966 PWs) bands (ev): -5.5185 -5.5185 0.2067 0.2067 4.7512 4.7512 5.3394 5.3394 5.8519 5.8519 7.9806 7.9806 8.5932 8.5932 8.7326 8.7326 11.7252 11.7252 k = 0.2024 0.1101 0.0763 ( 966 PWs) bands (ev): -5.5610 -5.5610 0.3450 0.3450 4.7337 4.7337 5.3288 5.3288 5.8036 5.8036 8.0511 8.0511 8.6860 8.6860 8.7772 8.7772 11.6985 11.6985 k = 0.1905 0.1037 0.0718 ( 960 PWs) bands (ev): -5.6014 -5.6014 0.4830 0.4830 4.7162 4.7162 5.3191 5.3191 5.7525 5.7525 8.1192 8.1192 8.7787 8.7787 8.8221 8.8221 11.6820 11.6820 k = 0.1786 0.0972 0.0673 ( 963 PWs) bands (ev): -5.6395 -5.6395 0.6203 0.6203 4.6984 4.6984 5.3102 5.3102 5.6987 5.6987 8.1841 8.1841 8.8676 8.8676 8.8710 8.8710 11.6754 11.6754 k = 0.1667 0.0907 0.0628 ( 963 PWs) bands (ev): -5.6754 -5.6754 0.7564 0.7564 4.6803 4.6803 5.3020 5.3020 5.6428 5.6428 8.2451 8.2451 8.9139 8.9139 8.9625 8.9625 11.6784 11.6784 k = 0.1548 0.0842 0.0583 ( 963 PWs) bands (ev): -5.7090 -5.7090 0.8908 0.8908 4.6615 4.6615 5.2946 5.2946 5.5853 5.5853 8.3018 8.3018 8.9611 8.9611 9.0525 9.0525 11.6906 11.6906 k = 0.1429 0.0777 0.0538 ( 960 PWs) bands (ev): -5.7403 -5.7403 1.0229 1.0229 4.6419 4.6419 5.2879 5.2879 5.5270 5.5270 8.3536 8.3536 9.0092 9.0092 9.1405 9.1405 11.7111 11.7111 k = 0.1310 0.0713 0.0493 ( 966 PWs) bands (ev): -5.7691 -5.7691 1.1519 1.1519 4.6211 4.6211 5.2819 5.2819 5.4686 5.4686 8.4004 8.4004 9.0580 9.0580 9.2259 9.2259 11.7392 11.7392 k = 0.1190 0.0648 0.0449 ( 968 PWs) bands (ev): -5.7956 -5.7956 1.2769 1.2769 4.5988 4.5988 5.2765 5.2765 5.4113 5.4113 8.4420 8.4420 9.1069 9.1069 9.3079 9.3079 11.7735 11.7735 k = 0.1071 0.0583 0.0404 ( 968 PWs) bands (ev): -5.8196 -5.8196 1.3971 1.3971 4.5750 4.5750 5.2718 5.2718 5.3561 5.3561 8.4785 8.4785 9.1553 9.1553 9.3857 9.3857 11.8126 11.8126 k = 0.0952 0.0518 0.0359 ( 962 PWs) bands (ev): -5.8411 -5.8411 1.5113 1.5113 4.5495 4.5495 5.2677 5.2677 5.3041 5.3041 8.5102 8.5102 9.2025 9.2025 9.4585 9.4585 11.8539 11.8539 k = 0.0833 0.0453 0.0314 ( 962 PWs) bands (ev): -5.8601 -5.8601 1.6182 1.6182 4.5225 4.5225 5.2565 5.2565 5.2641 5.2641 8.5373 8.5373 9.2473 9.2473 9.5256 9.5256 11.8936 11.8936 k = 0.0714 0.0389 0.0269 ( 968 PWs) bands (ev): -5.8767 -5.8767 1.7163 1.7163 4.4946 4.4946 5.2141 5.2141 5.2611 5.2611 8.5601 8.5601 9.2888 9.2888 9.5859 9.5859 11.9242 11.9242 k = 0.0595 0.0324 0.0224 ( 965 PWs) bands (ev): -5.8907 -5.8907 1.8040 1.8040 4.4668 4.4668 5.1778 5.1778 5.2585 5.2585 8.5789 8.5789 9.3260 9.3260 9.6387 9.6387 11.9383 11.9383 k = 0.0476 0.0259 0.0179 ( 959 PWs) bands (ev): -5.9021 -5.9021 1.8793 1.8793 4.4404 4.4404 5.1480 5.1480 5.2565 5.2565 8.5939 8.5939 9.3579 9.3579 9.6831 9.6831 11.9390 11.9390 k = 0.0357 0.0194 0.0135 ( 965 PWs) bands (ev): -5.9111 -5.9111 1.9406 1.9406 4.4172 4.4172 5.1249 5.1249 5.2550 5.2550 8.6054 8.6054 9.3837 9.3837 9.7185 9.7185 11.9350 11.9350 k = 0.0238 0.0130 0.0090 ( 965 PWs) bands (ev): -5.9175 -5.9175 1.9859 1.9859 4.3990 4.3990 5.1085 5.1085 5.2538 5.2538 8.6136 8.6136 9.4026 9.4026 9.7442 9.7442 11.9306 11.9306 k = 0.0119 0.0065 0.0045 ( 965 PWs) bands (ev): -5.9213 -5.9213 2.0137 2.0137 4.3872 4.3872 5.0987 5.0987 5.2532 5.2532 8.6184 8.6184 9.4142 9.4142 9.7598 9.7598 11.9276 11.9276 k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -5.9226 -5.9226 2.0231 2.0231 4.3832 4.3832 5.0954 5.0954 5.2530 5.2530 8.6200 8.6200 9.4181 9.4181 9.7651 9.7651 11.9266 11.9266 k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -5.9226 -5.9226 2.0231 2.0231 4.3832 4.3832 5.0954 5.0954 5.2530 5.2530 8.6200 8.6200 9.4181 9.4181 9.7651 9.7651 11.9266 11.9266 k = 0.0068-0.0044-0.0118 ( 965 PWs) bands (ev): -5.9212 -5.9212 2.0162 2.0162 4.3845 4.3845 5.0960 5.0960 5.2535 5.2535 8.6195 8.6195 9.4157 9.4157 9.7613 9.7613 11.9210 11.9210 k = 0.0137-0.0089-0.0236 ( 965 PWs) bands (ev): -5.9170 -5.9170 1.9958 1.9958 4.3881 4.3881 5.0976 5.0976 5.2553 5.2553 8.6179 8.6179 9.4085 9.4085 9.7503 9.7503 11.8980 11.8980 k = 0.0205-0.0133-0.0353 ( 961 PWs) bands (ev): -5.9099 -5.9099 1.9621 1.9621 4.3937 4.3937 5.0995 5.0995 5.2593 5.2593 8.6147 8.6147 9.3956 9.3956 9.7331 9.7331 11.8524 11.8524 k = 0.0274-0.0177-0.0471 ( 961 PWs) bands (ev): -5.9000 -5.9000 1.9161 1.9161 4.4005 4.4005 5.1005 5.1005 5.2666 5.2666 8.6091 8.6091 9.3757 9.3757 9.7114 9.7114 11.7902 11.7902 k = 0.0342-0.0221-0.0589 ( 961 PWs) bands (ev): -5.8873 -5.8873 1.8585 1.8585 4.4075 4.4075 5.0999 5.0999 5.2784 5.2784 8.6002 8.6002 9.3475 9.3475 9.6871 9.6871 11.7183 11.7183 k = 0.0411-0.0266-0.0707 ( 957 PWs) bands (ev): -5.8718 -5.8718 1.7904 1.7904 4.4137 4.4137 5.0975 5.0975 5.2953 5.2953 8.5867 8.5867 9.3098 9.3098 9.6625 9.6625 11.6415 11.6415 k = 0.0479-0.0310-0.0825 ( 959 PWs) bands (ev): -5.8535 -5.8535 1.7130 1.7130 4.4177 4.4177 5.0939 5.0939 5.3173 5.3173 8.5671 8.5671 9.2618 9.2618 9.6393 9.6393 11.5633 11.5633 k = 0.0548-0.0354-0.0942 ( 959 PWs) bands (ev): -5.8323 -5.8323 1.6272 1.6272 4.4181 4.4181 5.0903 5.0903 5.3438 5.3438 8.5403 8.5403 9.2035 9.2035 9.6193 9.6193 11.4866 11.4866 k = 0.0616-0.0399-0.1060 ( 961 PWs) bands (ev): -5.8084 -5.8084 1.5341 1.5341 4.4136 4.4136 5.0882 5.0882 5.3740 5.3740 8.5049 8.5049 9.1352 9.1352 9.6035 9.6035 11.4134 11.4134 k = 0.0685-0.0443-0.1178 ( 959 PWs) bands (ev): -5.7817 -5.7817 1.4347 1.4347 4.4028 4.4028 5.0891 5.0891 5.4072 5.4072 8.4602 8.4602 9.0579 9.0579 9.5931 9.5931 11.3450 11.3450 k = 0.0753-0.0487-0.1296 ( 959 PWs) bands (ev): -5.7522 -5.7522 1.3299 1.3299 4.3847 4.3847 5.0943 5.0943 5.4427 5.4427 8.4061 8.4061 8.9723 8.9723 9.5889 9.5889 11.2825 11.2825 k = 0.0822-0.0532-0.1414 ( 955 PWs) bands (ev): -5.7199 -5.7199 1.2206 1.2206 4.3588 4.3588 5.1046 5.1046 5.4796 5.4796 8.3431 8.3431 8.8795 8.8795 9.5914 9.5914 11.2266 11.2266 k = 0.0890-0.0576-0.1531 ( 957 PWs) bands (ev): -5.6848 -5.6848 1.1074 1.1074 4.3248 4.3248 5.1203 5.1203 5.5175 5.5175 8.2721 8.2721 8.7806 8.7806 9.6007 9.6007 11.1778 11.1778 k = 0.0959-0.0620-0.1649 ( 957 PWs) bands (ev): -5.6470 -5.6470 0.9911 0.9911 4.2831 4.2831 5.1415 5.1415 5.5554 5.5554 8.1945 8.1945 8.6768 8.6768 9.6166 9.6166 11.1364 11.1364 k = 0.1027-0.0664-0.1767 ( 955 PWs) bands (ev): -5.6065 -5.6065 0.8723 0.8723 4.2343 4.2343 5.1676 5.1676 5.5930 5.5930 8.1119 8.1119 8.5693 8.5693 9.6388 9.6388 11.1024 11.1024 k = 0.1096-0.0709-0.1885 ( 957 PWs) bands (ev): -5.5632 -5.5632 0.7514 0.7514 4.1791 4.1791 5.1982 5.1982 5.6293 5.6293 8.0259 8.0259 8.4595 8.4595 9.6668 9.6668 11.0760 11.0760 k = 0.1164-0.0753-0.2003 ( 957 PWs) bands (ev): -5.5172 -5.5172 0.6291 0.6291 4.1181 4.1181 5.2325 5.2325 5.6636 5.6636 7.9382 7.9382 8.3487 8.3487 9.7001 9.7001 11.0570 11.0570 k = 0.1233-0.0797-0.2121 ( 959 PWs) bands (ev): -5.4685 -5.4685 0.5056 0.5056 4.0522 4.0522 5.2699 5.2699 5.6950 5.6950 7.8504 7.8504 8.2383 8.2383 9.7383 9.7383 11.0454 11.0454 k = 0.1301-0.0842-0.2238 ( 957 PWs) bands (ev): -5.4172 -5.4172 0.3815 0.3815 3.9821 3.9821 5.3096 5.3096 5.7225 5.7225 7.7640 7.7640 8.1298 8.1298 9.7808 9.7808 11.0410 11.0410 k = 0.1370-0.0886-0.2356 ( 961 PWs) bands (ev): -5.3632 -5.3632 0.2570 0.2570 3.9083 3.9083 5.3508 5.3508 5.7450 5.7450 7.6802 7.6802 8.0251 8.0251 9.8274 9.8274 11.0437 11.0437 k = 0.1438-0.0930-0.2474 ( 959 PWs) bands (ev): -5.3065 -5.3065 0.1324 0.1324 3.8315 3.8315 5.3926 5.3926 5.7611 5.7611 7.6003 7.6003 7.9260 7.9260 9.8778 9.8778 11.0533 11.0533 k = 0.1507-0.0974-0.2592 ( 959 PWs) bands (ev): -5.2473 -5.2473 0.0081 0.0081 3.7520 3.7520 5.4340 5.4340 5.7697 5.7697 7.5249 7.5249 7.8351 7.8351 9.9317 9.9317 11.0695 11.0695 k = 0.1575-0.1019-0.2710 ( 959 PWs) bands (ev): -5.1854 -5.1854 -0.1158 -0.1158 3.6704 3.6704 5.4738 5.4738 5.7695 5.7695 7.4546 7.4546 7.7550 7.7550 9.9888 9.9888 11.0921 11.0921 k = 0.1644-0.1063-0.2827 ( 961 PWs) bands (ev): -5.1210 -5.1210 -0.2389 -0.2389 3.5872 3.5872 5.5105 5.5105 5.7595 5.7595 7.3893 7.3893 7.6888 7.6888 10.0491 10.0491 11.1210 11.1210 k = 0.1712-0.1107-0.2945 ( 963 PWs) bands (ev): -5.0541 -5.0541 -0.3612 -0.3612 3.5025 3.5025 5.5424 5.5424 5.7392 5.7392 7.3293 7.3293 7.6392 7.6392 10.1124 10.1124 11.1560 11.1560 k = 0.1781-0.1152-0.3063 ( 961 PWs) bands (ev): -4.9846 -4.9846 -0.4824 -0.4824 3.4169 3.4169 5.5668 5.5668 5.7092 5.7092 7.2757 7.2757 7.6075 7.6075 10.1784 10.1784 11.1968 11.1968 k = 0.1849-0.1196-0.3181 ( 959 PWs) bands (ev): -4.9127 -4.9127 -0.6023 -0.6023 3.3306 3.3306 5.5795 5.5795 5.6722 5.6722 7.2304 7.2304 7.5940 7.5940 10.2472 10.2472 11.2432 11.2432 k = 0.1918-0.1240-0.3299 ( 961 PWs) bands (ev): -4.8384 -4.8384 -0.7208 -0.7208 3.2439 3.2439 5.5694 5.5694 5.6381 5.6381 7.1961 7.1961 7.5974 7.5974 10.3185 10.3185 11.2951 11.2951 k = 0.1986-0.1285-0.3416 ( 965 PWs) bands (ev): -4.7617 -4.7617 -0.8378 -0.8378 3.1571 3.1571 5.5258 5.5258 5.6171 5.6171 7.1751 7.1751 7.6162 7.6162 10.3923 10.3923 11.3523 11.3523 k = 0.2055-0.1329-0.3534 ( 965 PWs) bands (ev): -4.6827 -4.6827 -0.9531 -0.9531 3.0704 3.0704 5.4622 5.4622 5.5962 5.5962 7.1693 7.1693 7.6484 7.6484 10.4685 10.4685 11.4146 11.4146 k = 0.2123-0.1373-0.3652 ( 965 PWs) bands (ev): -4.6014 -4.6014 -1.0667 -1.0667 2.9840 2.9840 5.3889 5.3889 5.5663 5.5663 7.1794 7.1794 7.6922 7.6922 10.5470 10.5470 11.4818 11.4818 k = 0.2192-0.1417-0.3770 ( 965 PWs) bands (ev): -4.5179 -4.5179 -1.1784 -1.1784 2.8982 2.8982 5.3094 5.3094 5.5256 5.5256 7.2052 7.2052 7.7462 7.7462 10.6277 10.6277 11.5539 11.5539 k = 0.2260-0.1462-0.3888 ( 969 PWs) bands (ev): -4.4322 -4.4322 -1.2881 -1.2881 2.8132 2.8132 5.2257 5.2257 5.4750 5.4750 7.2457 7.2457 7.8090 7.8090 10.7105 10.7105 11.6305 11.6305 k = 0.2329-0.1506-0.4005 ( 967 PWs) bands (ev): -4.3444 -4.3444 -1.3958 -1.3958 2.7292 2.7292 5.1390 5.1390 5.4159 5.4159 7.2994 7.2994 7.8795 7.8795 10.7953 10.7953 11.7116 11.7116 k = 0.2397-0.1550-0.4123 ( 971 PWs) bands (ev): -4.2546 -4.2546 -1.5013 -1.5013 2.6462 2.6462 5.0503 5.0503 5.3498 5.3498 7.3647 7.3647 7.9568 7.9568 10.8820 10.8820 11.7971 11.7971 k = 0.2466-0.1595-0.4241 ( 977 PWs) bands (ev): -4.1628 -4.1628 -1.6047 -1.6047 2.5646 2.5646 4.9604 4.9604 5.2784 5.2784 7.4400 7.4400 8.0401 8.0401 10.9704 10.9704 11.8867 11.8867 k = 0.2534-0.1639-0.4359 ( 979 PWs) bands (ev): -4.0692 -4.0692 -1.7058 -1.7058 2.4844 2.4844 4.8698 4.8698 5.2032 5.2032 7.5240 7.5240 8.1289 8.1289 11.0605 11.0605 11.9804 11.9804 k = 0.2603-0.1683-0.4477 ( 971 PWs) bands (ev): -3.9738 -3.9738 -1.8045 -1.8045 2.4059 2.4059 4.7791 4.7791 5.1253 5.1253 7.6153 7.6153 8.2226 8.2226 11.1522 11.1522 12.0778 12.0778 k = 0.2671-0.1727-0.4594 ( 967 PWs) bands (ev): -3.8767 -3.8767 -1.9009 -1.9009 2.3290 2.3290 4.6888 4.6888 5.0457 5.0457 7.7131 7.7131 8.3209 8.3209 11.2451 11.2451 12.1788 12.1788 k = 0.2740-0.1772-0.4712 ( 967 PWs) bands (ev): -3.7781 -3.7781 -1.9949 -1.9949 2.2541 2.2541 4.5992 4.5992 4.9651 4.9651 7.8164 7.8164 8.4233 8.4233 11.3393 11.3393 12.2830 12.2830 k = 0.2808-0.1816-0.4830 ( 969 PWs) bands (ev): -3.6780 -3.6780 -2.0863 -2.0863 2.1812 2.1812 4.5105 4.5105 4.8843 4.8843 7.9246 7.9246 8.5296 8.5296 11.4345 11.4345 12.3897 12.3897 k = 0.2877-0.1860-0.4948 ( 971 PWs) bands (ev): -3.5766 -3.5766 -2.1753 -2.1753 2.1105 2.1105 4.4231 4.4231 4.8036 4.8036 8.0371 8.0371 8.6395 8.6395 11.5303 11.5303 12.4979 12.4979 k = 0.2945-0.1905-0.5066 ( 971 PWs) bands (ev): -3.4740 -3.4740 -2.2617 -2.2617 2.0420 2.0420 4.3372 4.3372 4.7236 4.7236 8.1532 8.1532 8.7528 8.7528 11.6265 11.6265 12.6045 12.6045 k = 0.3014-0.1949-0.5183 ( 975 PWs) bands (ev): -3.3705 -3.3705 -2.3456 -2.3456 1.9759 1.9759 4.2530 4.2530 4.6444 4.6444 8.2725 8.2725 8.8692 8.8692 11.7224 11.7224 12.6995 12.6995 k = 0.3082-0.1993-0.5301 ( 973 PWs) bands (ev): -3.2661 -3.2661 -2.4267 -2.4267 1.9123 1.9123 4.1705 4.1705 4.5665 4.5665 8.3946 8.3946 8.9887 8.9887 11.8170 11.8170 12.7386 12.7386 k = 0.3150-0.2038-0.5419 ( 975 PWs) bands (ev): -3.1611 -3.1611 -2.5053 -2.5053 1.8514 1.8514 4.0900 4.0900 4.4899 4.4899 8.5188 8.5188 9.1108 9.1108 11.9077 11.9077 12.6299 12.6299 k = 0.3219-0.2082-0.5537 ( 967 PWs) bands (ev): -3.0556 -3.0556 -2.5811 -2.5811 1.7933 1.7933 4.0115 4.0115 4.4149 4.4149 8.6448 8.6448 9.2355 9.2355 11.9853 11.9853 12.4433 12.4433 k = 0.3287-0.2126-0.5655 ( 965 PWs) bands (ev): -2.9501 -2.9501 -2.6540 -2.6540 1.7380 1.7380 3.9351 3.9351 4.3415 4.3415 8.7718 8.7718 9.3623 9.3623 12.0043 12.0043 12.2968 12.2968 k = 0.3356-0.2170-0.5772 ( 967 PWs) bands (ev): -2.8451 -2.8451 -2.7237 -2.7237 1.6857 1.6857 3.8610 3.8610 4.2700 4.2700 8.8992 8.8992 9.4909 9.4909 11.8774 11.8774 12.2953 12.2953 k = 0.3424-0.2215-0.5890 ( 965 PWs) bands (ev): -2.7956 -2.7956 -2.7356 -2.7356 1.6365 1.6365 3.7891 3.7891 4.2003 4.2003 9.0259 9.0259 9.6207 9.6207 11.6817 11.6817 12.3674 12.3674 k = 0.3493-0.2259-0.6008 ( 961 PWs) bands (ev): -2.8584 -2.8584 -2.6328 -2.6328 1.5906 1.5906 3.7196 3.7196 4.1325 4.1325 9.1506 9.1506 9.7511 9.7511 11.4787 11.4787 12.4549 12.4549 k = 0.3561-0.2303-0.6126 ( 965 PWs) bands (ev): -2.9203 -2.9203 -2.5291 -2.5291 1.5480 1.5480 3.6525 3.6525 4.0668 4.0668 9.2712 9.2712 9.8806 9.8806 11.2838 11.2838 12.5461 12.5461 k = 0.3630-0.2348-0.6244 ( 965 PWs) bands (ev): -2.9795 -2.9795 -2.4265 -2.4265 1.5089 1.5089 3.5877 3.5877 4.0032 4.0032 9.3842 9.3842 10.0070 10.0070 11.1058 11.1058 12.6380 12.6380 k = 0.3698-0.2392-0.6362 ( 964 PWs) bands (ev): -3.0360 -3.0360 -2.3253 -2.3253 1.4734 1.4734 3.5255 3.5255 3.9417 3.9417 9.4838 9.4838 10.1262 10.1262 10.9559 10.9559 12.7290 12.7290 k = 0.6302 0.0329-0.4478 ( 964 PWs) bands (ev): -3.0360 -3.0360 -2.3253 -2.3253 1.4734 1.4734 3.5255 3.5255 3.9417 3.9417 9.4838 9.4838 10.1262 10.1262 10.9559 10.9559 12.7290 12.7290 k = 0.6233 0.0455-0.4478 ( 964 PWs) bands (ev): -3.0897 -3.0897 -2.2261 -2.2261 1.4415 1.4415 3.4657 3.4657 3.8824 3.8824 9.5600 9.5600 10.2307 10.2307 10.8517 10.8517 12.8184 12.8184 k = 0.6165 0.0581-0.4478 ( 964 PWs) bands (ev): -3.1406 -3.1406 -2.1292 -2.1292 1.4134 1.4134 3.4084 3.4084 3.8253 3.8253 9.5983 9.5983 10.3131 10.3131 10.8155 10.8155 12.9056 12.9056 k = 0.6096 0.0707-0.4478 ( 962 PWs) bands (ev): -3.1886 -3.1886 -2.0351 -2.0351 1.3892 1.3892 3.3536 3.3536 3.7705 3.7705 9.5853 9.5853 10.3800 10.3800 10.8536 10.8536 12.9902 12.9902 k = 0.6028 0.0833-0.4478 ( 960 PWs) bands (ev): -3.2338 -3.2338 -1.9442 -1.9442 1.3687 1.3687 3.3013 3.3013 3.7180 3.7180 9.5218 9.5218 10.4522 10.4522 10.9442 10.9442 13.0716 13.0716 k = 0.5959 0.0958-0.4478 ( 962 PWs) bands (ev): -3.2760 -3.2760 -1.8569 -1.8569 1.3522 1.3522 3.2515 3.2515 3.6680 3.6680 9.4228 9.4228 10.5396 10.5396 11.0621 11.0621 13.1494 13.1494 k = 0.5891 0.1084-0.4478 ( 962 PWs) bands (ev): -3.3155 -3.3155 -1.7737 -1.7737 1.3394 1.3394 3.2042 3.2042 3.6206 3.6206 9.3048 9.3048 10.6390 10.6390 11.1932 11.1932 13.2234 13.2234 k = 0.5822 0.1210-0.4478 ( 962 PWs) bands (ev): -3.3520 -3.3520 -1.6950 -1.6950 1.3304 1.3304 3.1595 3.1595 3.5757 3.5757 9.1794 9.1794 10.7451 10.7451 11.3305 11.3305 13.2931 13.2931 k = 0.5754 0.1336-0.4478 ( 962 PWs) bands (ev): -3.3856 -3.3856 -1.6213 -1.6213 1.3249 1.3249 3.1174 3.1174 3.5337 3.5337 9.0536 9.0536 10.8533 10.8533 11.4703 11.4703 13.3582 13.3582 k = 0.5685 0.1462-0.4478 ( 962 PWs) bands (ev): -3.4163 -3.4163 -1.5529 -1.5529 1.3226 1.3226 3.0780 3.0780 3.4945 3.4945 8.9317 8.9317 10.9607 10.9607 11.6103 11.6103 13.4184 13.4184 k = 0.5617 0.1588-0.4478 ( 968 PWs) bands (ev): -3.4441 -3.4441 -1.4902 -1.4902 1.3233 1.3233 3.0412 3.0412 3.4584 3.4584 8.8166 8.8166 11.0648 11.0648 11.7485 11.7485 13.4734 13.4734 k = 0.5548 0.1714-0.4478 ( 962 PWs) bands (ev): -3.4690 -3.4690 -1.4334 -1.4334 1.3265 1.3265 3.0073 3.0073 3.4255 3.4255 8.7100 8.7100 11.1637 11.1637 11.8829 11.8829 13.5231 13.5231 k = 0.5480 0.1840-0.4478 ( 966 PWs) bands (ev): -3.4910 -3.4910 -1.3830 -1.3830 1.3316 1.3316 2.9765 2.9765 3.3960 3.3960 8.6134 8.6134 11.2557 11.2557 12.0116 12.0116 13.5671 13.5671 k = 0.5411 0.1966-0.4478 ( 970 PWs) bands (ev): -3.5100 -3.5100 -1.3389 -1.3389 1.3380 1.3380 2.9489 2.9489 3.3700 3.3700 8.5279 8.5279 11.3393 11.3393 12.1322 12.1322 13.6055 13.6055 k = 0.5343 0.2091-0.4478 ( 972 PWs) bands (ev): -3.5262 -3.5262 -1.3014 -1.3014 1.3450 1.3450 2.9248 2.9248 3.3477 3.3477 8.4541 8.4541 11.4129 11.4129 12.2422 12.2422 13.6380 13.6380 k = 0.5274 0.2217-0.4478 ( 974 PWs) bands (ev): -3.5394 -3.5394 -1.2707 -1.2707 1.3521 1.3521 2.9046 2.9046 3.3292 3.3292 8.3930 8.3930 11.4754 11.4754 12.3386 12.3386 13.6645 13.6645 k = 0.5206 0.2343-0.4478 ( 976 PWs) bands (ev): -3.5497 -3.5497 -1.2467 -1.2467 1.3584 1.3584 2.8884 2.8884 3.3147 3.3147 8.3448 8.3448 11.5253 11.5253 12.4182 12.4182 13.6852 13.6852 k = 0.5137 0.2469-0.4478 ( 978 PWs) bands (ev): -3.5570 -3.5570 -1.2296 -1.2296 1.3634 1.3634 2.8766 2.8766 3.3043 3.3043 8.3102 8.3102 11.5618 11.5618 12.4781 12.4781 13.6999 13.6999 k = 0.5069 0.2595-0.4478 ( 978 PWs) bands (ev): -3.5614 -3.5614 -1.2193 -1.2193 1.3666 1.3666 2.8694 2.8694 3.2980 3.2980 8.2892 8.2892 11.5840 11.5840 12.5152 12.5152 13.7087 13.7087 k = 0.5000 0.2721-0.4478 ( 978 PWs) bands (ev): -3.5629 -3.5629 -1.2159 -1.2159 1.3677 1.3677 2.8670 2.8670 3.2959 3.2959 8.2822 8.2822 11.5915 11.5915 12.5279 12.5279 13.7117 13.7117 k = 0.5000 0.2721-0.4478 ( 978 PWs) bands (ev): -3.5629 -3.5629 -1.2159 -1.2159 1.3677 1.3677 2.8670 2.8670 3.2959 3.2959 8.2822 8.2822 11.5915 11.5915 12.5279 12.5279 13.7117 13.7117 k = 0.5077 0.2763-0.4367 ( 978 PWs) bands (ev): -3.5620 -3.5620 -1.2192 -1.2192 1.3664 1.3664 2.8709 2.8709 3.2989 3.2989 8.2866 8.2866 11.5829 11.5829 12.5202 12.5202 13.7081 13.7081 k = 0.5153 0.2804-0.4256 ( 978 PWs) bands (ev): -3.5595 -3.5595 -1.2292 -1.2292 1.3628 1.3628 2.8827 2.8827 3.3079 3.3079 8.2997 8.2997 11.5573 11.5573 12.4977 12.4977 13.6973 13.6973 k = 0.5230 0.2846-0.4145 ( 976 PWs) bands (ev): -3.5552 -3.5552 -1.2457 -1.2457 1.3573 1.3573 2.9015 2.9015 3.3230 3.3230 8.3215 8.3215 11.5155 11.5155 12.4612 12.4612 13.6795 13.6795 k = 0.5306 0.2888-0.4034 ( 976 PWs) bands (ev): -3.5494 -3.5494 -1.2685 -1.2685 1.3504 1.3504 2.9266 2.9266 3.3444 3.3444 8.3517 8.3517 11.4585 11.4585 12.4121 12.4121 13.6548 13.6548 k = 0.5383 0.2929-0.3924 ( 978 PWs) bands (ev): -3.5421 -3.5421 -1.2974 -1.2974 1.3430 1.3430 2.9569 2.9569 3.3723 3.3723 8.3901 8.3901 11.3876 11.3876 12.3521 12.3521 13.6232 13.6232 k = 0.5459 0.2971-0.3813 ( 978 PWs) bands (ev): -3.5333 -3.5333 -1.3321 -1.3321 1.3359 1.3359 2.9912 2.9912 3.4068 3.4068 8.4364 8.4364 11.3043 11.3043 12.2829 12.2829 13.5851 13.5851 k = 0.5536 0.3013-0.3702 ( 978 PWs) bands (ev): -3.5233 -3.5233 -1.3722 -1.3722 1.3299 1.3299 3.0285 3.0285 3.4479 3.4479 8.4901 8.4901 11.2104 11.2104 12.2065 12.2065 13.5406 13.5406 k = 0.5613 0.3054-0.3591 ( 978 PWs) bands (ev): -3.5121 -3.5121 -1.4170 -1.4170 1.3257 1.3257 3.0681 3.0681 3.4954 3.4954 8.5506 8.5506 11.1073 11.1073 12.1247 12.1247 13.4902 13.4902 k = 0.5689 0.3096-0.3480 ( 976 PWs) bands (ev): -3.5000 -3.5000 -1.4661 -1.4661 1.3238 1.3238 3.1093 3.1093 3.5491 3.5491 8.6173 8.6173 10.9967 10.9967 12.0394 12.0394 13.4341 13.4341 k = 0.5766 0.3138-0.3370 ( 976 PWs) bands (ev): -3.4874 -3.4874 -1.5187 -1.5187 1.3248 1.3248 3.1518 3.1518 3.6084 3.6084 8.6891 8.6891 10.8799 10.8799 11.9524 11.9524 13.3727 13.3727 k = 0.5842 0.3179-0.3259 ( 976 PWs) bands (ev): -3.4744 -3.4744 -1.5741 -1.5741 1.3290 1.3290 3.1955 3.1955 3.6728 3.6728 8.7648 8.7648 10.7585 10.7585 11.8657 11.8657 13.3065 13.3065 k = 0.5919 0.3221-0.3148 ( 976 PWs) bands (ev): -3.4615 -3.4615 -1.6313 -1.6313 1.3367 1.3367 3.2405 3.2405 3.7417 3.7417 8.8429 8.8429 10.6337 10.6337 11.7813 11.7813 13.2357 13.2357 k = 0.5995 0.3263-0.3037 ( 974 PWs) bands (ev): -3.4493 -3.4493 -1.6895 -1.6895 1.3480 1.3480 3.2869 3.2869 3.8144 3.8144 8.9213 8.9213 10.5067 10.5067 11.7017 11.7017 13.1609 13.1609 k = 0.6072 0.3304-0.2926 ( 972 PWs) bands (ev): -3.4383 -3.4383 -1.7475 -1.7475 1.3630 1.3630 3.3349 3.3349 3.8902 3.8902 8.9975 8.9975 10.3787 10.3787 11.6293 11.6293 13.0824 13.0824 k = 0.6148 0.3346-0.2815 ( 971 PWs) bands (ev): -3.4293 -3.4293 -1.8041 -1.8041 1.3818 1.3818 3.3846 3.3846 3.9689 3.9689 9.0681 9.0681 10.2509 10.2509 11.5674 11.5674 13.0005 13.0005 k = 0.6225 0.3388-0.2705 ( 968 PWs) bands (ev): -3.4230 -3.4230 -1.8582 -1.8582 1.4044 1.4044 3.4361 3.4361 4.0498 4.0498 9.1293 9.1293 10.1249 10.1249 11.5193 11.5193 12.9158 12.9158 k = 0.6302 0.3429-0.2594 ( 966 PWs) bands (ev): -3.4205 -3.4205 -1.9082 -1.9082 1.4307 1.4307 3.4895 3.4895 4.1328 4.1328 9.1762 9.1762 10.0022 10.0022 11.4888 11.4888 12.8286 12.8286 k = 0.6302 0.3429-0.2594 ( 966 PWs) bands (ev): -3.4205 -3.4205 -1.9082 -1.9082 1.4307 1.4307 3.4895 3.4895 4.1328 4.1328 9.1762 9.1762 10.0022 10.0022 11.4888 11.4888 12.8286 12.8286 k = 0.6262 0.3408-0.2458 ( 964 PWs) bands (ev): -3.4429 -3.4429 -1.9048 -1.9048 1.4303 1.4303 3.5240 3.5240 4.1870 4.1870 9.2091 9.2091 9.9460 9.9460 11.4959 11.4959 12.8173 12.8173 k = 0.6223 0.3386-0.2322 ( 968 PWs) bands (ev): -3.4719 -3.4719 -1.8987 -1.8987 1.4409 1.4409 3.5609 3.5609 4.2438 4.2438 9.2346 9.2346 9.8889 9.8889 11.5054 11.5054 12.7817 12.7817 k = 0.6183 0.3365-0.2187 ( 966 PWs) bands (ev): -3.5061 -3.5061 -1.8913 -1.8913 1.4628 1.4628 3.6003 3.6003 4.3029 4.3029 9.2502 9.2502 9.8320 9.8320 11.5177 11.5177 12.7230 12.7230 k = 0.6144 0.3343-0.2051 ( 968 PWs) bands (ev): -3.5444 -3.5444 -1.8838 -1.8838 1.4963 1.4963 3.6423 3.6423 4.3646 4.3646 9.2532 9.2532 9.7763 9.7763 11.5336 11.5336 12.6438 12.6438 k = 0.6104 0.3322-0.1915 ( 968 PWs) bands (ev): -3.5858 -3.5858 -1.8773 -1.8773 1.5413 1.5413 3.6867 3.6867 4.4286 4.4286 9.2411 9.2411 9.7229 9.7229 11.5539 11.5539 12.5474 12.5474 k = 0.6065 0.3300-0.1780 ( 973 PWs) bands (ev): -3.6295 -3.6295 -1.8725 -1.8725 1.5978 1.5978 3.7336 3.7336 4.4949 4.4949 9.2122 9.2122 9.6718 9.6718 11.5792 11.5792 12.4369 12.4369 k = 0.6026 0.3279-0.1644 ( 971 PWs) bands (ev): -3.6746 -3.6746 -1.8699 -1.8699 1.6657 1.6657 3.7831 3.7831 4.5636 4.5636 9.1667 9.1667 9.6216 9.6216 11.6095 11.6095 12.3157 12.3157 k = 0.5986 0.3257-0.1508 ( 969 PWs) bands (ev): -3.7205 -3.7205 -1.8699 -1.8699 1.7444 1.7444 3.8350 3.8350 4.6346 4.6346 9.1062 9.1062 9.5697 9.5697 11.6432 11.6432 12.1880 12.1880 k = 0.5947 0.3236-0.1373 ( 969 PWs) bands (ev): -3.7668 -3.7668 -1.8726 -1.8726 1.8337 1.8337 3.8893 3.8893 4.7080 4.7080 9.0332 9.0332 9.5132 9.5132 11.6739 11.6739 12.0622 12.0622 k = 0.5907 0.3215-0.1237 ( 969 PWs) bands (ev): -3.8129 -3.8129 -1.8779 -1.8779 1.9329 1.9329 3.9461 3.9461 4.7836 4.7836 8.9503 8.9503 9.4494 9.4494 11.6764 11.6764 11.9645 11.9645 k = 0.5868 0.3193-0.1101 ( 973 PWs) bands (ev): -3.8585 -3.8585 -1.8857 -1.8857 2.0416 2.0416 4.0052 4.0052 4.8615 4.8615 8.8596 8.8596 9.3768 9.3768 11.6023 11.6023 11.9441 11.9441 k = 0.5828 0.3172-0.0966 ( 973 PWs) bands (ev): -3.9033 -3.9033 -1.8957 -1.8957 2.1591 2.1591 4.0668 4.0668 4.9417 4.9417 8.7628 8.7628 9.2946 9.2946 11.4638 11.4638 11.9889 11.9889 k = 0.5789 0.3150-0.0830 ( 969 PWs) bands (ev): -3.9470 -3.9470 -1.9075 -1.9075 2.2849 2.2849 4.1305 4.1305 5.0241 5.0241 8.6613 8.6613 9.2026 9.2026 11.2985 11.2985 12.0618 12.0618 k = 0.5749 0.3129-0.0694 ( 971 PWs) bands (ev): -3.9895 -3.9895 -1.9209 -1.9209 2.4183 2.4183 4.1965 4.1965 5.1088 5.1088 8.5560 8.5560 9.1013 9.1013 11.1199 11.1199 12.1489 12.1489 k = 0.5710 0.3107-0.0559 ( 971 PWs) bands (ev): -4.0304 -4.0304 -1.9356 -1.9356 2.5586 2.5586 4.2647 4.2647 5.1956 5.1956 8.4477 8.4477 8.9913 8.9913 10.9330 10.9330 12.2456 12.2456 k = 0.5671 0.3086-0.0423 ( 977 PWs) bands (ev): -4.0698 -4.0698 -1.9512 -1.9512 2.7054 2.7054 4.3349 4.3349 5.2846 5.2846 8.3373 8.3373 8.8736 8.8736 10.7401 10.7401 12.3493 12.3493 k = 0.5631 0.3064-0.0287 ( 973 PWs) bands (ev): -4.1074 -4.1074 -1.9674 -1.9674 2.8581 2.8581 4.4071 4.4071 5.3757 5.3757 8.2253 8.2253 8.7488 8.7488 10.5430 10.5430 12.4585 12.4585 k = 0.5592 0.3043-0.0151 ( 971 PWs) bands (ev): -4.1431 -4.1431 -1.9839 -1.9839 3.0160 3.0160 4.4810 4.4810 5.4688 5.4688 8.1123 8.1123 8.6178 8.6178 10.3430 10.3430 12.5718 12.5718 k = 0.5552 0.3021-0.0016 ( 973 PWs) bands (ev): -4.1768 -4.1768 -2.0005 -2.0005 3.1785 3.1785 4.5567 4.5567 5.5638 5.5638 7.9989 7.9989 8.4816 8.4816 10.1415 10.1415 12.6880 12.6880 k = 0.5513 0.3000 0.0120 ( 975 PWs) bands (ev): -4.2086 -4.2086 -2.0168 -2.0168 3.3452 3.3452 4.6339 4.6339 5.6605 5.6605 7.8856 7.8856 8.3407 8.3407 9.9396 9.9396 12.8059 12.8059 k = 0.5473 0.2978 0.0256 ( 979 PWs) bands (ev): -4.2382 -4.2382 -2.0327 -2.0327 3.5154 3.5154 4.7124 4.7124 5.7586 5.7586 7.7729 7.7729 8.1960 8.1960 9.7385 9.7385 12.9242 12.9242 k = 0.5434 0.2957 0.0391 ( 983 PWs) bands (ev): -4.2656 -4.2656 -2.0480 -2.0480 3.6883 3.6883 4.7920 4.7920 5.8578 5.8578 7.6614 7.6614 8.0484 8.0484 9.5394 9.5394 13.0419 13.0419 k = 0.5394 0.2936 0.0527 ( 983 PWs) bands (ev): -4.2908 -4.2908 -2.0625 -2.0625 3.8632 3.8632 4.8725 4.8725 5.9573 5.9573 7.5514 7.5514 7.8990 7.8990 9.3435 9.3435 13.1575 13.1575 k = 0.5355 0.2914 0.0663 ( 985 PWs) bands (ev): -4.3137 -4.3137 -2.0761 -2.0761 4.0391 4.0391 4.9536 4.9536 6.0562 6.0562 7.4435 7.4435 7.7493 7.7493 9.1518 9.1518 13.2698 13.2698 k = 0.5316 0.2893 0.0798 ( 989 PWs) bands (ev): -4.3343 -4.3343 -2.0885 -2.0885 4.2148 4.2148 5.0352 5.0352 6.1529 6.1529 7.3378 7.3378 7.6018 7.6018 8.9656 8.9656 13.3775 13.3775 k = 0.5276 0.2871 0.0934 ( 992 PWs) bands (ev): -4.3525 -4.3525 -2.0997 -2.0997 4.3885 4.3885 5.1172 5.1172 6.2444 6.2444 7.2341 7.2341 7.4609 7.4609 8.7863 8.7863 13.4789 13.4789 k = 0.5237 0.2850 0.1070 ( 992 PWs) bands (ev): -4.3684 -4.3684 -2.1097 -2.1097 4.5576 4.5576 5.1997 5.1997 6.3256 6.3256 7.1317 7.1317 7.3338 7.3338 8.6153 8.6153 13.5726 13.5726 k = 0.5197 0.2828 0.1205 ( 994 PWs) bands (ev): -4.3818 -4.3818 -2.1182 -2.1182 4.7180 4.7180 5.2838 5.2838 6.3867 6.3867 7.0323 7.0323 7.2301 7.2301 8.4548 8.4548 13.6567 13.6567 k = 0.5158 0.2807 0.1341 ( 994 PWs) bands (ev): -4.3929 -4.3929 -2.1253 -2.1253 4.8638 4.8638 5.3712 5.3712 6.4118 6.4118 6.9447 6.9447 7.1586 7.1586 8.3075 8.3075 13.7296 13.7296 k = 0.5118 0.2785 0.1477 ( 992 PWs) bands (ev): -4.4015 -4.4015 -2.1308 -2.1308 4.9868 4.9868 5.4638 5.4638 6.3860 6.3860 6.8818 6.8818 7.1238 7.1238 8.1779 8.1779 13.7891 13.7891 k = 0.5079 0.2764 0.1612 ( 990 PWs) bands (ev): -4.4076 -4.4076 -2.1348 -2.1348 5.0785 5.0785 5.5595 5.5595 6.3173 6.3173 6.8438 6.8438 7.1213 7.1213 8.0727 8.0727 13.8333 13.8333 k = 0.5039 0.2742 0.1748 ( 990 PWs) bands (ev): -4.4113 -4.4113 -2.1372 -2.1372 5.1340 5.1340 5.6434 5.6434 6.2408 6.2408 6.8226 6.8226 7.1341 7.1341 8.0019 8.0019 13.8607 13.8607 k = 0.5000 0.2721 0.1884 ( 990 PWs) bands (ev): -4.4125 -4.4125 -2.1380 -2.1380 5.1524 5.1524 5.6802 5.6802 6.2053 6.2053 6.8156 6.8156 7.1413 7.1413 7.9766 7.9766 13.8699 13.8699 k = 0.5000-0.3234-0.2239 ( 960 PWs) bands (ev): -3.5733 -3.5733 -2.8246 -2.8246 4.7486 4.7486 4.9030 4.9030 6.4977 6.4977 6.5789 6.5789 7.0653 7.0653 7.3626 7.3626 14.4926 14.4926 k = 0.5087-0.3143-0.2176 ( 962 PWs) bands (ev): -3.5727 -3.5727 -2.8235 -2.8235 4.7440 4.7440 4.8829 4.8829 6.4197 6.4197 6.6603 6.6603 7.0856 7.0856 7.3702 7.3702 14.4506 14.4506 k = 0.5174-0.3052-0.2113 ( 957 PWs) bands (ev): -3.5709 -3.5709 -2.8201 -2.8201 4.7292 4.7292 4.8263 4.8263 6.3151 6.3151 6.7736 6.7736 7.1451 7.1451 7.3936 7.3936 14.3441 14.3441 k = 0.5260-0.2962-0.2050 ( 955 PWs) bands (ev): -3.5678 -3.5678 -2.8144 -2.8144 4.6933 4.6933 4.7508 4.7508 6.2111 6.2111 6.8882 6.8882 7.2391 7.2391 7.4338 7.4338 14.2033 14.2033 k = 0.5347-0.2871-0.1988 ( 957 PWs) bands (ev): -3.5636 -3.5636 -2.8065 -2.8065 4.5990 4.5990 4.7023 4.7023 6.1087 6.1087 6.9996 6.9996 7.3570 7.3570 7.4965 7.4965 14.0467 14.0467 k = 0.5434-0.2780-0.1925 ( 957 PWs) bands (ev): -3.5582 -3.5582 -2.7963 -2.7963 4.4688 4.4688 4.6659 4.6659 6.0080 6.0080 7.1072 7.1072 7.4731 7.4731 7.6001 7.6001 13.8831 13.8831 k = 0.5521-0.2689-0.1862 ( 957 PWs) bands (ev): -3.5517 -3.5517 -2.7839 -2.7839 4.3238 4.3238 4.6271 4.6271 5.9089 5.9089 7.2116 7.2116 7.5691 7.5691 7.7556 7.7556 13.7170 13.7170 k = 0.5607-0.2599-0.1799 ( 957 PWs) bands (ev): -3.5442 -3.5442 -2.7693 -2.7693 4.1704 4.1704 4.5844 4.5844 5.8114 5.8114 7.3140 7.3140 7.6602 7.6602 7.9413 7.9413 13.5509 13.5509 k = 0.5694-0.2508-0.1736 ( 959 PWs) bands (ev): -3.5357 -3.5357 -2.7525 -2.7525 4.0121 4.0121 4.5382 4.5382 5.7156 5.7156 7.4156 7.4156 7.7552 7.7552 8.1432 8.1432 13.3863 13.3863 k = 0.5781-0.2417-0.1674 ( 961 PWs) bands (ev): -3.5262 -3.5262 -2.7335 -2.7335 3.8515 3.8515 4.4892 4.4892 5.6215 5.6215 7.5170 7.5170 7.8557 7.8557 8.3555 8.3555 13.2241 13.2241 k = 0.5868-0.2327-0.1611 ( 966 PWs) bands (ev): -3.5160 -3.5160 -2.7125 -2.7125 3.6902 3.6902 4.4378 4.4378 5.5293 5.5293 7.6189 7.6189 7.9612 7.9612 8.5754 8.5754 13.0652 13.0652 k = 0.5955-0.2236-0.1548 ( 968 PWs) bands (ev): -3.5051 -3.5051 -2.6893 -2.6893 3.5297 3.5297 4.3848 4.3848 5.4389 5.4389 7.7216 7.7216 8.0706 8.0706 8.8011 8.8011 12.9101 12.9101 k = 0.6041-0.2145-0.1485 ( 970 PWs) bands (ev): -3.4935 -3.4935 -2.6640 -2.6640 3.3709 3.3709 4.3306 4.3306 5.3505 5.3505 7.8254 7.8254 8.1829 8.1829 9.0313 9.0313 12.7594 12.7594 k = 0.6128-0.2055-0.1423 ( 976 PWs) bands (ev): -3.4816 -3.4816 -2.6368 -2.6368 3.2146 3.2146 4.2757 4.2757 5.2640 5.2640 7.9302 7.9302 8.2972 8.2972 9.2651 9.2651 12.6135 12.6135 k = 0.6215-0.1964-0.1360 ( 974 PWs) bands (ev): -3.4693 -3.4693 -2.6075 -2.6075 3.0615 3.0615 4.2205 4.2205 5.1796 5.1796 8.0358 8.0358 8.4125 8.4125 9.5016 9.5016 12.4731 12.4731 k = 0.6302-0.1873-0.1297 ( 979 PWs) bands (ev): -3.4568 -3.4568 -2.5763 -2.5763 2.9123 2.9123 4.1654 4.1654 5.0972 5.0972 8.1421 8.1421 8.5282 8.5282 9.7399 9.7399 12.3386 12.3386 k = 0.6388-0.1783-0.1234 ( 976 PWs) bands (ev): -3.4445 -3.4445 -2.5432 -2.5432 2.7674 2.7674 4.1107 4.1107 5.0170 5.0170 8.2485 8.2485 8.6435 8.6435 9.9794 9.9794 12.2107 12.2107 k = 0.6475-0.1692-0.1171 ( 976 PWs) bands (ev): -3.4324 -3.4324 -2.5083 -2.5083 2.6274 2.6274 4.0567 4.0567 4.9389 4.9389 8.3545 8.3545 8.7575 8.7575 10.2192 10.2192 12.0902 12.0902 k = 0.6562-0.1601-0.1109 ( 975 PWs) bands (ev): -3.4208 -3.4208 -2.4716 -2.4716 2.4926 2.4926 4.0035 4.0035 4.8629 4.8629 8.4596 8.4596 8.8697 8.8697 10.4584 10.4584 11.9778 11.9778 k = 0.6649-0.1510-0.1046 ( 975 PWs) bands (ev): -3.4099 -3.4099 -2.4331 -2.4331 2.3635 2.3635 3.9515 3.9515 4.7892 4.7892 8.5628 8.5628 8.9794 8.9794 10.6959 10.6959 11.8746 11.8746 k = 0.6735-0.1420-0.0983 ( 973 PWs) bands (ev): -3.4000 -3.4000 -2.3929 -2.3929 2.2406 2.2406 3.9008 3.9008 4.7177 4.7177 8.6632 8.6632 9.0860 9.0860 10.9301 10.9301 11.7824 11.7824 k = 0.6822-0.1329-0.0920 ( 971 PWs) bands (ev): -3.3915 -3.3915 -2.3511 -2.3511 2.1242 2.1242 3.8515 3.8515 4.6485 4.6485 8.7596 8.7596 9.1891 9.1891 11.1578 11.1578 11.7039 11.7039 k = 0.6909-0.1238-0.0857 ( 971 PWs) bands (ev): -3.3844 -3.3844 -2.3076 -2.3076 2.0147 2.0147 3.8037 3.8037 4.5816 4.5816 8.8504 8.8504 9.2885 9.2885 11.3678 11.3678 11.6502 11.6502 k = 0.6996-0.1148-0.0795 ( 973 PWs) bands (ev): -3.3793 -3.3793 -2.2627 -2.2627 1.9125 1.9125 3.7577 3.7577 4.5170 4.5170 8.9337 8.9337 9.3842 9.3842 11.4891 11.4891 11.6916 11.6916 k = 0.7083-0.1057-0.0732 ( 971 PWs) bands (ev): -3.3763 -3.3763 -2.2162 -2.2162 1.8180 1.8180 3.7134 3.7134 4.4548 4.4548 9.0075 9.0075 9.4767 9.4767 11.4817 11.4817 11.8669 11.8669 k = 0.7169-0.0966-0.0669 ( 971 PWs) bands (ev): -3.3758 -3.3758 -2.1683 -2.1683 1.7316 1.7316 3.6710 3.6710 4.3949 4.3949 9.0698 9.0698 9.5668 9.5668 11.4581 11.4581 12.0621 12.0621 k = 0.7256-0.0876-0.0606 ( 971 PWs) bands (ev): -3.3782 -3.3782 -2.1189 -2.1189 1.6536 1.6536 3.6306 3.6306 4.3375 4.3375 9.1188 9.1188 9.6553 9.6553 11.4427 11.4427 12.2501 12.2501 k = 0.7343-0.0785-0.0543 ( 971 PWs) bands (ev): -3.3835 -3.3835 -2.0682 -2.0682 1.5842 1.5842 3.5921 3.5921 4.2825 4.2825 9.1535 9.1535 9.7430 9.7430 11.4387 11.4387 12.4241 12.4241 k = 0.7430-0.0694-0.0481 ( 969 PWs) bands (ev): -3.3922 -3.3922 -2.0161 -2.0161 1.5238 1.5238 3.5558 3.5558 4.2300 4.2300 9.1739 9.1739 9.8301 9.8301 11.4460 11.4460 12.5804 12.5804 k = 0.7516-0.0603-0.0418 ( 965 PWs) bands (ev): -3.4045 -3.4045 -1.9628 -1.9628 1.4726 1.4726 3.5216 3.5216 4.1801 4.1801 9.1810 9.1810 9.9167 9.9167 11.4633 11.4633 12.7159 12.7159 k = 0.7603-0.0513-0.0355 ( 966 PWs) bands (ev): -3.4205 -3.4205 -1.9082 -1.9082 1.4307 1.4307 3.4895 3.4895 4.1328 4.1328 9.1762 9.1762 10.0022 10.0022 11.4888 11.4888 12.8286 12.8286 Writing output data file Sb.save init_run : 0.09s CPU 0.24s WALL ( 1 calls) electrons : 23.36s CPU 24.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 23.35s CPU 24.20s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 322 calls) cegterg : 21.22s CPU 21.81s WALL ( 328 calls) Called by sum_band: Called by *egterg: h_psi : 9.57s CPU 10.01s WALL ( 5828 calls) s_psi : 0.52s CPU 0.52s WALL ( 5828 calls) g_psi : 0.03s CPU 0.02s WALL ( 5178 calls) cdiaghg : 10.48s CPU 10.76s WALL ( 5500 calls) cegterg:over : 0.59s CPU 0.62s WALL ( 5178 calls) cegterg:upda : 0.52s CPU 0.48s WALL ( 5178 calls) cegterg:last : 0.23s CPU 0.25s WALL ( 1001 calls) cdiaghg:chol : 0.56s CPU 0.59s WALL ( 5500 calls) cdiaghg:inve : 0.16s CPU 0.13s WALL ( 5500 calls) cdiaghg:para : 0.79s CPU 0.79s WALL ( 11000 calls) Called by h_psi: h_psi:vloc : 8.36s CPU 8.82s WALL ( 5828 calls) h_psi:vnl : 1.19s CPU 1.17s WALL ( 5828 calls) add_vuspsi : 0.72s CPU 0.66s WALL ( 5828 calls) General routines calbec : 0.45s CPU 0.50s WALL ( 5828 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 7.65s CPU 8.12s WALL ( 234040 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.08s WALL ( 644 calls) Parallel routines fft_scatter : 4.08s CPU 4.37s WALL ( 234063 calls) PWSCF : 27.93s CPU 43.99s WALL This run was terminated on: 21:13:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=