Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:22:32 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: ./SbAs.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 29 13 4 603 175 31 Max 30 14 5 606 189 34 Sum 1053 475 151 21759 6533 1153 bravais-lattice index = 14 lattice parameter (alat) = 8.1171 a.u. unit-cell volume = 342.1012 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 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)= 8.117138 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.560862 celldm(5)= 0.560862 celldm(6)= 0.560862 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.560862 0.827910 0.000000 ) a(3) = ( 0.560862 0.297491 0.772615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.677443 -0.465081 ) b(2) = ( 0.000000 1.207861 -0.465081 ) b(3) = ( 0.000000 0.000000 1.294306 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 As 5.00 74.92160 As( 1.00) 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= 344 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 2) = ( 0.0104167 -0.0070567 -0.0048446), wk = 0.0029070 k( 3) = ( 0.0208333 -0.0141134 -0.0096892), wk = 0.0029070 k( 4) = ( 0.0312500 -0.0211701 -0.0145338), wk = 0.0029070 k( 5) = ( 0.0416667 -0.0282268 -0.0193784), wk = 0.0029070 k( 6) = ( 0.0520833 -0.0352835 -0.0242230), wk = 0.0029070 k( 7) = ( 0.0625000 -0.0423402 -0.0290675), wk = 0.0029070 k( 8) = ( 0.0729167 -0.0493969 -0.0339121), wk = 0.0029070 k( 9) = ( 0.0833333 -0.0564536 -0.0387567), wk = 0.0029070 k( 10) = ( 0.0937500 -0.0635103 -0.0436013), wk = 0.0029070 k( 11) = ( 0.1041667 -0.0705670 -0.0484459), wk = 0.0029070 k( 12) = ( 0.1145833 -0.0776237 -0.0532905), wk = 0.0029070 k( 13) = ( 0.1250000 -0.0846804 -0.0581351), wk = 0.0029070 k( 14) = ( 0.1354167 -0.0917371 -0.0629797), wk = 0.0029070 k( 15) = ( 0.1458333 -0.0987938 -0.0678243), wk = 0.0029070 k( 16) = ( 0.1562500 -0.1058505 -0.0726689), wk = 0.0029070 k( 17) = ( 0.1666667 -0.1129072 -0.0775135), wk = 0.0029070 k( 18) = ( 0.1770833 -0.1199639 -0.0823581), wk = 0.0029070 k( 19) = ( 0.1875000 -0.1270206 -0.0872026), wk = 0.0029070 k( 20) = ( 0.1979167 -0.1340773 -0.0920472), wk = 0.0029070 k( 21) = ( 0.2083333 -0.1411339 -0.0968918), wk = 0.0029070 k( 22) = ( 0.2187500 -0.1481906 -0.1017364), wk = 0.0029070 k( 23) = ( 0.2291667 -0.1552473 -0.1065810), wk = 0.0029070 k( 24) = ( 0.2395833 -0.1623040 -0.1114256), wk = 0.0029070 k( 25) = ( 0.2500000 -0.1693607 -0.1162702), wk = 0.0029070 k( 26) = ( 0.2604167 -0.1764174 -0.1211148), wk = 0.0029070 k( 27) = ( 0.2708333 -0.1834741 -0.1259594), wk = 0.0029070 k( 28) = ( 0.2812500 -0.1905308 -0.1308040), wk = 0.0029070 k( 29) = ( 0.2916667 -0.1975875 -0.1356486), wk = 0.0029070 k( 30) = ( 0.3020833 -0.2046442 -0.1404931), wk = 0.0029070 k( 31) = ( 0.3125000 -0.2117009 -0.1453377), wk = 0.0029070 k( 32) = ( 0.3229167 -0.2187576 -0.1501823), wk = 0.0029070 k( 33) = ( 0.3333333 -0.2258143 -0.1550269), wk = 0.0029070 k( 34) = ( 0.3437500 -0.2328710 -0.1598715), wk = 0.0029070 k( 35) = ( 0.3541667 -0.2399277 -0.1647161), wk = 0.0029070 k( 36) = ( 0.3645833 -0.2469844 -0.1695607), wk = 0.0029070 k( 37) = ( 0.3750000 -0.2540411 -0.1744053), wk = 0.0029070 k( 38) = ( 0.3854167 -0.2610978 -0.1792499), wk = 0.0029070 k( 39) = ( 0.3958333 -0.2681545 -0.1840945), wk = 0.0029070 k( 40) = ( 0.4062500 -0.2752112 -0.1889391), wk = 0.0029070 k( 41) = ( 0.4166667 -0.2822679 -0.1937837), wk = 0.0029070 k( 42) = ( 0.4270833 -0.2893246 -0.1986282), wk = 0.0029070 k( 43) = ( 0.4375000 -0.2963813 -0.2034728), wk = 0.0029070 k( 44) = ( 0.4479167 -0.3034380 -0.2083174), wk = 0.0029070 k( 45) = ( 0.4583333 -0.3104947 -0.2131620), wk = 0.0029070 k( 46) = ( 0.4687500 -0.3175514 -0.2180066), wk = 0.0029070 k( 47) = ( 0.4791667 -0.3246081 -0.2228512), wk = 0.0029070 k( 48) = ( 0.4895833 -0.3316648 -0.2276958), wk = 0.0029070 k( 49) = ( 0.5000000 -0.3387215 -0.2325404), wk = 0.0029070 k( 50) = ( 0.5000000 -0.3387215 -0.2325404), wk = 0.0029070 k( 51) = ( 0.5000000 -0.3310285 -0.2437461), wk = 0.0029070 k( 52) = ( 0.5000000 -0.3233355 -0.2549519), wk = 0.0029070 k( 53) = ( 0.5000000 -0.3156424 -0.2661576), wk = 0.0029070 k( 54) = ( 0.5000000 -0.3079494 -0.2773634), wk = 0.0029070 k( 55) = ( 0.5000000 -0.3002564 -0.2885691), wk = 0.0029070 k( 56) = ( 0.5000000 -0.2925634 -0.2997749), wk = 0.0029070 k( 57) = ( 0.5000000 -0.2848704 -0.3109807), wk = 0.0029070 k( 58) = ( 0.5000000 -0.2771773 -0.3221864), wk = 0.0029070 k( 59) = ( 0.5000000 -0.2694843 -0.3333922), wk = 0.0029070 k( 60) = ( 0.5000000 -0.2617913 -0.3445979), wk = 0.0029070 k( 61) = ( 0.5000000 -0.2540983 -0.3558036), wk = 0.0029070 k( 62) = ( 0.5000000 -0.2464053 -0.3670094), wk = 0.0029070 k( 63) = ( 0.5000000 -0.2387123 -0.3782152), wk = 0.0029070 k( 64) = ( 0.5000000 -0.2310193 -0.3894209), wk = 0.0029070 k( 65) = ( 0.5000000 -0.2233262 -0.4006267), wk = 0.0029070 k( 66) = ( 0.5000000 -0.2156332 -0.4118324), wk = 0.0029070 k( 67) = ( 0.5000000 -0.2079402 -0.4230382), wk = 0.0029070 k( 68) = ( 0.5000000 -0.2002472 -0.4342439), wk = 0.0029070 k( 69) = ( 0.5000000 -0.1925542 -0.4454497), wk = 0.0029070 k( 70) = ( 0.5000000 -0.1848612 -0.4566554), wk = 0.0029070 k( 71) = ( 0.5000000 -0.1771681 -0.4678612), wk = 0.0029070 k( 72) = ( 0.5000000 -0.1694751 -0.4790669), wk = 0.0029070 k( 73) = ( 0.5000000 -0.1617821 -0.4902727), wk = 0.0029070 k( 74) = ( 0.5000000 -0.1540891 -0.5014784), wk = 0.0029070 k( 75) = ( 0.5000000 -0.1463961 -0.5126842), wk = 0.0029070 k( 76) = ( 0.5000000 -0.1387031 -0.5238899), wk = 0.0029070 k( 77) = ( 0.5000000 -0.1310100 -0.5350957), wk = 0.0029070 k( 78) = ( 0.5000000 -0.1233170 -0.5463014), wk = 0.0029070 k( 79) = ( 0.5000000 -0.1156240 -0.5575072), wk = 0.0029070 k( 80) = ( 0.5000000 -0.1079310 -0.5687130), wk = 0.0029070 k( 81) = ( 0.5000000 -0.1002380 -0.5799187), wk = 0.0029070 k( 82) = ( 0.5000000 -0.0925450 -0.5911244), wk = 0.0029070 k( 83) = ( 0.5000000 -0.0848519 -0.6023302), wk = 0.0029070 k( 84) = ( 0.5000000 -0.0771589 -0.6135359), wk = 0.0029070 k( 85) = ( 0.5000000 -0.0694659 -0.6247417), wk = 0.0029070 k( 86) = ( 0.5000000 -0.0617729 -0.6359475), wk = 0.0029070 k( 87) = ( 0.5000000 -0.0540799 -0.6471532), wk = 0.0029070 k( 88) = ( 0.7643425 0.0861322 -0.2830083), wk = 0.0029070 k( 89) = ( 0.7580486 0.0903960 -0.2719350), wk = 0.0029070 k( 90) = ( 0.7517547 0.0946597 -0.2608616), wk = 0.0029070 k( 91) = ( 0.7454609 0.0989234 -0.2497883), wk = 0.0029070 k( 92) = ( 0.7391670 0.1031872 -0.2387149), wk = 0.0029070 k( 93) = ( 0.7328731 0.1074509 -0.2276416), wk = 0.0029070 k( 94) = ( 0.7265793 0.1117146 -0.2165682), wk = 0.0029070 k( 95) = ( 0.7202854 0.1159784 -0.2054949), wk = 0.0029070 k( 96) = ( 0.7139915 0.1202421 -0.1944215), wk = 0.0029070 k( 97) = ( 0.7076977 0.1245059 -0.1833482), wk = 0.0029070 k( 98) = ( 0.7014038 0.1287696 -0.1722748), wk = 0.0029070 k( 99) = ( 0.6951099 0.1330333 -0.1612015), wk = 0.0029070 k( 100) = ( 0.6888161 0.1372971 -0.1501281), wk = 0.0029070 k( 101) = ( 0.6825222 0.1415608 -0.1390548), wk = 0.0029070 k( 102) = ( 0.6762283 0.1458245 -0.1279814), wk = 0.0029070 k( 103) = ( 0.6699344 0.1500883 -0.1169081), wk = 0.0029070 k( 104) = ( 0.6636406 0.1543520 -0.1058347), wk = 0.0029070 k( 105) = ( 0.6573467 0.1586158 -0.0947613), wk = 0.0029070 k( 106) = ( 0.6510529 0.1628795 -0.0836880), wk = 0.0029070 k( 107) = ( 0.6447590 0.1671432 -0.0726147), wk = 0.0029070 k( 108) = ( 0.6384651 0.1714070 -0.0615413), wk = 0.0029070 k( 109) = ( 0.6321712 0.1756707 -0.0504679), wk = 0.0029070 k( 110) = ( 0.6258774 0.1799344 -0.0393946), wk = 0.0029070 k( 111) = ( 0.6195835 0.1841982 -0.0283212), wk = 0.0029070 k( 112) = ( 0.6132896 0.1884619 -0.0172479), wk = 0.0029070 k( 113) = ( 0.6069958 0.1927256 -0.0061746), wk = 0.0029070 k( 114) = ( 0.6007019 0.1969894 0.0048988), wk = 0.0029070 k( 115) = ( 0.5944080 0.2012531 0.0159722), wk = 0.0029070 k( 116) = ( 0.5881142 0.2055169 0.0270455), wk = 0.0029070 k( 117) = ( 0.5818203 0.2097806 0.0381189), wk = 0.0029070 k( 118) = ( 0.5755264 0.2140443 0.0491922), wk = 0.0029070 k( 119) = ( 0.5692325 0.2183081 0.0602656), wk = 0.0029070 k( 120) = ( 0.5629387 0.2225718 0.0713389), wk = 0.0029070 k( 121) = ( 0.5566448 0.2268355 0.0824123), wk = 0.0029070 k( 122) = ( 0.5503510 0.2310993 0.0934856), wk = 0.0029070 k( 123) = ( 0.5440571 0.2353630 0.1045590), wk = 0.0029070 k( 124) = ( 0.5377632 0.2396268 0.1156323), wk = 0.0029070 k( 125) = ( 0.5314693 0.2438905 0.1267057), wk = 0.0029070 k( 126) = ( 0.5251755 0.2481542 0.1377790), wk = 0.0029070 k( 127) = ( 0.5188816 0.2524180 0.1488524), wk = 0.0029070 k( 128) = ( 0.5125877 0.2566817 0.1599257), wk = 0.0029070 k( 129) = ( 0.5062939 0.2609454 0.1709991), wk = 0.0029070 k( 130) = ( 0.5000000 0.2652092 0.1820724), wk = 0.0029070 k( 131) = ( 0.5000000 0.2652092 0.1820724), wk = 0.0029070 k( 132) = ( 0.4886364 0.2591817 0.1779344), wk = 0.0029070 k( 133) = ( 0.4772727 0.2531542 0.1737964), wk = 0.0029070 k( 134) = ( 0.4659091 0.2471267 0.1696584), wk = 0.0029070 k( 135) = ( 0.4545455 0.2410993 0.1655204), wk = 0.0029070 k( 136) = ( 0.4431818 0.2350718 0.1613824), wk = 0.0029070 k( 137) = ( 0.4318182 0.2290443 0.1572444), wk = 0.0029070 k( 138) = ( 0.4204545 0.2230168 0.1531064), wk = 0.0029070 k( 139) = ( 0.4090909 0.2169893 0.1489684), wk = 0.0029070 k( 140) = ( 0.3977273 0.2109618 0.1448303), wk = 0.0029070 k( 141) = ( 0.3863636 0.2049344 0.1406923), wk = 0.0029070 k( 142) = ( 0.3750000 0.1989069 0.1365543), wk = 0.0029070 k( 143) = ( 0.3636364 0.1928794 0.1324163), wk = 0.0029070 k( 144) = ( 0.3522727 0.1868519 0.1282783), wk = 0.0029070 k( 145) = ( 0.3409091 0.1808244 0.1241403), wk = 0.0029070 k( 146) = ( 0.3295455 0.1747970 0.1200023), wk = 0.0029070 k( 147) = ( 0.3181818 0.1687695 0.1158643), wk = 0.0029070 k( 148) = ( 0.3068182 0.1627420 0.1117263), wk = 0.0029070 k( 149) = ( 0.2954545 0.1567145 0.1075883), wk = 0.0029070 k( 150) = ( 0.2840909 0.1506870 0.1034502), wk = 0.0029070 k( 151) = ( 0.2727273 0.1446596 0.0993122), wk = 0.0029070 k( 152) = ( 0.2613636 0.1386321 0.0951742), wk = 0.0029070 k( 153) = ( 0.2500000 0.1326046 0.0910362), wk = 0.0029070 k( 154) = ( 0.2386364 0.1265771 0.0868982), wk = 0.0029070 k( 155) = ( 0.2272727 0.1205496 0.0827602), wk = 0.0029070 k( 156) = ( 0.2159091 0.1145221 0.0786222), wk = 0.0029070 k( 157) = ( 0.2045454 0.1084947 0.0744842), wk = 0.0029070 k( 158) = ( 0.1931818 0.1024672 0.0703462), wk = 0.0029070 k( 159) = ( 0.1818182 0.0964397 0.0662082), wk = 0.0029070 k( 160) = ( 0.1704546 0.0904122 0.0620702), wk = 0.0029070 k( 161) = ( 0.1590909 0.0843847 0.0579321), wk = 0.0029070 k( 162) = ( 0.1477273 0.0783573 0.0537941), wk = 0.0029070 k( 163) = ( 0.1363636 0.0723298 0.0496561), wk = 0.0029070 k( 164) = ( 0.1250000 0.0663023 0.0455181), wk = 0.0029070 k( 165) = ( 0.1136364 0.0602748 0.0413801), wk = 0.0029070 k( 166) = ( 0.1022727 0.0542473 0.0372421), wk = 0.0029070 k( 167) = ( 0.0909091 0.0482199 0.0331041), wk = 0.0029070 k( 168) = ( 0.0795455 0.0421924 0.0289661), wk = 0.0029070 k( 169) = ( 0.0681818 0.0361649 0.0248281), wk = 0.0029070 k( 170) = ( 0.0568182 0.0301374 0.0206900), wk = 0.0029070 k( 171) = ( 0.0454546 0.0241099 0.0165520), wk = 0.0029070 k( 172) = ( 0.0340909 0.0180824 0.0124140), wk = 0.0029070 k( 173) = ( 0.0227273 0.0120550 0.0082760), wk = 0.0029070 k( 174) = ( 0.0113636 0.0060275 0.0041380), wk = 0.0029070 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 177) = ( 0.0063419 -0.0042963 -0.0111578), wk = 0.0029070 k( 178) = ( 0.0126838 -0.0085925 -0.0223156), wk = 0.0029070 k( 179) = ( 0.0190256 -0.0128888 -0.0334734), wk = 0.0029070 k( 180) = ( 0.0253675 -0.0171850 -0.0446313), wk = 0.0029070 k( 181) = ( 0.0317094 -0.0214813 -0.0557891), wk = 0.0029070 k( 182) = ( 0.0380513 -0.0257776 -0.0669469), wk = 0.0029070 k( 183) = ( 0.0443931 -0.0300738 -0.0781047), wk = 0.0029070 k( 184) = ( 0.0507350 -0.0343701 -0.0892625), wk = 0.0029070 k( 185) = ( 0.0570769 -0.0386663 -0.1004203), wk = 0.0029070 k( 186) = ( 0.0634187 -0.0429626 -0.1115781), wk = 0.0029070 k( 187) = ( 0.0697606 -0.0472588 -0.1227360), wk = 0.0029070 k( 188) = ( 0.0761025 -0.0515551 -0.1338938), wk = 0.0029070 k( 189) = ( 0.0824444 -0.0558514 -0.1450516), wk = 0.0029070 k( 190) = ( 0.0887862 -0.0601476 -0.1562094), wk = 0.0029070 k( 191) = ( 0.0951281 -0.0644439 -0.1673672), wk = 0.0029070 k( 192) = ( 0.1014700 -0.0687401 -0.1785250), wk = 0.0029070 k( 193) = ( 0.1078119 -0.0730364 -0.1896828), wk = 0.0029070 k( 194) = ( 0.1141537 -0.0773327 -0.2008406), wk = 0.0029070 k( 195) = ( 0.1204956 -0.0816289 -0.2119985), wk = 0.0029070 k( 196) = ( 0.1268375 -0.0859252 -0.2231563), wk = 0.0029070 k( 197) = ( 0.1331794 -0.0902214 -0.2343141), wk = 0.0029070 k( 198) = ( 0.1395213 -0.0945177 -0.2454719), wk = 0.0029070 k( 199) = ( 0.1458631 -0.0988140 -0.2566297), wk = 0.0029070 k( 200) = ( 0.1522050 -0.1031102 -0.2677875), wk = 0.0029070 k( 201) = ( 0.1585469 -0.1074065 -0.2789453), wk = 0.0029070 k( 202) = ( 0.1648888 -0.1117027 -0.2901032), wk = 0.0029070 k( 203) = ( 0.1712306 -0.1159990 -0.3012610), wk = 0.0029070 k( 204) = ( 0.1775725 -0.1202952 -0.3124188), wk = 0.0029070 k( 205) = ( 0.1839144 -0.1245915 -0.3235766), wk = 0.0029070 k( 206) = ( 0.1902563 -0.1288878 -0.3347344), wk = 0.0029070 k( 207) = ( 0.1965981 -0.1331840 -0.3458922), wk = 0.0029070 k( 208) = ( 0.2029400 -0.1374803 -0.3570501), wk = 0.0029070 k( 209) = ( 0.2092819 -0.1417765 -0.3682079), wk = 0.0029070 k( 210) = ( 0.2156238 -0.1460728 -0.3793657), wk = 0.0029070 k( 211) = ( 0.2219656 -0.1503691 -0.3905235), wk = 0.0029070 k( 212) = ( 0.2283075 -0.1546653 -0.4016813), wk = 0.0029070 k( 213) = ( 0.2346494 -0.1589616 -0.4128391), wk = 0.0029070 k( 214) = ( 0.2409913 -0.1632578 -0.4239969), wk = 0.0029070 k( 215) = ( 0.2473331 -0.1675541 -0.4351547), wk = 0.0029070 k( 216) = ( 0.2536750 -0.1718503 -0.4463126), wk = 0.0029070 k( 217) = ( 0.2600169 -0.1761466 -0.4574704), wk = 0.0029070 k( 218) = ( 0.2663588 -0.1804429 -0.4686282), wk = 0.0029070 k( 219) = ( 0.2727006 -0.1847391 -0.4797860), wk = 0.0029070 k( 220) = ( 0.2790425 -0.1890354 -0.4909438), wk = 0.0029070 k( 221) = ( 0.2853844 -0.1933316 -0.5021016), wk = 0.0029070 k( 222) = ( 0.2917263 -0.1976279 -0.5132594), wk = 0.0029070 k( 223) = ( 0.2980681 -0.2019242 -0.5244172), wk = 0.0029070 k( 224) = ( 0.3044100 -0.2062204 -0.5355751), wk = 0.0029070 k( 225) = ( 0.3107519 -0.2105167 -0.5467329), wk = 0.0029070 k( 226) = ( 0.3170938 -0.2148129 -0.5578907), wk = 0.0029070 k( 227) = ( 0.3234356 -0.2191092 -0.5690485), wk = 0.0029070 k( 228) = ( 0.3297775 -0.2234055 -0.5802063), wk = 0.0029070 k( 229) = ( 0.3361194 -0.2277017 -0.5913641), wk = 0.0029070 k( 230) = ( 0.3424613 -0.2319980 -0.6025220), wk = 0.0029070 k( 231) = ( 0.3488031 -0.2362942 -0.6136798), wk = 0.0029070 k( 232) = ( 0.3551450 -0.2405905 -0.6248376), wk = 0.0029070 k( 233) = ( 0.3614869 -0.2448867 -0.6359954), wk = 0.0029070 k( 234) = ( 0.3678288 -0.2491830 -0.6471532), wk = 0.0029070 k( 235) = ( 0.6321712 0.0160262 -0.4650808), wk = 0.0029070 k( 236) = ( 0.6258774 0.0278920 -0.4650808), wk = 0.0029070 k( 237) = ( 0.6195835 0.0397579 -0.4650808), wk = 0.0029070 k( 238) = ( 0.6132896 0.0516238 -0.4650808), wk = 0.0029070 k( 239) = ( 0.6069958 0.0634896 -0.4650808), wk = 0.0029070 k( 240) = ( 0.6007019 0.0753555 -0.4650808), wk = 0.0029070 k( 241) = ( 0.5944080 0.0872213 -0.4650808), wk = 0.0029070 k( 242) = ( 0.5881142 0.0990872 -0.4650808), wk = 0.0029070 k( 243) = ( 0.5818203 0.1109530 -0.4650808), wk = 0.0029070 k( 244) = ( 0.5755264 0.1228189 -0.4650808), wk = 0.0029070 k( 245) = ( 0.5692325 0.1346848 -0.4650808), wk = 0.0029070 k( 246) = ( 0.5629387 0.1465506 -0.4650808), wk = 0.0029070 k( 247) = ( 0.5566448 0.1584165 -0.4650808), wk = 0.0029070 k( 248) = ( 0.5503510 0.1702823 -0.4650808), wk = 0.0029070 k( 249) = ( 0.5440571 0.1821482 -0.4650808), wk = 0.0029070 k( 250) = ( 0.5377632 0.1940140 -0.4650808), wk = 0.0029070 k( 251) = ( 0.5314693 0.2058799 -0.4650808), wk = 0.0029070 k( 252) = ( 0.5251755 0.2177458 -0.4650808), wk = 0.0029070 k( 253) = ( 0.5188816 0.2296116 -0.4650808), wk = 0.0029070 k( 254) = ( 0.5125877 0.2414775 -0.4650808), wk = 0.0029070 k( 255) = ( 0.5062939 0.2533433 -0.4650808), wk = 0.0029070 k( 256) = ( 0.5000000 0.2652092 -0.4650808), wk = 0.0029070 k( 257) = ( 0.5000000 0.2652092 -0.4650808), wk = 0.0029070 k( 258) = ( 0.5073429 0.2691040 -0.4549656), wk = 0.0029070 k( 259) = ( 0.5146857 0.2729987 -0.4448505), wk = 0.0029070 k( 260) = ( 0.5220285 0.2768935 -0.4347354), wk = 0.0029070 k( 261) = ( 0.5293714 0.2807883 -0.4246202), wk = 0.0029070 k( 262) = ( 0.5367142 0.2846831 -0.4145051), wk = 0.0029070 k( 263) = ( 0.5440571 0.2885779 -0.4043900), wk = 0.0029070 k( 264) = ( 0.5513999 0.2924726 -0.3942748), wk = 0.0029070 k( 265) = ( 0.5587428 0.2963674 -0.3841597), wk = 0.0029070 k( 266) = ( 0.5660856 0.3002622 -0.3740446), wk = 0.0029070 k( 267) = ( 0.5734285 0.3041570 -0.3639294), wk = 0.0029070 k( 268) = ( 0.5807713 0.3080518 -0.3538143), wk = 0.0029070 k( 269) = ( 0.5881142 0.3119465 -0.3436992), wk = 0.0029070 k( 270) = ( 0.5954570 0.3158413 -0.3335840), wk = 0.0029070 k( 271) = ( 0.6027999 0.3197361 -0.3234689), wk = 0.0029070 k( 272) = ( 0.6101427 0.3236309 -0.3133537), wk = 0.0029070 k( 273) = ( 0.6174856 0.3275257 -0.3032386), wk = 0.0029070 k( 274) = ( 0.6248284 0.3314204 -0.2931235), wk = 0.0029070 k( 275) = ( 0.6321712 0.3353152 -0.2830083), wk = 0.0029070 k( 276) = ( 0.6321712 0.3353152 -0.2830083), wk = 0.0029070 k( 277) = ( 0.6284998 0.3333678 -0.2700894), wk = 0.0029070 k( 278) = ( 0.6248284 0.3314204 -0.2571705), wk = 0.0029070 k( 279) = ( 0.6211570 0.3294731 -0.2442516), wk = 0.0029070 k( 280) = ( 0.6174856 0.3275257 -0.2313327), wk = 0.0029070 k( 281) = ( 0.6138141 0.3255783 -0.2184138), wk = 0.0029070 k( 282) = ( 0.6101427 0.3236309 -0.2054949), wk = 0.0029070 k( 283) = ( 0.6064713 0.3216835 -0.1925760), wk = 0.0029070 k( 284) = ( 0.6027999 0.3197361 -0.1796571), wk = 0.0029070 k( 285) = ( 0.5991284 0.3177887 -0.1667381), wk = 0.0029070 k( 286) = ( 0.5954570 0.3158413 -0.1538192), wk = 0.0029070 k( 287) = ( 0.5917856 0.3138939 -0.1409003), wk = 0.0029070 k( 288) = ( 0.5881142 0.3119465 -0.1279814), wk = 0.0029070 k( 289) = ( 0.5844427 0.3099992 -0.1150625), wk = 0.0029070 k( 290) = ( 0.5807713 0.3080518 -0.1021436), wk = 0.0029070 k( 291) = ( 0.5770999 0.3061044 -0.0892247), wk = 0.0029070 k( 292) = ( 0.5734285 0.3041570 -0.0763058), wk = 0.0029070 k( 293) = ( 0.5697570 0.3022096 -0.0633869), wk = 0.0029070 k( 294) = ( 0.5660856 0.3002622 -0.0504679), wk = 0.0029070 k( 295) = ( 0.5624142 0.2983148 -0.0375490), wk = 0.0029070 k( 296) = ( 0.5587428 0.2963674 -0.0246301), wk = 0.0029070 k( 297) = ( 0.5550713 0.2944200 -0.0117112), wk = 0.0029070 k( 298) = ( 0.5513999 0.2924726 0.0012077), wk = 0.0029070 k( 299) = ( 0.5477285 0.2905253 0.0141266), wk = 0.0029070 k( 300) = ( 0.5440571 0.2885779 0.0270455), wk = 0.0029070 k( 301) = ( 0.5403857 0.2866305 0.0399644), wk = 0.0029070 k( 302) = ( 0.5367142 0.2846831 0.0528833), wk = 0.0029070 k( 303) = ( 0.5330428 0.2827357 0.0658022), wk = 0.0029070 k( 304) = ( 0.5293714 0.2807883 0.0787212), wk = 0.0029070 k( 305) = ( 0.5257000 0.2788409 0.0916401), wk = 0.0029070 k( 306) = ( 0.5220285 0.2768935 0.1045590), wk = 0.0029070 k( 307) = ( 0.5183571 0.2749461 0.1174779), wk = 0.0029070 k( 308) = ( 0.5146857 0.2729987 0.1303968), wk = 0.0029070 k( 309) = ( 0.5110143 0.2710514 0.1433157), wk = 0.0029070 k( 310) = ( 0.5073429 0.2691040 0.1562346), wk = 0.0029070 k( 311) = ( 0.5036714 0.2671566 0.1691535), wk = 0.0029070 k( 312) = ( 0.5000000 0.2652092 0.1820724), wk = 0.0029070 k( 313) = ( 0.5000000 -0.3387215 -0.2325404), wk = 0.0029070 k( 314) = ( 0.5085272 -0.3301664 -0.2266671), wk = 0.0029070 k( 315) = ( 0.5170543 -0.3216112 -0.2207938), wk = 0.0029070 k( 316) = ( 0.5255815 -0.3130561 -0.2149205), wk = 0.0029070 k( 317) = ( 0.5341087 -0.3045009 -0.2090472), wk = 0.0029070 k( 318) = ( 0.5426359 -0.2959458 -0.2031739), wk = 0.0029070 k( 319) = ( 0.5511631 -0.2873907 -0.1973006), wk = 0.0029070 k( 320) = ( 0.5596902 -0.2788355 -0.1914273), wk = 0.0029070 k( 321) = ( 0.5682174 -0.2702804 -0.1855539), wk = 0.0029070 k( 322) = ( 0.5767446 -0.2617253 -0.1796806), wk = 0.0029070 k( 323) = ( 0.5852718 -0.2531701 -0.1738073), wk = 0.0029070 k( 324) = ( 0.5937989 -0.2446150 -0.1679340), wk = 0.0029070 k( 325) = ( 0.6023261 -0.2360599 -0.1620607), wk = 0.0029070 k( 326) = ( 0.6108533 -0.2275047 -0.1561874), wk = 0.0029070 k( 327) = ( 0.6193805 -0.2189496 -0.1503141), wk = 0.0029070 k( 328) = ( 0.6279077 -0.2103945 -0.1444408), wk = 0.0029070 k( 329) = ( 0.6364348 -0.2018393 -0.1385675), wk = 0.0029070 k( 330) = ( 0.6449620 -0.1932842 -0.1326942), wk = 0.0029070 k( 331) = ( 0.6534892 -0.1847291 -0.1268209), wk = 0.0029070 k( 332) = ( 0.6620164 -0.1761739 -0.1209476), wk = 0.0029070 k( 333) = ( 0.6705435 -0.1676188 -0.1150743), wk = 0.0029070 k( 334) = ( 0.6790707 -0.1590636 -0.1092010), wk = 0.0029070 k( 335) = ( 0.6875979 -0.1505085 -0.1033277), wk = 0.0029070 k( 336) = ( 0.6961251 -0.1419534 -0.0974544), wk = 0.0029070 k( 337) = ( 0.7046522 -0.1333982 -0.0915811), wk = 0.0029070 k( 338) = ( 0.7131794 -0.1248431 -0.0857078), wk = 0.0029070 k( 339) = ( 0.7217066 -0.1162880 -0.0798345), wk = 0.0029070 k( 340) = ( 0.7302338 -0.1077328 -0.0739612), wk = 0.0029070 k( 341) = ( 0.7387609 -0.0991777 -0.0680879), wk = 0.0029070 k( 342) = ( 0.7472881 -0.0906226 -0.0622146), wk = 0.0029070 k( 343) = ( 0.7558153 -0.0820674 -0.0563412), wk = 0.0029070 k( 344) = ( 0.7643425 -0.0735123 -0.0504679), wk = 0.0029070 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0029070 k( 3) = ( 0.0208333 0.0000000 0.0000000), wk = 0.0029070 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0029070 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0029070 k( 6) = ( 0.0520833 0.0000000 -0.0000000), wk = 0.0029070 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0029070 k( 8) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0029070 k( 9) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0029070 k( 10) = ( 0.0937500 0.0000000 -0.0000000), wk = 0.0029070 k( 11) = ( 0.1041667 -0.0000000 0.0000000), wk = 0.0029070 k( 12) = ( 0.1145833 0.0000000 0.0000000), wk = 0.0029070 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0029070 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0029070 k( 15) = ( 0.1458333 0.0000000 0.0000000), wk = 0.0029070 k( 16) = ( 0.1562500 0.0000000 0.0000000), wk = 0.0029070 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0029070 k( 18) = ( 0.1770833 0.0000000 0.0000000), wk = 0.0029070 k( 19) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0029070 k( 20) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0029070 k( 21) = ( 0.2083333 -0.0000000 0.0000000), wk = 0.0029070 k( 22) = ( 0.2187500 -0.0000000 0.0000000), wk = 0.0029070 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0029070 k( 24) = ( 0.2395833 0.0000000 -0.0000000), wk = 0.0029070 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0029070 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0029070 k( 27) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0029070 k( 28) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0029070 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0029070 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0029070 k( 31) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0029070 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0029070 k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0029070 k( 34) = ( 0.3437500 -0.0000000 0.0000000), wk = 0.0029070 k( 35) = ( 0.3541667 0.0000000 0.0000000), wk = 0.0029070 k( 36) = ( 0.3645833 0.0000000 0.0000000), wk = 0.0029070 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0029070 k( 38) = ( 0.3854167 0.0000000 0.0000000), wk = 0.0029070 k( 39) = ( 0.3958333 0.0000000 0.0000000), wk = 0.0029070 k( 40) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0029070 k( 41) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0029070 k( 42) = ( 0.4270833 0.0000000 0.0000000), wk = 0.0029070 k( 43) = ( 0.4375000 -0.0000000 0.0000000), wk = 0.0029070 k( 44) = ( 0.4479167 -0.0000000 0.0000000), wk = 0.0029070 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0029070 k( 46) = ( 0.4687500 0.0000000 -0.0000000), wk = 0.0029070 k( 47) = ( 0.4791667 0.0000000 0.0000000), wk = 0.0029070 k( 48) = ( 0.4895833 0.0000000 0.0000000), wk = 0.0029070 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029070 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029070 k( 51) = ( 0.5000000 0.0063691 -0.0063691), wk = 0.0029070 k( 52) = ( 0.5000000 0.0127382 -0.0127382), wk = 0.0029070 k( 53) = ( 0.5000000 0.0191074 -0.0191074), wk = 0.0029070 k( 54) = ( 0.5000000 0.0254765 -0.0254765), wk = 0.0029070 k( 55) = ( 0.5000000 0.0318456 -0.0318456), wk = 0.0029070 k( 56) = ( 0.5000000 0.0382147 -0.0382147), wk = 0.0029070 k( 57) = ( 0.5000000 0.0445839 -0.0445839), wk = 0.0029070 k( 58) = ( 0.5000000 0.0509530 -0.0509530), wk = 0.0029070 k( 59) = ( 0.5000000 0.0573221 -0.0573221), wk = 0.0029070 k( 60) = ( 0.5000000 0.0636912 -0.0636912), wk = 0.0029070 k( 61) = ( 0.5000000 0.0700603 -0.0700603), wk = 0.0029070 k( 62) = ( 0.5000000 0.0764295 -0.0764295), wk = 0.0029070 k( 63) = ( 0.5000000 0.0827986 -0.0827986), wk = 0.0029070 k( 64) = ( 0.5000000 0.0891677 -0.0891677), wk = 0.0029070 k( 65) = ( 0.5000000 0.0955368 -0.0955368), wk = 0.0029070 k( 66) = ( 0.5000000 0.1019060 -0.1019059), wk = 0.0029070 k( 67) = ( 0.5000000 0.1082751 -0.1082751), wk = 0.0029070 k( 68) = ( 0.5000000 0.1146442 -0.1146442), wk = 0.0029070 k( 69) = ( 0.5000000 0.1210133 -0.1210133), wk = 0.0029070 k( 70) = ( 0.5000000 0.1273824 -0.1273824), wk = 0.0029070 k( 71) = ( 0.5000000 0.1337516 -0.1337516), wk = 0.0029070 k( 72) = ( 0.5000000 0.1401207 -0.1401207), wk = 0.0029070 k( 73) = ( 0.5000000 0.1464898 -0.1464898), wk = 0.0029070 k( 74) = ( 0.5000000 0.1528589 -0.1528589), wk = 0.0029070 k( 75) = ( 0.5000000 0.1592281 -0.1592281), wk = 0.0029070 k( 76) = ( 0.5000000 0.1655972 -0.1655972), wk = 0.0029070 k( 77) = ( 0.5000000 0.1719663 -0.1719663), wk = 0.0029070 k( 78) = ( 0.5000000 0.1783354 -0.1783354), wk = 0.0029070 k( 79) = ( 0.5000000 0.1847045 -0.1847045), wk = 0.0029070 k( 80) = ( 0.5000000 0.1910737 -0.1910737), wk = 0.0029070 k( 81) = ( 0.5000000 0.1974428 -0.1974428), wk = 0.0029070 k( 82) = ( 0.5000000 0.2038119 -0.2038119), wk = 0.0029070 k( 83) = ( 0.5000000 0.2101810 -0.2101810), wk = 0.0029070 k( 84) = ( 0.5000000 0.2165502 -0.2165501), wk = 0.0029070 k( 85) = ( 0.5000000 0.2229193 -0.2229193), wk = 0.0029070 k( 86) = ( 0.5000000 0.2292884 -0.2292884), wk = 0.0029070 k( 87) = ( 0.5000000 0.2356575 -0.2356575), wk = 0.0029070 k( 88) = ( 0.7643425 0.5000000 0.2356575), wk = 0.0029070 k( 89) = ( 0.7580486 0.5000000 0.2419514), wk = 0.0029070 k( 90) = ( 0.7517547 0.5000000 0.2482453), wk = 0.0029070 k( 91) = ( 0.7454609 0.5000000 0.2545391), wk = 0.0029070 k( 92) = ( 0.7391670 0.5000000 0.2608330), wk = 0.0029070 k( 93) = ( 0.7328731 0.5000000 0.2671269), wk = 0.0029070 k( 94) = ( 0.7265793 0.5000000 0.2734207), wk = 0.0029070 k( 95) = ( 0.7202854 0.5000000 0.2797146), wk = 0.0029070 k( 96) = ( 0.7139915 0.5000000 0.2860085), wk = 0.0029070 k( 97) = ( 0.7076977 0.5000000 0.2923023), wk = 0.0029070 k( 98) = ( 0.7014038 0.5000000 0.2985962), wk = 0.0029070 k( 99) = ( 0.6951099 0.5000000 0.3048901), wk = 0.0029070 k( 100) = ( 0.6888161 0.5000000 0.3111839), wk = 0.0029070 k( 101) = ( 0.6825222 0.5000000 0.3174778), wk = 0.0029070 k( 102) = ( 0.6762283 0.5000000 0.3237717), wk = 0.0029070 k( 103) = ( 0.6699344 0.5000000 0.3300655), wk = 0.0029070 k( 104) = ( 0.6636406 0.5000000 0.3363594), wk = 0.0029070 k( 105) = ( 0.6573467 0.5000000 0.3426533), wk = 0.0029070 k( 106) = ( 0.6510529 0.5000000 0.3489471), wk = 0.0029070 k( 107) = ( 0.6447590 0.5000000 0.3552410), wk = 0.0029070 k( 108) = ( 0.6384651 0.5000000 0.3615349), wk = 0.0029070 k( 109) = ( 0.6321712 0.5000000 0.3678288), wk = 0.0029070 k( 110) = ( 0.6258774 0.5000000 0.3741226), wk = 0.0029070 k( 111) = ( 0.6195835 0.5000000 0.3804165), wk = 0.0029070 k( 112) = ( 0.6132896 0.5000000 0.3867104), wk = 0.0029070 k( 113) = ( 0.6069958 0.5000000 0.3930042), wk = 0.0029070 k( 114) = ( 0.6007019 0.5000000 0.3992981), wk = 0.0029070 k( 115) = ( 0.5944080 0.5000000 0.4055920), wk = 0.0029070 k( 116) = ( 0.5881142 0.5000000 0.4118858), wk = 0.0029070 k( 117) = ( 0.5818203 0.5000000 0.4181797), wk = 0.0029070 k( 118) = ( 0.5755264 0.5000000 0.4244736), wk = 0.0029070 k( 119) = ( 0.5692325 0.5000000 0.4307674), wk = 0.0029070 k( 120) = ( 0.5629387 0.5000000 0.4370613), wk = 0.0029070 k( 121) = ( 0.5566448 0.5000000 0.4433552), wk = 0.0029070 k( 122) = ( 0.5503510 0.5000000 0.4496490), wk = 0.0029070 k( 123) = ( 0.5440571 0.5000000 0.4559429), wk = 0.0029070 k( 124) = ( 0.5377632 0.5000000 0.4622368), wk = 0.0029070 k( 125) = ( 0.5314693 0.5000000 0.4685307), wk = 0.0029070 k( 126) = ( 0.5251755 0.5000000 0.4748245), wk = 0.0029070 k( 127) = ( 0.5188816 0.5000000 0.4811184), wk = 0.0029070 k( 128) = ( 0.5125877 0.5000000 0.4874123), wk = 0.0029070 k( 129) = ( 0.5062939 0.5000000 0.4937061), wk = 0.0029070 k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 k( 131) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 k( 132) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029070 k( 133) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029070 k( 134) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029070 k( 135) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029070 k( 136) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029070 k( 137) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029070 k( 138) = ( 0.4204545 0.4204546 0.4204545), wk = 0.0029070 k( 139) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029070 k( 140) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029070 k( 141) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029070 k( 142) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029070 k( 143) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029070 k( 144) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029070 k( 145) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029070 k( 146) = ( 0.3295455 0.3295455 0.3295454), wk = 0.0029070 k( 147) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029070 k( 148) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029070 k( 149) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029070 k( 150) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029070 k( 151) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029070 k( 152) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029070 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029070 k( 154) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029070 k( 155) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029070 k( 156) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029070 k( 157) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029070 k( 158) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029070 k( 159) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029070 k( 160) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029070 k( 161) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029070 k( 162) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029070 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029070 k( 164) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029070 k( 165) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029070 k( 166) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029070 k( 167) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029070 k( 168) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029070 k( 169) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029070 k( 170) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029070 k( 171) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029070 k( 172) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029070 k( 173) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029070 k( 174) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029070 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 177) = ( 0.0063419 0.0000000 -0.0063419), wk = 0.0029070 k( 178) = ( 0.0126838 -0.0000000 -0.0126837), wk = 0.0029070 k( 179) = ( 0.0190256 0.0000000 -0.0190256), wk = 0.0029070 k( 180) = ( 0.0253675 -0.0000000 -0.0253675), wk = 0.0029070 k( 181) = ( 0.0317094 -0.0000000 -0.0317094), wk = 0.0029070 k( 182) = ( 0.0380513 0.0000000 -0.0380513), wk = 0.0029070 k( 183) = ( 0.0443931 0.0000000 -0.0443931), wk = 0.0029070 k( 184) = ( 0.0507350 -0.0000000 -0.0507350), wk = 0.0029070 k( 185) = ( 0.0570769 0.0000000 -0.0570769), wk = 0.0029070 k( 186) = ( 0.0634187 0.0000000 -0.0634187), wk = 0.0029070 k( 187) = ( 0.0697606 0.0000000 -0.0697606), wk = 0.0029070 k( 188) = ( 0.0761025 0.0000000 -0.0761025), wk = 0.0029070 k( 189) = ( 0.0824444 0.0000000 -0.0824444), wk = 0.0029070 k( 190) = ( 0.0887862 0.0000000 -0.0887862), wk = 0.0029070 k( 191) = ( 0.0951281 0.0000000 -0.0951281), wk = 0.0029070 k( 192) = ( 0.1014700 -0.0000000 -0.1014700), wk = 0.0029070 k( 193) = ( 0.1078119 0.0000000 -0.1078119), wk = 0.0029070 k( 194) = ( 0.1141537 -0.0000000 -0.1141537), wk = 0.0029070 k( 195) = ( 0.1204956 0.0000000 -0.1204956), wk = 0.0029070 k( 196) = ( 0.1268375 0.0000000 -0.1268375), wk = 0.0029070 k( 197) = ( 0.1331794 0.0000000 -0.1331794), wk = 0.0029070 k( 198) = ( 0.1395213 0.0000000 -0.1395213), wk = 0.0029070 k( 199) = ( 0.1458631 -0.0000000 -0.1458631), wk = 0.0029070 k( 200) = ( 0.1522050 0.0000000 -0.1522050), wk = 0.0029070 k( 201) = ( 0.1585469 -0.0000000 -0.1585469), wk = 0.0029070 k( 202) = ( 0.1648888 0.0000000 -0.1648887), wk = 0.0029070 k( 203) = ( 0.1712306 0.0000000 -0.1712306), wk = 0.0029070 k( 204) = ( 0.1775725 0.0000000 -0.1775725), wk = 0.0029070 k( 205) = ( 0.1839144 0.0000000 -0.1839144), wk = 0.0029070 k( 206) = ( 0.1902563 0.0000000 -0.1902563), wk = 0.0029070 k( 207) = ( 0.1965981 0.0000000 -0.1965981), wk = 0.0029070 k( 208) = ( 0.2029400 0.0000000 -0.2029400), wk = 0.0029070 k( 209) = ( 0.2092819 0.0000000 -0.2092819), wk = 0.0029070 k( 210) = ( 0.2156238 0.0000000 -0.2156238), wk = 0.0029070 k( 211) = ( 0.2219656 0.0000000 -0.2219656), wk = 0.0029070 k( 212) = ( 0.2283075 0.0000000 -0.2283075), wk = 0.0029070 k( 213) = ( 0.2346494 0.0000000 -0.2346494), wk = 0.0029070 k( 214) = ( 0.2409913 0.0000000 -0.2409913), wk = 0.0029070 k( 215) = ( 0.2473331 -0.0000000 -0.2473331), wk = 0.0029070 k( 216) = ( 0.2536750 0.0000000 -0.2536750), wk = 0.0029070 k( 217) = ( 0.2600169 0.0000000 -0.2600169), wk = 0.0029070 k( 218) = ( 0.2663588 0.0000000 -0.2663588), wk = 0.0029070 k( 219) = ( 0.2727006 -0.0000000 -0.2727006), wk = 0.0029070 k( 220) = ( 0.2790425 0.0000000 -0.2790425), wk = 0.0029070 k( 221) = ( 0.2853844 0.0000000 -0.2853844), wk = 0.0029070 k( 222) = ( 0.2917263 -0.0000000 -0.2917263), wk = 0.0029070 k( 223) = ( 0.2980681 0.0000000 -0.2980681), wk = 0.0029070 k( 224) = ( 0.3044100 0.0000000 -0.3044100), wk = 0.0029070 k( 225) = ( 0.3107519 0.0000000 -0.3107519), wk = 0.0029070 k( 226) = ( 0.3170938 -0.0000000 -0.3170938), wk = 0.0029070 k( 227) = ( 0.3234356 0.0000000 -0.3234356), wk = 0.0029070 k( 228) = ( 0.3297775 0.0000000 -0.3297775), wk = 0.0029070 k( 229) = ( 0.3361194 0.0000000 -0.3361194), wk = 0.0029070 k( 230) = ( 0.3424613 0.0000000 -0.3424613), wk = 0.0029070 k( 231) = ( 0.3488031 0.0000000 -0.3488031), wk = 0.0029070 k( 232) = ( 0.3551450 0.0000000 -0.3551450), wk = 0.0029070 k( 233) = ( 0.3614869 -0.0000000 -0.3614869), wk = 0.0029070 k( 234) = ( 0.3678288 0.0000000 -0.3678288), wk = 0.0029070 k( 235) = ( 0.6321712 0.3678288 0.0000000), wk = 0.0029070 k( 236) = ( 0.6258774 0.3741226 0.0000000), wk = 0.0029070 k( 237) = ( 0.6195835 0.3804165 0.0000000), wk = 0.0029070 k( 238) = ( 0.6132896 0.3867104 0.0000000), wk = 0.0029070 k( 239) = ( 0.6069958 0.3930042 0.0000000), wk = 0.0029070 k( 240) = ( 0.6007019 0.3992981 0.0000000), wk = 0.0029070 k( 241) = ( 0.5944080 0.4055920 0.0000000), wk = 0.0029070 k( 242) = ( 0.5881142 0.4118858 0.0000000), wk = 0.0029070 k( 243) = ( 0.5818203 0.4181797 0.0000000), wk = 0.0029070 k( 244) = ( 0.5755264 0.4244736 0.0000000), wk = 0.0029070 k( 245) = ( 0.5692325 0.4307674 0.0000000), wk = 0.0029070 k( 246) = ( 0.5629387 0.4370613 -0.0000000), wk = 0.0029070 k( 247) = ( 0.5566448 0.4433552 0.0000000), wk = 0.0029070 k( 248) = ( 0.5503510 0.4496490 -0.0000000), wk = 0.0029070 k( 249) = ( 0.5440571 0.4559429 -0.0000000), wk = 0.0029070 k( 250) = ( 0.5377632 0.4622368 0.0000000), wk = 0.0029070 k( 251) = ( 0.5314693 0.4685307 0.0000000), wk = 0.0029070 k( 252) = ( 0.5251755 0.4748245 0.0000000), wk = 0.0029070 k( 253) = ( 0.5188816 0.4811184 0.0000000), wk = 0.0029070 k( 254) = ( 0.5125877 0.4874123 -0.0000000), wk = 0.0029070 k( 255) = ( 0.5062939 0.4937061 0.0000000), wk = 0.0029070 k( 256) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029070 k( 257) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029070 k( 258) = ( 0.5073429 0.5073429 0.0130921), wk = 0.0029070 k( 259) = ( 0.5146857 0.5146857 0.0261842), wk = 0.0029070 k( 260) = ( 0.5220285 0.5220285 0.0392763), wk = 0.0029070 k( 261) = ( 0.5293714 0.5293714 0.0523683), wk = 0.0029070 k( 262) = ( 0.5367142 0.5367142 0.0654604), wk = 0.0029070 k( 263) = ( 0.5440571 0.5440571 0.0785525), wk = 0.0029070 k( 264) = ( 0.5513999 0.5513999 0.0916446), wk = 0.0029070 k( 265) = ( 0.5587428 0.5587428 0.1047367), wk = 0.0029070 k( 266) = ( 0.5660856 0.5660856 0.1178288), wk = 0.0029070 k( 267) = ( 0.5734285 0.5734285 0.1309208), wk = 0.0029070 k( 268) = ( 0.5807713 0.5807713 0.1440129), wk = 0.0029070 k( 269) = ( 0.5881142 0.5881142 0.1571050), wk = 0.0029070 k( 270) = ( 0.5954570 0.5954570 0.1701971), wk = 0.0029070 k( 271) = ( 0.6027999 0.6027999 0.1832892), wk = 0.0029070 k( 272) = ( 0.6101427 0.6101427 0.1963813), wk = 0.0029070 k( 273) = ( 0.6174856 0.6174856 0.2094733), wk = 0.0029070 k( 274) = ( 0.6248284 0.6248284 0.2225654), wk = 0.0029070 k( 275) = ( 0.6321712 0.6321712 0.2356575), wk = 0.0029070 k( 276) = ( 0.6321712 0.6321712 0.2356575), wk = 0.0029070 k( 277) = ( 0.6284998 0.6284998 0.2430004), wk = 0.0029070 k( 278) = ( 0.6248284 0.6248284 0.2503432), wk = 0.0029070 k( 279) = ( 0.6211570 0.6211570 0.2576861), wk = 0.0029070 k( 280) = ( 0.6174856 0.6174856 0.2650289), wk = 0.0029070 k( 281) = ( 0.6138141 0.6138141 0.2723718), wk = 0.0029070 k( 282) = ( 0.6101427 0.6101427 0.2797146), wk = 0.0029070 k( 283) = ( 0.6064713 0.6064713 0.2870574), wk = 0.0029070 k( 284) = ( 0.6027999 0.6027999 0.2944003), wk = 0.0029070 k( 285) = ( 0.5991284 0.5991284 0.3017431), wk = 0.0029070 k( 286) = ( 0.5954570 0.5954570 0.3090860), wk = 0.0029070 k( 287) = ( 0.5917856 0.5917856 0.3164288), wk = 0.0029070 k( 288) = ( 0.5881142 0.5881142 0.3237717), wk = 0.0029070 k( 289) = ( 0.5844427 0.5844427 0.3311145), wk = 0.0029070 k( 290) = ( 0.5807713 0.5807713 0.3384574), wk = 0.0029070 k( 291) = ( 0.5770999 0.5770999 0.3458002), wk = 0.0029070 k( 292) = ( 0.5734285 0.5734285 0.3531431), wk = 0.0029070 k( 293) = ( 0.5697570 0.5697570 0.3604859), wk = 0.0029070 k( 294) = ( 0.5660856 0.5660856 0.3678288), wk = 0.0029070 k( 295) = ( 0.5624142 0.5624142 0.3751716), wk = 0.0029070 k( 296) = ( 0.5587428 0.5587428 0.3825144), wk = 0.0029070 k( 297) = ( 0.5550713 0.5550713 0.3898573), wk = 0.0029070 k( 298) = ( 0.5513999 0.5513999 0.3972001), wk = 0.0029070 k( 299) = ( 0.5477285 0.5477285 0.4045430), wk = 0.0029070 k( 300) = ( 0.5440571 0.5440571 0.4118858), wk = 0.0029070 k( 301) = ( 0.5403857 0.5403857 0.4192287), wk = 0.0029070 k( 302) = ( 0.5367142 0.5367142 0.4265715), wk = 0.0029070 k( 303) = ( 0.5330428 0.5330428 0.4339144), wk = 0.0029070 k( 304) = ( 0.5293714 0.5293714 0.4412572), wk = 0.0029070 k( 305) = ( 0.5257000 0.5257000 0.4486001), wk = 0.0029070 k( 306) = ( 0.5220285 0.5220285 0.4559429), wk = 0.0029070 k( 307) = ( 0.5183571 0.5183571 0.4632858), wk = 0.0029070 k( 308) = ( 0.5146857 0.5146857 0.4706286), wk = 0.0029070 k( 309) = ( 0.5110143 0.5110143 0.4779715), wk = 0.0029070 k( 310) = ( 0.5073429 0.5073429 0.4853143), wk = 0.0029070 k( 311) = ( 0.5036714 0.5036714 0.4926571), wk = 0.0029070 k( 312) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 k( 313) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029070 k( 314) = ( 0.5085272 0.0118654 0.0118654), wk = 0.0029070 k( 315) = ( 0.5170543 0.0237309 0.0237309), wk = 0.0029070 k( 316) = ( 0.5255815 0.0355963 0.0355963), wk = 0.0029070 k( 317) = ( 0.5341087 0.0474618 0.0474618), wk = 0.0029070 k( 318) = ( 0.5426359 0.0593272 0.0593272), wk = 0.0029070 k( 319) = ( 0.5511631 0.0711927 0.0711927), wk = 0.0029070 k( 320) = ( 0.5596902 0.0830581 0.0830581), wk = 0.0029070 k( 321) = ( 0.5682174 0.0949236 0.0949236), wk = 0.0029070 k( 322) = ( 0.5767446 0.1067890 0.1067890), wk = 0.0029070 k( 323) = ( 0.5852718 0.1186544 0.1186544), wk = 0.0029070 k( 324) = ( 0.5937989 0.1305199 0.1305199), wk = 0.0029070 k( 325) = ( 0.6023261 0.1423853 0.1423853), wk = 0.0029070 k( 326) = ( 0.6108533 0.1542508 0.1542508), wk = 0.0029070 k( 327) = ( 0.6193805 0.1661162 0.1661162), wk = 0.0029070 k( 328) = ( 0.6279077 0.1779817 0.1779817), wk = 0.0029070 k( 329) = ( 0.6364348 0.1898471 0.1898471), wk = 0.0029070 k( 330) = ( 0.6449620 0.2017126 0.2017125), wk = 0.0029070 k( 331) = ( 0.6534892 0.2135780 0.2135780), wk = 0.0029070 k( 332) = ( 0.6620164 0.2254434 0.2254434), wk = 0.0029070 k( 333) = ( 0.6705435 0.2373089 0.2373089), wk = 0.0029070 k( 334) = ( 0.6790707 0.2491743 0.2491743), wk = 0.0029070 k( 335) = ( 0.6875979 0.2610398 0.2610398), wk = 0.0029070 k( 336) = ( 0.6961251 0.2729052 0.2729052), wk = 0.0029070 k( 337) = ( 0.7046522 0.2847707 0.2847706), wk = 0.0029070 k( 338) = ( 0.7131794 0.2966361 0.2966361), wk = 0.0029070 k( 339) = ( 0.7217066 0.3085015 0.3085015), wk = 0.0029070 k( 340) = ( 0.7302338 0.3203670 0.3203670), wk = 0.0029070 k( 341) = ( 0.7387609 0.3322324 0.3322324), wk = 0.0029070 k( 342) = ( 0.7472881 0.3440979 0.3440979), wk = 0.0029070 k( 343) = ( 0.7558153 0.3559633 0.3559633), wk = 0.0029070 k( 344) = ( 0.7643425 0.3678288 0.3678288), wk = 0.0029070 Dense grid: 21759 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 6533 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 48, 18) NL pseudopotentials 0.02 Mb ( 24, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.00 Mb ( 605) G-vector shells 0.00 Mb ( 517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 48, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 48, 2, 18) The potential is recalculated from file : ./SbAs.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 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.0 secs Computing kpt #: 15 total cpu time spent up to now is 3.1 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.3 secs Computing kpt #: 18 total cpu time spent up to now is 3.4 secs Computing kpt #: 19 total cpu time spent up to now is 3.4 secs Computing kpt #: 20 total cpu time spent up to now is 3.5 secs Computing kpt #: 21 total cpu time spent up to now is 3.6 secs Computing kpt #: 22 total cpu time spent up to now is 3.7 secs Computing kpt #: 23 total cpu time spent up to now is 3.7 secs Computing kpt #: 24 total cpu time spent up to now is 3.8 secs Computing kpt #: 25 total cpu time spent up to now is 3.9 secs Computing kpt #: 26 total cpu time spent up to now is 3.9 secs Computing kpt #: 27 total cpu time spent up to now is 4.0 secs Computing kpt #: 28 total cpu time spent up to now is 4.1 secs Computing kpt #: 29 total cpu time spent up to now is 4.1 secs Computing kpt #: 30 total cpu time spent up to now is 4.2 secs Computing kpt #: 31 total cpu time spent up to now is 4.3 secs Computing kpt #: 32 total cpu time spent up to now is 4.3 secs Computing kpt #: 33 total cpu time spent up to now is 4.4 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 4.6 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 4.9 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 5.3 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 5.6 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 5.9 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 6.3 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 7.1 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 7.2 secs Computing kpt #: 72 total cpu time spent up to now is 7.3 secs Computing kpt #: 73 total cpu time spent up to now is 7.4 secs Computing kpt #: 74 total cpu time spent up to now is 7.4 secs Computing kpt #: 75 total cpu time spent up to now is 7.5 secs Computing kpt #: 76 total cpu time spent up to now is 7.6 secs Computing kpt #: 77 total cpu time spent up to now is 7.6 secs Computing kpt #: 78 total cpu time spent up to now is 7.7 secs Computing kpt #: 79 total cpu time spent up to now is 7.8 secs Computing kpt #: 80 total cpu time spent up to now is 7.9 secs Computing kpt #: 81 total cpu time spent up to now is 7.9 secs Computing kpt #: 82 total cpu time spent up to now is 8.0 secs Computing kpt #: 83 total cpu time spent up to now is 8.1 secs Computing kpt #: 84 total cpu time spent up to now is 8.2 secs Computing kpt #: 85 total cpu time spent up to now is 8.2 secs Computing kpt #: 86 total cpu time spent up to now is 8.3 secs Computing kpt #: 87 total cpu time spent up to now is 8.4 secs Computing kpt #: 88 total cpu time spent up to now is 8.5 secs Computing kpt #: 89 total cpu time spent up to now is 8.5 secs Computing kpt #: 90 total cpu time spent up to now is 8.6 secs Computing kpt #: 91 total cpu time spent up to now is 8.7 secs Computing kpt #: 92 total cpu time spent up to now is 8.7 secs Computing kpt #: 93 total cpu time spent up to now is 8.8 secs Computing kpt #: 94 total cpu time spent up to now is 8.9 secs Computing kpt #: 95 total cpu time spent up to now is 8.9 secs Computing kpt #: 96 total cpu time spent up to now is 9.0 secs Computing kpt #: 97 total cpu time spent up to now is 9.1 secs Computing kpt #: 98 total cpu time spent up to now is 9.1 secs Computing kpt #: 99 total cpu time spent up to now is 9.2 secs Computing kpt #: 100 total cpu time spent up to now is 9.3 secs Computing kpt #: 101 total cpu time spent up to now is 9.4 secs Computing kpt #: 102 total cpu time spent up to now is 9.4 secs Computing kpt #: 103 total cpu time spent up to now is 9.5 secs Computing kpt #: 104 total cpu time spent up to now is 9.6 secs Computing kpt #: 105 total cpu time spent up to now is 9.7 secs Computing kpt #: 106 total cpu time spent up to now is 9.7 secs Computing kpt #: 107 total cpu time spent up to now is 9.9 secs Computing kpt #: 108 total cpu time spent up to now is 10.0 secs Computing kpt #: 109 total cpu time spent up to now is 10.1 secs Computing kpt #: 110 total cpu time spent up to now is 10.2 secs Computing kpt #: 111 total cpu time spent up to now is 10.2 secs Computing kpt #: 112 total cpu time spent up to now is 10.3 secs Computing kpt #: 113 total cpu time spent up to now is 10.4 secs Computing kpt #: 114 total cpu time spent up to now is 10.5 secs Computing kpt #: 115 total cpu time spent up to now is 10.5 secs Computing kpt #: 116 total cpu time spent up to now is 10.6 secs Computing kpt #: 117 total cpu time spent up to now is 10.7 secs Computing kpt #: 118 total cpu time spent up to now is 10.8 secs Computing kpt #: 119 total cpu time spent up to now is 10.9 secs Computing kpt #: 120 total cpu time spent up to now is 10.9 secs Computing kpt #: 121 total cpu time spent up to now is 11.0 secs Computing kpt #: 122 total cpu time spent up to now is 11.1 secs Computing kpt #: 123 total cpu time spent up to now is 11.2 secs Computing kpt #: 124 total cpu time spent up to now is 11.2 secs Computing kpt #: 125 total cpu time spent up to now is 11.3 secs Computing kpt #: 126 total cpu time spent up to now is 11.4 secs Computing kpt #: 127 total cpu time spent up to now is 11.4 secs Computing kpt #: 128 total cpu time spent up to now is 11.5 secs Computing kpt #: 129 total cpu time spent up to now is 11.6 secs Computing kpt #: 130 total cpu time spent up to now is 11.6 secs Computing kpt #: 131 total cpu time spent up to now is 11.7 secs Computing kpt #: 132 total cpu time spent up to now is 11.7 secs Computing kpt #: 133 total cpu time spent up to now is 11.8 secs Computing kpt #: 134 total cpu time spent up to now is 11.9 secs Computing kpt #: 135 total cpu time spent up to now is 11.9 secs Computing kpt #: 136 total cpu time spent up to now is 12.0 secs Computing kpt #: 137 total cpu time spent up to now is 12.0 secs Computing kpt #: 138 total cpu time spent up to now is 12.1 secs Computing kpt #: 139 total cpu time spent up to now is 12.2 secs Computing kpt #: 140 total cpu time spent up to now is 12.2 secs Computing kpt #: 141 total cpu time spent up to now is 12.3 secs Computing kpt #: 142 total cpu time spent up to now is 12.3 secs Computing kpt #: 143 total cpu time spent up to now is 12.4 secs Computing kpt #: 144 total cpu time spent up to now is 12.4 secs Computing kpt #: 145 total cpu time spent up to now is 12.5 secs Computing kpt #: 146 total cpu time spent up to now is 12.6 secs Computing kpt #: 147 total cpu time spent up to now is 12.6 secs Computing kpt #: 148 total cpu time spent up to now is 12.7 secs Computing kpt #: 149 total cpu time spent up to now is 12.7 secs Computing kpt #: 150 total cpu time spent up to now is 12.8 secs Computing kpt #: 151 total cpu time spent up to now is 12.8 secs Computing kpt #: 152 total cpu time spent up to now is 12.9 secs Computing kpt #: 153 total cpu time spent up to now is 12.9 secs Computing kpt #: 154 total cpu time spent up to now is 13.0 secs Computing kpt #: 155 total cpu time spent up to now is 13.1 secs Computing kpt #: 156 total cpu time spent up to now is 13.1 secs Computing kpt #: 157 total cpu time spent up to now is 13.2 secs Computing kpt #: 158 total cpu time spent up to now is 13.2 secs Computing kpt #: 159 total cpu time spent up to now is 13.3 secs Computing kpt #: 160 total cpu time spent up to now is 13.4 secs Computing kpt #: 161 total cpu time spent up to now is 13.4 secs Computing kpt #: 162 total cpu time spent up to now is 13.5 secs Computing kpt #: 163 total cpu time spent up to now is 13.6 secs Computing kpt #: 164 total cpu time spent up to now is 13.6 secs Computing kpt #: 165 total cpu time spent up to now is 13.7 secs Computing kpt #: 166 total cpu time spent up to now is 13.8 secs Computing kpt #: 167 total cpu time spent up to now is 13.8 secs Computing kpt #: 168 total cpu time spent up to now is 13.9 secs Computing kpt #: 169 total cpu time spent up to now is 14.0 secs Computing kpt #: 170 total cpu time spent up to now is 14.0 secs Computing kpt #: 171 total cpu time spent up to now is 14.1 secs Computing kpt #: 172 total cpu time spent up to now is 14.2 secs Computing kpt #: 173 total cpu time spent up to now is 14.2 secs Computing kpt #: 174 total cpu time spent up to now is 14.3 secs Computing kpt #: 175 total cpu time spent up to now is 14.3 secs Computing kpt #: 176 total cpu time spent up to now is 14.4 secs Computing kpt #: 177 total cpu time spent up to now is 14.5 secs Computing kpt #: 178 total cpu time spent up to now is 14.5 secs Computing kpt #: 179 total cpu time spent up to now is 14.6 secs Computing kpt #: 180 total cpu time spent up to now is 14.7 secs Computing kpt #: 181 total cpu time spent up to now is 14.7 secs Computing kpt #: 182 total cpu time spent up to now is 14.8 secs Computing kpt #: 183 total cpu time spent up to now is 14.9 secs Computing kpt #: 184 total cpu time spent up to now is 14.9 secs Computing kpt #: 185 total cpu time spent up to now is 15.0 secs Computing kpt #: 186 total cpu time spent up to now is 15.1 secs Computing kpt #: 187 total cpu time spent up to now is 15.1 secs Computing kpt #: 188 total cpu time spent up to now is 15.2 secs Computing kpt #: 189 total cpu time spent up to now is 15.3 secs Computing kpt #: 190 total cpu time spent up to now is 15.3 secs Computing kpt #: 191 total cpu time spent up to now is 15.4 secs Computing kpt #: 192 total cpu time spent up to now is 15.5 secs Computing kpt #: 193 total cpu time spent up to now is 15.5 secs Computing kpt #: 194 total cpu time spent up to now is 15.6 secs Computing kpt #: 195 total cpu time spent up to now is 15.7 secs Computing kpt #: 196 total cpu time spent up to now is 15.7 secs Computing kpt #: 197 total cpu time spent up to now is 15.8 secs Computing kpt #: 198 total cpu time spent up to now is 15.9 secs Computing kpt #: 199 total cpu time spent up to now is 15.9 secs Computing kpt #: 200 total cpu time spent up to now is 16.0 secs Computing kpt #: 201 total cpu time spent up to now is 16.1 secs Computing kpt #: 202 total cpu time spent up to now is 16.1 secs Computing kpt #: 203 total cpu time spent up to now is 16.2 secs Computing kpt #: 204 total cpu time spent up to now is 16.3 secs Computing kpt #: 205 total cpu time spent up to now is 16.3 secs Computing kpt #: 206 total cpu time spent up to now is 16.4 secs Computing kpt #: 207 total cpu time spent up to now is 16.4 secs Computing kpt #: 208 total cpu time spent up to now is 16.5 secs Computing kpt #: 209 total cpu time spent up to now is 16.6 secs Computing kpt #: 210 total cpu time spent up to now is 16.6 secs Computing kpt #: 211 total cpu time spent up to now is 16.7 secs Computing kpt #: 212 total cpu time spent up to now is 16.8 secs Computing kpt #: 213 total cpu time spent up to now is 16.8 secs Computing kpt #: 214 total cpu time spent up to now is 16.9 secs Computing kpt #: 215 total cpu time spent up to now is 17.0 secs Computing kpt #: 216 total cpu time spent up to now is 17.0 secs Computing kpt #: 217 total cpu time spent up to now is 17.1 secs Computing kpt #: 218 total cpu time spent up to now is 17.2 secs Computing kpt #: 219 total cpu time spent up to now is 17.2 secs Computing kpt #: 220 total cpu time spent up to now is 17.3 secs Computing kpt #: 221 total cpu time spent up to now is 17.4 secs Computing kpt #: 222 total cpu time spent up to now is 17.4 secs Computing kpt #: 223 total cpu time spent up to now is 17.5 secs Computing kpt #: 224 total cpu time spent up to now is 17.6 secs Computing kpt #: 225 total cpu time spent up to now is 17.7 secs Computing kpt #: 226 total cpu time spent up to now is 17.7 secs Computing kpt #: 227 total cpu time spent up to now is 17.8 secs Computing kpt #: 228 total cpu time spent up to now is 17.9 secs Computing kpt #: 229 total cpu time spent up to now is 17.9 secs Computing kpt #: 230 total cpu time spent up to now is 18.0 secs Computing kpt #: 231 total cpu time spent up to now is 18.0 secs Computing kpt #: 232 total cpu time spent up to now is 18.1 secs Computing kpt #: 233 total cpu time spent up to now is 18.2 secs Computing kpt #: 234 total cpu time spent up to now is 18.2 secs Computing kpt #: 235 total cpu time spent up to now is 18.3 secs Computing kpt #: 236 total cpu time spent up to now is 18.3 secs Computing kpt #: 237 total cpu time spent up to now is 18.4 secs Computing kpt #: 238 total cpu time spent up to now is 18.4 secs Computing kpt #: 239 total cpu time spent up to now is 18.5 secs Computing kpt #: 240 total cpu time spent up to now is 18.6 secs Computing kpt #: 241 total cpu time spent up to now is 18.6 secs Computing kpt #: 242 total cpu time spent up to now is 18.7 secs Computing kpt #: 243 total cpu time spent up to now is 18.7 secs Computing kpt #: 244 total cpu time spent up to now is 18.8 secs Computing kpt #: 245 total cpu time spent up to now is 18.8 secs Computing kpt #: 246 total cpu time spent up to now is 18.9 secs Computing kpt #: 247 total cpu time spent up to now is 18.9 secs Computing kpt #: 248 total cpu time spent up to now is 19.0 secs Computing kpt #: 249 total cpu time spent up to now is 19.0 secs Computing kpt #: 250 total cpu time spent up to now is 19.1 secs Computing kpt #: 251 total cpu time spent up to now is 19.1 secs Computing kpt #: 252 total cpu time spent up to now is 19.2 secs Computing kpt #: 253 total cpu time spent up to now is 19.2 secs Computing kpt #: 254 total cpu time spent up to now is 19.3 secs Computing kpt #: 255 total cpu time spent up to now is 19.3 secs Computing kpt #: 256 total cpu time spent up to now is 19.4 secs Computing kpt #: 257 total cpu time spent up to now is 19.5 secs Computing kpt #: 258 total cpu time spent up to now is 19.5 secs Computing kpt #: 259 total cpu time spent up to now is 19.6 secs Computing kpt #: 260 total cpu time spent up to now is 19.6 secs Computing kpt #: 261 total cpu time spent up to now is 19.7 secs Computing kpt #: 262 total cpu time spent up to now is 19.7 secs Computing kpt #: 263 total cpu time spent up to now is 19.8 secs Computing kpt #: 264 total cpu time spent up to now is 19.9 secs Computing kpt #: 265 total cpu time spent up to now is 20.0 secs Computing kpt #: 266 total cpu time spent up to now is 20.0 secs Computing kpt #: 267 total cpu time spent up to now is 20.1 secs Computing kpt #: 268 total cpu time spent up to now is 20.1 secs Computing kpt #: 269 total cpu time spent up to now is 20.2 secs Computing kpt #: 270 total cpu time spent up to now is 20.2 secs Computing kpt #: 271 total cpu time spent up to now is 20.3 secs Computing kpt #: 272 total cpu time spent up to now is 20.4 secs Computing kpt #: 273 total cpu time spent up to now is 20.4 secs Computing kpt #: 274 total cpu time spent up to now is 20.5 secs Computing kpt #: 275 total cpu time spent up to now is 20.5 secs Computing kpt #: 276 total cpu time spent up to now is 20.6 secs Computing kpt #: 277 total cpu time spent up to now is 20.6 secs Computing kpt #: 278 total cpu time spent up to now is 20.7 secs Computing kpt #: 279 total cpu time spent up to now is 20.8 secs Computing kpt #: 280 total cpu time spent up to now is 20.8 secs Computing kpt #: 281 total cpu time spent up to now is 20.9 secs Computing kpt #: 282 total cpu time spent up to now is 20.9 secs Computing kpt #: 283 total cpu time spent up to now is 21.0 secs Computing kpt #: 284 total cpu time spent up to now is 21.0 secs Computing kpt #: 285 total cpu time spent up to now is 21.1 secs Computing kpt #: 286 total cpu time spent up to now is 21.2 secs Computing kpt #: 287 total cpu time spent up to now is 21.2 secs Computing kpt #: 288 total cpu time spent up to now is 21.3 secs Computing kpt #: 289 total cpu time spent up to now is 21.3 secs Computing kpt #: 290 total cpu time spent up to now is 21.4 secs Computing kpt #: 291 total cpu time spent up to now is 21.5 secs Computing kpt #: 292 total cpu time spent up to now is 21.5 secs Computing kpt #: 293 total cpu time spent up to now is 21.6 secs Computing kpt #: 294 total cpu time spent up to now is 21.7 secs Computing kpt #: 295 total cpu time spent up to now is 21.7 secs Computing kpt #: 296 total cpu time spent up to now is 21.8 secs Computing kpt #: 297 total cpu time spent up to now is 21.8 secs Computing kpt #: 298 total cpu time spent up to now is 21.9 secs Computing kpt #: 299 total cpu time spent up to now is 22.0 secs Computing kpt #: 300 total cpu time spent up to now is 22.0 secs Computing kpt #: 301 total cpu time spent up to now is 22.1 secs Computing kpt #: 302 total cpu time spent up to now is 22.2 secs Computing kpt #: 303 total cpu time spent up to now is 22.3 secs Computing kpt #: 304 total cpu time spent up to now is 22.3 secs Computing kpt #: 305 total cpu time spent up to now is 22.4 secs Computing kpt #: 306 total cpu time spent up to now is 22.5 secs Computing kpt #: 307 total cpu time spent up to now is 22.5 secs Computing kpt #: 308 total cpu time spent up to now is 22.6 secs Computing kpt #: 309 total cpu time spent up to now is 22.7 secs Computing kpt #: 310 total cpu time spent up to now is 22.7 secs Computing kpt #: 311 total cpu time spent up to now is 22.8 secs Computing kpt #: 312 total cpu time spent up to now is 22.9 secs Computing kpt #: 313 total cpu time spent up to now is 22.9 secs Computing kpt #: 314 total cpu time spent up to now is 23.0 secs Computing kpt #: 315 total cpu time spent up to now is 23.1 secs Computing kpt #: 316 total cpu time spent up to now is 23.2 secs Computing kpt #: 317 total cpu time spent up to now is 23.2 secs Computing kpt #: 318 total cpu time spent up to now is 23.3 secs Computing kpt #: 319 total cpu time spent up to now is 23.3 secs Computing kpt #: 320 total cpu time spent up to now is 23.4 secs Computing kpt #: 321 total cpu time spent up to now is 23.5 secs Computing kpt #: 322 total cpu time spent up to now is 23.5 secs Computing kpt #: 323 total cpu time spent up to now is 23.6 secs Computing kpt #: 324 total cpu time spent up to now is 23.7 secs Computing kpt #: 325 total cpu time spent up to now is 23.7 secs Computing kpt #: 326 total cpu time spent up to now is 23.8 secs Computing kpt #: 327 total cpu time spent up to now is 23.8 secs Computing kpt #: 328 total cpu time spent up to now is 23.9 secs Computing kpt #: 329 total cpu time spent up to now is 23.9 secs Computing kpt #: 330 total cpu time spent up to now is 24.0 secs Computing kpt #: 331 total cpu time spent up to now is 24.1 secs Computing kpt #: 332 total cpu time spent up to now is 24.1 secs Computing kpt #: 333 total cpu time spent up to now is 24.2 secs Computing kpt #: 334 total cpu time spent up to now is 24.2 secs Computing kpt #: 335 total cpu time spent up to now is 24.3 secs Computing kpt #: 336 total cpu time spent up to now is 24.4 secs Computing kpt #: 337 total cpu time spent up to now is 24.4 secs Computing kpt #: 338 total cpu time spent up to now is 24.5 secs Computing kpt #: 339 total cpu time spent up to now is 24.5 secs Computing kpt #: 340 total cpu time spent up to now is 24.6 secs Computing kpt #: 341 total cpu time spent up to now is 24.6 secs Computing kpt #: 342 total cpu time spent up to now is 24.7 secs Computing kpt #: 343 total cpu time spent up to now is 24.8 secs Computing kpt #: 344 total cpu time spent up to now is 24.8 secs ethr = 1.00E-07, avg # of iterations = 16.0 total cpu time spent up to now is 24.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -6.3363 -6.3363 1.8553 1.8553 4.5160 4.5160 5.6328 5.6328 5.9295 5.9295 10.1740 10.1740 10.8636 10.8636 11.2068 11.2068 11.8000 11.8000 k = 0.0104-0.0071-0.0048 ( 815 PWs) bands (ev): -6.3350 -6.3350 1.8503 1.8503 4.5175 4.5175 5.6333 5.6333 5.9297 5.9297 10.1682 10.1682 10.8564 10.8564 11.1983 11.1983 11.8043 11.8043 k = 0.0208-0.0141-0.0097 ( 815 PWs) bands (ev): -6.3310 -6.3310 1.8353 1.8353 4.5219 4.5219 5.6346 5.6346 5.9303 5.9303 10.1507 10.1507 10.8348 10.8348 11.1734 11.1734 11.8164 11.8164 k = 0.0312-0.0212-0.0145 ( 813 PWs) bands (ev): -6.3245 -6.3245 1.8104 1.8104 4.5290 4.5290 5.6367 5.6367 5.9315 5.9315 10.1219 10.1219 10.7996 10.7996 11.1330 11.1330 11.8363 11.8363 k = 0.0417-0.0282-0.0194 ( 809 PWs) bands (ev): -6.3154 -6.3154 1.7759 1.7759 4.5387 4.5387 5.6396 5.6396 5.9331 5.9331 10.0824 10.0824 10.7514 10.7514 11.0789 11.0789 11.8635 11.8635 k = 0.0521-0.0353-0.0242 ( 808 PWs) bands (ev): -6.3037 -6.3037 1.7323 1.7323 4.5506 4.5506 5.6433 5.6433 5.9354 5.9354 10.0328 10.0328 10.6914 10.6914 11.0128 11.0128 11.8978 11.8978 k = 0.0625-0.0423-0.0291 ( 808 PWs) bands (ev): -6.2894 -6.2894 1.6801 1.6801 4.5643 4.5643 5.6477 5.6477 5.9384 5.9384 9.9740 9.9740 10.6208 10.6208 10.9366 10.9366 11.9387 11.9387 k = 0.0729-0.0494-0.0339 ( 804 PWs) bands (ev): -6.2726 -6.2726 1.6196 1.6196 4.5796 4.5796 5.6528 5.6528 5.9423 5.9423 9.9069 9.9069 10.5408 10.5408 10.8521 10.8521 11.9861 11.9861 k = 0.0833-0.0565-0.0388 ( 806 PWs) bands (ev): -6.2531 -6.2531 1.5515 1.5515 4.5961 4.5961 5.6584 5.6584 5.9471 5.9471 9.8323 9.8323 10.4527 10.4527 10.7610 10.7610 12.0395 12.0395 k = 0.0938-0.0635-0.0436 ( 806 PWs) bands (ev): -6.2311 -6.2311 1.4763 1.4763 4.6135 4.6135 5.6645 5.6645 5.9531 5.9531 9.7511 9.7511 10.3576 10.3576 10.6647 10.6647 12.0986 12.0986 k = 0.1042-0.0706-0.0484 ( 808 PWs) bands (ev): -6.2065 -6.2065 1.3945 1.3945 4.6314 4.6314 5.6709 5.6709 5.9604 5.9604 9.6642 9.6642 10.2566 10.2566 10.5643 10.5643 12.1629 12.1629 k = 0.1146-0.0776-0.0533 ( 810 PWs) bands (ev): -6.1793 -6.1793 1.3067 1.3067 4.6497 4.6497 5.6776 5.6776 5.9690 5.9690 9.5725 9.5725 10.1509 10.1509 10.4610 10.4610 12.2313 12.2313 k = 0.1250-0.0847-0.0581 ( 808 PWs) bands (ev): -6.1496 -6.1496 1.2134 1.2134 4.6681 4.6681 5.6844 5.6844 5.9792 5.9792 9.4766 9.4766 10.0414 10.0414 10.3556 10.3556 12.3023 12.3023 k = 0.1354-0.0917-0.0630 ( 812 PWs) bands (ev): -6.1173 -6.1173 1.1150 1.1150 4.6865 4.6865 5.6912 5.6912 5.9910 5.9910 9.3772 9.3772 9.9291 9.9291 10.2487 10.2487 12.3719 12.3719 k = 0.1458-0.0988-0.0678 ( 814 PWs) bands (ev): -6.0825 -6.0825 1.0120 1.0120 4.7049 4.7049 5.6981 5.6981 6.0043 6.0043 9.2751 9.2751 9.8145 9.8145 10.1409 10.1409 12.4332 12.4332 k = 0.1562-0.1059-0.0727 ( 814 PWs) bands (ev): -6.0452 -6.0452 0.9050 0.9050 4.7232 4.7232 5.7049 5.7049 6.0192 6.0192 9.1706 9.1706 9.6986 9.6986 10.0327 10.0327 12.4778 12.4778 k = 0.1667-0.1129-0.0775 ( 814 PWs) bands (ev): -6.0053 -6.0053 0.7942 0.7942 4.7415 4.7415 5.7117 5.7117 6.0356 6.0356 9.0644 9.0644 9.5818 9.5818 9.9246 9.9246 12.5057 12.5057 k = 0.1771-0.1200-0.0824 ( 815 PWs) bands (ev): -5.9630 -5.9630 0.6800 0.6800 4.7597 4.7597 5.7186 5.7186 6.0534 6.0534 8.9569 8.9569 9.4647 9.4647 9.8167 9.8167 12.5260 12.5260 k = 0.1875-0.1270-0.0872 ( 812 PWs) bands (ev): -5.9181 -5.9181 0.5629 0.5629 4.7780 4.7780 5.7256 5.7256 6.0725 6.0725 8.8484 8.8484 9.3477 9.3477 9.7095 9.7095 12.5459 12.5459 k = 0.1979-0.1341-0.0920 ( 811 PWs) bands (ev): -5.8709 -5.8709 0.4431 0.4431 4.7965 4.7965 5.7327 5.7327 6.0927 6.0927 8.7393 8.7393 9.2313 9.2313 9.6032 9.6032 12.5688 12.5688 k = 0.2083-0.1411-0.0969 ( 811 PWs) bands (ev): -5.8211 -5.8211 0.3211 0.3211 4.8152 4.8152 5.7402 5.7402 6.1138 6.1138 8.6300 8.6300 9.1157 9.1157 9.4978 9.4978 12.5964 12.5964 k = 0.2188-0.1482-0.1017 ( 811 PWs) bands (ev): -5.7690 -5.7690 0.1970 0.1970 4.8344 4.8344 5.7482 5.7482 6.1358 6.1358 8.5209 8.5209 9.0014 9.0014 9.3938 9.3938 12.6296 12.6296 k = 0.2292-0.1552-0.1066 ( 811 PWs) bands (ev): -5.7145 -5.7145 0.0712 0.0712 4.8540 4.8540 5.7566 5.7566 6.1584 6.1584 8.4120 8.4120 8.8885 8.8885 9.2911 9.2911 12.6690 12.6690 k = 0.2396-0.1623-0.1114 ( 811 PWs) bands (ev): -5.6576 -5.6576 -0.0560 -0.0560 4.8744 4.8744 5.7657 5.7657 6.1815 6.1815 8.3037 8.3037 8.7773 8.7773 9.1899 9.1899 12.7146 12.7146 k = 0.2500-0.1694-0.1163 ( 811 PWs) bands (ev): -5.5984 -5.5984 -0.1845 -0.1845 4.8955 4.8955 5.7756 5.7756 6.2049 6.2049 8.1963 8.1963 8.6679 8.6679 9.0904 9.0904 12.7667 12.7667 k = 0.2604-0.1764-0.1211 ( 813 PWs) bands (ev): -5.5369 -5.5369 -0.3138 -0.3138 4.9175 4.9175 5.7863 5.7863 6.2286 6.2286 8.0900 8.0900 8.5604 8.5604 8.9927 8.9927 12.8251 12.8251 k = 0.2708-0.1835-0.1260 ( 813 PWs) bands (ev): -5.4731 -5.4731 -0.4439 -0.4439 4.9405 4.9405 5.7979 5.7979 6.2523 6.2523 7.9850 7.9850 8.4552 8.4552 8.8967 8.8967 12.8900 12.8900 k = 0.2812-0.1905-0.1308 ( 813 PWs) bands (ev): -5.4071 -5.4071 -0.5743 -0.5743 4.9647 4.9647 5.8106 5.8106 6.2759 6.2759 7.8815 7.8815 8.3522 8.3522 8.8028 8.8028 12.9614 12.9614 k = 0.2917-0.1976-0.1356 ( 811 PWs) bands (ev): -5.3390 -5.3390 -0.7050 -0.7050 4.9901 4.9901 5.8243 5.8243 6.2993 6.2993 7.7799 7.7799 8.2516 8.2516 8.7108 8.7108 13.0391 13.0391 k = 0.3021-0.2046-0.1405 ( 814 PWs) bands (ev): -5.2688 -5.2688 -0.8357 -0.8357 5.0168 5.0168 5.8391 5.8391 6.3222 6.3222 7.6805 7.6805 8.1536 8.1536 8.6209 8.6209 13.1229 13.1229 k = 0.3125-0.2117-0.1453 ( 814 PWs) bands (ev): -5.1965 -5.1965 -0.9662 -0.9662 5.0449 5.0449 5.8551 5.8551 6.3444 6.3444 7.5835 7.5835 8.0582 8.0582 8.5331 8.5331 13.2130 13.2130 k = 0.3229-0.2188-0.1502 ( 810 PWs) bands (ev): -5.1224 -5.1224 -1.0962 -1.0962 5.0745 5.0745 5.8723 5.8723 6.3657 6.3657 7.4894 7.4894 7.9655 7.9655 8.4476 8.4476 13.3093 13.3093 k = 0.3333-0.2258-0.1550 ( 808 PWs) bands (ev): -5.0463 -5.0463 -1.2255 -1.2255 5.1056 5.1056 5.8908 5.8908 6.3855 6.3855 7.3987 7.3987 7.8758 7.8758 8.3643 8.3643 13.4114 13.4114 k = 0.3438-0.2329-0.1599 ( 808 PWs) bands (ev): -4.9686 -4.9686 -1.3539 -1.3539 5.1383 5.1383 5.9104 5.9104 6.4032 6.4032 7.3121 7.3121 7.7892 7.7892 8.2834 8.2834 13.5190 13.5190 k = 0.3542-0.2399-0.1647 ( 810 PWs) bands (ev): -4.8893 -4.8893 -1.4811 -1.4811 5.1726 5.1726 5.9313 5.9313 6.4181 6.4181 7.2303 7.2303 7.7057 7.7057 8.2048 8.2048 13.6322 13.6322 k = 0.3646-0.2470-0.1696 ( 810 PWs) bands (ev): -4.8086 -4.8086 -1.6068 -1.6068 5.2086 5.2086 5.9532 5.9532 6.4289 6.4289 7.1548 7.1548 7.6258 7.6258 8.1288 8.1288 13.7508 13.7508 k = 0.3750-0.2540-0.1744 ( 811 PWs) bands (ev): -4.7267 -4.7267 -1.7307 -1.7307 5.2462 5.2462 5.9763 5.9763 6.4340 6.4340 7.0868 7.0868 7.5496 7.5496 8.0553 8.0553 13.8745 13.8745 k = 0.3854-0.2611-0.1792 ( 814 PWs) bands (ev): -4.6440 -4.6440 -1.8525 -1.8525 5.2854 5.2854 6.0002 6.0002 6.4317 6.4317 7.0282 7.0282 7.4776 7.4776 7.9844 7.9844 14.0033 14.0033 k = 0.3958-0.2682-0.1841 ( 813 PWs) bands (ev): -4.5607 -4.5607 -1.9716 -1.9716 5.3262 5.3262 6.0249 6.0249 6.4202 6.4202 6.9805 6.9805 7.4104 7.4104 7.9164 7.9164 14.1371 14.1371 k = 0.4062-0.2752-0.1889 ( 813 PWs) bands (ev): -4.4774 -4.4774 -2.0876 -2.0876 5.3686 5.3686 6.0501 6.0501 6.3983 6.3983 6.9444 6.9444 7.3487 7.3487 7.8514 7.8514 14.2754 14.2754 k = 0.4167-0.2823-0.1938 ( 815 PWs) bands (ev): -4.3947 -4.3947 -2.1997 -2.1997 5.4123 5.4123 6.0753 6.0753 6.3663 6.3663 6.9189 6.9189 7.2935 7.2935 7.7895 7.7895 14.4181 14.4181 k = 0.4271-0.2893-0.1986 ( 815 PWs) bands (ev): -4.3134 -4.3134 -2.3070 -2.3070 5.4573 5.4573 6.0999 6.0999 6.3264 6.3264 6.9017 6.9017 7.2461 7.2461 7.7312 7.7312 14.5652 14.5652 k = 0.4375-0.2964-0.2035 ( 817 PWs) bands (ev): -4.2347 -4.2347 -2.4084 -2.4084 5.5031 5.5031 6.1224 6.1224 6.2817 6.2817 6.8892 6.8892 7.2080 7.2080 7.6768 7.6768 14.7158 14.7158 k = 0.4479-0.3034-0.2083 ( 818 PWs) bands (ev): -4.1602 -4.1602 -2.5022 -2.5022 5.5492 5.5492 6.1391 6.1391 6.2383 6.2383 6.8780 6.8780 7.1806 7.1806 7.6270 7.6270 14.8697 14.8697 k = 0.4583-0.3105-0.2132 ( 818 PWs) bands (ev): -4.0920 -4.0920 -2.5862 -2.5862 5.5948 5.5948 6.1366 6.1366 6.2115 6.2115 6.8663 6.8663 7.1640 7.1640 7.5827 7.5827 15.0265 15.0265 k = 0.4688-0.3176-0.2180 ( 816 PWs) bands (ev): -4.0330 -4.0330 -2.6574 -2.6574 5.6382 5.6382 6.1055 6.1055 6.2123 6.2123 6.8540 6.8540 7.1567 7.1567 7.5450 7.5450 15.1849 15.1849 k = 0.4792-0.3246-0.2229 ( 814 PWs) bands (ev): -3.9868 -3.9868 -2.7125 -2.7125 5.6765 5.6765 6.0679 6.0679 6.2217 6.2217 6.8428 6.8428 7.1555 7.1555 7.5158 7.5158 15.3418 15.3418 k = 0.4896-0.3317-0.2277 ( 814 PWs) bands (ev): -3.9569 -3.9569 -2.7477 -2.7477 5.7044 5.7044 6.0389 6.0389 6.2292 6.2292 6.8349 6.8349 7.1569 7.1569 7.4971 7.4971 15.4875 15.4875 k = 0.5000-0.3387-0.2325 ( 816 PWs) bands (ev): -3.9466 -3.9466 -2.7598 -2.7598 5.7150 5.7150 6.0278 6.0278 6.2320 6.2320 6.8321 6.8321 7.1577 7.1577 7.4906 7.4906 15.5675 15.5675 k = 0.5000-0.3387-0.2325 ( 816 PWs) bands (ev): -3.9466 -3.9466 -2.7598 -2.7598 5.7150 5.7150 6.0278 6.0278 6.2320 6.2320 6.8321 6.8321 7.1577 7.1577 7.4906 7.4906 15.5675 15.5675 k = 0.5000-0.3310-0.2437 ( 816 PWs) bands (ev): -3.9458 -3.9458 -2.7587 -2.7587 5.7087 5.7087 6.0158 6.0158 6.2012 6.2012 6.8248 6.8248 7.1550 7.1550 7.5551 7.5551 15.5680 15.5680 k = 0.5000-0.3233-0.2550 ( 816 PWs) bands (ev): -3.9433 -3.9433 -2.7556 -2.7556 5.6888 5.6888 5.9632 5.9632 6.1472 6.1472 6.7667 6.7667 7.2136 7.2136 7.6972 7.6972 15.5692 15.5692 k = 0.5000-0.3156-0.2662 ( 816 PWs) bands (ev): -3.9393 -3.9393 -2.7503 -2.7503 5.6516 5.6516 5.8539 5.8539 6.1199 6.1199 6.6662 6.6662 7.3433 7.3433 7.8686 7.8686 15.5709 15.5709 k = 0.5000-0.3079-0.2774 ( 812 PWs) bands (ev): -3.9337 -3.9337 -2.7429 -2.7429 5.5891 5.5891 5.7172 5.7172 6.1128 6.1128 6.5618 6.5618 7.5071 7.5071 8.0532 8.0532 15.5724 15.5724 k = 0.5000-0.3003-0.2886 ( 812 PWs) bands (ev): -3.9265 -3.9265 -2.7334 -2.7334 5.4855 5.4855 5.5863 5.5863 6.1135 6.1135 6.4719 6.4719 7.6872 7.6872 8.2449 8.2449 15.5727 15.5727 k = 0.5000-0.2926-0.2998 ( 816 PWs) bands (ev): -3.9177 -3.9177 -2.7219 -2.7219 5.3405 5.3405 5.4683 5.4683 6.1179 6.1179 6.4036 6.4036 7.8763 7.8763 8.4407 8.4407 15.5705 15.5705 k = 0.5000-0.2849-0.3110 ( 816 PWs) bands (ev): -3.9075 -3.9075 -2.7084 -2.7084 5.1794 5.1794 5.3439 5.3439 6.1245 6.1245 6.3577 6.3577 8.0710 8.0710 8.6393 8.6393 15.5639 15.5639 k = 0.5000-0.2772-0.3222 ( 816 PWs) bands (ev): -3.8958 -3.8958 -2.6929 -2.6929 5.0141 5.0141 5.2072 5.2072 6.1328 6.1328 6.3310 6.3310 8.2693 8.2693 8.8393 8.8393 15.5508 15.5508 k = 0.5000-0.2695-0.3334 ( 816 PWs) bands (ev): -3.8826 -3.8826 -2.6755 -2.6755 4.8485 4.8485 5.0605 5.0605 6.1428 6.1428 6.3193 6.3193 8.4703 8.4703 9.0400 9.0400 15.5285 15.5285 k = 0.5000-0.2618-0.3446 ( 818 PWs) bands (ev): -3.8682 -3.8682 -2.6562 -2.6562 4.6840 4.6840 4.9070 4.9070 6.1546 6.1546 6.3188 6.3188 8.6729 8.6729 9.2406 9.2406 15.4944 15.4944 k = 0.5000-0.2541-0.3558 ( 816 PWs) bands (ev): -3.8524 -3.8524 -2.6350 -2.6350 4.5215 4.5215 4.7496 4.7496 6.1683 6.1683 6.3267 6.3267 8.8766 8.8766 9.4406 9.4406 15.4468 15.4468 k = 0.5000-0.2464-0.3670 ( 816 PWs) bands (ev): -3.8354 -3.8354 -2.6122 -2.6122 4.3616 4.3616 4.5903 4.5903 6.1839 6.1839 6.3409 6.3409 9.0809 9.0809 9.6394 9.6394 15.3850 15.3850 k = 0.5000-0.2387-0.3782 ( 816 PWs) bands (ev): -3.8173 -3.8173 -2.5876 -2.5876 4.2046 4.2046 4.4306 4.4306 6.2016 6.2016 6.3598 6.3598 9.2853 9.2853 9.8363 9.8363 15.3095 15.3095 k = 0.5000-0.2310-0.3894 ( 814 PWs) bands (ev): -3.7981 -3.7981 -2.5615 -2.5615 4.0509 4.0509 4.2717 4.2717 6.2212 6.2212 6.3827 6.3827 9.4894 9.4894 10.0309 10.0309 15.2224 15.2224 k = 0.5000-0.2233-0.4006 ( 818 PWs) bands (ev): -3.7780 -3.7780 -2.5340 -2.5340 3.9006 3.9006 4.1145 4.1145 6.2427 6.2427 6.4087 6.4087 9.6927 9.6927 10.2225 10.2225 15.1259 15.1259 k = 0.5000-0.2156-0.4118 ( 812 PWs) bands (ev): -3.7570 -3.7570 -2.5051 -2.5051 3.7541 3.7541 3.9597 3.9597 6.2659 6.2659 6.4377 6.4377 9.8950 9.8950 10.4107 10.4107 15.0230 15.0230 k = 0.5000-0.2079-0.4230 ( 810 PWs) bands (ev): -3.7354 -3.7354 -2.4750 -2.4750 3.6115 3.6115 3.8078 3.8078 6.2908 6.2908 6.4689 6.4689 10.0956 10.0956 10.5950 10.5950 14.9157 14.9157 k = 0.5000-0.2002-0.4342 ( 808 PWs) bands (ev): -3.7132 -3.7132 -2.4438 -2.4438 3.4730 3.4730 3.6593 3.6593 6.3172 6.3172 6.5024 6.5024 10.2941 10.2941 10.7745 10.7745 14.8064 14.8064 k = 0.5000-0.1926-0.4454 ( 806 PWs) bands (ev): -3.6905 -3.6905 -2.4118 -2.4118 3.3388 3.3388 3.5147 3.5147 6.3450 6.3450 6.5378 6.5378 10.4902 10.4902 10.9489 10.9489 14.6962 14.6962 k = 0.5000-0.1849-0.4567 ( 806 PWs) bands (ev): -3.6675 -3.6675 -2.3790 -2.3790 3.2091 3.2091 3.3744 3.3744 6.3741 6.3741 6.5750 6.5750 10.6832 10.6832 11.1176 11.1176 14.5867 14.5867 k = 0.5000-0.1772-0.4679 ( 804 PWs) bands (ev): -3.6444 -3.6444 -2.3458 -2.3458 3.0840 3.0840 3.2389 3.2389 6.4044 6.4044 6.6137 6.6137 10.8728 10.8728 11.2800 11.2800 14.4790 14.4790 k = 0.5000-0.1695-0.4791 ( 804 PWs) bands (ev): -3.6213 -3.6213 -2.3123 -2.3123 2.9637 2.9637 3.1086 3.1086 6.4357 6.4357 6.6538 6.6538 11.0581 11.0581 11.4355 11.4355 14.3740 14.3740 k = 0.5000-0.1618-0.4903 ( 804 PWs) bands (ev): -3.5985 -3.5985 -2.2788 -2.2788 2.8483 2.8483 2.9840 2.9840 6.4680 6.4680 6.6952 6.6952 11.2387 11.2387 11.5836 11.5836 14.2727 14.2727 k = 0.5000-0.1541-0.5015 ( 804 PWs) bands (ev): -3.5761 -3.5761 -2.2455 -2.2455 2.7380 2.7380 2.8654 2.8654 6.5011 6.5011 6.7376 6.7376 11.4138 11.4138 11.7237 11.7237 14.1756 14.1756 k = 0.5000-0.1464-0.5127 ( 802 PWs) bands (ev): -3.5543 -3.5543 -2.2129 -2.2129 2.6328 2.6328 2.7535 2.7535 6.5348 6.5348 6.7810 6.7810 11.5825 11.5825 11.8552 11.8552 14.0836 14.0836 k = 0.5000-0.1387-0.5239 ( 800 PWs) bands (ev): -3.5333 -3.5333 -2.1811 -2.1811 2.5331 2.5331 2.6486 2.6486 6.5691 6.5691 6.8252 6.8252 11.7439 11.7439 11.9776 11.9776 13.9973 13.9973 k = 0.5000-0.1310-0.5351 ( 800 PWs) bands (ev): -3.5133 -3.5133 -2.1506 -2.1506 2.4390 2.4390 2.5512 2.5512 6.6038 6.6038 6.8700 6.8700 11.8964 11.8964 12.0906 12.0906 13.9174 13.9174 k = 0.5000-0.1233-0.5463 ( 802 PWs) bands (ev): -3.4946 -3.4946 -2.1217 -2.1217 2.3508 2.3508 2.4615 2.4615 6.6388 6.6388 6.9152 6.9152 12.0384 12.0384 12.1941 12.1941 13.8437 13.8437 k = 0.5000-0.1156-0.5575 ( 802 PWs) bands (ev): -3.4773 -3.4773 -2.0949 -2.0949 2.2690 2.2690 2.3800 2.3800 6.6738 6.6738 6.9605 6.9605 12.1664 12.1664 12.2896 12.2896 13.7773 13.7773 k = 0.5000-0.1079-0.5687 ( 802 PWs) bands (ev): -3.4616 -3.4616 -2.0704 -2.0704 2.1941 2.1941 2.3066 2.3066 6.7088 6.7088 7.0059 7.0059 12.2752 12.2752 12.3801 12.3801 13.7176 13.7176 k = 0.5000-0.1002-0.5799 ( 802 PWs) bands (ev): -3.4478 -3.4478 -2.0488 -2.0488 2.1265 2.1265 2.2415 2.2415 6.7436 6.7436 7.0511 7.0511 12.3592 12.3592 12.4691 12.4691 13.6646 13.6646 k = 0.5000-0.0925-0.5911 ( 804 PWs) bands (ev): -3.4361 -3.4361 -2.0305 -2.0305 2.0670 2.0670 2.1849 2.1849 6.7780 6.7780 7.0959 7.0959 12.4192 12.4192 12.5539 12.5539 13.6185 13.6185 k = 0.5000-0.0849-0.6023 ( 804 PWs) bands (ev): -3.4266 -3.4266 -2.0157 -2.0157 2.0159 2.0159 2.1368 2.1368 6.8118 6.8118 7.1401 7.1401 12.4603 12.4603 12.6280 12.6280 13.5800 13.5800 k = 0.5000-0.0772-0.6135 ( 804 PWs) bands (ev): -3.4194 -3.4194 -2.0049 -2.0049 1.9738 1.9738 2.0971 2.0971 6.8450 6.8450 7.1833 7.1833 12.4868 12.4868 12.6869 12.6869 13.5504 13.5504 k = 0.5000-0.0695-0.6247 ( 802 PWs) bands (ev): -3.4147 -3.4147 -1.9983 -1.9983 1.9409 1.9409 2.0661 2.0661 6.8772 6.8772 7.2256 7.2256 12.5019 12.5019 12.7288 12.7288 13.5305 13.5305 k = 0.5000-0.0618-0.6359 ( 802 PWs) bands (ev): -3.4126 -3.4126 -1.9961 -1.9961 1.9178 1.9178 2.0438 2.0438 6.9084 6.9084 7.2665 7.2665 12.5082 12.5082 12.7539 12.7539 13.5200 13.5200 k = 0.5000-0.0541-0.6472 ( 800 PWs) bands (ev): -3.4132 -3.4132 -1.9985 -1.9985 1.9044 1.9044 2.0301 2.0301 6.9385 6.9385 7.3057 7.3057 12.5081 12.5081 12.7647 12.7647 13.5168 13.5168 k = 0.7643 0.0861-0.2830 ( 800 PWs) bands (ev): -3.4132 -3.4132 -1.9985 -1.9985 1.9044 1.9044 2.0301 2.0301 6.9385 6.9385 7.3057 7.3057 12.5081 12.5081 12.7647 12.7647 13.5168 13.5168 k = 0.7580 0.0904-0.2719 ( 798 PWs) bands (ev): -3.4165 -3.4165 -2.0055 -2.0055 1.9008 1.9008 2.0252 2.0252 6.9668 6.9668 7.3428 7.3428 12.5040 12.5040 12.7645 12.7645 13.5180 13.5180 k = 0.7518 0.0947-0.2609 ( 800 PWs) bands (ev): -3.4224 -3.4224 -2.0171 -2.0171 1.9068 1.9068 2.0290 2.0290 6.9936 6.9936 7.3779 7.3779 12.4975 12.4975 12.7570 12.7570 13.5204 13.5204 k = 0.7455 0.0989-0.2498 ( 808 PWs) bands (ev): -3.4309 -3.4309 -2.0331 -2.0331 1.9222 1.9222 2.0415 2.0415 7.0189 7.0189 7.4108 7.4108 12.4897 12.4897 12.7449 12.7449 13.5213 13.5213 k = 0.7392 0.1032-0.2387 ( 804 PWs) bands (ev): -3.4420 -3.4420 -2.0533 -2.0533 1.9466 1.9466 2.0627 2.0627 7.0425 7.0425 7.4414 7.4414 12.4823 12.4823 12.7308 12.7308 13.5192 13.5192 k = 0.7329 0.1075-0.2276 ( 804 PWs) bands (ev): -3.4556 -3.4556 -2.0774 -2.0774 1.9797 1.9797 2.0927 2.0927 7.0642 7.0642 7.4695 7.4695 12.4755 12.4755 12.7157 12.7157 13.5125 13.5125 k = 0.7266 0.1117-0.2166 ( 804 PWs) bands (ev): -3.4716 -3.4716 -2.1053 -2.1053 2.0210 2.0210 2.1317 2.1317 7.0841 7.0841 7.4949 7.4949 12.4695 12.4695 12.7001 12.7001 13.5006 13.5006 k = 0.7203 0.1160-0.2055 ( 804 PWs) bands (ev): -3.4898 -3.4898 -2.1365 -2.1365 2.0699 2.0699 2.1795 2.1795 7.1019 7.1019 7.5177 7.5177 12.4642 12.4642 12.6835 12.6835 13.4835 13.4835 k = 0.7140 0.1202-0.1944 ( 804 PWs) bands (ev): -3.5100 -3.5100 -2.1707 -2.1707 2.1259 2.1259 2.2363 2.2363 7.1179 7.1179 7.5375 7.5375 12.4594 12.4594 12.6645 12.6645 13.4623 13.4623 k = 0.7077 0.1245-0.1833 ( 802 PWs) bands (ev): -3.5322 -3.5322 -2.2075 -2.2075 2.1885 2.1885 2.3019 2.3019 7.1317 7.1317 7.5545 7.5545 12.4543 12.4543 12.6410 12.6410 13.4390 13.4390 k = 0.7014 0.1288-0.1723 ( 806 PWs) bands (ev): -3.5561 -3.5561 -2.2464 -2.2464 2.2573 2.2573 2.3761 2.3761 7.1436 7.1436 7.5686 7.5686 12.4474 12.4474 12.6098 12.6098 13.4162 13.4162 k = 0.6951 0.1330-0.1612 ( 806 PWs) bands (ev): -3.5815 -3.5815 -2.2872 -2.2872 2.3322 2.3322 2.4585 2.4585 7.1535 7.1535 7.5799 7.5799 12.4372 12.4372 12.5672 12.5672 13.3980 13.3980 k = 0.6888 0.1373-0.1501 ( 804 PWs) bands (ev): -3.6082 -3.6082 -2.3294 -2.3294 2.4128 2.4128 2.5487 2.5487 7.1614 7.1614 7.5884 7.5884 12.4210 12.4210 12.5101 12.5101 13.3880 13.3880 k = 0.6825 0.1416-0.1391 ( 808 PWs) bands (ev): -3.6361 -3.6361 -2.3726 -2.3726 2.4992 2.4992 2.6462 2.6462 7.1674 7.1674 7.5942 7.5942 12.3937 12.3937 12.4385 12.4385 13.3892 13.3892 k = 0.6762 0.1458-0.1280 ( 804 PWs) bands (ev): -3.6648 -3.6648 -2.4166 -2.4166 2.5911 2.5911 2.7505 2.7505 7.1716 7.1716 7.5975 7.5975 12.3297 12.3297 12.3748 12.3748 13.4030 13.4030 k = 0.6699 0.1501-0.1169 ( 804 PWs) bands (ev): -3.6942 -3.6942 -2.4610 -2.4610 2.6885 2.6885 2.8611 2.8611 7.1741 7.1741 7.5984 7.5984 12.2225 12.2225 12.3239 12.3239 13.4287 13.4287 k = 0.6636 0.1544-0.1058 ( 804 PWs) bands (ev): -3.7241 -3.7241 -2.5055 -2.5055 2.7913 2.7913 2.9776 2.9776 7.1750 7.1750 7.5970 7.5970 12.0959 12.0959 12.2616 12.2616 13.4650 13.4650 k = 0.6573 0.1586-0.0948 ( 806 PWs) bands (ev): -3.7544 -3.7544 -2.5499 -2.5499 2.8993 2.8993 3.0997 3.0997 7.1744 7.1744 7.5936 7.5936 11.9548 11.9548 12.1845 12.1845 13.5097 13.5097 k = 0.6511 0.1629-0.0837 ( 804 PWs) bands (ev): -3.7847 -3.7847 -2.5940 -2.5940 3.0124 3.0124 3.2270 3.2270 7.1725 7.1725 7.5884 7.5884 11.8016 11.8016 12.0923 12.0923 13.5615 13.5615 k = 0.6448 0.1671-0.0726 ( 804 PWs) bands (ev): -3.8150 -3.8150 -2.6374 -2.6374 3.1303 3.1303 3.3591 3.3591 7.1694 7.1694 7.5815 7.5815 11.6383 11.6383 11.9854 11.9854 13.6198 13.6198 k = 0.6385 0.1714-0.0615 ( 808 PWs) bands (ev): -3.8451 -3.8451 -2.6800 -2.6800 3.2530 3.2530 3.4957 3.4957 7.1652 7.1652 7.5733 7.5733 11.4665 11.4665 11.8649 11.8649 13.6847 13.6847 k = 0.6322 0.1757-0.0505 ( 810 PWs) bands (ev): -3.8749 -3.8749 -2.7217 -2.7217 3.3803 3.3803 3.6365 3.6365 7.1601 7.1601 7.5639 7.5639 11.2875 11.2875 11.7323 11.7323 13.7567 13.7567 k = 0.6259 0.1799-0.0394 ( 812 PWs) bands (ev): -3.9041 -3.9041 -2.7623 -2.7623 3.5120 3.5120 3.7814 3.7814 7.1543 7.1543 7.5535 7.5535 11.1026 11.1026 11.5889 11.5889 13.8356 13.8356 k = 0.6196 0.1842-0.0283 ( 810 PWs) bands (ev): -3.9326 -3.9326 -2.8015 -2.8015 3.6480 3.6480 3.9299 3.9299 7.1479 7.1479 7.5425 7.5425 10.9129 10.9129 11.4360 11.4360 13.9212 13.9212 k = 0.6133 0.1885-0.0172 ( 810 PWs) bands (ev): -3.9604 -3.9604 -2.8394 -2.8394 3.7880 3.7880 4.0818 4.0818 7.1410 7.1410 7.5309 7.5309 10.7190 10.7190 11.2748 11.2748 14.0129 14.0129 k = 0.6070 0.1927-0.0062 ( 808 PWs) bands (ev): -3.9872 -3.9872 -2.8757 -2.8757 3.9320 3.9320 4.2368 4.2368 7.1339 7.1339 7.5190 7.5190 10.5220 10.5220 11.1064 11.1064 14.1103 14.1103 k = 0.6007 0.1970 0.0049 ( 810 PWs) bands (ev): -4.0131 -4.0131 -2.9104 -2.9104 4.0797 4.0797 4.3946 4.3946 7.1266 7.1266 7.5071 7.5071 10.3223 10.3223 10.9318 10.9318 14.2126 14.2126 k = 0.5944 0.2013 0.0160 ( 810 PWs) bands (ev): -4.0378 -4.0378 -2.9434 -2.9434 4.2310 4.2310 4.5550 4.5550 7.1193 7.1193 7.4953 7.4953 10.1206 10.1206 10.7521 10.7521 14.3191 14.3191 k = 0.5881 0.2055 0.0270 ( 810 PWs) bands (ev): -4.0614 -4.0614 -2.9746 -2.9746 4.3856 4.3856 4.7173 4.7173 7.1122 7.1122 7.4839 7.4839 9.9177 9.9177 10.5682 10.5682 14.4294 14.4294 k = 0.5818 0.2098 0.0381 ( 814 PWs) bands (ev): -4.0836 -4.0836 -3.0040 -3.0040 4.5434 4.5434 4.8813 4.8813 7.1054 7.1054 7.4730 7.4730 9.7140 9.7140 10.3809 10.3809 14.5424 14.5424 k = 0.5755 0.2140 0.0492 ( 810 PWs) bands (ev): -4.1045 -4.1045 -3.0313 -3.0313 4.7042 4.7042 5.0465 5.0465 7.0991 7.0991 7.4631 7.4631 9.5101 9.5101 10.1911 10.1911 14.6578 14.6578 k = 0.5692 0.2183 0.0603 ( 810 PWs) bands (ev): -4.1240 -4.1240 -3.0567 -3.0567 4.8677 4.8677 5.2121 5.2121 7.0934 7.0934 7.4543 7.4543 9.3066 9.3066 9.9996 9.9996 14.7743 14.7743 k = 0.5629 0.2226 0.0713 ( 816 PWs) bands (ev): -4.1419 -4.1419 -3.0801 -3.0801 5.0336 5.0336 5.3772 5.3772 7.0884 7.0884 7.4469 7.4469 9.1041 9.1041 9.8072 9.8072 14.8910 14.8910 k = 0.5566 0.2268 0.0824 ( 818 PWs) bands (ev): -4.1583 -4.1583 -3.1013 -3.1013 5.2016 5.2016 5.5409 5.5409 7.0842 7.0842 7.4415 7.4415 8.9033 8.9033 9.6150 9.6150 15.0068 15.0068 k = 0.5504 0.2311 0.0935 ( 820 PWs) bands (ev): -4.1732 -4.1732 -3.1204 -3.1204 5.3711 5.3711 5.7017 5.7017 7.0808 7.0808 7.4387 7.4387 8.7051 8.7051 9.4240 9.4240 15.1202 15.1202 k = 0.5441 0.2354 0.1046 ( 820 PWs) bands (ev): -4.1863 -4.1863 -3.1373 -3.1373 5.5414 5.5414 5.8576 5.8576 7.0781 7.0781 7.4394 7.4394 8.5109 8.5109 9.2353 9.2353 15.2295 15.2295 k = 0.5378 0.2396 0.1156 ( 822 PWs) bands (ev): -4.1978 -4.1978 -3.1521 -3.1521 5.7116 5.7116 6.0061 6.0061 7.0753 7.0753 7.4449 7.4449 8.3223 8.3223 9.0507 9.0507 15.3324 15.3324 k = 0.5315 0.2439 0.1267 ( 826 PWs) bands (ev): -4.2076 -4.2076 -3.1646 -3.1646 5.8799 5.8799 6.1442 6.1442 7.0709 7.0709 7.4568 7.4568 8.1422 8.1422 8.8722 8.8722 15.4267 15.4267 k = 0.5252 0.2482 0.1378 ( 826 PWs) bands (ev): -4.2156 -4.2156 -3.1748 -3.1748 6.0429 6.0429 6.2688 6.2688 7.0618 7.0618 7.4775 7.4775 7.9753 7.9753 8.7032 8.7032 15.5096 15.5096 k = 0.5189 0.2524 0.1489 ( 830 PWs) bands (ev): -4.2219 -4.2219 -3.1828 -3.1828 6.1938 6.1938 6.3789 6.3789 7.0423 7.0423 7.5080 7.5080 7.8286 7.8286 8.5487 8.5487 15.5782 15.5782 k = 0.5126 0.2567 0.1599 ( 830 PWs) bands (ev): -4.2264 -4.2264 -3.1886 -3.1886 6.3171 6.3171 6.4791 6.4791 7.0067 7.0067 7.5458 7.5458 7.7131 7.7131 8.4178 8.4178 15.6295 15.6295 k = 0.5063 0.2609 0.1710 ( 830 PWs) bands (ev): -4.2291 -4.2291 -3.1920 -3.1920 6.3926 6.3926 6.5713 6.5713 6.9574 6.9574 7.5805 7.5805 7.6402 7.6402 8.3251 8.3251 15.6614 15.6614 k = 0.5000 0.2652 0.1821 ( 828 PWs) bands (ev): -4.2300 -4.2300 -3.1931 -3.1931 6.4165 6.4165 6.6169 6.6169 6.9281 6.9281 7.5939 7.5939 7.6170 7.6170 8.2905 8.2905 15.6722 15.6722 k = 0.5000 0.2652 0.1821 ( 828 PWs) bands (ev): -4.2300 -4.2300 -3.1931 -3.1931 6.4165 6.4165 6.6169 6.6169 6.9281 6.9281 7.5939 7.5939 7.6170 7.6170 8.2905 8.2905 15.6722 15.6722 k = 0.4886 0.2592 0.1779 ( 831 PWs) bands (ev): -4.2413 -4.2413 -3.1796 -3.1796 6.4106 6.4106 6.6138 6.6138 6.9349 6.9349 7.5990 7.5990 7.6132 7.6132 8.2962 8.2962 15.6323 15.6323 k = 0.4773 0.2532 0.1738 ( 831 PWs) bands (ev): -4.2737 -4.2737 -3.1405 -3.1405 6.3938 6.3938 6.6050 6.6050 6.9540 6.9540 7.6025 7.6025 7.6142 7.6142 8.3128 8.3128 15.5304 15.5304 k = 0.4659 0.2471 0.1697 ( 831 PWs) bands (ev): -4.3230 -4.3230 -3.0799 -3.0799 6.3685 6.3685 6.5908 6.5908 6.9829 6.9829 7.5863 7.5863 7.6390 7.6390 8.3393 8.3393 15.3952 15.3952 k = 0.4545 0.2411 0.1655 ( 831 PWs) bands (ev): -4.3847 -4.3847 -3.0026 -3.0026 6.3371 6.3371 6.5722 6.5722 7.0178 7.0178 7.5670 7.5670 7.6724 7.6724 8.3743 8.3743 15.2442 15.2442 k = 0.4432 0.2351 0.1614 ( 831 PWs) bands (ev): -4.4548 -4.4548 -2.9124 -2.9124 6.3019 6.3019 6.5498 6.5498 7.0549 7.0549 7.5477 7.5477 7.7138 7.7138 8.4164 8.4164 15.0860 15.0860 k = 0.4318 0.2290 0.1572 ( 825 PWs) bands (ev): -4.5302 -4.5302 -2.8124 -2.8124 6.2644 6.2644 6.5247 6.5247 7.0896 7.0896 7.5324 7.5324 7.7621 7.7621 8.4643 8.4643 14.9251 14.9251 k = 0.4205 0.2230 0.1531 ( 822 PWs) bands (ev): -4.6088 -4.6088 -2.7049 -2.7049 6.2258 6.2258 6.4976 6.4976 7.1166 7.1166 7.5261 7.5261 7.8166 7.8166 8.5171 8.5171 14.7637 14.7637 k = 0.4091 0.2170 0.1490 ( 819 PWs) bands (ev): -4.6891 -4.6891 -2.5913 -2.5913 6.1868 6.1868 6.4691 6.4691 7.1303 7.1303 7.5344 7.5344 7.8765 7.8765 8.5740 8.5740 14.6035 14.6035 k = 0.3977 0.2110 0.1448 ( 813 PWs) bands (ev): -4.7700 -4.7700 -2.4727 -2.4727 6.1480 6.1480 6.4399 6.4399 7.1274 7.1274 7.5603 7.5603 7.9413 7.9413 8.6345 8.6345 14.4453 14.4453 k = 0.3864 0.2049 0.1407 ( 813 PWs) bands (ev): -4.8507 -4.8507 -2.3501 -2.3501 6.1097 6.1097 6.4104 6.4104 7.1090 7.1090 7.6027 7.6027 8.0103 8.0103 8.6980 8.6980 14.2896 14.2896 k = 0.3750 0.1989 0.1366 ( 813 PWs) bands (ev): -4.9307 -4.9307 -2.2238 -2.2238 6.0722 6.0722 6.3809 6.3809 7.0784 7.0784 7.6580 7.6580 8.0833 8.0833 8.7644 8.7644 14.1372 14.1372 k = 0.3636 0.1929 0.1324 ( 813 PWs) bands (ev): -5.0096 -5.0096 -2.0945 -2.0945 6.0356 6.0356 6.3517 6.3517 7.0391 7.0391 7.7226 7.7226 8.1599 8.1599 8.8333 8.8333 13.9883 13.9883 k = 0.3523 0.1869 0.1283 ( 824 PWs) bands (ev): -5.0871 -5.0871 -1.9623 -1.9623 5.9999 5.9999 6.3232 6.3232 6.9934 6.9934 7.7940 7.7940 8.2396 8.2396 8.9044 8.9044 13.8431 13.8431 k = 0.3409 0.1808 0.1241 ( 824 PWs) bands (ev): -5.1630 -5.1630 -1.8277 -1.8277 5.9654 5.9654 6.2953 6.2953 6.9430 6.9430 7.8705 7.8705 8.3225 8.3225 8.9778 8.9778 13.7026 13.7026 k = 0.3295 0.1748 0.1200 ( 824 PWs) bands (ev): -5.2370 -5.2370 -1.6909 -1.6909 5.9319 5.9319 6.2684 6.2684 6.8887 6.8887 7.9510 7.9510 8.4082 8.4082 9.0532 9.0532 13.5668 13.5668 k = 0.3182 0.1688 0.1159 ( 818 PWs) bands (ev): -5.3091 -5.3091 -1.5521 -1.5521 5.8996 5.8996 6.2424 6.2424 6.8311 6.8311 8.0347 8.0347 8.4965 8.4965 9.1305 9.1305 13.4360 13.4360 k = 0.3068 0.1627 0.1117 ( 818 PWs) bands (ev): -5.3792 -5.3792 -1.4114 -1.4114 5.8682 5.8682 6.2174 6.2174 6.7704 6.7704 8.1211 8.1211 8.5873 8.5873 9.2095 9.2095 13.3102 13.3102 k = 0.2955 0.1567 0.1076 ( 812 PWs) bands (ev): -5.4471 -5.4471 -1.2691 -1.2691 5.8379 5.8379 6.1936 6.1936 6.7070 6.7070 8.2099 8.2099 8.6804 8.6804 9.2903 9.2903 13.1898 13.1898 k = 0.2841 0.1507 0.1035 ( 806 PWs) bands (ev): -5.5127 -5.5127 -1.1254 -1.1254 5.8085 5.8085 6.1709 6.1709 6.6409 6.6409 8.3006 8.3006 8.7756 8.7756 9.3726 9.3726 13.0750 13.0750 k = 0.2727 0.1447 0.0993 ( 800 PWs) bands (ev): -5.5761 -5.5761 -0.9804 -0.9804 5.7798 5.7798 6.1493 6.1493 6.5724 6.5724 8.3931 8.3931 8.8728 8.8728 9.4563 9.4563 12.9656 12.9656 k = 0.2614 0.1386 0.0952 ( 806 PWs) bands (ev): -5.6371 -5.6371 -0.8343 -0.8343 5.7516 5.7516 6.1289 6.1289 6.5015 6.5015 8.4869 8.4869 8.9716 8.9716 9.5414 9.5414 12.8616 12.8616 k = 0.2500 0.1326 0.0910 ( 806 PWs) bands (ev): -5.6957 -5.6957 -0.6873 -0.6873 5.7238 5.7238 6.1097 6.1097 6.4286 6.4286 8.5819 8.5819 9.0720 9.0720 9.6277 9.6277 12.7638 12.7638 k = 0.2386 0.1266 0.0869 ( 806 PWs) bands (ev): -5.7519 -5.7519 -0.5396 -0.5396 5.6959 5.6959 6.0916 6.0916 6.3540 6.3540 8.6779 8.6779 9.1738 9.1738 9.7150 9.7150 12.6719 12.6719 k = 0.2273 0.1205 0.0828 ( 806 PWs) bands (ev): -5.8057 -5.8057 -0.3914 -0.3914 5.6674 5.6674 6.0746 6.0746 6.2782 6.2782 8.7746 8.7746 9.2769 9.2769 9.8032 9.8032 12.5859 12.5859 k = 0.2159 0.1145 0.0786 ( 809 PWs) bands (ev): -5.8569 -5.8569 -0.2430 -0.2430 5.6377 5.6377 6.0588 6.0588 6.2020 6.2020 8.8717 8.8717 9.3809 9.3809 9.8922 9.8922 12.5053 12.5053 k = 0.2045 0.1085 0.0745 ( 809 PWs) bands (ev): -5.9056 -5.9056 -0.0946 -0.0946 5.6058 5.6058 6.0441 6.0441 6.1262 6.1262 8.9690 8.9690 9.4857 9.4857 9.9817 9.9817 12.4308 12.4308 k = 0.1932 0.1025 0.0703 ( 809 PWs) bands (ev): -5.9518 -5.9518 0.0536 0.0536 5.5705 5.5705 6.0304 6.0304 6.0525 6.0525 9.0662 9.0662 9.5909 9.5909 10.0716 10.0716 12.3620 12.3620 k = 0.1818 0.0964 0.0662 ( 809 PWs) bands (ev): -5.9954 -5.9954 0.2011 0.2011 5.5299 5.5299 5.9827 5.9827 6.0177 6.0177 9.1628 9.1628 9.6962 9.6962 10.1615 10.1615 12.2986 12.2986 k = 0.1705 0.0904 0.0621 ( 809 PWs) bands (ev): -6.0365 -6.0365 0.3476 0.3476 5.4825 5.4825 5.9187 5.9187 6.0061 6.0061 9.2585 9.2585 9.8012 9.8012 10.2514 10.2514 12.2403 12.2403 k = 0.1591 0.0844 0.0579 ( 812 PWs) bands (ev): -6.0750 -6.0750 0.4928 0.4928 5.4265 5.4265 5.8625 5.8625 5.9954 5.9954 9.3528 9.3528 9.9055 9.9055 10.3407 10.3407 12.1870 12.1870 k = 0.1477 0.0784 0.0538 ( 812 PWs) bands (ev): -6.1108 -6.1108 0.6360 0.6360 5.3615 5.3615 5.8151 5.8151 5.9857 5.9857 9.4454 9.4454 10.0087 10.0087 10.4292 10.4292 12.1382 12.1382 k = 0.1364 0.0723 0.0497 ( 812 PWs) bands (ev): -6.1441 -6.1441 0.7767 0.7767 5.2881 5.2881 5.7763 5.7763 5.9768 5.9768 9.5355 9.5355 10.1101 10.1101 10.5165 10.5165 12.0936 12.0936 k = 0.1250 0.0663 0.0455 ( 812 PWs) bands (ev): -6.1747 -6.1747 0.9143 0.9143 5.2081 5.2081 5.7450 5.7450 5.9689 5.9689 9.6228 9.6228 10.2091 10.2091 10.6022 10.6022 12.0528 12.0528 k = 0.1136 0.0603 0.0414 ( 809 PWs) bands (ev): -6.2026 -6.2026 1.0479 1.0479 5.1235 5.1235 5.7199 5.7199 5.9617 5.9617 9.7064 9.7064 10.3049 10.3049 10.6857 10.6857 12.0158 12.0158 k = 0.1023 0.0542 0.0372 ( 809 PWs) bands (ev): -6.2280 -6.2280 1.1765 1.1765 5.0367 5.0367 5.6997 5.6997 5.9553 5.9553 9.7857 9.7857 10.3967 10.3967 10.7664 10.7664 11.9814 11.9814 k = 0.0909 0.0482 0.0331 ( 800 PWs) bands (ev): -6.2506 -6.2506 1.2991 1.2991 4.9498 4.9498 5.6834 5.6834 5.9498 5.9498 9.8601 9.8601 10.4838 10.4838 10.8438 10.8438 11.9498 11.9498 k = 0.0795 0.0422 0.0290 ( 797 PWs) bands (ev): -6.2707 -6.2707 1.4142 1.4142 4.8649 4.8649 5.6701 5.6701 5.9449 5.9449 9.9284 9.9284 10.5646 10.5646 10.9168 10.9168 11.9208 11.9208 k = 0.0682 0.0362 0.0248 ( 797 PWs) bands (ev): -6.2881 -6.2881 1.5202 1.5202 4.7843 4.7843 5.6594 5.6594 5.9407 5.9407 9.9900 9.9900 10.6383 10.6383 10.9847 10.9847 11.8938 11.8938 k = 0.0568 0.0301 0.0207 ( 797 PWs) bands (ev): -6.3028 -6.3028 1.6153 1.6153 4.7101 4.7101 5.6509 5.6509 5.9373 5.9373 10.0440 10.0440 10.7035 10.7035 11.0462 11.0462 11.8690 11.8690 k = 0.0455 0.0241 0.0166 ( 815 PWs) bands (ev): -6.3148 -6.3148 1.6974 1.6974 4.6447 4.6447 5.6441 5.6441 5.9344 5.9344 10.0896 10.0896 10.7591 10.7591 11.1000 11.1000 11.8467 11.8467 k = 0.0341 0.0181 0.0124 ( 815 PWs) bands (ev): -6.3242 -6.3242 1.7645 1.7645 4.5906 4.5906 5.6391 5.6391 5.9323 5.9323 10.1260 10.1260 10.8039 10.8039 11.1447 11.1447 11.8278 11.8278 k = 0.0227 0.0121 0.0083 ( 815 PWs) bands (ev): -6.3309 -6.3309 1.8143 1.8143 4.5499 4.5499 5.6356 5.6356 5.9307 5.9307 10.1525 10.1525 10.8368 10.8368 11.1784 11.1784 11.8130 11.8130 k = 0.0114 0.0060 0.0041 ( 815 PWs) bands (ev): -6.3349 -6.3349 1.8450 1.8450 4.5246 4.5246 5.6335 5.6335 5.9298 5.9298 10.1686 10.1686 10.8568 10.8568 11.1996 11.1996 11.8035 11.8035 k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -6.3363 -6.3363 1.8553 1.8553 4.5160 4.5160 5.6328 5.6328 5.9295 5.9295 10.1740 10.1740 10.8636 10.8636 11.2068 11.2068 11.8000 11.8000 k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -6.3363 -6.3363 1.8553 1.8553 4.5160 4.5160 5.6328 5.6328 5.9295 5.9295 10.1740 10.1740 10.8636 10.8636 11.2068 11.2068 11.8000 11.8000 k = 0.0063-0.0043-0.0112 ( 815 PWs) bands (ev): -6.3349 -6.3349 1.8508 1.8508 4.5167 4.5167 5.6332 5.6332 5.9297 5.9297 10.1680 10.1680 10.8562 10.8562 11.1982 11.1982 11.8044 11.8044 k = 0.0127-0.0086-0.0223 ( 815 PWs) bands (ev): -6.3310 -6.3310 1.8373 1.8373 4.5190 4.5190 5.6343 5.6343 5.9305 5.9305 10.1499 10.1499 10.8338 10.8338 11.1739 11.1739 11.8168 11.8168 k = 0.0190-0.0129-0.0335 ( 815 PWs) bands (ev): -6.3245 -6.3245 1.8149 1.8149 4.5226 4.5226 5.6358 5.6358 5.9321 5.9321 10.1190 10.1190 10.7957 10.7957 11.1378 11.1378 11.8369 11.8369 k = 0.0254-0.0172-0.0446 ( 805 PWs) bands (ev): -6.3153 -6.3153 1.7839 1.7839 4.5275 4.5275 5.6372 5.6372 5.9351 5.9351 10.0747 10.0747 10.7405 10.7405 11.0961 11.0961 11.8642 11.8642 k = 0.0317-0.0215-0.0558 ( 807 PWs) bands (ev): -6.3036 -6.3036 1.7446 1.7446 4.5334 4.5334 5.6378 5.6378 5.9403 5.9403 10.0165 10.0165 10.6666 10.6666 11.0552 11.0552 11.8977 11.8977 k = 0.0381-0.0258-0.0669 ( 805 PWs) bands (ev): -6.2892 -6.2892 1.6974 1.6974 4.5401 4.5401 5.6372 5.6372 5.9484 5.9484 9.9445 9.9445 10.5741 10.5741 11.0200 11.0200 11.9367 11.9367 k = 0.0444-0.0301-0.0781 ( 805 PWs) bands (ev): -6.2723 -6.2723 1.6426 1.6426 4.5472 4.5472 5.6348 5.6348 5.9601 5.9601 9.8590 9.8590 10.4646 10.4646 10.9929 10.9929 11.9804 11.9804 k = 0.0507-0.0344-0.0893 ( 807 PWs) bands (ev): -6.2527 -6.2527 1.5809 1.5809 4.5544 4.5544 5.6304 5.6304 5.9759 5.9759 9.7611 9.7611 10.3410 10.3410 10.9742 10.9742 12.0278 12.0278 k = 0.0571-0.0387-0.1004 ( 805 PWs) bands (ev): -6.2306 -6.2306 1.5127 1.5127 4.5610 4.5610 5.6242 5.6242 5.9961 5.9961 9.6523 9.6523 10.2066 10.2066 10.9629 10.9629 12.0784 12.0784 k = 0.0634-0.0430-0.1116 ( 807 PWs) bands (ev): -6.2059 -6.2059 1.4385 1.4385 4.5664 4.5664 5.6167 5.6167 6.0208 6.0208 9.5341 9.5341 10.0638 10.0638 10.9580 10.9580 12.1313 12.1313 k = 0.0698-0.0473-0.1227 ( 807 PWs) bands (ev): -6.1786 -6.1786 1.3588 1.3588 4.5700 4.5700 5.6087 5.6087 6.0496 6.0496 9.4079 9.4079 9.9149 9.9149 10.9586 10.9586 12.1861 12.1861 k = 0.0761-0.0516-0.1339 ( 807 PWs) bands (ev): -6.1488 -6.1488 1.2742 1.2742 4.5707 4.5707 5.6013 5.6013 6.0826 6.0826 9.2753 9.2753 9.7615 9.7615 10.9638 10.9638 12.2423 12.2423 k = 0.0824-0.0559-0.1451 ( 811 PWs) bands (ev): -6.1164 -6.1164 1.1852 1.1852 4.5679 4.5679 5.5956 5.5956 6.1193 6.1193 9.1376 9.1376 9.6050 9.6050 10.9729 10.9729 12.2991 12.2991 k = 0.0888-0.0601-0.1562 ( 809 PWs) bands (ev): -6.0815 -6.0815 1.0923 1.0923 4.5605 4.5605 5.5928 5.5928 6.1595 6.1595 8.9959 8.9959 9.4465 9.4465 10.9854 10.9854 12.3542 12.3542 k = 0.0951-0.0644-0.1674 ( 805 PWs) bands (ev): -6.0441 -6.0441 0.9959 0.9959 4.5477 4.5477 5.5941 5.5941 6.2029 6.2029 8.8511 8.8511 9.2868 9.2868 11.0008 11.0008 12.3626 12.3626 k = 0.1015-0.0687-0.1785 ( 807 PWs) bands (ev): -6.0042 -6.0042 0.8965 0.8965 4.5288 4.5288 5.6003 5.6003 6.2494 6.2494 8.7042 8.7042 9.1265 9.1265 11.0189 11.0189 12.3463 12.3463 k = 0.1078-0.0730-0.1897 ( 805 PWs) bands (ev): -5.9618 -5.9618 0.7945 0.7945 4.5033 4.5033 5.6122 5.6122 6.2988 6.2988 8.5558 8.5558 8.9663 8.9663 11.0394 11.0394 12.3358 12.3358 k = 0.1142-0.0773-0.2008 ( 805 PWs) bands (ev): -5.9170 -5.9170 0.6904 0.6904 4.4711 4.4711 5.6301 5.6301 6.3509 6.3509 8.4067 8.4067 8.8066 8.8066 11.0622 11.0622 12.3315 12.3315 k = 0.1205-0.0816-0.2120 ( 807 PWs) bands (ev): -5.8697 -5.8697 0.5844 0.5844 4.4321 4.4321 5.6542 5.6542 6.4055 6.4055 8.2573 8.2573 8.6479 8.6479 11.0871 11.0871 12.3338 12.3338 k = 0.1268-0.0859-0.2232 ( 813 PWs) bands (ev): -5.8200 -5.8200 0.4770 0.4770 4.3866 4.3866 5.6844 5.6844 6.4626 6.4626 8.1084 8.1084 8.4904 8.4904 11.1140 11.1140 12.3426 12.3426 k = 0.1332-0.0902-0.2343 ( 813 PWs) bands (ev): -5.7679 -5.7679 0.3685 0.3685 4.3351 4.3351 5.7203 5.7203 6.5218 6.5218 7.9604 7.9604 8.3346 8.3346 11.1431 11.1431 12.3580 12.3580 k = 0.1395-0.0945-0.2455 ( 811 PWs) bands (ev): -5.7135 -5.7135 0.2591 0.2591 4.2782 4.2782 5.7614 5.7614 6.5830 6.5830 7.8141 7.8141 8.1808 8.1808 11.1743 11.1743 12.3799 12.3799 k = 0.1459-0.0988-0.2566 ( 812 PWs) bands (ev): -5.6568 -5.6568 0.1493 0.1493 4.2164 4.2164 5.8070 5.8070 6.6458 6.6458 7.6702 7.6702 8.0293 8.0293 11.2075 11.2075 12.4079 12.4079 k = 0.1522-0.1031-0.2678 ( 812 PWs) bands (ev): -5.5977 -5.5977 0.0392 0.0392 4.1503 4.1503 5.8564 5.8564 6.7093 6.7093 7.5301 7.5301 7.8805 7.8805 11.2430 11.2430 12.4418 12.4418 k = 0.1585-0.1074-0.2789 ( 812 PWs) bands (ev): -5.5365 -5.5365 -0.0709 -0.0709 4.0804 4.0804 5.9084 5.9084 6.7718 6.7718 7.3959 7.3959 7.7347 7.7347 11.2805 11.2805 12.4814 12.4814 k = 0.1649-0.1117-0.2901 ( 814 PWs) bands (ev): -5.4730 -5.4730 -0.1807 -0.1807 4.0073 4.0073 5.9618 5.9618 6.8288 6.8288 7.2729 7.2729 7.5928 7.5928 11.3204 11.3204 12.5266 12.5266 k = 0.1712-0.1160-0.3013 ( 816 PWs) bands (ev): -5.4074 -5.4074 -0.2901 -0.2901 3.9315 3.9315 6.0145 6.0145 6.8664 6.8664 7.1761 7.1761 7.4556 7.4556 11.3624 11.3624 12.5769 12.5769 k = 0.1776-0.1203-0.3124 ( 816 PWs) bands (ev): -5.3397 -5.3397 -0.3988 -0.3988 3.8534 3.8534 6.0632 6.0632 6.8525 6.8525 7.1384 7.1384 7.3255 7.3255 11.4067 11.4067 12.6323 12.6323 k = 0.1839-0.1246-0.3236 ( 812 PWs) bands (ev): -5.2700 -5.2700 -0.5065 -0.5065 3.7734 3.7734 6.1029 6.1029 6.7829 6.7829 7.1543 7.1543 7.2175 7.2175 11.4534 11.4534 12.6927 12.6927 k = 0.1903-0.1289-0.3347 ( 812 PWs) bands (ev): -5.1983 -5.1983 -0.6133 -0.6133 3.6919 3.6919 6.1249 6.1249 6.6967 6.6967 7.0812 7.0812 7.2433 7.2433 11.5023 11.5023 12.7576 12.7576 k = 0.1966-0.1332-0.3459 ( 810 PWs) bands (ev): -5.1247 -5.1247 -0.7187 -0.7187 3.6092 3.6092 6.1187 6.1187 6.6147 6.6147 6.9956 6.9956 7.3164 7.3164 11.5534 11.5534 12.8271 12.8271 k = 0.2029-0.1375-0.3571 ( 810 PWs) bands (ev): -5.0493 -5.0493 -0.8227 -0.8227 3.5256 3.5256 6.0772 6.0772 6.5367 6.5367 6.9433 6.9433 7.3982 7.3982 11.6068 11.6068 12.9007 12.9007 k = 0.2093-0.1418-0.3682 ( 812 PWs) bands (ev): -4.9722 -4.9722 -0.9251 -0.9251 3.4414 3.4414 6.0044 6.0044 6.4521 6.4521 6.9347 6.9347 7.4850 7.4850 11.6621 11.6621 12.9783 12.9783 k = 0.2156-0.1461-0.3794 ( 812 PWs) bands (ev): -4.8935 -4.8935 -1.0257 -1.0257 3.3568 3.3568 5.9109 5.9109 6.3560 6.3560 6.9653 6.9653 7.5756 7.5756 11.7197 11.7197 13.0600 13.0600 k = 0.2220-0.1504-0.3905 ( 812 PWs) bands (ev): -4.8134 -4.8134 -1.1242 -1.1242 3.2721 3.2721 5.8059 5.8059 6.2515 6.2515 7.0234 7.0234 7.6693 7.6693 11.7793 11.7793 13.1455 13.1455 k = 0.2283-0.1547-0.4017 ( 814 PWs) bands (ev): -4.7319 -4.7319 -1.2206 -1.2206 3.1874 3.1874 5.6950 5.6950 6.1429 6.1429 7.0992 7.0992 7.7660 7.7660 11.8407 11.8407 13.2348 13.2348 k = 0.2346-0.1590-0.4128 ( 814 PWs) bands (ev): -4.6493 -4.6493 -1.3146 -1.3146 3.1030 3.1030 5.5815 5.5815 6.0329 6.0329 7.1871 7.1871 7.8653 7.8653 11.9040 11.9040 13.3276 13.3276 k = 0.2410-0.1633-0.4240 ( 812 PWs) bands (ev): -4.5657 -4.5657 -1.4060 -1.4060 3.0191 3.0191 5.4673 5.4673 5.9231 5.9231 7.2837 7.2837 7.9673 7.9673 11.9689 11.9689 13.4241 13.4241 k = 0.2473-0.1676-0.4352 ( 810 PWs) bands (ev): -4.4813 -4.4813 -1.4946 -1.4946 2.9357 2.9357 5.3535 5.3535 5.8144 5.8144 7.3869 7.3869 8.0718 8.0718 12.0354 12.0354 13.5239 13.5239 k = 0.2537-0.1719-0.4463 ( 810 PWs) bands (ev): -4.3965 -4.3965 -1.5800 -1.5800 2.8532 2.8532 5.2407 5.2407 5.7075 5.7075 7.4955 7.4955 8.1787 8.1787 12.1033 12.1033 13.6271 13.6271 k = 0.2600-0.1761-0.4575 ( 808 PWs) bands (ev): -4.3116 -4.3116 -1.6621 -1.6621 2.7715 2.7715 5.1294 5.1294 5.6027 5.6027 7.6088 7.6088 8.2880 8.2880 12.1723 12.1723 13.7336 13.7336 k = 0.2664-0.1804-0.4686 ( 806 PWs) bands (ev): -4.2268 -4.2268 -1.7403 -1.7403 2.6909 2.6909 5.0199 5.0199 5.5003 5.5003 7.7261 7.7261 8.3996 8.3996 12.2426 12.2426 13.8434 13.8434 k = 0.2727-0.1847-0.4798 ( 804 PWs) bands (ev): -4.1428 -4.1428 -1.8144 -1.8144 2.6114 2.6114 4.9125 4.9125 5.4004 5.4004 7.8470 7.8470 8.5135 8.5135 12.3137 12.3137 13.9563 13.9563 k = 0.2790-0.1890-0.4909 ( 804 PWs) bands (ev): -4.0599 -4.0599 -1.8837 -1.8837 2.5331 2.5331 4.8073 4.8073 5.3031 5.3031 7.9712 7.9712 8.6295 8.6295 12.3855 12.3855 14.0722 14.0722 k = 0.2854-0.1933-0.5021 ( 804 PWs) bands (ev): -3.9790 -3.9790 -1.9478 -1.9478 2.4563 2.4563 4.7045 4.7045 5.2085 5.2085 8.0986 8.0986 8.7477 8.7477 12.4578 12.4578 14.1910 14.1910 k = 0.2917-0.1976-0.5133 ( 804 PWs) bands (ev): -3.9008 -3.9008 -2.0058 -2.0058 2.3809 2.3809 4.6042 4.6042 5.1168 5.1168 8.2288 8.2288 8.8680 8.8680 12.5304 12.5304 14.3124 14.3124 k = 0.2981-0.2019-0.5244 ( 804 PWs) bands (ev): -3.8262 -3.8262 -2.0569 -2.0569 2.3070 2.3070 4.5064 4.5064 5.0279 5.0279 8.3617 8.3617 8.9903 8.9903 12.6031 12.6031 14.4355 14.4355 k = 0.3044-0.2062-0.5356 ( 804 PWs) bands (ev): -3.7563 -3.7563 -2.1000 -2.1000 2.2348 2.2348 4.4112 4.4112 4.9419 4.9419 8.4972 8.4972 9.1145 9.1145 12.6757 12.6757 14.5549 14.5549 k = 0.3108-0.2105-0.5467 ( 806 PWs) bands (ev): -3.6924 -3.6924 -2.1341 -2.1341 2.1643 2.1643 4.3187 4.3187 4.8589 4.8589 8.6350 8.6350 9.2405 9.2405 12.7478 12.7478 14.5428 14.5428 k = 0.3171-0.2148-0.5579 ( 802 PWs) bands (ev): -3.6359 -3.6359 -2.1578 -2.1578 2.0955 2.0955 4.2290 4.2290 4.7788 4.7788 8.7751 8.7751 9.3682 9.3682 12.8191 12.8191 14.3002 14.3002 k = 0.3234-0.2191-0.5690 ( 800 PWs) bands (ev): -3.5879 -3.5879 -2.1702 -2.1702 2.0287 2.0287 4.1420 4.1420 4.7018 4.7018 8.9172 8.9172 9.4975 9.4975 12.8890 12.8890 14.0442 14.0442 k = 0.3298-0.2234-0.5802 ( 806 PWs) bands (ev): -3.5496 -3.5496 -2.1703 -2.1703 1.9637 1.9637 4.0579 4.0579 4.6278 4.6278 9.0610 9.0610 9.6283 9.6283 12.9563 12.9563 13.7913 13.7913 k = 0.3361-0.2277-0.5914 ( 808 PWs) bands (ev): -3.5215 -3.5215 -2.1576 -2.1576 1.9007 1.9007 3.9765 3.9765 4.5569 4.5569 9.2064 9.2064 9.7603 9.7603 13.0175 13.0175 13.5468 13.5468 k = 0.3425-0.2320-0.6025 ( 806 PWs) bands (ev): -3.5036 -3.5036 -2.1323 -2.1323 1.8397 1.8397 3.8981 3.8981 4.4890 4.4890 9.3534 9.3534 9.8935 9.8935 13.0552 13.0552 13.3295 13.3295 k = 0.3488-0.2363-0.6137 ( 808 PWs) bands (ev): -3.4954 -3.4954 -2.0951 -2.0951 1.7808 1.7808 3.8226 3.8226 4.4243 4.4243 9.5015 9.5015 10.0275 10.0275 12.9709 12.9709 13.2379 13.2379 k = 0.3551-0.2406-0.6248 ( 806 PWs) bands (ev): -3.4958 -3.4958 -2.0475 -2.0475 1.7240 1.7240 3.7500 3.7500 4.3626 4.3626 9.6505 9.6505 10.1619 10.1619 12.7664 12.7664 13.2714 13.2714 k = 0.3615-0.2449-0.6360 ( 806 PWs) bands (ev): -3.5035 -3.5035 -1.9909 -1.9909 1.6693 1.6693 3.6804 3.6804 4.3041 4.3041 9.8000 9.8000 10.2963 10.2963 12.5450 12.5450 13.3267 13.3267 k = 0.3678-0.2492-0.6472 ( 806 PWs) bands (ev): -3.5170 -3.5170 -1.9270 -1.9270 1.6169 1.6169 3.6137 3.6137 4.2487 4.2487 9.9495 9.9495 10.4300 10.4300 12.3263 12.3263 13.3855 13.3855 k = 0.6322 0.0160-0.4651 ( 806 PWs) bands (ev): -3.5170 -3.5170 -1.9270 -1.9270 1.6169 1.6169 3.6137 3.6137 4.2487 4.2487 9.9495 9.9495 10.4300 10.4300 12.3263 12.3263 13.3855 13.3855 k = 0.6259 0.0279-0.4651 ( 808 PWs) bands (ev): -3.5347 -3.5347 -1.8581 -1.8581 1.5670 1.5670 3.5505 3.5505 4.1968 4.1968 10.0973 10.0973 10.5608 10.5608 12.1167 12.1167 13.4437 13.4437 k = 0.6196 0.0398-0.4651 ( 810 PWs) bands (ev): -3.5556 -3.5556 -1.7852 -1.7852 1.5194 1.5194 3.4903 3.4903 4.1480 4.1480 10.2438 10.2438 10.6876 10.6876 11.9187 11.9187 13.5007 13.5007 k = 0.6133 0.0516-0.4651 ( 810 PWs) bands (ev): -3.5786 -3.5786 -1.7095 -1.7095 1.4741 1.4741 3.4331 3.4331 4.1023 4.1023 10.3874 10.3874 10.8058 10.8058 11.7383 11.7383 13.5559 13.5559 k = 0.6070 0.0635-0.4651 ( 808 PWs) bands (ev): -3.6030 -3.6030 -1.6323 -1.6323 1.4311 1.4311 3.3789 3.3789 4.0596 4.0596 10.5252 10.5252 10.9054 10.9054 11.5883 11.5883 13.6091 13.6091 k = 0.6007 0.0754-0.4651 ( 806 PWs) bands (ev): -3.6280 -3.6280 -1.5545 -1.5545 1.3904 1.3904 3.3277 3.3277 4.0200 4.0200 10.6480 10.6480 10.9666 10.9666 11.4975 11.4975 13.6600 13.6600 k = 0.5944 0.0872-0.4651 ( 806 PWs) bands (ev): -3.6531 -3.6531 -1.4771 -1.4771 1.3520 1.3520 3.2795 3.2795 3.9834 3.9834 10.7225 10.7225 10.9920 10.9920 11.4960 11.4960 13.7085 13.7085 k = 0.5881 0.0991-0.4651 ( 806 PWs) bands (ev): -3.6778 -3.6778 -1.4008 -1.4008 1.3161 1.3161 3.2343 3.2343 3.9497 3.9497 10.6900 10.6900 11.0569 11.0569 11.5666 11.5666 13.7545 13.7545 k = 0.5818 0.1110-0.4651 ( 806 PWs) bands (ev): -3.7018 -3.7018 -1.3265 -1.3265 1.2825 1.2825 3.1922 3.1922 3.9190 3.9190 10.5837 10.5837 11.1657 11.1657 11.6709 11.6709 13.7979 13.7979 k = 0.5755 0.1228-0.4651 ( 806 PWs) bands (ev): -3.7247 -3.7247 -1.2548 -1.2548 1.2513 1.2513 3.1532 3.1532 3.8911 3.8911 10.4559 10.4559 11.2859 11.2859 11.7885 11.7885 13.8386 13.8386 k = 0.5692 0.1347-0.4651 ( 806 PWs) bands (ev): -3.7465 -3.7465 -1.1863 -1.1863 1.2225 1.2225 3.1172 3.1172 3.8661 3.8661 10.3253 10.3253 11.4061 11.4061 11.9107 11.9107 13.8766 13.8766 k = 0.5629 0.1466-0.4651 ( 810 PWs) bands (ev): -3.7668 -3.7668 -1.1216 -1.1216 1.1962 1.1962 3.0844 3.0844 3.8437 3.8437 10.1989 10.1989 11.5222 11.5222 12.0333 12.0333 13.9119 13.9119 k = 0.5566 0.1584-0.4651 ( 810 PWs) bands (ev): -3.7855 -3.7855 -1.0613 -1.0613 1.1724 1.1724 3.0546 3.0546 3.8240 3.8240 10.0802 10.0802 11.6321 11.6321 12.1537 12.1537 13.9445 13.9445 k = 0.5504 0.1703-0.4651 ( 810 PWs) bands (ev): -3.8026 -3.8026 -1.0058 -1.0058 1.1510 1.1510 3.0279 3.0279 3.8067 3.8067 9.9709 9.9709 11.7343 11.7343 12.2697 12.2697 13.9742 13.9742 k = 0.5441 0.1821-0.4651 ( 810 PWs) bands (ev): -3.8178 -3.8178 -0.9557 -0.9557 1.1322 1.1322 3.0044 3.0044 3.7919 3.7919 9.8723 9.8723 11.8277 11.8277 12.3793 12.3793 14.0011 14.0011 k = 0.5378 0.1940-0.4651 ( 814 PWs) bands (ev): -3.8312 -3.8312 -0.9113 -0.9113 1.1158 1.1158 2.9839 2.9839 3.7794 3.7794 9.7851 9.7851 11.9111 11.9111 12.4805 12.4805 14.0250 14.0250 k = 0.5315 0.2059-0.4651 ( 816 PWs) bands (ev): -3.8426 -3.8426 -0.8731 -0.8731 1.1019 1.1019 2.9666 2.9666 3.7690 3.7690 9.7103 9.7103 11.9836 11.9836 12.5712 12.5712 14.0459 14.0459 k = 0.5252 0.2177-0.4651 ( 812 PWs) bands (ev): -3.8520 -3.8520 -0.8413 -0.8413 1.0905 1.0905 2.9525 2.9525 3.7607 3.7607 9.6486 9.6486 12.0443 12.0443 12.6492 12.6492 14.0635 14.0635 k = 0.5189 0.2296-0.4651 ( 818 PWs) bands (ev): -3.8593 -3.8593 -0.8163 -0.8163 1.0817 1.0817 2.9414 2.9414 3.7543 3.7543 9.5998 9.5998 12.0923 12.0923 12.7126 12.7126 14.0776 14.0776 k = 0.5126 0.2415-0.4651 ( 818 PWs) bands (ev): -3.8646 -3.8646 -0.7983 -0.7983 1.0754 1.0754 2.9336 2.9336 3.7499 3.7499 9.5648 9.5648 12.1271 12.1271 12.7593 12.7593 14.0880 14.0880 k = 0.5063 0.2533-0.4651 ( 814 PWs) bands (ev): -3.8677 -3.8677 -0.7874 -0.7874 1.0716 1.0716 2.9288 2.9288 3.7472 3.7472 9.5438 9.5438 12.1482 12.1482 12.7880 12.7880 14.0944 14.0944 k = 0.5000 0.2652-0.4651 ( 812 PWs) bands (ev): -3.8688 -3.8688 -0.7838 -0.7838 1.0703 1.0703 2.9273 2.9273 3.7463 3.7463 9.5368 9.5368 12.1553 12.1553 12.7977 12.7977 14.0965 14.0965 k = 0.5000 0.2652-0.4651 ( 812 PWs) bands (ev): -3.8688 -3.8688 -0.7838 -0.7838 1.0703 1.0703 2.9273 2.9273 3.7463 3.7463 9.5368 9.5368 12.1553 12.1553 12.7977 12.7977 14.0965 14.0965 k = 0.5073 0.2691-0.4550 ( 816 PWs) bands (ev): -3.8678 -3.8678 -0.7894 -0.7894 1.0716 1.0716 2.9325 2.9325 3.7479 3.7479 9.5412 9.5412 12.1479 12.1479 12.7906 12.7906 14.0933 14.0933 k = 0.5147 0.2730-0.4449 ( 817 PWs) bands (ev): -3.8649 -3.8649 -0.8062 -0.8062 1.0753 1.0753 2.9483 2.9483 3.7527 3.7527 9.5546 9.5546 12.1259 12.1259 12.7697 12.7697 14.0838 14.0838 k = 0.5220 0.2769-0.4347 ( 815 PWs) bands (ev): -3.8600 -3.8600 -0.8337 -0.8337 1.0815 1.0815 2.9741 2.9741 3.7608 3.7608 9.5768 9.5768 12.0896 12.0896 12.7353 12.7353 14.0681 14.0681 k = 0.5294 0.2808-0.4246 ( 815 PWs) bands (ev): -3.8531 -3.8531 -0.8714 -0.8714 1.0901 1.0901 3.0094 3.0094 3.7721 3.7721 9.6079 9.6079 12.0397 12.0397 12.6886 12.6886 14.0463 14.0463 k = 0.5367 0.2847-0.4145 ( 818 PWs) bands (ev): -3.8444 -3.8444 -0.9186 -0.9186 1.1012 1.1012 3.0536 3.0536 3.7866 3.7866 9.6476 9.6476 11.9770 11.9770 12.6305 12.6305 14.0185 14.0185 k = 0.5441 0.2886-0.4044 ( 818 PWs) bands (ev): -3.8339 -3.8339 -0.9743 -0.9743 1.1148 1.1148 3.1059 3.1059 3.8044 3.8044 9.6962 9.6962 11.9024 11.9024 12.5622 12.5622 13.9850 13.9850 k = 0.5514 0.2925-0.3943 ( 818 PWs) bands (ev): -3.8215 -3.8215 -1.0377 -1.0377 1.1308 1.1308 3.1652 3.1652 3.8256 3.8256 9.7535 9.7535 11.8171 11.8171 12.4851 12.4851 13.9460 13.9460 k = 0.5587 0.2964-0.3842 ( 818 PWs) bands (ev): -3.8075 -3.8075 -1.1078 -1.1078 1.1492 1.1492 3.2308 3.2308 3.8501 3.8501 9.8192 9.8192 11.7222 11.7222 12.4002 12.4002 13.9018 13.9018 k = 0.5661 0.3003-0.3740 ( 818 PWs) bands (ev): -3.7919 -3.7919 -1.1835 -1.1835 1.1701 1.1701 3.3017 3.3017 3.8782 3.8782 9.8933 9.8933 11.6188 11.6188 12.3087 12.3087 13.8527 13.8527 k = 0.5734 0.3042-0.3639 ( 821 PWs) bands (ev): -3.7749 -3.7749 -1.2640 -1.2640 1.1933 1.1933 3.3771 3.3771 3.9098 3.9098 9.9753 9.9753 11.5082 11.5082 12.2116 12.2116 13.7990 13.7990 k = 0.5808 0.3081-0.3538 ( 816 PWs) bands (ev): -3.7566 -3.7566 -1.3482 -1.3482 1.2189 1.2189 3.4561 3.4561 3.9451 3.9451 10.0654 10.0654 11.3915 11.3915 12.1102 12.1102 13.7410 13.7410 k = 0.5881 0.3119-0.3437 ( 816 PWs) bands (ev): -3.7372 -3.7372 -1.4353 -1.4353 1.2470 1.2470 3.5378 3.5378 3.9844 3.9844 10.1625 10.1625 11.2698 11.2698 12.0053 12.0053 13.6790 13.6790 k = 0.5955 0.3158-0.3336 ( 814 PWs) bands (ev): -3.7169 -3.7169 -1.5243 -1.5243 1.2773 1.2773 3.6214 3.6214 4.0278 4.0278 10.2661 10.2661 11.1442 11.1442 11.8981 11.8981 13.6133 13.6133 k = 0.6028 0.3197-0.3235 ( 814 PWs) bands (ev): -3.6962 -3.6962 -1.6143 -1.6143 1.3101 1.3101 3.7061 3.7061 4.0757 4.0757 10.3748 10.3748 11.0157 11.0157 11.7901 11.7901 13.5442 13.5442 k = 0.6101 0.3236-0.3134 ( 816 PWs) bands (ev): -3.6753 -3.6753 -1.7044 -1.7044 1.3452 1.3452 3.7911 3.7911 4.1285 4.1285 10.4853 10.4853 10.8868 10.8868 11.6834 11.6834 13.4721 13.4721 k = 0.6175 0.3275-0.3032 ( 816 PWs) bands (ev): -3.6548 -3.6548 -1.7936 -1.7936 1.3826 1.3826 3.8756 3.8756 4.1866 4.1866 10.5849 10.5849 10.7673 10.7673 11.5818 11.5818 13.3973 13.3973 k = 0.6248 0.3314-0.2931 ( 814 PWs) bands (ev): -3.6353 -3.6353 -1.8808 -1.8808 1.4223 1.4223 3.9588 3.9588 4.2505 4.2505 10.5769 10.5769 10.7476 10.7476 11.4924 11.4924 13.3201 13.3201 k = 0.6322 0.3353-0.2830 ( 814 PWs) bands (ev): -3.6177 -3.6177 -1.9649 -1.9649 1.4643 1.4643 4.0403 4.0403 4.3204 4.3204 10.4564 10.4564 10.8173 10.8173 11.4311 11.4311 13.2407 13.2407 k = 0.6322 0.3353-0.2830 ( 814 PWs) bands (ev): -3.6177 -3.6177 -1.9649 -1.9649 1.4643 1.4643 4.0403 4.0403 4.3204 4.3204 10.4564 10.4564 10.8173 10.8173 11.4311 11.4311 13.2407 13.2407 k = 0.6285 0.3334-0.2701 ( 811 PWs) bands (ev): -3.6108 -3.6108 -2.0202 -2.0202 1.4914 1.4914 4.0874 4.0874 4.3644 4.3644 10.4067 10.4067 10.8617 10.8617 11.4489 11.4489 13.2705 13.2705 k = 0.6248 0.3314-0.2572 ( 813 PWs) bands (ev): -3.6091 -3.6091 -2.0746 -2.0746 1.5298 1.5298 4.1354 4.1354 4.4123 4.4123 10.3527 10.3527 10.8934 10.8934 11.4805 11.4805 13.2869 13.2869 k = 0.6212 0.3295-0.2443 ( 811 PWs) bands (ev): -3.6122 -3.6122 -2.1282 -2.1282 1.5793 1.5793 4.1843 4.1843 4.4640 4.4640 10.2950 10.2950 10.9091 10.9091 11.5291 11.5291 13.2892 13.2892 k = 0.6175 0.3275-0.2313 ( 807 PWs) bands (ev): -3.6198 -3.6198 -2.1809 -2.1809 1.6396 1.6396 4.2342 4.2342 4.5194 4.5194 10.2337 10.2337 10.9076 10.9076 11.5947 11.5947 13.2767 13.2767 k = 0.6138 0.3256-0.2184 ( 807 PWs) bands (ev): -3.6314 -3.6314 -2.2330 -2.2330 1.7103 1.7103 4.2853 4.2853 4.5783 4.5783 10.1687 10.1687 10.8901 10.8901 11.6756 11.6756 13.2492 13.2492 k = 0.6101 0.3236-0.2055 ( 808 PWs) bands (ev): -3.6465 -3.6465 -2.2844 -2.2844 1.7913 1.7913 4.3377 4.3377 4.6405 4.6405 10.1000 10.1000 10.8588 10.8588 11.7691 11.7691 13.2067 13.2067 k = 0.6065 0.3217-0.1926 ( 807 PWs) bands (ev): -3.6648 -3.6648 -2.3351 -2.3351 1.8819 1.8819 4.3915 4.3915 4.7058 4.7058 10.0277 10.0277 10.8158 10.8158 11.8727 11.8727 13.1493 13.1493 k = 0.6028 0.3197-0.1797 ( 803 PWs) bands (ev): -3.6858 -3.6858 -2.3851 -2.3851 1.9817 1.9817 4.4470 4.4470 4.7741 4.7741 9.9518 9.9518 10.7625 10.7625 11.9846 11.9846 13.0774 13.0774 k = 0.5991 0.3178-0.1667 ( 807 PWs) bands (ev): -3.7089 -3.7089 -2.4344 -2.4344 2.0904 2.0904 4.5041 4.5041 4.8452 4.8452 9.8722 9.8722 10.7000 10.7000 12.1026 12.1026 12.9916 12.9916 k = 0.5955 0.3158-0.1538 ( 808 PWs) bands (ev): -3.7339 -3.7339 -2.4828 -2.4828 2.2073 2.2073 4.5632 4.5632 4.9190 4.9190 9.7891 9.7891 10.6292 10.6292 12.2252 12.2252 12.8933 12.8933 k = 0.5918 0.3139-0.1409 ( 806 PWs) bands (ev): -3.7602 -3.7602 -2.5305 -2.5305 2.3321 2.3321 4.6241 4.6241 4.9954 4.9954 9.7026 9.7026 10.5506 10.5506 12.3488 12.3488 12.7859 12.7859 k = 0.5881 0.3119-0.1280 ( 810 PWs) bands (ev): -3.7876 -3.7876 -2.5771 -2.5771 2.4643 2.4643 4.6870 4.6870 5.0742 5.0742 9.6127 9.6127 10.4648 10.4648 12.4552 12.4552 12.6871 12.6871 k = 0.5844 0.3100-0.1151 ( 810 PWs) bands (ev): -3.8157 -3.8157 -2.6228 -2.6228 2.6033 2.6033 4.7519 4.7519 5.1555 5.1555 9.5197 9.5197 10.3723 10.3723 12.4451 12.4451 12.6968 12.6968 k = 0.5808 0.3081-0.1021 ( 810 PWs) bands (ev): -3.8442 -3.8442 -2.6672 -2.6672 2.7489 2.7489 4.8190 4.8190 5.2391 5.2391 9.4237 9.4237 10.2735 10.2735 12.3177 12.3177 12.8159 12.8159 k = 0.5771 0.3061-0.0892 ( 808 PWs) bands (ev): -3.8727 -3.8727 -2.7105 -2.7105 2.9006 2.9006 4.8880 4.8880 5.3251 5.3251 9.3249 9.3249 10.1690 10.1690 12.1604 12.1604 12.9577 12.9577 k = 0.5734 0.3042-0.0763 ( 810 PWs) bands (ev): -3.9012 -3.9012 -2.7523 -2.7523 3.0580 3.0580 4.9592 4.9592 5.4132 5.4132 9.2235 9.2235 10.0593 10.0593 11.9885 11.9885 13.1074 13.1074 k = 0.5698 0.3022-0.0634 ( 812 PWs) bands (ev): -3.9293 -3.9293 -2.7928 -2.7928 3.2207 3.2207 5.0324 5.0324 5.5035 5.5035 9.1199 9.1199 9.9448 9.9448 11.8058 11.8058 13.2619 13.2619 k = 0.5661 0.3003-0.0505 ( 810 PWs) bands (ev): -3.9568 -3.9568 -2.8316 -2.8316 3.3884 3.3884 5.1077 5.1077 5.5960 5.5960 9.0141 9.0141 9.8260 9.8260 11.6143 11.6143 13.4204 13.4204 k = 0.5624 0.2983-0.0375 ( 811 PWs) bands (ev): -3.9837 -3.9837 -2.8689 -2.8689 3.5606 3.5606 5.1849 5.1849 5.6905 5.6905 8.9067 8.9067 9.7034 9.7034 11.4153 11.4153 13.5816 13.5816 k = 0.5587 0.2964-0.0246 ( 811 PWs) bands (ev): -4.0096 -4.0096 -2.9045 -2.9045 3.7372 3.7372 5.2641 5.2641 5.7872 5.7872 8.7976 8.7976 9.5775 9.5775 11.2103 11.2103 13.7453 13.7453 k = 0.5551 0.2944-0.0117 ( 811 PWs) bands (ev): -4.0345 -4.0345 -2.9382 -2.9382 3.9177 3.9177 5.3452 5.3452 5.8858 5.8858 8.6874 8.6874 9.4486 9.4486 11.0003 11.0003 13.9111 13.9111 k = 0.5514 0.2925 0.0012 ( 815 PWs) bands (ev): -4.0583 -4.0583 -2.9701 -2.9701 4.1017 4.1017 5.4281 5.4281 5.9863 5.9863 8.5764 8.5764 9.3171 9.3171 10.7865 10.7865 14.0782 14.0782 k = 0.5477 0.2905 0.0141 ( 814 PWs) bands (ev): -4.0809 -4.0809 -3.0000 -3.0000 4.2889 4.2889 5.5127 5.5127 6.0887 6.0887 8.4648 8.4648 9.1833 9.1833 10.5702 10.5702 14.2459 14.2459 k = 0.5441 0.2886 0.0270 ( 814 PWs) bands (ev): -4.1021 -4.1021 -3.0280 -3.0280 4.4789 4.4789 5.5989 5.5989 6.1928 6.1928 8.3531 8.3531 9.0476 9.0476 10.3524 10.3524 14.4132 14.4132 k = 0.5404 0.2866 0.0400 ( 814 PWs) bands (ev): -4.1219 -4.1219 -3.0539 -3.0539 4.6713 4.6713 5.6864 5.6864 6.2983 6.2983 8.2416 8.2416 8.9102 8.9102 10.1342 10.1342 14.5789 14.5789 k = 0.5367 0.2847 0.0529 ( 814 PWs) bands (ev): -4.1402 -4.1402 -3.0777 -3.0777 4.8655 4.8655 5.7751 5.7751 6.4050 6.4050 8.1311 8.1311 8.7714 8.7714 9.9168 9.9168 14.7411 14.7411 k = 0.5330 0.2827 0.0658 ( 818 PWs) bands (ev): -4.1569 -4.1569 -3.0994 -3.0994 5.0609 5.0609 5.8647 5.8647 6.5123 6.5123 8.0221 8.0221 8.6313 8.6313 9.7014 9.7014 14.8978 14.8978 k = 0.5294 0.2808 0.0787 ( 818 PWs) bands (ev): -4.1720 -4.1720 -3.1189 -3.1189 5.2568 5.2568 5.9548 5.9548 6.6195 6.6195 7.9156 7.9156 8.4903 8.4903 9.4895 9.4895 15.0463 15.0463 k = 0.5257 0.2788 0.0916 ( 818 PWs) bands (ev): -4.1854 -4.1854 -3.1362 -3.1362 5.4521 5.4521 6.0449 6.0449 6.7249 6.7249 7.8133 7.8133 8.3490 8.3490 9.2826 9.2826 15.1836 15.1836 k = 0.5220 0.2769 0.1046 ( 820 PWs) bands (ev): -4.1971 -4.1971 -3.1512 -3.1512 5.6454 5.6454 6.1344 6.1344 6.8258 6.8258 7.7176 7.7176 8.2081 8.2081 9.0828 9.0828 15.3068 15.3068 k = 0.5184 0.2749 0.1175 ( 826 PWs) bands (ev): -4.2071 -4.2071 -3.1640 -3.1640 5.8345 5.8345 6.2223 6.2223 6.9166 6.9166 7.6334 7.6334 8.0693 8.0693 8.8924 8.8924 15.4139 15.4139 k = 0.5147 0.2730 0.1304 ( 828 PWs) bands (ev): -4.2153 -4.2153 -3.1745 -3.1745 6.0155 6.0155 6.3081 6.3081 6.9866 6.9866 7.5702 7.5702 7.9357 7.9357 8.7147 8.7147 15.5039 15.5039 k = 0.5110 0.2711 0.1433 ( 830 PWs) bands (ev): -4.2217 -4.2217 -3.1826 -3.1826 6.1807 6.1807 6.3924 6.3924 7.0191 7.0191 7.5415 7.5415 7.8129 7.8129 8.5547 8.5547 15.5757 15.5757 k = 0.5073 0.2691 0.1562 ( 831 PWs) bands (ev): -4.2263 -4.2263 -3.1885 -3.1885 6.3133 6.3133 6.4801 6.4801 7.0041 7.0041 7.5519 7.5519 7.7101 7.7101 8.4203 8.4203 15.6286 15.6286 k = 0.5037 0.2672 0.1692 ( 831 PWs) bands (ev): -4.2291 -4.2291 -3.1920 -3.1920 6.3920 6.3920 6.5705 6.5705 6.9578 6.9578 7.5805 7.5805 7.6404 7.6404 8.3258 8.3258 15.6612 15.6612 k = 0.5000 0.2652 0.1821 ( 828 PWs) bands (ev): -4.2300 -4.2300 -3.1931 -3.1931 6.4165 6.4165 6.6169 6.6169 6.9281 6.9281 7.5939 7.5939 7.6170 7.6170 8.2905 8.2905 15.6722 15.6722 k = 0.5000-0.3387-0.2325 ( 816 PWs) bands (ev): -3.9466 -3.9466 -2.7598 -2.7598 5.7150 5.7150 6.0278 6.0278 6.2320 6.2320 6.8321 6.8321 7.1577 7.1577 7.4906 7.4906 15.5675 15.5675 k = 0.5085-0.3302-0.2267 ( 814 PWs) bands (ev): -3.9458 -3.9458 -2.7588 -2.7588 5.6274 5.6274 6.0757 6.0757 6.2484 6.2484 6.8408 6.8408 7.1384 7.1384 7.5310 7.5310 15.4741 15.4741 k = 0.5171-0.3216-0.2208 ( 812 PWs) bands (ev): -3.9435 -3.9435 -2.7558 -2.7558 5.4596 5.4596 6.0848 6.0848 6.3369 6.3369 6.8570 6.8570 7.1170 7.1170 7.6268 7.6268 15.3080 15.3080 k = 0.5256-0.3131-0.2149 ( 812 PWs) bands (ev): -3.9397 -3.9397 -2.7508 -2.7508 5.2728 5.2728 6.0343 6.0343 6.4425 6.4425 6.8756 6.8756 7.1411 7.1411 7.7491 7.7491 15.1286 15.1286 k = 0.5341-0.3045-0.2090 ( 814 PWs) bands (ev): -3.9343 -3.9343 -2.7438 -2.7438 5.0807 5.0807 5.9626 5.9626 6.4799 6.4799 6.9394 6.9394 7.2133 7.2133 7.8863 7.8863 14.9459 14.9459 k = 0.5426-0.2959-0.2032 ( 814 PWs) bands (ev): -3.9275 -3.9275 -2.7348 -2.7348 4.8872 4.8872 5.8818 5.8818 6.4397 6.4397 7.0622 7.0622 7.3168 7.3168 8.0343 8.0343 14.7629 14.7629 k = 0.5512-0.2874-0.1973 ( 814 PWs) bands (ev): -3.9193 -3.9193 -2.7239 -2.7239 4.6943 4.6943 5.7966 5.7966 6.3614 6.3614 7.2080 7.2080 7.4432 7.4432 8.1917 8.1917 14.5808 14.5808 k = 0.5597-0.2788-0.1914 ( 815 PWs) bands (ev): -3.9096 -3.9096 -2.7111 -2.7111 4.5031 4.5031 5.7095 5.7095 6.2681 6.2681 7.3538 7.3538 7.5887 7.5887 8.3580 8.3580 14.4003 14.4003 k = 0.5682-0.2703-0.1856 ( 814 PWs) bands (ev): -3.8986 -3.8986 -2.6964 -2.6964 4.3143 4.3143 5.6218 5.6218 6.1692 6.1692 7.4933 7.4933 7.7485 7.7485 8.5332 8.5332 14.2216 14.2216 k = 0.5767-0.2617-0.1797 ( 812 PWs) bands (ev): -3.8863 -3.8863 -2.6799 -2.6799 4.1284 4.1284 5.5345 5.5345 6.0682 6.0682 7.6277 7.6277 7.9163 7.9163 8.7171 8.7171 14.0455 14.0455 k = 0.5853-0.2532-0.1738 ( 808 PWs) bands (ev): -3.8729 -3.8729 -2.6615 -2.6615 3.9457 3.9457 5.4480 5.4480 5.9669 5.9669 7.7594 7.7594 8.0869 8.0869 8.9096 8.9096 13.8722 13.8722 k = 0.5938-0.2446-0.1679 ( 808 PWs) bands (ev): -3.8583 -3.8583 -2.6415 -2.6415 3.7667 3.7667 5.3628 5.3628 5.8663 5.8663 7.8901 7.8901 8.2573 8.2573 9.1100 9.1100 13.7016 13.7016 k = 0.6023-0.2361-0.1621 ( 806 PWs) bands (ev): -3.8426 -3.8426 -2.6197 -2.6197 3.5917 3.5917 5.2792 5.2792 5.7670 5.7670 8.0207 8.0207 8.4258 8.4258 9.3176 9.3176 13.5341 13.5341 k = 0.6109-0.2275-0.1562 ( 807 PWs) bands (ev): -3.8261 -3.8261 -2.5963 -2.5963 3.4210 3.4210 5.1972 5.1972 5.6691 5.6691 8.1516 8.1516 8.5919 8.5919 9.5315 9.5315 13.3697 13.3697 k = 0.6194-0.2189-0.1503 ( 807 PWs) bands (ev): -3.8088 -3.8088 -2.5713 -2.5713 3.2549 3.2549 5.1170 5.1170 5.5731 5.5731 8.2831 8.2831 8.7554 8.7554 9.7506 9.7506 13.2088 13.2088 k = 0.6279-0.2104-0.1444 ( 805 PWs) bands (ev): -3.7908 -3.7908 -2.5447 -2.5447 3.0937 3.0937 5.0388 5.0388 5.4790 5.4790 8.4150 8.4150 8.9165 8.9165 9.9738 9.9738 13.0516 13.0516 k = 0.6364-0.2018-0.1386 ( 804 PWs) bands (ev): -3.7724 -3.7724 -2.5168 -2.5168 2.9378 2.9378 4.9626 4.9626 5.3869 5.3869 8.5475 8.5475 9.0753 9.0753 10.2002 10.2002 12.8978 12.8978 k = 0.6450-0.1933-0.1327 ( 806 PWs) bands (ev): -3.7537 -3.7537 -2.4875 -2.4875 2.7874 2.7874 4.8883 4.8883 5.2970 5.2970 8.6802 8.6802 9.2319 9.2319 10.4285 10.4285 12.7479 12.7479 k = 0.6535-0.1847-0.1268 ( 806 PWs) bands (ev): -3.7349 -3.7349 -2.4569 -2.4569 2.6429 2.6429 4.8161 4.8161 5.2094 5.2094 8.8131 8.8131 9.3864 9.3864 10.6577 10.6577 12.6022 12.6022 k = 0.6620-0.1762-0.1209 ( 808 PWs) bands (ev): -3.7163 -3.7163 -2.4251 -2.4251 2.5046 2.5046 4.7459 4.7459 5.1240 5.1240 8.9461 8.9461 9.5388 9.5388 10.8867 10.8867 12.4607 12.4607 k = 0.6705-0.1676-0.1151 ( 811 PWs) bands (ev): -3.6980 -3.6980 -2.3922 -2.3922 2.3729 2.3729 4.6778 4.6778 5.0410 5.0410 9.0789 9.0789 9.6890 9.6890 11.1142 11.1142 12.3243 12.3243 k = 0.6791-0.1591-0.1092 ( 810 PWs) bands (ev): -3.6805 -3.6805 -2.3582 -2.3582 2.2482 2.2482 4.6116 4.6116 4.9605 4.9605 9.2113 9.2113 9.8368 9.8368 11.3385 11.3385 12.1939 12.1939 k = 0.6876-0.1505-0.1033 ( 810 PWs) bands (ev): -3.6639 -3.6639 -2.3232 -2.3232 2.1308 2.1308 4.5474 4.5474 4.8827 4.8827 9.3432 9.3432 9.9819 9.9819 11.5558 11.5558 12.0722 12.0722 k = 0.6961-0.1420-0.0975 ( 812 PWs) bands (ev): -3.6487 -3.6487 -2.2873 -2.2873 2.0211 2.0211 4.4851 4.4851 4.8075 4.8075 9.4742 9.4742 10.1237 10.1237 11.7468 11.7468 11.9778 11.9778 k = 0.7047-0.1334-0.0916 ( 812 PWs) bands (ev): -3.6351 -3.6351 -2.2503 -2.2503 1.9195 1.9195 4.4245 4.4245 4.7351 4.7351 9.6042 9.6042 10.2613 10.2613 11.7772 11.7772 12.0447 12.0447 k = 0.7132-0.1248-0.0857 ( 812 PWs) bands (ev): -3.6235 -3.6235 -2.2125 -2.2125 1.8264 1.8264 4.3656 4.3656 4.6657 4.6657 9.7329 9.7329 10.3936 10.3936 11.6877 11.6877 12.2319 12.2319 k = 0.7217-0.1163-0.0798 ( 810 PWs) bands (ev): -3.6143 -3.6143 -2.1738 -2.1738 1.7422 1.7422 4.3082 4.3082 4.5995 4.5995 9.8599 9.8599 10.5184 10.5184 11.5920 11.5920 12.4259 12.4259 k = 0.7302-0.1077-0.0740 ( 812 PWs) bands (ev): -3.6080 -3.6080 -2.1341 -2.1341 1.6671 1.6671 4.2523 4.2523 4.5365 4.5365 9.9850 9.9850 10.6324 10.6324 11.5053 11.5053 12.6133 12.6133 k = 0.7388-0.0992-0.0681 ( 810 PWs) bands (ev): -3.6048 -3.6048 -2.0935 -2.0935 1.6016 1.6016 4.1976 4.1976 4.4770 4.4770 10.1078 10.1078 10.7291 10.7291 11.4356 11.4356 12.7908 12.7908 k = 0.7473-0.0906-0.0622 ( 810 PWs) bands (ev): -3.6051 -3.6051 -2.0518 -2.0518 1.5458 1.5458 4.1441 4.1441 4.4210 4.4210 10.2278 10.2278 10.7980 10.7980 11.3940 11.3940 12.9556 12.9556 k = 0.7558-0.0821-0.0563 ( 810 PWs) bands (ev): -3.6093 -3.6093 -2.0090 -2.0090 1.5000 1.5000 4.0917 4.0917 4.3688 4.3688 10.3444 10.3444 10.8276 10.8276 11.3921 11.3921 13.1062 13.1062 k = 0.7643-0.0735-0.0505 ( 814 PWs) bands (ev): -3.6177 -3.6177 -1.9649 -1.9649 1.4643 1.4643 4.0403 4.0403 4.3204 4.3204 10.4564 10.4564 10.8173 10.8173 11.4311 11.4311 13.2407 13.2407 Writing output data file SbAs.save init_run : 0.13s CPU 0.24s WALL ( 1 calls) electrons : 22.07s CPU 22.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 22.07s CPU 22.78s 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 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 344 calls) cegterg : 20.37s CPU 20.79s WALL ( 371 calls) Called by sum_band: Called by *egterg: h_psi : 9.11s CPU 9.26s WALL ( 6207 calls) s_psi : 0.29s CPU 0.33s WALL ( 6207 calls) g_psi : 0.02s CPU 0.02s WALL ( 5492 calls) cdiaghg : 10.46s CPU 10.70s WALL ( 5836 calls) cegterg:over : 0.53s CPU 0.61s WALL ( 5492 calls) cegterg:upda : 0.43s CPU 0.43s WALL ( 5492 calls) cegterg:last : 0.24s CPU 0.24s WALL ( 1059 calls) cdiaghg:chol : 0.62s CPU 0.60s WALL ( 5836 calls) cdiaghg:inve : 0.14s CPU 0.13s WALL ( 5836 calls) cdiaghg:para : 0.81s CPU 0.80s WALL ( 11672 calls) Called by h_psi: h_psi:vloc : 8.24s CPU 8.42s WALL ( 6207 calls) h_psi:vnl : 0.85s CPU 0.82s WALL ( 6207 calls) add_vuspsi : 0.44s CPU 0.41s WALL ( 6207 calls) General routines calbec : 0.39s CPU 0.39s WALL ( 6207 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 7.56s CPU 7.72s WALL ( 238884 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.10s WALL ( 688 calls) Parallel routines fft_scatter : 4.21s CPU 4.25s WALL ( 238907 calls) PWSCF : 27.28s CPU 43.48s WALL This run was terminated on: 13:23:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=