Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:41 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: ./Si.save/ 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 42 42 12 1074 1074 167 Max 43 43 13 1079 1079 170 Sum 1547 1547 451 38823 38823 6051 bravais-lattice index = 14 lattice parameter (alat) = 10.8602 a.u. unit-cell volume = 986.0198 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.860151 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Si 4.00 28.08550 Si( 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= 228 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043860 k( 2) = ( 0.0104167 -0.0073657 0.0127578), wk = 0.0043860 k( 3) = ( 0.0208333 -0.0147314 0.0255155), wk = 0.0043860 k( 4) = ( 0.0312500 -0.0220971 0.0382733), wk = 0.0043860 k( 5) = ( 0.0416667 -0.0294628 0.0510310), wk = 0.0043860 k( 6) = ( 0.0520833 -0.0368285 0.0637888), wk = 0.0043860 k( 7) = ( 0.0625000 -0.0441942 0.0765466), wk = 0.0043860 k( 8) = ( 0.0729167 -0.0515599 0.0893043), wk = 0.0043860 k( 9) = ( 0.0833333 -0.0589256 0.1020621), wk = 0.0043860 k( 10) = ( 0.0937500 -0.0662913 0.1148198), wk = 0.0043860 k( 11) = ( 0.1041667 -0.0736570 0.1275776), wk = 0.0043860 k( 12) = ( 0.1145833 -0.0810226 0.1403353), wk = 0.0043860 k( 13) = ( 0.1250000 -0.0883883 0.1530931), wk = 0.0043860 k( 14) = ( 0.1354167 -0.0957540 0.1658509), wk = 0.0043860 k( 15) = ( 0.1458333 -0.1031197 0.1786086), wk = 0.0043860 k( 16) = ( 0.1562500 -0.1104854 0.1913664), wk = 0.0043860 k( 17) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0043860 k( 18) = ( 0.1770833 -0.1252168 0.2168819), wk = 0.0043860 k( 19) = ( 0.1875000 -0.1325825 0.2296397), wk = 0.0043860 k( 20) = ( 0.1979167 -0.1399482 0.2423974), wk = 0.0043860 k( 21) = ( 0.2083333 -0.1473139 0.2551552), wk = 0.0043860 k( 22) = ( 0.2187500 -0.1546796 0.2679129), wk = 0.0043860 k( 23) = ( 0.2291667 -0.1620453 0.2806707), wk = 0.0043860 k( 24) = ( 0.2395833 -0.1694110 0.2934285), wk = 0.0043860 k( 25) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0043860 k( 26) = ( 0.2604167 -0.1841424 0.3189440), wk = 0.0043860 k( 27) = ( 0.2708333 -0.1915081 0.3317017), wk = 0.0043860 k( 28) = ( 0.2812500 -0.1988738 0.3444595), wk = 0.0043860 k( 29) = ( 0.2916667 -0.2062395 0.3572173), wk = 0.0043860 k( 30) = ( 0.3020833 -0.2136052 0.3699750), wk = 0.0043860 k( 31) = ( 0.3125000 -0.2209709 0.3827328), wk = 0.0043860 k( 32) = ( 0.3229167 -0.2283366 0.3954905), wk = 0.0043860 k( 33) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0043860 k( 34) = ( 0.3437500 -0.2430680 0.4210060), wk = 0.0043860 k( 35) = ( 0.3541667 -0.2504337 0.4337638), wk = 0.0043860 k( 36) = ( 0.3645833 -0.2577993 0.4465216), wk = 0.0043860 k( 37) = ( 0.3750000 -0.2651650 0.4592793), wk = 0.0043860 k( 38) = ( 0.3854167 -0.2725307 0.4720371), wk = 0.0043860 k( 39) = ( 0.3958333 -0.2798964 0.4847948), wk = 0.0043860 k( 40) = ( 0.4062500 -0.2872621 0.4975526), wk = 0.0043860 k( 41) = ( 0.4166667 -0.2946278 0.5103104), wk = 0.0043860 k( 42) = ( 0.4270833 -0.3019935 0.5230681), wk = 0.0043860 k( 43) = ( 0.4375000 -0.3093592 0.5358259), wk = 0.0043860 k( 44) = ( 0.4479167 -0.3167249 0.5485836), wk = 0.0043860 k( 45) = ( 0.4583333 -0.3240906 0.5613414), wk = 0.0043860 k( 46) = ( 0.4687500 -0.3314563 0.5740992), wk = 0.0043860 k( 47) = ( 0.4791667 -0.3388220 0.5868569), wk = 0.0043860 k( 48) = ( 0.4895833 -0.3461877 0.5996147), wk = 0.0043860 k( 49) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0043860 k( 50) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0043860 k( 51) = ( 0.4852941 -0.3431548 0.6123724), wk = 0.0043860 k( 52) = ( 0.4705882 -0.3327561 0.6123724), wk = 0.0043860 k( 53) = ( 0.4558823 -0.3223575 0.6123724), wk = 0.0043860 k( 54) = ( 0.4411765 -0.3119589 0.6123724), wk = 0.0043860 k( 55) = ( 0.4264706 -0.3015602 0.6123724), wk = 0.0043860 k( 56) = ( 0.4117647 -0.2911616 0.6123724), wk = 0.0043860 k( 57) = ( 0.3970588 -0.2807630 0.6123724), wk = 0.0043860 k( 58) = ( 0.3823529 -0.2703644 0.6123724), wk = 0.0043860 k( 59) = ( 0.3676471 -0.2599657 0.6123724), wk = 0.0043860 k( 60) = ( 0.3529412 -0.2495671 0.6123724), wk = 0.0043860 k( 61) = ( 0.3382353 -0.2391685 0.6123724), wk = 0.0043860 k( 62) = ( 0.3235294 -0.2287698 0.6123724), wk = 0.0043860 k( 63) = ( 0.3088235 -0.2183712 0.6123724), wk = 0.0043860 k( 64) = ( 0.2941177 -0.2079726 0.6123724), wk = 0.0043860 k( 65) = ( 0.2794118 -0.1975740 0.6123724), wk = 0.0043860 k( 66) = ( 0.2647059 -0.1871753 0.6123724), wk = 0.0043860 k( 67) = ( 0.2500000 -0.1767767 0.6123724), wk = 0.0043860 k( 68) = ( 0.2352941 -0.1663781 0.6123724), wk = 0.0043860 k( 69) = ( 0.2205882 -0.1559794 0.6123724), wk = 0.0043860 k( 70) = ( 0.2058823 -0.1455808 0.6123724), wk = 0.0043860 k( 71) = ( 0.1911765 -0.1351822 0.6123724), wk = 0.0043860 k( 72) = ( 0.1764706 -0.1247836 0.6123724), wk = 0.0043860 k( 73) = ( 0.1617647 -0.1143849 0.6123724), wk = 0.0043860 k( 74) = ( 0.1470588 -0.1039863 0.6123724), wk = 0.0043860 k( 75) = ( 0.1323529 -0.0935877 0.6123724), wk = 0.0043860 k( 76) = ( 0.1176471 -0.0831890 0.6123724), wk = 0.0043860 k( 77) = ( 0.1029412 -0.0727904 0.6123724), wk = 0.0043860 k( 78) = ( 0.0882353 -0.0623918 0.6123724), wk = 0.0043860 k( 79) = ( 0.0735294 -0.0519931 0.6123724), wk = 0.0043860 k( 80) = ( 0.0588235 -0.0415945 0.6123724), wk = 0.0043860 k( 81) = ( 0.0441177 -0.0311959 0.6123724), wk = 0.0043860 k( 82) = ( 0.0294118 -0.0207973 0.6123724), wk = 0.0043860 k( 83) = ( 0.0147059 -0.0103986 0.6123724), wk = 0.0043860 k( 84) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0043860 k( 85) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0043860 k( 86) = ( 0.0000000 0.0000000 0.5943615), wk = 0.0043860 k( 87) = ( 0.0000000 0.0000000 0.5763505), wk = 0.0043860 k( 88) = ( 0.0000000 0.0000000 0.5583396), wk = 0.0043860 k( 89) = ( 0.0000000 0.0000000 0.5403286), wk = 0.0043860 k( 90) = ( 0.0000000 0.0000000 0.5223177), wk = 0.0043860 k( 91) = ( 0.0000000 0.0000000 0.5043067), wk = 0.0043860 k( 92) = ( 0.0000000 0.0000000 0.4862958), wk = 0.0043860 k( 93) = ( 0.0000000 0.0000000 0.4682848), wk = 0.0043860 k( 94) = ( 0.0000000 0.0000000 0.4502739), wk = 0.0043860 k( 95) = ( 0.0000000 0.0000000 0.4322629), wk = 0.0043860 k( 96) = ( 0.0000000 0.0000000 0.4142519), wk = 0.0043860 k( 97) = ( 0.0000000 0.0000000 0.3962410), wk = 0.0043860 k( 98) = ( 0.0000000 0.0000000 0.3782300), wk = 0.0043860 k( 99) = ( 0.0000000 0.0000000 0.3602191), wk = 0.0043860 k( 100) = ( 0.0000000 0.0000000 0.3422081), wk = 0.0043860 k( 101) = ( 0.0000000 0.0000000 0.3241972), wk = 0.0043860 k( 102) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0043860 k( 103) = ( 0.0000000 0.0000000 0.2881753), wk = 0.0043860 k( 104) = ( 0.0000000 0.0000000 0.2701643), wk = 0.0043860 k( 105) = ( 0.0000000 0.0000000 0.2521534), wk = 0.0043860 k( 106) = ( 0.0000000 0.0000000 0.2341424), wk = 0.0043860 k( 107) = ( 0.0000000 0.0000000 0.2161315), wk = 0.0043860 k( 108) = ( 0.0000000 0.0000000 0.1981205), wk = 0.0043860 k( 109) = ( 0.0000000 0.0000000 0.1801095), wk = 0.0043860 k( 110) = ( 0.0000000 0.0000000 0.1620986), wk = 0.0043860 k( 111) = ( 0.0000000 0.0000000 0.1440876), wk = 0.0043860 k( 112) = ( 0.0000000 0.0000000 0.1260767), wk = 0.0043860 k( 113) = ( 0.0000000 0.0000000 0.1080657), wk = 0.0043860 k( 114) = ( 0.0000000 0.0000000 0.0900548), wk = 0.0043860 k( 115) = ( 0.0000000 0.0000000 0.0720438), wk = 0.0043860 k( 116) = ( 0.0000000 0.0000000 0.0540329), wk = 0.0043860 k( 117) = ( 0.0000000 0.0000000 0.0360219), wk = 0.0043860 k( 118) = ( 0.0000000 0.0000000 0.0180110), wk = 0.0043860 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043860 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043860 k( 121) = ( 0.0060976 0.0086233 0.0149359), wk = 0.0043860 k( 122) = ( 0.0121951 0.0172465 0.0298718), wk = 0.0043860 k( 123) = ( 0.0182927 0.0258698 0.0448077), wk = 0.0043860 k( 124) = ( 0.0243902 0.0344930 0.0597436), wk = 0.0043860 k( 125) = ( 0.0304878 0.0431163 0.0746796), wk = 0.0043860 k( 126) = ( 0.0365854 0.0517395 0.0896155), wk = 0.0043860 k( 127) = ( 0.0426829 0.0603628 0.1045514), wk = 0.0043860 k( 128) = ( 0.0487805 0.0689860 0.1194873), wk = 0.0043860 k( 129) = ( 0.0548780 0.0776093 0.1344232), wk = 0.0043860 k( 130) = ( 0.0609756 0.0862325 0.1493591), wk = 0.0043860 k( 131) = ( 0.0670732 0.0948558 0.1642950), wk = 0.0043860 k( 132) = ( 0.0731707 0.1034790 0.1792310), wk = 0.0043860 k( 133) = ( 0.0792683 0.1121023 0.1941669), wk = 0.0043860 k( 134) = ( 0.0853658 0.1207255 0.2091028), wk = 0.0043860 k( 135) = ( 0.0914634 0.1293488 0.2240387), wk = 0.0043860 k( 136) = ( 0.0975610 0.1379721 0.2389746), wk = 0.0043860 k( 137) = ( 0.1036585 0.1465953 0.2539105), wk = 0.0043860 k( 138) = ( 0.1097561 0.1552186 0.2688464), wk = 0.0043860 k( 139) = ( 0.1158537 0.1638418 0.2837824), wk = 0.0043860 k( 140) = ( 0.1219512 0.1724651 0.2987183), wk = 0.0043860 k( 141) = ( 0.1280488 0.1810883 0.3136542), wk = 0.0043860 k( 142) = ( 0.1341463 0.1897116 0.3285901), wk = 0.0043860 k( 143) = ( 0.1402439 0.1983348 0.3435260), wk = 0.0043860 k( 144) = ( 0.1463415 0.2069581 0.3584619), wk = 0.0043860 k( 145) = ( 0.1524390 0.2155813 0.3733978), wk = 0.0043860 k( 146) = ( 0.1585366 0.2242046 0.3883338), wk = 0.0043860 k( 147) = ( 0.1646342 0.2328278 0.4032697), wk = 0.0043860 k( 148) = ( 0.1707317 0.2414511 0.4182056), wk = 0.0043860 k( 149) = ( 0.1768293 0.2500744 0.4331415), wk = 0.0043860 k( 150) = ( 0.1829268 0.2586976 0.4480774), wk = 0.0043860 k( 151) = ( 0.1890244 0.2673209 0.4630133), wk = 0.0043860 k( 152) = ( 0.1951219 0.2759441 0.4779492), wk = 0.0043860 k( 153) = ( 0.2012195 0.2845674 0.4928851), wk = 0.0043860 k( 154) = ( 0.2073171 0.2931906 0.5078210), wk = 0.0043860 k( 155) = ( 0.2134146 0.3018139 0.5227569), wk = 0.0043860 k( 156) = ( 0.2195122 0.3104371 0.5376929), wk = 0.0043860 k( 157) = ( 0.2256098 0.3190604 0.5526288), wk = 0.0043860 k( 158) = ( 0.2317073 0.3276836 0.5675647), wk = 0.0043860 k( 159) = ( 0.2378049 0.3363069 0.5825006), wk = 0.0043860 k( 160) = ( 0.2439024 0.3449301 0.5974365), wk = 0.0043860 k( 161) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0043860 k( 162) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0043860 k( 163) = ( 0.2560976 0.3363069 0.6123724), wk = 0.0043860 k( 164) = ( 0.2621951 0.3190604 0.6123724), wk = 0.0043860 k( 165) = ( 0.2682927 0.3018139 0.6123724), wk = 0.0043860 k( 166) = ( 0.2743902 0.2845674 0.6123724), wk = 0.0043860 k( 167) = ( 0.2804878 0.2673209 0.6123724), wk = 0.0043860 k( 168) = ( 0.2865854 0.2500743 0.6123724), wk = 0.0043860 k( 169) = ( 0.2926829 0.2328278 0.6123724), wk = 0.0043860 k( 170) = ( 0.2987805 0.2155813 0.6123724), wk = 0.0043860 k( 171) = ( 0.3048781 0.1983348 0.6123724), wk = 0.0043860 k( 172) = ( 0.3109756 0.1810883 0.6123724), wk = 0.0043860 k( 173) = ( 0.3170732 0.1638418 0.6123724), wk = 0.0043860 k( 174) = ( 0.3231707 0.1465953 0.6123724), wk = 0.0043860 k( 175) = ( 0.3292683 0.1293488 0.6123724), wk = 0.0043860 k( 176) = ( 0.3353659 0.1121023 0.6123724), wk = 0.0043860 k( 177) = ( 0.3414634 0.0948558 0.6123724), wk = 0.0043860 k( 178) = ( 0.3475610 0.0776093 0.6123724), wk = 0.0043860 k( 179) = ( 0.3536585 0.0603628 0.6123724), wk = 0.0043860 k( 180) = ( 0.3597561 0.0431163 0.6123724), wk = 0.0043860 k( 181) = ( 0.3658537 0.0258698 0.6123724), wk = 0.0043860 k( 182) = ( 0.3719512 0.0086233 0.6123724), wk = 0.0043860 k( 183) = ( 0.3780488 -0.0086233 0.6123724), wk = 0.0043860 k( 184) = ( 0.3841463 -0.0258698 0.6123724), wk = 0.0043860 k( 185) = ( 0.3902439 -0.0431163 0.6123724), wk = 0.0043860 k( 186) = ( 0.3963415 -0.0603628 0.6123724), wk = 0.0043860 k( 187) = ( 0.4024390 -0.0776093 0.6123724), wk = 0.0043860 k( 188) = ( 0.4085366 -0.0948558 0.6123724), wk = 0.0043860 k( 189) = ( 0.4146341 -0.1121023 0.6123724), wk = 0.0043860 k( 190) = ( 0.4207317 -0.1293488 0.6123724), wk = 0.0043860 k( 191) = ( 0.4268293 -0.1465953 0.6123724), wk = 0.0043860 k( 192) = ( 0.4329268 -0.1638418 0.6123724), wk = 0.0043860 k( 193) = ( 0.4390244 -0.1810883 0.6123724), wk = 0.0043860 k( 194) = ( 0.4451219 -0.1983348 0.6123724), wk = 0.0043860 k( 195) = ( 0.4512195 -0.2155813 0.6123724), wk = 0.0043860 k( 196) = ( 0.4573171 -0.2328278 0.6123724), wk = 0.0043860 k( 197) = ( 0.4634146 -0.2500743 0.6123724), wk = 0.0043860 k( 198) = ( 0.4695122 -0.2673209 0.6123724), wk = 0.0043860 k( 199) = ( 0.4756098 -0.2845674 0.6123724), wk = 0.0043860 k( 200) = ( 0.4817073 -0.3018139 0.6123724), wk = 0.0043860 k( 201) = ( 0.4878049 -0.3190604 0.6123724), wk = 0.0043860 k( 202) = ( 0.4939024 -0.3363069 0.6123724), wk = 0.0043860 k( 203) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0043860 k( 204) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0043860 k( 205) = ( 0.2395833 0.3388220 0.6123724), wk = 0.0043860 k( 206) = ( 0.2291667 0.3240906 0.6123724), wk = 0.0043860 k( 207) = ( 0.2187500 0.3093592 0.6123724), wk = 0.0043860 k( 208) = ( 0.2083333 0.2946278 0.6123724), wk = 0.0043860 k( 209) = ( 0.1979167 0.2798964 0.6123724), wk = 0.0043860 k( 210) = ( 0.1875000 0.2651650 0.6123724), wk = 0.0043860 k( 211) = ( 0.1770833 0.2504336 0.6123724), wk = 0.0043860 k( 212) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0043860 k( 213) = ( 0.1562500 0.2209709 0.6123724), wk = 0.0043860 k( 214) = ( 0.1458333 0.2062395 0.6123724), wk = 0.0043860 k( 215) = ( 0.1354167 0.1915081 0.6123724), wk = 0.0043860 k( 216) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0043860 k( 217) = ( 0.1145833 0.1620453 0.6123724), wk = 0.0043860 k( 218) = ( 0.1041667 0.1473139 0.6123724), wk = 0.0043860 k( 219) = ( 0.0937500 0.1325825 0.6123724), wk = 0.0043860 k( 220) = ( 0.0833333 0.1178511 0.6123724), wk = 0.0043860 k( 221) = ( 0.0729167 0.1031197 0.6123724), wk = 0.0043860 k( 222) = ( 0.0625000 0.0883883 0.6123724), wk = 0.0043860 k( 223) = ( 0.0520833 0.0736570 0.6123724), wk = 0.0043860 k( 224) = ( 0.0416667 0.0589256 0.6123724), wk = 0.0043860 k( 225) = ( 0.0312500 0.0441942 0.6123724), wk = 0.0043860 k( 226) = ( 0.0208333 0.0294628 0.6123724), wk = 0.0043860 k( 227) = ( 0.0104167 0.0147314 0.6123724), wk = 0.0043860 k( 228) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0043860 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043860 k( 2) = ( 0.0104167 -0.0104167 0.0104167), wk = 0.0043860 k( 3) = ( 0.0208333 -0.0208333 0.0208333), wk = 0.0043860 k( 4) = ( 0.0312500 -0.0312500 0.0312500), wk = 0.0043860 k( 5) = ( 0.0416667 -0.0416667 0.0416667), wk = 0.0043860 k( 6) = ( 0.0520833 -0.0520833 0.0520833), wk = 0.0043860 k( 7) = ( 0.0625000 -0.0625000 0.0625000), wk = 0.0043860 k( 8) = ( 0.0729167 -0.0729167 0.0729167), wk = 0.0043860 k( 9) = ( 0.0833333 -0.0833333 0.0833333), wk = 0.0043860 k( 10) = ( 0.0937500 -0.0937500 0.0937500), wk = 0.0043860 k( 11) = ( 0.1041667 -0.1041667 0.1041667), wk = 0.0043860 k( 12) = ( 0.1145833 -0.1145833 0.1145833), wk = 0.0043860 k( 13) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0043860 k( 14) = ( 0.1354167 -0.1354167 0.1354167), wk = 0.0043860 k( 15) = ( 0.1458333 -0.1458333 0.1458333), wk = 0.0043860 k( 16) = ( 0.1562500 -0.1562500 0.1562500), wk = 0.0043860 k( 17) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0043860 k( 18) = ( 0.1770833 -0.1770833 0.1770833), wk = 0.0043860 k( 19) = ( 0.1875000 -0.1875000 0.1875000), wk = 0.0043860 k( 20) = ( 0.1979167 -0.1979167 0.1979167), wk = 0.0043860 k( 21) = ( 0.2083333 -0.2083333 0.2083333), wk = 0.0043860 k( 22) = ( 0.2187500 -0.2187500 0.2187500), wk = 0.0043860 k( 23) = ( 0.2291667 -0.2291667 0.2291667), wk = 0.0043860 k( 24) = ( 0.2395833 -0.2395833 0.2395833), wk = 0.0043860 k( 25) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0043860 k( 26) = ( 0.2604167 -0.2604167 0.2604167), wk = 0.0043860 k( 27) = ( 0.2708333 -0.2708333 0.2708333), wk = 0.0043860 k( 28) = ( 0.2812500 -0.2812500 0.2812500), wk = 0.0043860 k( 29) = ( 0.2916667 -0.2916667 0.2916667), wk = 0.0043860 k( 30) = ( 0.3020833 -0.3020833 0.3020833), wk = 0.0043860 k( 31) = ( 0.3125000 -0.3125000 0.3125000), wk = 0.0043860 k( 32) = ( 0.3229167 -0.3229167 0.3229167), wk = 0.0043860 k( 33) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0043860 k( 34) = ( 0.3437500 -0.3437500 0.3437500), wk = 0.0043860 k( 35) = ( 0.3541667 -0.3541667 0.3541667), wk = 0.0043860 k( 36) = ( 0.3645833 -0.3645833 0.3645833), wk = 0.0043860 k( 37) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0043860 k( 38) = ( 0.3854167 -0.3854167 0.3854167), wk = 0.0043860 k( 39) = ( 0.3958333 -0.3958333 0.3958333), wk = 0.0043860 k( 40) = ( 0.4062500 -0.4062500 0.4062500), wk = 0.0043860 k( 41) = ( 0.4166667 -0.4166667 0.4166667), wk = 0.0043860 k( 42) = ( 0.4270833 -0.4270833 0.4270833), wk = 0.0043860 k( 43) = ( 0.4375000 -0.4375000 0.4375000), wk = 0.0043860 k( 44) = ( 0.4479167 -0.4479167 0.4479167), wk = 0.0043860 k( 45) = ( 0.4583333 -0.4583333 0.4583333), wk = 0.0043860 k( 46) = ( 0.4687500 -0.4687500 0.4687500), wk = 0.0043860 k( 47) = ( 0.4791667 -0.4791667 0.4791667), wk = 0.0043860 k( 48) = ( 0.4895833 -0.4895833 0.4895833), wk = 0.0043860 k( 49) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0043860 k( 50) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0043860 k( 51) = ( 0.4852941 -0.4852941 0.5000000), wk = 0.0043860 k( 52) = ( 0.4705882 -0.4705882 0.5000000), wk = 0.0043860 k( 53) = ( 0.4558823 -0.4558823 0.5000000), wk = 0.0043860 k( 54) = ( 0.4411765 -0.4411765 0.5000000), wk = 0.0043860 k( 55) = ( 0.4264706 -0.4264706 0.5000000), wk = 0.0043860 k( 56) = ( 0.4117647 -0.4117647 0.5000000), wk = 0.0043860 k( 57) = ( 0.3970588 -0.3970588 0.5000000), wk = 0.0043860 k( 58) = ( 0.3823529 -0.3823529 0.5000000), wk = 0.0043860 k( 59) = ( 0.3676471 -0.3676471 0.5000000), wk = 0.0043860 k( 60) = ( 0.3529412 -0.3529412 0.5000000), wk = 0.0043860 k( 61) = ( 0.3382353 -0.3382353 0.5000000), wk = 0.0043860 k( 62) = ( 0.3235294 -0.3235294 0.5000000), wk = 0.0043860 k( 63) = ( 0.3088235 -0.3088235 0.5000000), wk = 0.0043860 k( 64) = ( 0.2941177 -0.2941177 0.5000000), wk = 0.0043860 k( 65) = ( 0.2794118 -0.2794118 0.5000000), wk = 0.0043860 k( 66) = ( 0.2647059 -0.2647059 0.5000000), wk = 0.0043860 k( 67) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0043860 k( 68) = ( 0.2352941 -0.2352941 0.5000000), wk = 0.0043860 k( 69) = ( 0.2205882 -0.2205882 0.5000000), wk = 0.0043860 k( 70) = ( 0.2058823 -0.2058823 0.5000000), wk = 0.0043860 k( 71) = ( 0.1911765 -0.1911765 0.5000000), wk = 0.0043860 k( 72) = ( 0.1764706 -0.1764706 0.5000000), wk = 0.0043860 k( 73) = ( 0.1617647 -0.1617647 0.5000000), wk = 0.0043860 k( 74) = ( 0.1470588 -0.1470588 0.5000000), wk = 0.0043860 k( 75) = ( 0.1323529 -0.1323529 0.5000000), wk = 0.0043860 k( 76) = ( 0.1176471 -0.1176471 0.5000000), wk = 0.0043860 k( 77) = ( 0.1029412 -0.1029412 0.5000000), wk = 0.0043860 k( 78) = ( 0.0882353 -0.0882353 0.5000000), wk = 0.0043860 k( 79) = ( 0.0735294 -0.0735294 0.5000000), wk = 0.0043860 k( 80) = ( 0.0588235 -0.0588235 0.5000000), wk = 0.0043860 k( 81) = ( 0.0441177 -0.0441176 0.5000000), wk = 0.0043860 k( 82) = ( 0.0294118 -0.0294118 0.5000000), wk = 0.0043860 k( 83) = ( 0.0147059 -0.0147059 0.5000000), wk = 0.0043860 k( 84) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0043860 k( 85) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0043860 k( 86) = ( 0.0000000 0.0000000 0.4852941), wk = 0.0043860 k( 87) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0043860 k( 88) = ( 0.0000000 0.0000000 0.4558823), wk = 0.0043860 k( 89) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0043860 k( 90) = ( 0.0000000 0.0000000 0.4264706), wk = 0.0043860 k( 91) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0043860 k( 92) = ( 0.0000000 0.0000000 0.3970588), wk = 0.0043860 k( 93) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0043860 k( 94) = ( 0.0000000 0.0000000 0.3676471), wk = 0.0043860 k( 95) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0043860 k( 96) = ( 0.0000000 0.0000000 0.3382353), wk = 0.0043860 k( 97) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0043860 k( 98) = ( 0.0000000 0.0000000 0.3088235), wk = 0.0043860 k( 99) = ( 0.0000000 0.0000000 0.2941176), wk = 0.0043860 k( 100) = ( 0.0000000 0.0000000 0.2794118), wk = 0.0043860 k( 101) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0043860 k( 102) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0043860 k( 103) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0043860 k( 104) = ( 0.0000000 0.0000000 0.2205882), wk = 0.0043860 k( 105) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0043860 k( 106) = ( 0.0000000 0.0000000 0.1911765), wk = 0.0043860 k( 107) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0043860 k( 108) = ( 0.0000000 0.0000000 0.1617647), wk = 0.0043860 k( 109) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0043860 k( 110) = ( 0.0000000 0.0000000 0.1323529), wk = 0.0043860 k( 111) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0043860 k( 112) = ( 0.0000000 0.0000000 0.1029412), wk = 0.0043860 k( 113) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0043860 k( 114) = ( 0.0000000 0.0000000 0.0735294), wk = 0.0043860 k( 115) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0043860 k( 116) = ( 0.0000000 0.0000000 0.0441176), wk = 0.0043860 k( 117) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0043860 k( 118) = ( 0.0000000 0.0000000 0.0147059), wk = 0.0043860 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043860 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043860 k( 121) = ( 0.0060976 0.0060976 0.0060976), wk = 0.0043860 k( 122) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0043860 k( 123) = ( 0.0182927 0.0182927 0.0182927), wk = 0.0043860 k( 124) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0043860 k( 125) = ( 0.0304878 0.0304878 0.0304878), wk = 0.0043860 k( 126) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0043860 k( 127) = ( 0.0426829 0.0426829 0.0426829), wk = 0.0043860 k( 128) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0043860 k( 129) = ( 0.0548780 0.0548780 0.0548780), wk = 0.0043860 k( 130) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0043860 k( 131) = ( 0.0670732 0.0670732 0.0670732), wk = 0.0043860 k( 132) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0043860 k( 133) = ( 0.0792683 0.0792683 0.0792683), wk = 0.0043860 k( 134) = ( 0.0853658 0.0853658 0.0853658), wk = 0.0043860 k( 135) = ( 0.0914634 0.0914634 0.0914634), wk = 0.0043860 k( 136) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0043860 k( 137) = ( 0.1036585 0.1036585 0.1036585), wk = 0.0043860 k( 138) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0043860 k( 139) = ( 0.1158537 0.1158537 0.1158537), wk = 0.0043860 k( 140) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0043860 k( 141) = ( 0.1280488 0.1280488 0.1280488), wk = 0.0043860 k( 142) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0043860 k( 143) = ( 0.1402439 0.1402439 0.1402439), wk = 0.0043860 k( 144) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0043860 k( 145) = ( 0.1524390 0.1524390 0.1524390), wk = 0.0043860 k( 146) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0043860 k( 147) = ( 0.1646342 0.1646342 0.1646341), wk = 0.0043860 k( 148) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0043860 k( 149) = ( 0.1768293 0.1768293 0.1768293), wk = 0.0043860 k( 150) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0043860 k( 151) = ( 0.1890244 0.1890244 0.1890244), wk = 0.0043860 k( 152) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0043860 k( 153) = ( 0.2012195 0.2012195 0.2012195), wk = 0.0043860 k( 154) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0043860 k( 155) = ( 0.2134146 0.2134146 0.2134146), wk = 0.0043860 k( 156) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0043860 k( 157) = ( 0.2256098 0.2256098 0.2256098), wk = 0.0043860 k( 158) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0043860 k( 159) = ( 0.2378049 0.2378049 0.2378049), wk = 0.0043860 k( 160) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0043860 k( 161) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0043860 k( 162) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0043860 k( 163) = ( 0.2560976 0.2317073 0.2560976), wk = 0.0043860 k( 164) = ( 0.2621951 0.2134146 0.2621951), wk = 0.0043860 k( 165) = ( 0.2682927 0.1951220 0.2682927), wk = 0.0043860 k( 166) = ( 0.2743902 0.1768293 0.2743902), wk = 0.0043860 k( 167) = ( 0.2804878 0.1585366 0.2804878), wk = 0.0043860 k( 168) = ( 0.2865854 0.1402439 0.2865854), wk = 0.0043860 k( 169) = ( 0.2926829 0.1219512 0.2926829), wk = 0.0043860 k( 170) = ( 0.2987805 0.1036585 0.2987805), wk = 0.0043860 k( 171) = ( 0.3048781 0.0853659 0.3048780), wk = 0.0043860 k( 172) = ( 0.3109756 0.0670732 0.3109756), wk = 0.0043860 k( 173) = ( 0.3170732 0.0487805 0.3170732), wk = 0.0043860 k( 174) = ( 0.3231707 0.0304878 0.3231707), wk = 0.0043860 k( 175) = ( 0.3292683 0.0121951 0.3292683), wk = 0.0043860 k( 176) = ( 0.3353659 -0.0060976 0.3353658), wk = 0.0043860 k( 177) = ( 0.3414634 -0.0243902 0.3414634), wk = 0.0043860 k( 178) = ( 0.3475610 -0.0426829 0.3475610), wk = 0.0043860 k( 179) = ( 0.3536585 -0.0609756 0.3536585), wk = 0.0043860 k( 180) = ( 0.3597561 -0.0792683 0.3597561), wk = 0.0043860 k( 181) = ( 0.3658537 -0.0975610 0.3658537), wk = 0.0043860 k( 182) = ( 0.3719512 -0.1158537 0.3719512), wk = 0.0043860 k( 183) = ( 0.3780488 -0.1341463 0.3780488), wk = 0.0043860 k( 184) = ( 0.3841463 -0.1524390 0.3841463), wk = 0.0043860 k( 185) = ( 0.3902439 -0.1707317 0.3902439), wk = 0.0043860 k( 186) = ( 0.3963415 -0.1890244 0.3963415), wk = 0.0043860 k( 187) = ( 0.4024390 -0.2073171 0.4024390), wk = 0.0043860 k( 188) = ( 0.4085366 -0.2256098 0.4085366), wk = 0.0043860 k( 189) = ( 0.4146341 -0.2439024 0.4146341), wk = 0.0043860 k( 190) = ( 0.4207317 -0.2621951 0.4207317), wk = 0.0043860 k( 191) = ( 0.4268293 -0.2804878 0.4268293), wk = 0.0043860 k( 192) = ( 0.4329268 -0.2987805 0.4329268), wk = 0.0043860 k( 193) = ( 0.4390244 -0.3170732 0.4390244), wk = 0.0043860 k( 194) = ( 0.4451219 -0.3353658 0.4451219), wk = 0.0043860 k( 195) = ( 0.4512195 -0.3536585 0.4512195), wk = 0.0043860 k( 196) = ( 0.4573171 -0.3719512 0.4573171), wk = 0.0043860 k( 197) = ( 0.4634146 -0.3902439 0.4634146), wk = 0.0043860 k( 198) = ( 0.4695122 -0.4085366 0.4695122), wk = 0.0043860 k( 199) = ( 0.4756098 -0.4268293 0.4756098), wk = 0.0043860 k( 200) = ( 0.4817073 -0.4451219 0.4817073), wk = 0.0043860 k( 201) = ( 0.4878049 -0.4634146 0.4878049), wk = 0.0043860 k( 202) = ( 0.4939024 -0.4817073 0.4939024), wk = 0.0043860 k( 203) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0043860 k( 204) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0043860 k( 205) = ( 0.2395833 0.2395833 0.2604167), wk = 0.0043860 k( 206) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0043860 k( 207) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0043860 k( 208) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0043860 k( 209) = ( 0.1979167 0.1979167 0.3020833), wk = 0.0043860 k( 210) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0043860 k( 211) = ( 0.1770833 0.1770833 0.3229167), wk = 0.0043860 k( 212) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0043860 k( 213) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0043860 k( 214) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0043860 k( 215) = ( 0.1354167 0.1354167 0.3645833), wk = 0.0043860 k( 216) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0043860 k( 217) = ( 0.1145833 0.1145833 0.3854167), wk = 0.0043860 k( 218) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0043860 k( 219) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0043860 k( 220) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0043860 k( 221) = ( 0.0729167 0.0729167 0.4270833), wk = 0.0043860 k( 222) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0043860 k( 223) = ( 0.0520833 0.0520833 0.4479167), wk = 0.0043860 k( 224) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0043860 k( 225) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0043860 k( 226) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0043860 k( 227) = ( 0.0104167 0.0104167 0.4895833), wk = 0.0043860 k( 228) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0043860 Dense grid: 38823 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 274, 40) NL pseudopotentials 0.57 Mb ( 137, 272) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1079) G-vector shells 0.00 Mb ( 240) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 274, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.33 Mb ( 272, 2, 40) The potential is recalculated from file : ./Si.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.8 secs Computing kpt #: 9 total cpu time spent up to now is 6.2 secs Computing kpt #: 10 total cpu time spent up to now is 6.7 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.7 secs Computing kpt #: 13 total cpu time spent up to now is 8.2 secs Computing kpt #: 14 total cpu time spent up to now is 9.0 secs Computing kpt #: 15 total cpu time spent up to now is 9.6 secs Computing kpt #: 16 total cpu time spent up to now is 10.2 secs Computing kpt #: 17 total cpu time spent up to now is 10.7 secs Computing kpt #: 18 total cpu time spent up to now is 11.2 secs Computing kpt #: 19 total cpu time spent up to now is 11.7 secs Computing kpt #: 20 total cpu time spent up to now is 12.1 secs Computing kpt #: 21 total cpu time spent up to now is 12.6 secs Computing kpt #: 22 total cpu time spent up to now is 13.0 secs Computing kpt #: 23 total cpu time spent up to now is 13.5 secs Computing kpt #: 24 total cpu time spent up to now is 14.1 secs Computing kpt #: 25 total cpu time spent up to now is 14.7 secs Computing kpt #: 26 total cpu time spent up to now is 15.3 secs Computing kpt #: 27 total cpu time spent up to now is 15.9 secs Computing kpt #: 28 total cpu time spent up to now is 16.4 secs Computing kpt #: 29 total cpu time spent up to now is 16.8 secs Computing kpt #: 30 total cpu time spent up to now is 17.3 secs Computing kpt #: 31 total cpu time spent up to now is 17.8 secs Computing kpt #: 32 total cpu time spent up to now is 18.2 secs Computing kpt #: 33 total cpu time spent up to now is 18.7 secs Computing kpt #: 34 total cpu time spent up to now is 19.1 secs Computing kpt #: 35 total cpu time spent up to now is 19.6 secs Computing kpt #: 36 total cpu time spent up to now is 20.0 secs Computing kpt #: 37 total cpu time spent up to now is 20.5 secs Computing kpt #: 38 total cpu time spent up to now is 20.9 secs Computing kpt #: 39 total cpu time spent up to now is 21.4 secs Computing kpt #: 40 total cpu time spent up to now is 21.8 secs Computing kpt #: 41 total cpu time spent up to now is 22.3 secs Computing kpt #: 42 total cpu time spent up to now is 22.8 secs Computing kpt #: 43 total cpu time spent up to now is 23.4 secs Computing kpt #: 44 total cpu time spent up to now is 24.0 secs Computing kpt #: 45 total cpu time spent up to now is 24.6 secs Computing kpt #: 46 total cpu time spent up to now is 25.2 secs Computing kpt #: 47 total cpu time spent up to now is 25.9 secs Computing kpt #: 48 total cpu time spent up to now is 26.7 secs Computing kpt #: 49 total cpu time spent up to now is 27.7 secs Computing kpt #: 50 total cpu time spent up to now is 28.6 secs Computing kpt #: 51 total cpu time spent up to now is 29.4 secs Computing kpt #: 52 total cpu time spent up to now is 30.2 secs Computing kpt #: 53 total cpu time spent up to now is 30.8 secs Computing kpt #: 54 total cpu time spent up to now is 31.5 secs Computing kpt #: 55 total cpu time spent up to now is 32.1 secs Computing kpt #: 56 total cpu time spent up to now is 32.7 secs Computing kpt #: 57 total cpu time spent up to now is 33.3 secs Computing kpt #: 58 total cpu time spent up to now is 33.9 secs Computing kpt #: 59 total cpu time spent up to now is 34.5 secs Computing kpt #: 60 total cpu time spent up to now is 35.1 secs Computing kpt #: 61 total cpu time spent up to now is 35.6 secs Computing kpt #: 62 total cpu time spent up to now is 36.2 secs Computing kpt #: 63 total cpu time spent up to now is 37.1 secs Computing kpt #: 64 total cpu time spent up to now is 37.6 secs Computing kpt #: 65 total cpu time spent up to now is 38.1 secs Computing kpt #: 66 total cpu time spent up to now is 38.5 secs Computing kpt #: 67 total cpu time spent up to now is 39.0 secs Computing kpt #: 68 total cpu time spent up to now is 39.5 secs Computing kpt #: 69 total cpu time spent up to now is 39.9 secs Computing kpt #: 70 total cpu time spent up to now is 40.4 secs Computing kpt #: 71 total cpu time spent up to now is 40.9 secs Computing kpt #: 72 total cpu time spent up to now is 41.4 secs Computing kpt #: 73 total cpu time spent up to now is 42.0 secs Computing kpt #: 74 total cpu time spent up to now is 42.5 secs Computing kpt #: 75 total cpu time spent up to now is 43.1 secs Computing kpt #: 76 total cpu time spent up to now is 43.6 secs Computing kpt #: 77 total cpu time spent up to now is 44.2 secs Computing kpt #: 78 total cpu time spent up to now is 44.7 secs Computing kpt #: 79 total cpu time spent up to now is 45.3 secs Computing kpt #: 80 total cpu time spent up to now is 45.9 secs Computing kpt #: 81 total cpu time spent up to now is 46.4 secs Computing kpt #: 82 total cpu time spent up to now is 47.1 secs Computing kpt #: 83 total cpu time spent up to now is 47.6 secs Computing kpt #: 84 total cpu time spent up to now is 48.2 secs Computing kpt #: 85 total cpu time spent up to now is 48.8 secs Computing kpt #: 86 total cpu time spent up to now is 49.3 secs Computing kpt #: 87 total cpu time spent up to now is 50.0 secs Computing kpt #: 88 total cpu time spent up to now is 50.5 secs Computing kpt #: 89 total cpu time spent up to now is 51.0 secs Computing kpt #: 90 total cpu time spent up to now is 51.7 secs Computing kpt #: 91 total cpu time spent up to now is 52.2 secs Computing kpt #: 92 total cpu time spent up to now is 52.7 secs Computing kpt #: 93 total cpu time spent up to now is 53.3 secs Computing kpt #: 94 total cpu time spent up to now is 53.8 secs Computing kpt #: 95 total cpu time spent up to now is 54.4 secs Computing kpt #: 96 total cpu time spent up to now is 55.0 secs Computing kpt #: 97 total cpu time spent up to now is 55.7 secs Computing kpt #: 98 total cpu time spent up to now is 56.4 secs Computing kpt #: 99 total cpu time spent up to now is 57.0 secs Computing kpt #: 100 total cpu time spent up to now is 57.6 secs Computing kpt #: 101 total cpu time spent up to now is 58.2 secs Computing kpt #: 102 total cpu time spent up to now is 58.8 secs Computing kpt #: 103 total cpu time spent up to now is 59.4 secs Computing kpt #: 104 total cpu time spent up to now is 60.1 secs Computing kpt #: 105 total cpu time spent up to now is 60.7 secs Computing kpt #: 106 total cpu time spent up to now is 61.3 secs Computing kpt #: 107 total cpu time spent up to now is 61.9 secs Computing kpt #: 108 total cpu time spent up to now is 62.4 secs Computing kpt #: 109 total cpu time spent up to now is 62.9 secs Computing kpt #: 110 total cpu time spent up to now is 63.5 secs Computing kpt #: 111 total cpu time spent up to now is 64.0 secs Computing kpt #: 112 total cpu time spent up to now is 64.5 secs Computing kpt #: 113 total cpu time spent up to now is 65.3 secs Computing kpt #: 114 total cpu time spent up to now is 66.1 secs Computing kpt #: 115 total cpu time spent up to now is 66.9 secs Computing kpt #: 116 total cpu time spent up to now is 67.9 secs Computing kpt #: 117 total cpu time spent up to now is 68.6 secs Computing kpt #: 118 total cpu time spent up to now is 69.5 secs Computing kpt #: 119 total cpu time spent up to now is 70.3 secs Computing kpt #: 120 total cpu time spent up to now is 71.0 secs Computing kpt #: 121 total cpu time spent up to now is 72.2 secs Computing kpt #: 122 total cpu time spent up to now is 72.9 secs Computing kpt #: 123 total cpu time spent up to now is 73.8 secs Computing kpt #: 124 total cpu time spent up to now is 74.7 secs Computing kpt #: 125 total cpu time spent up to now is 75.6 secs Computing kpt #: 126 total cpu time spent up to now is 76.7 secs Computing kpt #: 127 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 78.0 secs Computing kpt #: 128 total cpu time spent up to now is 79.1 secs Computing kpt #: 129 total cpu time spent up to now is 79.9 secs Computing kpt #: 130 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 81.2 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 82.5 secs Computing kpt #: 132 total cpu time spent up to now is 83.0 secs Computing kpt #: 133 total cpu time spent up to now is 83.8 secs Computing kpt #: 134 total cpu time spent up to now is 84.6 secs Computing kpt #: 135 total cpu time spent up to now is 85.4 secs Computing kpt #: 136 total cpu time spent up to now is 86.2 secs Computing kpt #: 137 total cpu time spent up to now is 87.4 secs Computing kpt #: 138 total cpu time spent up to now is 88.1 secs Computing kpt #: 139 total cpu time spent up to now is 88.9 secs Computing kpt #: 140 total cpu time spent up to now is 89.8 secs Computing kpt #: 141 total cpu time spent up to now is 90.8 secs Computing kpt #: 142 total cpu time spent up to now is 91.4 secs Computing kpt #: 143 total cpu time spent up to now is 91.9 secs Computing kpt #: 144 total cpu time spent up to now is 92.5 secs Computing kpt #: 145 total cpu time spent up to now is 93.1 secs Computing kpt #: 146 total cpu time spent up to now is 93.7 secs Computing kpt #: 147 total cpu time spent up to now is 94.3 secs Computing kpt #: 148 total cpu time spent up to now is 95.2 secs Computing kpt #: 149 total cpu time spent up to now is 96.3 secs Computing kpt #: 150 total cpu time spent up to now is 96.9 secs Computing kpt #: 151 total cpu time spent up to now is 97.9 secs Computing kpt #: 152 total cpu time spent up to now is 98.5 secs Computing kpt #: 153 total cpu time spent up to now is 99.0 secs Computing kpt #: 154 total cpu time spent up to now is 99.6 secs Computing kpt #: 155 total cpu time spent up to now is 100.1 secs Computing kpt #: 156 total cpu time spent up to now is 100.5 secs Computing kpt #: 157 total cpu time spent up to now is 101.0 secs Computing kpt #: 158 total cpu time spent up to now is 101.4 secs Computing kpt #: 159 total cpu time spent up to now is 101.9 secs Computing kpt #: 160 total cpu time spent up to now is 102.3 secs Computing kpt #: 161 total cpu time spent up to now is 102.8 secs Computing kpt #: 162 total cpu time spent up to now is 103.3 secs Computing kpt #: 163 total cpu time spent up to now is 103.7 secs Computing kpt #: 164 total cpu time spent up to now is 104.2 secs Computing kpt #: 165 total cpu time spent up to now is 104.6 secs Computing kpt #: 166 total cpu time spent up to now is 105.2 secs Computing kpt #: 167 total cpu time spent up to now is 105.7 secs Computing kpt #: 168 total cpu time spent up to now is 106.2 secs Computing kpt #: 169 total cpu time spent up to now is 106.8 secs Computing kpt #: 170 total cpu time spent up to now is 107.2 secs Computing kpt #: 171 total cpu time spent up to now is 107.7 secs Computing kpt #: 172 total cpu time spent up to now is 108.2 secs Computing kpt #: 173 total cpu time spent up to now is 108.6 secs Computing kpt #: 174 total cpu time spent up to now is 109.1 secs Computing kpt #: 175 total cpu time spent up to now is 109.5 secs Computing kpt #: 176 total cpu time spent up to now is 110.0 secs Computing kpt #: 177 total cpu time spent up to now is 110.5 secs Computing kpt #: 178 total cpu time spent up to now is 110.9 secs Computing kpt #: 179 total cpu time spent up to now is 111.4 secs Computing kpt #: 180 total cpu time spent up to now is 111.8 secs Computing kpt #: 181 total cpu time spent up to now is 112.3 secs Computing kpt #: 182 total cpu time spent up to now is 112.7 secs Computing kpt #: 183 total cpu time spent up to now is 113.2 secs Computing kpt #: 184 total cpu time spent up to now is 113.6 secs Computing kpt #: 185 total cpu time spent up to now is 114.1 secs Computing kpt #: 186 total cpu time spent up to now is 114.5 secs Computing kpt #: 187 total cpu time spent up to now is 115.0 secs Computing kpt #: 188 total cpu time spent up to now is 115.4 secs Computing kpt #: 189 total cpu time spent up to now is 115.9 secs Computing kpt #: 190 total cpu time spent up to now is 116.3 secs Computing kpt #: 191 total cpu time spent up to now is 116.8 secs Computing kpt #: 192 total cpu time spent up to now is 117.3 secs Computing kpt #: 193 total cpu time spent up to now is 117.7 secs Computing kpt #: 194 total cpu time spent up to now is 118.3 secs Computing kpt #: 195 total cpu time spent up to now is 118.9 secs Computing kpt #: 196 total cpu time spent up to now is 119.5 secs Computing kpt #: 197 total cpu time spent up to now is 120.2 secs Computing kpt #: 198 total cpu time spent up to now is 120.8 secs Computing kpt #: 199 total cpu time spent up to now is 121.5 secs Computing kpt #: 200 total cpu time spent up to now is 122.3 secs Computing kpt #: 201 total cpu time spent up to now is 123.1 secs Computing kpt #: 202 total cpu time spent up to now is 124.3 secs Computing kpt #: 203 total cpu time spent up to now is 125.2 secs Computing kpt #: 204 total cpu time spent up to now is 125.7 secs Computing kpt #: 205 total cpu time spent up to now is 126.1 secs Computing kpt #: 206 total cpu time spent up to now is 126.6 secs Computing kpt #: 207 total cpu time spent up to now is 127.1 secs Computing kpt #: 208 total cpu time spent up to now is 127.7 secs Computing kpt #: 209 total cpu time spent up to now is 128.2 secs Computing kpt #: 210 total cpu time spent up to now is 128.7 secs Computing kpt #: 211 total cpu time spent up to now is 129.2 secs Computing kpt #: 212 total cpu time spent up to now is 129.6 secs Computing kpt #: 213 total cpu time spent up to now is 130.1 secs Computing kpt #: 214 total cpu time spent up to now is 130.6 secs Computing kpt #: 215 total cpu time spent up to now is 131.0 secs Computing kpt #: 216 total cpu time spent up to now is 131.5 secs Computing kpt #: 217 total cpu time spent up to now is 131.9 secs Computing kpt #: 218 total cpu time spent up to now is 132.4 secs Computing kpt #: 219 total cpu time spent up to now is 132.9 secs Computing kpt #: 220 total cpu time spent up to now is 133.3 secs Computing kpt #: 221 total cpu time spent up to now is 133.8 secs Computing kpt #: 222 total cpu time spent up to now is 134.3 secs Computing kpt #: 223 total cpu time spent up to now is 134.8 secs Computing kpt #: 224 total cpu time spent up to now is 135.3 secs Computing kpt #: 225 total cpu time spent up to now is 135.8 secs Computing kpt #: 226 total cpu time spent up to now is 136.4 secs Computing kpt #: 227 total cpu time spent up to now is 136.9 secs Computing kpt #: 228 total cpu time spent up to now is 137.4 secs ethr = 3.13E-08, avg # of iterations = 31.3 total cpu time spent up to now is 137.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4897 PWs) bands (ev): -5.1805 -5.1805 -0.7768 -0.7768 -0.5211 -0.5211 -0.5174 -0.5174 -0.5173 -0.5173 1.0929 1.0929 1.0997 1.0997 1.0998 1.0998 2.5498 2.5498 2.5498 2.5498 3.4792 3.4792 3.4898 3.4898 3.4898 3.4898 6.1112 6.1112 6.1112 6.1112 6.6258 6.6258 9.1679 9.1679 9.1814 9.1814 9.1814 9.1814 11.1966 11.1966 k = 0.0104-0.0074 0.0128 ( 4897 PWs) bands (ev): -5.1792 -5.1792 -0.7860 -0.7860 -0.5268 -0.5268 -0.5183 -0.5183 -0.5133 -0.5133 1.0923 1.0923 1.0989 1.0989 1.1079 1.1079 2.5446 2.5446 2.5548 2.5548 3.4843 3.4843 3.4942 3.4942 3.4985 3.4985 6.1009 6.1009 6.1116 6.1116 6.6203 6.6203 9.1717 9.1717 9.1825 9.1825 9.1959 9.1959 11.1821 11.1821 k = 0.0208-0.0147 0.0255 ( 4901 PWs) bands (ev): -5.1752 -5.1752 -0.8115 -0.8115 -0.5495 -0.5495 -0.5175 -0.5175 -0.5007 -0.5007 1.0830 1.0830 1.0999 1.0999 1.1357 1.1357 2.5298 2.5298 2.5698 2.5698 3.4923 3.4923 3.5124 3.5124 3.5260 3.5260 6.0691 6.0691 6.1127 6.1127 6.6061 6.6061 9.1759 9.1759 9.1858 9.1858 9.2449 9.2449 11.1273 11.1274 k = 0.0312-0.0221 0.0383 ( 4885 PWs) bands (ev): -5.1686 -5.1686 -0.8490 -0.8490 -0.5861 -0.5861 -0.5162 -0.5162 -0.4842 -0.4842 1.0662 1.0662 1.1024 1.1024 1.1812 1.1812 2.5074 2.5074 2.5947 2.5947 3.5018 3.5018 3.5442 3.5442 3.5714 3.5714 6.0144 6.0144 6.1145 6.1145 6.5878 6.5878 9.1809 9.1809 9.1918 9.1918 9.3242 9.3242 11.0398 11.0398 k = 0.0417-0.0295 0.0510 ( 4877 PWs) bands (ev): -5.1593 -5.1593 -0.8948 -0.8948 -0.6341 -0.6341 -0.5146 -0.5146 -0.4674 -0.4674 1.0437 1.0437 1.1061 1.1061 1.2417 1.2417 2.4798 2.4798 2.6292 2.6292 3.5146 3.5146 3.5879 3.5879 3.6315 3.6315 5.9361 5.9361 6.1169 6.1169 6.5708 6.5708 9.1869 9.1869 9.2005 9.2005 9.4282 9.4282 10.9270 10.9270 k = 0.0521-0.0368 0.0638 ( 4869 PWs) bands (ev): -5.1473 -5.1473 -0.9465 -0.9465 -0.6914 -0.6914 -0.5127 -0.5127 -0.4526 -0.4526 1.0163 1.0163 1.1107 1.1107 1.3150 1.3150 2.4495 2.4495 2.6730 2.6730 3.5309 3.5309 3.6426 3.6426 3.7038 3.7038 5.8357 5.8357 6.1200 6.1200 6.5583 6.5583 9.1939 9.1939 9.2122 9.2122 9.5512 9.5512 10.7951 10.7951 k = 0.0625-0.0442 0.0765 ( 4881 PWs) bands (ev): -5.1327 -5.1327 -1.0024 -1.0024 -0.7559 -0.7559 -0.5108 -0.5108 -0.4409 -0.4409 0.9853 0.9853 1.1161 1.1161 1.3987 1.3987 2.4185 2.4185 2.7258 2.7258 3.5510 3.5510 3.7071 3.7071 3.7861 3.7861 5.7167 5.7167 6.1236 6.1236 6.5515 6.5515 9.2019 9.2019 9.2267 9.2267 9.6879 9.6879 10.6495 10.6495 k = 0.0729-0.0516 0.0893 ( 4873 PWs) bands (ev): -5.1155 -5.1155 -1.0615 -1.0615 -0.8256 -0.8256 -0.5091 -0.5091 -0.4331 -0.4331 0.9518 0.9518 1.1222 1.1222 1.4909 1.4909 2.3885 2.3885 2.7871 2.7871 3.5748 3.5748 3.7805 3.7805 3.8765 3.8765 5.5830 5.5830 6.1276 6.1276 6.5501 6.5501 9.2106 9.2106 9.2438 9.2438 9.8332 9.8332 10.4942 10.4942 k = 0.0833-0.0589 0.1021 ( 4877 PWs) bands (ev): -5.0956 -5.0956 -1.1230 -1.1230 -0.8990 -0.8990 -0.5078 -0.5078 -0.4295 -0.4295 0.9170 0.9170 1.1289 1.1289 1.5900 1.5900 2.3607 2.3607 2.8566 2.8566 3.6027 3.6027 3.8618 3.8618 3.9737 3.9737 5.4386 5.4386 6.1320 6.1320 6.5533 6.5533 9.2200 9.2200 9.2633 9.2633 9.9822 9.9822 10.3325 10.3325 k = 0.0938-0.0663 0.1148 ( 4877 PWs) bands (ev): -5.0731 -5.0731 -1.1862 -1.1862 -0.9750 -0.9750 -0.5073 -0.5073 -0.4301 -0.4301 0.8820 0.8820 1.1359 1.1359 1.6946 1.6946 2.3360 2.3360 2.9335 2.9335 3.6346 3.6346 3.9500 3.9500 4.0766 4.0766 5.2866 5.2866 6.1367 6.1367 6.5604 6.5604 9.2296 9.2296 9.2848 9.2848 10.1301 10.1301 10.1671 10.1671 k = 0.1042-0.0737 0.1276 ( 4877 PWs) bands (ev): -5.0480 -5.0480 -1.2507 -1.2507 -1.0526 -1.0526 -0.5080 -0.5080 -0.4351 -0.4351 0.8480 0.8480 1.1429 1.1429 1.8034 1.8034 2.3151 2.3151 3.0176 3.0176 3.6708 3.6708 4.0440 4.0440 4.1845 4.1845 5.1299 5.1299 6.1414 6.1414 6.5708 6.5708 9.2392 9.2392 9.3077 9.3077 10.0003 10.0003 10.2721 10.2721 k = 0.1146-0.0810 0.1403 ( 4869 PWs) bands (ev): -5.0202 -5.0202 -1.3160 -1.3160 -1.1309 -1.1309 -0.5103 -0.5103 -0.4441 -0.4441 0.8160 0.8160 1.1498 1.1498 1.9155 1.9155 2.2984 2.2984 3.1082 3.1082 3.7115 3.7115 4.1431 4.1431 4.2966 4.2966 4.9706 4.9706 6.1460 6.1460 6.5841 6.5841 9.2483 9.2483 9.3300 9.3300 9.8358 9.8358 10.4026 10.4026 k = 0.1250-0.0884 0.1531 ( 4873 PWs) bands (ev): -4.9898 -4.9898 -1.3818 -1.3818 -1.2095 -1.2095 -0.5144 -0.5144 -0.4570 -0.4570 0.7870 0.7870 1.1560 1.1560 2.0301 2.0301 2.2863 2.2863 3.2048 3.2048 3.7568 3.7568 4.2464 4.2464 4.4123 4.4123 4.8104 4.8104 6.1504 6.1504 6.6000 6.6000 9.2561 9.2561 9.3457 9.3457 9.6807 9.6807 10.5161 10.5161 k = 0.1354-0.0958 0.1659 ( 4873 PWs) bands (ev): -4.9569 -4.9569 -1.4477 -1.4477 -1.2878 -1.2878 -0.5209 -0.5209 -0.4736 -0.4736 0.7619 0.7619 1.1613 1.1613 2.1462 2.1462 2.2788 2.2788 3.3068 3.3068 3.8071 3.8071 4.3529 4.3529 4.5312 4.5312 4.6509 4.6509 6.1544 6.1544 6.6182 6.6182 9.2619 9.2619 9.3310 9.3310 9.5598 9.5598 10.4553 10.4553 k = 0.1458-0.1031 0.1786 ( 4873 PWs) bands (ev): -4.9213 -4.9213 -1.5135 -1.5135 -1.3654 -1.3654 -0.5301 -0.5301 -0.4935 -0.4935 0.7414 0.7414 1.1650 1.1650 2.2629 2.2629 2.2766 2.2766 3.4138 3.4138 3.8626 3.8626 4.4616 4.4616 4.4938 4.4938 4.6527 4.6527 6.1577 6.1577 6.6385 6.6385 9.2400 9.2400 9.2649 9.2649 9.5198 9.5198 10.3516 10.3516 k = 0.1562-0.1105 0.1914 ( 4873 PWs) bands (ev): -4.8832 -4.8832 -1.5789 -1.5789 -1.4421 -1.4421 -0.5422 -0.5422 -0.5164 -0.5164 0.7263 0.7263 1.1666 1.1666 2.2782 2.2782 2.3808 2.3808 3.5251 3.5251 3.9236 3.9236 4.3395 4.3395 4.5723 4.5723 4.7766 4.7766 6.1601 6.1601 6.6608 6.6608 9.0995 9.0995 9.2637 9.2637 9.5355 9.5355 10.2433 10.2433 k = 0.1667-0.1179 0.2041 ( 4865 PWs) bands (ev): -4.8424 -4.8424 -1.6437 -1.6437 -1.5176 -1.5176 -0.5575 -0.5575 -0.5419 -0.5419 0.7170 0.7170 1.1654 1.1654 2.2851 2.2851 2.4977 2.4977 3.6403 3.6403 3.9904 3.9904 4.1902 4.1902 4.6832 4.6832 4.9023 4.9023 6.1614 6.1614 6.6850 6.6850 8.9475 8.9475 9.2574 9.2574 9.5694 9.5694 10.1310 10.1310 k = 0.1771-0.1252 0.2169 ( 4873 PWs) bands (ev): -4.7992 -4.7992 -1.7077 -1.7077 -1.5917 -1.5917 -0.5759 -0.5759 -0.5697 -0.5697 0.7137 0.7137 1.1605 1.1605 2.2967 2.2967 2.6136 2.6136 3.7588 3.7588 4.0446 4.0446 4.0656 4.0656 4.7936 4.7936 5.0295 5.0295 6.1613 6.1613 6.7110 6.7110 8.7956 8.7956 9.2447 9.2447 9.6109 9.6109 10.0156 10.0156 k = 0.1875-0.1326 0.2296 ( 4873 PWs) bands (ev): -4.7534 -4.7534 -1.7707 -1.7707 -1.6642 -1.6642 -0.5994 -0.5994 -0.5974 -0.5974 0.7168 0.7168 1.1511 1.1511 2.3129 2.3129 2.7280 2.7280 3.8797 3.8797 3.9102 3.9102 4.1432 4.1432 4.9021 4.9021 5.1579 5.1579 6.1596 6.1596 6.7386 6.7386 8.6478 8.6478 9.2245 9.2245 9.6574 9.6574 9.8979 9.8979 k = 0.1979-0.1399 0.2424 ( 4881 PWs) bands (ev): -4.7051 -4.7051 -1.8326 -1.8326 -1.7350 -1.7350 -0.6307 -0.6307 -0.6219 -0.6219 0.7261 0.7261 1.1362 1.1362 2.3334 2.3334 2.8403 2.8403 3.7820 3.7820 4.0032 4.0032 4.2292 4.2292 5.0073 5.0073 5.2871 5.2871 6.1558 6.1558 6.7678 6.7678 8.5068 8.5068 9.1960 9.1960 9.7076 9.7076 9.7789 9.7789 k = 0.2083-0.1473 0.2552 ( 4877 PWs) bands (ev): -4.6543 -4.6543 -1.8932 -1.8932 -1.8039 -1.8039 -0.6634 -0.6634 -0.6489 -0.6489 0.7416 0.7416 1.1146 1.1146 2.3583 2.3583 2.9502 2.9502 3.6638 3.6638 4.1279 4.1279 4.3221 4.3221 5.1075 5.1075 5.4166 5.4166 6.1498 6.1498 6.7985 6.7985 8.3746 8.3746 9.1587 9.1587 9.6598 9.6598 9.7612 9.7612 k = 0.2188-0.1547 0.2679 ( 4885 PWs) bands (ev): -4.6011 -4.6011 -1.9525 -1.9525 -1.8710 -1.8710 -0.6969 -0.6969 -0.6783 -0.6783 0.7630 0.7630 1.0854 1.0854 2.3872 2.3872 3.0574 3.0574 3.5566 3.5566 4.2534 4.2534 4.4218 4.4218 5.2004 5.2004 5.5460 5.5460 6.1412 6.1412 6.8307 6.8307 8.2535 8.2535 9.1126 9.1126 9.5418 9.5418 9.8178 9.8178 k = 0.2292-0.1620 0.2807 ( 4877 PWs) bands (ev): -4.5454 -4.5454 -2.0102 -2.0102 -1.9360 -1.9360 -0.7311 -0.7311 -0.7095 -0.7095 0.7901 0.7901 1.0476 1.0476 2.4201 2.4201 3.1617 3.1617 3.4615 3.4615 4.3788 4.3788 4.5283 4.5283 5.2837 5.2837 5.6750 5.6750 6.1297 6.1297 6.8642 6.8642 8.1460 8.1460 9.0583 9.0583 9.4262 9.4262 9.8773 9.8773 k = 0.2396-0.1694 0.2934 ( 4869 PWs) bands (ev): -4.4873 -4.4873 -2.0663 -2.0663 -1.9989 -1.9989 -0.7658 -0.7658 -0.7421 -0.7421 0.8224 0.8224 1.0004 1.0004 2.4568 2.4568 3.2630 3.2630 3.3794 3.3794 4.5032 4.5032 4.6414 4.6414 5.3547 5.3547 5.8030 5.8030 6.1151 6.1151 6.8989 6.8989 8.0549 8.0549 8.9964 8.9964 9.3141 9.3141 9.9395 9.9395 k = 0.2500-0.1768 0.3062 ( 4897 PWs) bands (ev): -4.4268 -4.4268 -2.1207 -2.1207 -2.0596 -2.0596 -0.8005 -0.8005 -0.7759 -0.7759 0.8596 0.8596 0.9433 0.9433 2.4972 2.4972 3.3108 3.3108 3.3616 3.3616 4.6258 4.6258 4.7607 4.7607 5.4103 5.4103 5.9295 5.9295 6.0970 6.0970 6.9348 6.9348 7.9831 7.9831 8.9277 8.9277 9.2071 9.2071 10.0043 10.0043 k = 0.2604-0.1841 0.3189 ( 4857 PWs) bands (ev): -4.3641 -4.3641 -2.1734 -2.1734 -2.1181 -2.1181 -0.8352 -0.8352 -0.8102 -0.8102 0.8756 0.8756 0.9020 0.9020 2.5409 2.5409 3.2563 3.2563 3.4573 3.4573 4.7453 4.7453 4.8859 4.8859 5.4478 5.4478 6.0529 6.0529 6.0765 6.0765 6.9716 6.9716 7.9333 7.9333 8.8532 8.8532 9.1066 9.1066 10.0714 10.0714 k = 0.2708-0.1915 0.3317 ( 4853 PWs) bands (ev): -4.2990 -4.2990 -2.2242 -2.2242 -2.1744 -2.1744 -0.8696 -0.8696 -0.8449 -0.8449 0.7989 0.7989 0.9479 0.9479 2.5880 2.5880 3.2155 3.2155 3.5505 3.5505 4.8605 4.8605 5.0163 5.0163 5.4651 5.4651 6.0488 6.0488 6.1770 6.1770 7.0094 7.0094 7.9076 7.9076 8.7738 8.7738 9.0142 9.0142 10.1407 10.1407 k = 0.2812-0.1989 0.3445 ( 4849 PWs) bands (ev): -4.2317 -4.2317 -2.2731 -2.2731 -2.2284 -2.2284 -0.9035 -0.9035 -0.8795 -0.8795 0.7128 0.7128 0.9980 0.9980 2.6382 2.6382 3.1878 3.1878 3.6414 3.6414 4.9698 4.9698 5.1514 5.1514 5.4610 5.4610 6.0190 6.0190 6.2963 6.2963 7.0480 7.0480 7.9070 7.9070 8.6903 8.6903 8.9316 8.9316 10.1712 10.1712 k = 0.2917-0.2062 0.3572 ( 4849 PWs) bands (ev): -4.1623 -4.1623 -2.3200 -2.3200 -2.2801 -2.2801 -0.9367 -0.9367 -0.9139 -0.9139 0.6184 0.6184 1.0518 1.0518 2.6914 2.6914 3.1724 3.1724 3.7303 3.7303 5.0717 5.0717 5.2905 5.2905 5.4359 5.4359 5.9849 5.9849 6.4124 6.4124 7.0871 7.0871 7.9312 7.9312 8.6033 8.6033 8.8605 8.8605 10.1261 10.1261 k = 0.3021-0.2136 0.3700 ( 4849 PWs) bands (ev): -4.0907 -4.0907 -2.3649 -2.3649 -2.3293 -2.3293 -0.9691 -0.9691 -0.9476 -0.9476 0.5168 0.5168 1.1089 1.1089 2.7473 2.7473 3.1684 3.1684 3.8174 3.8174 5.1643 5.1643 5.3913 5.3913 5.4330 5.4330 5.9466 5.9466 6.5247 6.5247 7.1267 7.1267 7.9785 7.9785 8.5137 8.5137 8.8027 8.8027 10.0865 10.0865 k = 0.3125-0.2210 0.3827 ( 4845 PWs) bands (ev): -4.0172 -4.0172 -2.4078 -2.4078 -2.3762 -2.3762 -1.0005 -1.0005 -0.9806 -0.9806 0.4092 0.4092 1.1692 1.1692 2.8059 2.8059 3.1744 3.1744 3.9029 3.9029 5.2458 5.2458 5.3297 5.3297 5.5781 5.5781 5.9040 5.9040 6.6329 6.6329 7.1666 7.1666 8.0463 8.0463 8.4220 8.4220 8.7600 8.7600 10.0535 10.0535 k = 0.3229-0.2283 0.3955 ( 4845 PWs) bands (ev): -3.9418 -3.9418 -2.4485 -2.4485 -2.4207 -2.4207 -1.0308 -1.0308 -1.0126 -1.0126 0.2968 0.2968 1.2323 1.2323 2.8670 2.8670 3.1896 3.1896 3.9871 3.9871 5.2541 5.2541 5.3145 5.3145 5.7250 5.7250 5.8574 5.8574 6.7368 6.7368 7.2067 7.2067 8.1317 8.1317 8.3288 8.3288 8.7339 8.7339 10.0271 10.0271 k = 0.3333-0.2357 0.4082 ( 4845 PWs) bands (ev): -3.8646 -3.8646 -2.4871 -2.4871 -2.4627 -2.4627 -1.0599 -1.0599 -1.0434 -1.0434 0.1806 0.1806 1.2980 1.2980 2.9303 2.9303 3.2126 3.2126 4.0699 4.0699 5.1673 5.1673 5.3688 5.3688 5.8061 5.8061 5.8737 5.8737 6.8362 6.8362 7.2466 7.2466 8.2313 8.2313 8.2351 8.2351 8.7257 8.7257 10.0076 10.0076 k = 0.3438-0.2431 0.4210 ( 4833 PWs) bands (ev): -3.7858 -3.7858 -2.5235 -2.5235 -2.5023 -2.5023 -1.0877 -1.0877 -1.0729 -1.0729 0.0619 0.0619 1.3659 1.3659 2.9957 2.9957 3.2425 3.2425 4.1515 4.1515 5.0723 5.0723 5.4078 5.4078 5.7521 5.7521 6.0218 6.0218 6.9310 6.9310 7.2862 7.2862 8.1408 8.1408 8.3430 8.3430 8.7361 8.7361 9.9951 9.9951 k = 0.3542-0.2504 0.4338 ( 4841 PWs) bands (ev): -3.7055 -3.7055 -2.5576 -2.5576 -2.5394 -2.5394 -1.1140 -1.1140 -1.1009 -1.1009 -0.0585 -0.0585 1.4359 1.4359 3.0630 3.0630 3.2783 3.2783 4.2317 4.2317 4.9712 4.9712 5.4308 5.4308 5.6946 5.6946 6.1694 6.1694 7.0211 7.0211 7.3253 7.3253 8.0471 8.0471 8.4638 8.4638 8.7653 8.7653 9.9895 9.9895 k = 0.3646-0.2578 0.4465 ( 4829 PWs) bands (ev): -3.6241 -3.6241 -2.5896 -2.5896 -2.5739 -2.5739 -1.1389 -1.1389 -1.1274 -1.1274 -0.1796 -0.1796 1.5074 1.5074 3.1318 3.1318 3.3190 3.3190 4.3105 4.3105 4.8662 4.8662 5.4383 5.4383 5.6341 5.6341 6.3154 6.3154 7.1063 7.1063 7.3636 7.3636 7.9548 7.9548 8.5919 8.5919 8.8130 8.8130 9.9906 9.9906 k = 0.3750-0.2652 0.4593 ( 4841 PWs) bands (ev): -3.5417 -3.5417 -2.6192 -2.6192 -2.6060 -2.6060 -1.1621 -1.1621 -1.1523 -1.1523 -0.3004 -0.3004 1.5802 1.5802 3.2018 3.2018 3.3640 3.3640 4.3877 4.3877 4.7591 4.7591 5.4310 5.4310 5.5713 5.5713 6.4584 6.4584 7.1863 7.1863 7.4009 7.4009 7.8647 7.8647 8.7254 8.7254 8.8782 8.8782 9.9983 9.9983 k = 0.3854-0.2725 0.4720 ( 4842 PWs) bands (ev): -3.4588 -3.4588 -2.6466 -2.6466 -2.6356 -2.6356 -1.1838 -1.1838 -1.1754 -1.1754 -0.4202 -0.4202 1.6538 1.6538 3.2728 3.2728 3.4122 3.4122 4.4630 4.4630 4.6513 4.6513 5.4106 5.4106 5.5067 5.5067 6.5970 6.5970 7.2607 7.2607 7.4368 7.4368 7.7780 7.7780 8.8630 8.8630 8.9598 8.9598 10.0122 10.0122 k = 0.3958-0.2799 0.4848 ( 4846 PWs) bands (ev): -3.3757 -3.3757 -2.6716 -2.6716 -2.6626 -2.6626 -1.2037 -1.2037 -1.1967 -1.1967 -0.5380 -0.5380 1.7277 1.7277 3.3442 3.3442 3.4629 3.4629 4.5360 4.5360 4.5443 4.5443 5.3789 5.3789 5.4411 5.4411 6.7291 6.7291 7.3291 7.3291 7.4711 7.4711 7.6962 7.6962 9.0034 9.0034 9.0562 9.0562 10.0320 10.0320 k = 0.4062-0.2873 0.4976 ( 4858 PWs) bands (ev): -3.2931 -3.2931 -2.6943 -2.6943 -2.6870 -2.6870 -1.2219 -1.2219 -1.2162 -1.2162 -0.6530 -0.6530 1.8013 1.8013 3.4155 3.4155 3.5154 3.5154 4.4393 4.4393 4.6062 4.6062 5.3380 5.3380 5.3751 5.3751 6.8519 6.8519 7.3912 7.3912 7.5034 7.5034 7.6219 7.6219 9.1457 9.1457 9.1657 9.1657 10.0574 10.0574 k = 0.4167-0.2946 0.5103 ( 4858 PWs) bands (ev): -3.2117 -3.2117 -2.7147 -2.7147 -2.7090 -2.7090 -1.2383 -1.2383 -1.2337 -1.2337 -0.7640 -0.7640 1.8736 1.8736 3.4860 3.4860 3.5685 3.5685 4.3378 4.3378 4.6730 4.6730 5.2900 5.2900 5.3099 5.3099 6.9611 6.9611 7.4462 7.4462 7.5320 7.5320 7.5605 7.5605 9.2860 9.2860 9.2897 9.2897 10.0881 10.0881 k = 0.4271-0.3020 0.5231 ( 4862 PWs) bands (ev): -3.1325 -3.1325 -2.7327 -2.7327 -2.7283 -2.7283 -1.2528 -1.2528 -1.2493 -1.2493 -0.8699 -0.8699 1.9438 1.9438 3.5549 3.5549 3.6214 3.6214 4.2412 4.2412 4.7356 4.7356 5.2370 5.2370 5.2470 5.2470 7.0491 7.0491 7.4902 7.4902 7.5159 7.5159 7.5635 7.5635 9.4173 9.4173 9.4327 9.4327 10.1236 10.1236 k = 0.4375-0.3094 0.5358 ( 4862 PWs) bands (ev): -3.0567 -3.0567 -2.7483 -2.7483 -2.7451 -2.7451 -1.2655 -1.2655 -1.2628 -1.2628 -0.9691 -0.9691 2.0106 2.0106 3.6210 3.6210 3.6728 3.6728 4.1509 4.1509 4.7931 4.7931 5.1806 5.1806 5.1884 5.1884 7.1056 7.1056 7.4900 7.4900 7.5402 7.5402 7.5883 7.5883 9.5563 9.5563 9.5757 9.5757 10.1634 10.1634 k = 0.4479-0.3167 0.5486 ( 4858 PWs) bands (ev): -2.9860 -2.9860 -2.7615 -2.7615 -2.7593 -2.7593 -1.2763 -1.2763 -1.2743 -1.2743 -1.0599 -1.0599 2.0725 2.0725 3.6828 3.6828 3.7213 3.7213 4.0688 4.0688 4.8445 4.8445 5.1250 5.1250 5.1337 5.1337 7.1247 7.1247 7.5050 7.5050 7.5743 7.5743 7.6109 7.6109 9.7017 9.7017 9.7176 9.7176 10.2072 10.2072 k = 0.4583-0.3241 0.5613 ( 4878 PWs) bands (ev): -2.9224 -2.9224 -2.7724 -2.7724 -2.7709 -2.7709 -1.2852 -1.2852 -1.2837 -1.2837 -1.1401 -1.1401 2.1277 2.1277 3.7384 3.7384 3.7654 3.7654 3.9969 3.9969 4.8888 4.8888 5.0745 5.0745 5.0834 5.0834 7.1165 7.1165 7.5405 7.5405 7.6028 7.6028 7.6305 7.6305 9.8518 9.8518 9.8580 9.8580 10.2545 10.2545 k = 0.4688-0.3315 0.5741 ( 4874 PWs) bands (ev): -2.8684 -2.8684 -2.7808 -2.7808 -2.7800 -2.7800 -1.2922 -1.2922 -1.2910 -1.2910 -1.2071 -1.2071 2.1740 2.1740 3.7855 3.7855 3.8031 3.8031 3.9375 3.9375 4.9247 4.9247 5.0315 5.0315 5.0398 5.0398 7.0974 7.0974 7.5791 7.5791 7.6264 7.6264 7.6468 7.6468 9.9953 9.9953 10.0059 10.0059 10.3047 10.3047 k = 0.4792-0.3388 0.5869 ( 4874 PWs) bands (ev): -2.8270 -2.8270 -2.7868 -2.7868 -2.7864 -2.7864 -1.2972 -1.2972 -1.2962 -1.2962 -1.2579 -1.2579 2.2092 2.2092 3.8209 3.8209 3.8328 3.8328 3.8930 3.8930 4.9510 4.9510 4.9984 4.9984 5.0061 5.0061 7.0785 7.0785 7.6079 7.6079 7.6471 7.6471 7.6590 7.6590 10.1296 10.1296 10.1611 10.1611 10.3572 10.3572 k = 0.4896-0.3462 0.5996 ( 4874 PWs) bands (ev): -2.8007 -2.8007 -2.7905 -2.7905 -2.7903 -2.7903 -1.3003 -1.3003 -1.2993 -1.2993 -1.2898 -1.2898 2.2313 2.2313 3.8414 3.8414 3.8526 3.8526 3.8664 3.8664 4.9665 4.9665 4.9772 4.9772 4.9855 4.9855 7.0655 7.0655 7.6232 7.6232 7.6631 7.6631 7.6667 7.6667 10.2575 10.2575 10.3158 10.3158 10.4103 10.4103 k = 0.5000-0.3536 0.6124 ( 4874 PWs) bands (ev): -2.7919 -2.7919 -2.7915 -2.7915 -2.7915 -2.7915 -1.3018 -1.3018 -1.3003 -1.3003 -1.3003 -1.3003 2.2389 2.2389 3.8458 3.8458 3.8597 3.8597 3.8597 3.8597 4.9699 4.9699 4.9699 4.9699 4.9802 4.9802 7.0609 7.0609 7.6277 7.6277 7.6692 7.6692 7.6693 7.6693 10.3450 10.3450 10.4369 10.4369 10.4529 10.4529 k = 0.5000-0.3536 0.6124 ( 4874 PWs) bands (ev): -2.7919 -2.7919 -2.7915 -2.7915 -2.7915 -2.7915 -1.3018 -1.3018 -1.3003 -1.3003 -1.3003 -1.3003 2.2389 2.2389 3.8458 3.8458 3.8597 3.8597 3.8597 3.8597 4.9699 4.9699 4.9699 4.9699 4.9802 4.9802 7.0609 7.0609 7.6277 7.6277 7.6692 7.6692 7.6693 7.6693 10.3450 10.3450 10.4369 10.4369 10.4529 10.4529 k = 0.4853-0.3432 0.6124 ( 4874 PWs) bands (ev): -2.7957 -2.7957 -2.7954 -2.7954 -2.7904 -2.7904 -1.2999 -1.2999 -1.2952 -1.2952 -1.2943 -1.2943 2.2314 2.2314 3.8430 3.8430 3.8565 3.8565 3.8609 3.8609 4.9708 4.9708 4.9741 4.9741 4.9843 4.9843 7.0655 7.0655 7.6233 7.6233 7.6636 7.6636 7.6661 7.6661 10.2432 10.2432 10.3537 10.3537 10.4042 10.4042 k = 0.4706-0.3328 0.6124 ( 4874 PWs) bands (ev): -2.8071 -2.8071 -2.8069 -2.8069 -2.7866 -2.7866 -1.2969 -1.2969 -1.2776 -1.2776 -1.2765 -1.2765 2.2090 2.2090 3.8254 3.8254 3.8562 3.8562 3.8647 3.8647 4.9733 4.9733 4.9796 4.9796 5.0034 5.0034 7.0784 7.0784 7.6094 7.6094 7.6479 7.6479 7.6570 7.6570 10.0857 10.0857 10.2408 10.2408 10.3594 10.3594 k = 0.4559-0.3224 0.6124 ( 4874 PWs) bands (ev): -2.8257 -2.8257 -2.8253 -2.8253 -2.7804 -2.7804 -1.2921 -1.2921 -1.2488 -1.2488 -1.2475 -1.2475 2.1729 2.1729 3.7920 3.7920 3.8599 3.8599 3.8716 3.8716 4.9769 4.9769 4.9852 4.9852 5.0376 5.0376 7.0969 7.0969 7.5852 7.5852 7.6256 7.6256 7.6422 7.6422 9.9246 9.9246 10.1292 10.1292 10.3131 10.3131 k = 0.4412-0.3120 0.6124 ( 4884 PWs) bands (ev): -2.8505 -2.8505 -2.8499 -2.8499 -2.7717 -2.7717 -1.2854 -1.2854 -1.2097 -1.2097 -1.2082 -1.2082 2.1244 2.1244 3.7461 3.7461 3.8654 3.8654 3.8818 3.8818 4.9813 4.9813 4.9924 4.9924 5.0836 5.0836 7.1152 7.1152 7.5540 7.5540 7.5988 7.5988 7.6222 7.6222 9.7656 9.7656 10.0210 10.0210 10.2646 10.2646 k = 0.4265-0.3016 0.6124 ( 4872 PWs) bands (ev): -2.8804 -2.8804 -2.8796 -2.8796 -2.7604 -2.7604 -1.2768 -1.2768 -1.1615 -1.1615 -1.1595 -1.1595 2.0652 2.0652 3.6896 3.6896 3.8723 3.8723 3.8950 3.8950 4.9865 4.9865 5.0008 5.0008 5.1390 5.1390 7.1234 7.1234 7.5252 7.5252 7.5678 7.5678 7.5976 7.5976 9.6113 9.6113 9.9176 9.9176 10.2142 10.2142 k = 0.4118-0.2912 0.6124 ( 4858 PWs) bands (ev): -2.9146 -2.9146 -2.9135 -2.9135 -2.7467 -2.7467 -1.2664 -1.2664 -1.1052 -1.1052 -1.1026 -1.1026 1.9973 1.9973 3.6244 3.6244 3.8807 3.8807 3.9111 3.9111 4.9926 4.9926 5.0100 5.0100 5.2012 5.2012 7.1081 7.1081 7.5080 7.5080 7.5363 7.5363 7.5686 7.5686 9.4635 9.4635 9.8204 9.8204 10.1621 10.1621 k = 0.3971-0.2808 0.6124 ( 4852 PWs) bands (ev): -2.9520 -2.9520 -2.9507 -2.9507 -2.7306 -2.7306 -1.2542 -1.2542 -1.0418 -1.0418 -1.0388 -1.0388 1.9224 1.9224 3.5519 3.5519 3.8907 3.8907 3.9297 3.9297 4.9994 4.9994 5.0196 5.0196 5.2674 5.2674 7.0612 7.0612 7.4783 7.4783 7.5286 7.5286 7.5434 7.5434 9.3240 9.3240 9.7309 9.7309 10.1083 10.1083 k = 0.3824-0.2704 0.6124 ( 4856 PWs) bands (ev): -2.9917 -2.9917 -2.9902 -2.9902 -2.7119 -2.7119 -1.2404 -1.2404 -0.9724 -0.9724 -0.9690 -0.9690 1.8424 1.8424 3.4737 3.4737 3.9023 3.9023 3.9508 3.9508 5.0068 5.0068 5.0290 5.0290 5.3346 5.3346 6.9862 6.9862 7.4313 7.4313 7.4945 7.4945 7.5729 7.5729 9.1950 9.1950 9.6506 9.6506 10.0529 10.0529 k = 0.3676-0.2600 0.6124 ( 4846 PWs) bands (ev): -3.0330 -3.0330 -3.0312 -3.0312 -2.6908 -2.6908 -1.2250 -1.2250 -0.8978 -0.8978 -0.8943 -0.8943 1.7590 1.7590 3.3912 3.3912 3.9156 3.9156 3.9742 3.9742 5.0146 5.0146 5.0379 5.0379 5.3998 5.3998 6.8917 6.8917 7.3774 7.3774 7.4520 7.4520 7.6196 7.6196 9.0784 9.0784 9.5811 9.5811 9.9956 9.9956 k = 0.3529-0.2496 0.6124 ( 4856 PWs) bands (ev): -3.0751 -3.0751 -3.0732 -3.0732 -2.6673 -2.6673 -1.2081 -1.2081 -0.8189 -0.8189 -0.8156 -0.8156 1.6737 1.6737 3.3057 3.3057 3.9305 3.9305 3.9998 3.9998 5.0222 5.0222 5.0461 5.0461 5.4598 5.4598 6.7848 6.7848 7.3184 7.3184 7.4052 7.4052 7.6706 7.6706 8.9765 8.9765 9.5240 9.5240 9.9357 9.9357 k = 0.3382-0.2392 0.6124 ( 4846 PWs) bands (ev): -3.1176 -3.1176 -3.1155 -3.1155 -2.6413 -2.6413 -1.1899 -1.1899 -0.7365 -0.7365 -0.7339 -0.7339 1.5881 1.5881 3.2182 3.2182 3.9469 3.9469 4.0276 4.0276 5.0286 5.0286 5.0536 5.0536 5.5114 5.5114 6.6703 6.6703 7.2550 7.2550 7.3546 7.3546 7.7195 7.7195 8.8916 8.8916 9.4807 9.4807 9.8727 9.8727 k = 0.3235-0.2288 0.6124 ( 4838 PWs) bands (ev): -3.1600 -3.1600 -3.1578 -3.1578 -2.6130 -2.6130 -1.1706 -1.1706 -0.6515 -0.6515 -0.6500 -0.6500 1.5039 1.5039 3.1300 3.1300 3.9648 3.9648 4.0575 4.0575 5.0323 5.0323 5.0611 5.0611 5.5513 5.5513 6.5518 6.5518 7.1875 7.1875 7.3011 7.3011 7.7620 7.7620 8.8257 8.8257 9.4522 9.4522 9.8056 9.8056 k = 0.3088-0.2184 0.6124 ( 4844 PWs) bands (ev): -3.2019 -3.2019 -3.1996 -3.1996 -2.5822 -2.5822 -1.1504 -1.1504 -0.5663 -0.5663 -0.5633 -0.5633 1.4225 1.4225 3.0419 3.0419 3.9840 3.9840 4.0895 4.0895 5.0308 5.0308 5.0691 5.0691 5.5768 5.5768 6.4324 6.4324 7.1166 7.1166 7.2455 7.2455 7.7951 7.7951 8.7803 8.7803 9.4385 9.4385 9.7338 9.7338 k = 0.2941-0.2080 0.6124 ( 4844 PWs) bands (ev): -3.2430 -3.2430 -3.2406 -3.2406 -2.5491 -2.5491 -1.1295 -1.1295 -0.4823 -0.4823 -0.4745 -0.4745 1.3458 1.3458 2.9551 2.9551 4.0043 4.0043 4.1235 4.1235 5.0220 5.0220 5.0779 5.0779 5.5853 5.5853 6.3153 6.3153 7.0427 7.0427 7.1892 7.1892 7.8172 7.8172 8.7564 8.7564 9.4384 9.4384 9.6566 9.6566 k = 0.2794-0.1976 0.6124 ( 4830 PWs) bands (ev): -3.2830 -3.2830 -3.2806 -3.2806 -2.5136 -2.5136 -1.1084 -1.1084 -0.4003 -0.4003 -0.3849 -0.3849 1.2760 1.2760 2.8704 2.8704 4.0255 4.0255 4.1595 4.1595 5.0040 5.0040 5.0871 5.0871 5.5755 5.5755 6.2037 6.2037 6.9662 6.9662 7.1330 7.1330 7.8283 7.8283 8.7541 8.7541 9.4494 9.4494 9.5743 9.5743 k = 0.2647-0.1872 0.6124 ( 4836 PWs) bands (ev): -3.3218 -3.3218 -3.3194 -3.3194 -2.4758 -2.4758 -1.0874 -1.0874 -0.3222 -0.3222 -0.2954 -0.2954 1.2154 1.2154 2.7888 2.7888 4.0472 4.0472 4.1974 4.1974 4.9740 4.9740 5.0961 5.0961 5.5471 5.5471 6.1012 6.1012 6.8875 6.8875 7.0778 7.0778 7.8294 7.8294 8.7725 8.7725 9.4673 9.4673 9.4878 9.4878 k = 0.2500-0.1768 0.6124 ( 4838 PWs) bands (ev): -3.3591 -3.3591 -3.3567 -3.3567 -2.4357 -2.4357 -1.0670 -1.0670 -0.2501 -0.2501 -0.2069 -0.2069 1.1668 1.1668 2.7114 2.7114 4.0691 4.0691 4.2370 4.2370 4.9296 4.9296 5.1045 5.1045 5.5010 5.5010 6.0112 6.0112 6.8071 6.8071 7.0241 7.0241 7.8225 7.8225 8.8099 8.8099 9.3961 9.3961 9.4902 9.4902 k = 0.2353-0.1664 0.6124 ( 4836 PWs) bands (ev): -3.3948 -3.3948 -3.3924 -3.3924 -2.3934 -2.3934 -1.0479 -1.0479 -0.1865 -0.1865 -0.1203 -0.1203 1.1334 1.1334 2.6393 2.6393 4.0904 4.0904 4.2782 4.2782 4.8684 4.8684 5.1118 5.1118 5.4395 5.4395 5.9366 5.9366 6.7254 6.7254 6.9717 6.9717 7.8097 7.8097 8.8633 8.8633 9.3033 9.3033 9.5124 9.5124 k = 0.2206-0.1560 0.6124 ( 4840 PWs) bands (ev): -3.4287 -3.4287 -3.4264 -3.4264 -2.3488 -2.3488 -1.0309 -1.0309 -0.1336 -0.1336 -0.0368 -0.0368 1.1183 1.1183 2.5737 2.5737 4.1102 4.1102 4.3209 4.3209 4.7896 4.7896 5.1176 5.1176 5.3657 5.3657 5.8789 5.8789 6.6430 6.6430 6.9206 6.9206 7.7934 7.7934 8.9280 8.9280 9.2110 9.2110 9.5326 9.5326 k = 0.2059-0.1456 0.6124 ( 4846 PWs) bands (ev): -3.4608 -3.4608 -3.4586 -3.4586 -2.3021 -2.3021 -1.0168 -1.0168 -0.0930 -0.0930 0.0424 0.0424 1.1238 1.1238 2.5160 2.5160 4.1273 4.1273 4.3647 4.3647 4.6937 4.6937 5.1215 5.1215 5.2836 5.2836 5.8377 5.8377 6.5602 6.5602 6.8703 6.8703 7.7757 7.7757 8.9908 8.9908 9.1294 9.1294 9.5497 9.5497 k = 0.1912-0.1352 0.6124 ( 4846 PWs) bands (ev): -3.4910 -3.4910 -3.4889 -3.4889 -2.2533 -2.2533 -1.0068 -1.0068 -0.0645 -0.0645 0.1158 0.1158 1.1511 1.1511 2.4676 2.4676 4.1397 4.1397 4.4092 4.4092 4.5831 4.5831 5.1231 5.1231 5.1980 5.1980 5.8109 5.8109 6.4777 6.4777 6.8205 6.8205 7.7585 7.7585 8.9805 8.9805 9.1260 9.1260 9.5635 9.5635 k = 0.1765-0.1248 0.6124 ( 4854 PWs) bands (ev): -3.5192 -3.5192 -3.5171 -3.5171 -2.2024 -2.2024 -1.0021 -1.0021 -0.0464 -0.0464 0.1821 0.1821 1.1994 1.1994 2.4300 2.4300 4.1445 4.1445 4.4528 4.4528 4.4616 4.4616 5.1129 5.1129 5.1237 5.1237 5.7958 5.7958 6.3962 6.3962 6.7710 6.7710 7.7432 7.7432 8.8982 8.8982 9.1955 9.1955 9.5745 9.5745 k = 0.1618-0.1144 0.6124 ( 4842 PWs) bands (ev): -3.5453 -3.5453 -3.5434 -3.5434 -2.1495 -2.1495 -1.0037 -1.0037 -0.0355 -0.0355 0.2396 0.2396 1.2666 1.2666 2.4048 2.4048 4.1380 4.1380 4.3289 4.3289 4.4979 4.4979 5.0391 5.0391 5.1188 5.1188 5.7890 5.7890 6.3168 6.3168 6.7216 6.7216 7.7311 7.7311 8.8067 8.8067 9.2703 9.2703 9.5833 9.5833 k = 0.1471-0.1040 0.6124 ( 4838 PWs) bands (ev): -3.5692 -3.5692 -3.5675 -3.5675 -2.0948 -2.0948 -1.0128 -1.0128 -0.0281 -0.0281 0.2870 0.2870 1.3498 1.3498 2.3931 2.3931 4.1155 4.1155 4.1908 4.1908 4.5399 4.5399 4.9803 4.9803 5.1119 5.1119 5.7871 5.7871 6.2411 6.2411 6.6723 6.6723 7.7232 7.7232 8.7148 8.7148 9.3376 9.3376 9.5908 9.5908 k = 0.1324-0.0936 0.6124 ( 4834 PWs) bands (ev): -3.5910 -3.5910 -3.5894 -3.5894 -2.0382 -2.0382 -1.0299 -1.0299 -0.0207 -0.0207 0.3233 0.3233 1.4460 1.4460 2.3960 2.3960 4.0483 4.0483 4.0731 4.0731 4.5791 4.5791 4.9438 4.9438 5.1018 5.1018 5.7858 5.7858 6.1719 6.1719 6.6230 6.6230 7.7203 7.7203 8.6245 8.6245 9.3931 9.3931 9.5975 9.5975 k = 0.1176-0.0832 0.6124 ( 4838 PWs) bands (ev): -3.6106 -3.6106 -3.6091 -3.6091 -1.9799 -1.9799 -1.0554 -1.0554 -0.0106 -0.0106 0.3479 0.3479 1.5527 1.5527 2.4136 2.4136 3.9032 3.9032 4.0093 4.0093 4.6147 4.6147 4.9329 4.9329 5.0884 5.0884 5.7794 5.7794 6.1139 6.1139 6.5739 6.5739 7.7228 7.7228 8.5364 8.5364 9.4361 9.4361 9.6038 9.6038 k = 0.1029-0.0728 0.6124 ( 4854 PWs) bands (ev): -3.6279 -3.6279 -3.6266 -3.6266 -1.9201 -1.9201 -1.0890 -1.0890 0.0039 0.0039 0.3607 0.3607 1.6675 1.6675 2.4457 2.4457 3.7572 3.7572 3.9264 3.9264 4.6476 4.6476 4.9455 4.9455 5.0717 5.0717 5.7607 5.7607 6.0734 6.0734 6.5250 6.5250 7.7313 7.7313 8.4511 8.4511 9.4684 9.4684 9.6100 9.6100 k = 0.0882-0.0624 0.6124 ( 4846 PWs) bands (ev): -3.6430 -3.6430 -3.6419 -3.6419 -1.8588 -1.8588 -1.1301 -1.1301 0.0232 0.0232 0.3624 0.3624 1.7889 1.7889 2.4906 2.4906 3.6121 3.6121 3.8289 3.8289 4.6792 4.6792 4.9766 4.9766 5.0519 5.0519 5.7246 5.7246 6.0549 6.0549 6.4765 6.4765 7.7459 7.7459 8.3691 8.3691 9.4928 9.4928 9.6162 9.6162 k = 0.0735-0.0520 0.6124 ( 4848 PWs) bands (ev): -3.6558 -3.6558 -3.6548 -3.6548 -1.7962 -1.7962 -1.1775 -1.1775 0.0475 0.0475 0.3541 0.3541 1.9151 1.9151 2.5455 2.5455 3.4704 3.4704 3.7216 3.7216 4.7111 4.7111 5.0200 5.0200 5.0298 5.0298 5.6726 5.6726 6.0567 6.0567 6.4286 6.4286 7.7667 7.7667 8.2906 8.2906 9.5122 9.5122 9.6218 9.6218 k = 0.0588-0.0416 0.6124 ( 4848 PWs) bands (ev): -3.6662 -3.6662 -3.6655 -3.6655 -1.7326 -1.7326 -1.2303 -1.2303 0.0761 0.0761 0.3371 0.3371 2.0449 2.0449 2.6052 2.6052 3.3365 3.3365 3.6090 3.6090 4.7438 4.7438 5.0032 5.0032 5.0738 5.0738 5.6103 5.6103 6.0729 6.0729 6.3815 6.3815 7.7939 7.7939 8.2159 8.2159 9.5288 9.5288 9.6255 9.6255 k = 0.0441-0.0312 0.6124 ( 4840 PWs) bands (ev): -3.6743 -3.6743 -3.6738 -3.6738 -1.6682 -1.6682 -1.2873 -1.2873 0.1082 0.1082 0.3132 0.3132 2.1768 2.1768 2.6586 2.6586 3.2202 3.2202 3.4950 3.4950 4.7774 4.7774 4.9752 4.9752 5.1328 5.1328 5.5424 5.5424 6.0985 6.0985 6.3353 6.3353 7.8271 7.8271 8.1455 8.1455 9.5442 9.5442 9.6250 9.6250 k = 0.0294-0.0208 0.6124 ( 4832 PWs) bands (ev): -3.6801 -3.6801 -3.6797 -3.6797 -1.6033 -1.6033 -1.3474 -1.3474 0.1429 0.1429 0.2839 0.2839 2.3088 2.3088 2.6824 2.6824 3.1438 3.1438 3.3834 3.3834 4.8116 4.8116 4.9450 4.9450 5.1961 5.1961 5.4722 5.4722 6.1302 6.1302 6.2903 6.2903 7.8665 7.8665 8.0796 8.0796 9.5594 9.5594 9.6181 9.6181 k = 0.0147-0.0104 0.6124 ( 4842 PWs) bands (ev): -3.6836 -3.6836 -3.6834 -3.6834 -1.5383 -1.5383 -1.4098 -1.4098 0.1790 0.1790 0.2508 0.2508 2.4375 2.4375 2.6465 2.6465 3.1359 3.1359 3.2792 3.2792 4.8459 4.8459 4.9131 4.9131 5.2625 5.2625 5.4014 5.4014 6.1662 6.1662 6.2469 6.2469 7.9116 7.9116 8.0184 8.0184 9.5748 9.5748 9.6056 9.6056 k = 0.0000 0.0000 0.6124 ( 4842 PWs) bands (ev): -3.6846 -3.6846 -3.6846 -3.6846 -1.4736 -1.4736 -1.4736 -1.4736 0.2154 0.2154 0.2154 0.2154 2.5556 2.5556 2.5556 2.5556 3.1907 3.1907 3.1907 3.1907 4.8799 4.8799 4.8799 4.8799 5.3312 5.3312 5.3312 5.3312 6.2053 6.2053 6.2054 6.2054 7.9623 7.9623 7.9624 7.9624 9.5904 9.5904 9.5906 9.5906 k = 0.0000 0.0000 0.6124 ( 4842 PWs) bands (ev): -3.6846 -3.6846 -3.6846 -3.6846 -1.4736 -1.4736 -1.4736 -1.4736 0.2154 0.2154 0.2154 0.2154 2.5556 2.5556 2.5556 2.5556 3.1907 3.1907 3.1907 3.1907 4.8799 4.8799 4.8799 4.8799 5.3312 5.3312 5.3312 5.3312 6.2053 6.2053 6.2054 6.2054 7.9623 7.9623 7.9624 7.9624 9.5904 9.5904 9.5906 9.5906 k = 0.0000 0.0000 0.5944 ( 4854 PWs) bands (ev): -3.7690 -3.7690 -3.5981 -3.5981 -1.4769 -1.4769 -1.4681 -1.4681 0.1987 0.1987 0.2330 0.2330 2.4967 2.4967 2.6120 2.6120 3.1192 3.1192 3.2646 3.2646 4.8379 4.8379 4.8847 4.8847 5.3023 5.3023 5.3877 5.3877 6.1409 6.1409 6.2648 6.2648 7.8961 7.8961 8.0367 8.0367 9.4639 9.4639 9.7030 9.7031 k = 0.0000 0.0000 0.5764 ( 4854 PWs) bands (ev): -3.8513 -3.8513 -3.5094 -3.5094 -1.4779 -1.4779 -1.4605 -1.4605 0.1827 0.1827 0.2516 0.2516 2.4363 2.4363 2.6648 2.6648 3.0502 3.0502 3.3408 3.3408 4.7701 4.7701 4.8516 4.8516 5.3024 5.3024 5.4588 5.4588 6.0729 6.0729 6.3183 6.3183 7.8419 7.8419 8.1145 8.1145 9.3437 9.3437 9.6949 9.6949 k = 0.0000 0.0000 0.5583 ( 4846 PWs) bands (ev): -3.9312 -3.9312 -3.4187 -3.4187 -1.4768 -1.4768 -1.4506 -1.4506 0.1674 0.1674 0.2712 0.2712 2.3749 2.3749 2.7125 2.7125 2.9840 2.9840 3.4191 3.4191 4.6866 4.6866 4.7947 4.7947 5.3181 5.3181 5.5317 5.5317 6.0036 6.0036 6.3655 6.3655 7.8031 7.8031 8.1902 8.1902 9.2379 9.2379 9.6985 9.6985 k = 0.0000 0.0000 0.5403 ( 4842 PWs) bands (ev): -4.0089 -4.0089 -3.3260 -3.3260 -1.4734 -1.4734 -1.4385 -1.4385 0.1527 0.1527 0.2919 0.2919 2.3133 2.3133 2.7536 2.7536 2.9207 2.9207 3.4991 3.4991 4.5935 4.5935 4.7295 4.7295 5.3347 5.3347 5.5939 5.5939 5.9384 5.9384 6.4056 6.4056 7.7825 7.7825 8.2569 8.2569 9.1552 9.1552 9.7136 9.7136 k = 0.0000 0.0000 0.5223 ( 4862 PWs) bands (ev): -4.0843 -4.0843 -3.2313 -3.2313 -1.4678 -1.4678 -1.4242 -1.4242 0.1385 0.1385 0.3137 0.3137 2.2518 2.2518 2.7861 2.7861 2.8604 2.8604 3.5806 3.5806 4.4944 4.4944 4.6661 4.6661 5.3440 5.3440 5.6277 5.6277 5.8901 5.8901 6.4387 6.4387 7.7822 7.7822 8.3072 8.3072 9.1043 9.1043 9.7404 9.7404 k = 0.0000 0.0000 0.5043 ( 4852 PWs) bands (ev): -4.1574 -4.1574 -3.1348 -3.1348 -1.4601 -1.4601 -1.4077 -1.4077 0.1247 0.1247 0.3366 0.3366 2.1908 2.1908 2.8030 2.8030 2.8081 2.8081 3.6634 3.6634 4.3915 4.3915 4.6107 4.6107 5.3419 5.3419 5.6121 5.6121 5.8749 5.8749 6.4647 6.4647 7.8031 7.8031 8.3367 8.3367 9.0914 9.0914 9.7791 9.7791 k = 0.0000 0.0000 0.4863 ( 4864 PWs) bands (ev): -4.2281 -4.2281 -3.0366 -3.0366 -1.4502 -1.4502 -1.3891 -1.3891 0.1111 0.1111 0.3607 0.3607 2.1306 2.1306 2.7494 2.7494 2.8168 2.8168 3.7468 3.7468 4.2866 4.2866 4.5677 4.5677 5.3273 5.3273 5.5531 5.5531 5.8832 5.8832 6.4839 6.4839 7.8452 7.8452 8.3492 8.3492 9.1144 9.1144 9.8300 9.8300 k = 0.0000 0.0000 0.4683 ( 4860 PWs) bands (ev): -4.2964 -4.2964 -2.9367 -2.9367 -1.4381 -1.4381 -1.3684 -1.3684 0.0975 0.0975 0.3859 0.3859 2.0714 2.0714 2.6989 2.6989 2.8113 2.8113 3.8306 3.8306 4.1807 4.1807 4.5399 4.5399 5.3009 5.3009 5.4725 5.4725 5.8895 5.8895 6.4971 6.4971 7.9070 7.9070 8.3560 8.3560 9.1630 9.1630 9.8938 9.8938 k = 0.0000 0.0000 0.4503 ( 4864 PWs) bands (ev): -4.3622 -4.3622 -2.8352 -2.8352 -1.4239 -1.4239 -1.3455 -1.3455 0.0839 0.0839 0.4123 0.4123 2.0134 2.0134 2.6520 2.6520 2.7907 2.7907 3.9138 3.9138 4.0749 4.0749 4.5287 4.5287 5.2647 5.2647 5.3823 5.3823 5.8797 5.8797 6.5051 6.5051 7.9867 7.9867 8.3693 8.3693 9.2252 9.2252 9.9704 9.9704 k = 0.0000 0.0000 0.4323 ( 4869 PWs) bands (ev): -4.4257 -4.4257 -2.7323 -2.7323 -1.4075 -1.4075 -1.3206 -1.3206 0.0700 0.0700 0.4399 0.4399 1.9566 1.9566 2.6087 2.6087 2.7549 2.7549 3.9693 3.9693 3.9961 3.9961 4.5343 4.5343 5.2216 5.2216 5.2869 5.2869 5.8484 5.8484 6.5087 6.5087 8.0818 8.0818 8.3978 8.3978 9.2910 9.2910 10.0586 10.0586 k = 0.0000 0.0000 0.4143 ( 4875 PWs) bands (ev): -4.4866 -4.4866 -2.6281 -2.6281 -1.3890 -1.3890 -1.2936 -1.2936 0.0558 0.0558 0.4686 0.4686 1.9013 1.9013 2.5691 2.5691 2.7052 2.7052 3.8658 3.8658 4.0747 4.0747 4.5554 4.5554 5.1750 5.1750 5.1890 5.1890 5.7945 5.7945 6.5087 6.5087 8.1899 8.1899 8.4456 8.4456 9.3533 9.3533 10.1506 10.1506 k = 0.0000 0.0000 0.3962 ( 4879 PWs) bands (ev): -4.5451 -4.5451 -2.5228 -2.5228 -1.3684 -1.3684 -1.2647 -1.2647 0.0410 0.0410 0.4984 0.4984 1.8474 1.8474 2.5334 2.5334 2.6434 2.6434 3.7638 3.7638 4.1483 4.1483 4.5898 4.5898 5.0888 5.0888 5.1304 5.1304 5.7193 5.7193 6.5059 6.5059 8.3089 8.3089 8.5133 8.5133 9.4077 9.4077 10.2061 10.2061 k = 0.0000 0.0000 0.3782 ( 4859 PWs) bands (ev): -4.6011 -4.6011 -2.4164 -2.4164 -1.3457 -1.3457 -1.2338 -1.2338 0.0255 0.0255 0.5293 0.5293 1.7951 1.7951 2.5016 2.5016 2.5715 2.5715 3.6641 3.6641 4.2131 4.2131 4.6347 4.6347 4.9882 4.9882 5.0930 5.0930 5.6258 5.6258 6.5009 6.5009 8.4366 8.4366 8.5992 8.5992 9.4513 9.4513 10.2142 10.2142 k = 0.0000 0.0000 0.3602 ( 4865 PWs) bands (ev): -4.6546 -4.6546 -2.3094 -2.3094 -1.3209 -1.3209 -1.2011 -1.2011 0.0092 0.0092 0.5611 0.5611 1.7443 1.7443 2.4737 2.4737 2.4919 2.4919 3.5670 3.5670 4.2635 4.2635 4.6875 4.6875 4.8874 4.8874 5.0706 5.0706 5.5172 5.5172 6.4941 6.4941 8.5711 8.5711 8.7004 8.7004 9.4832 9.4832 10.2227 10.2227 k = 0.0000 0.0000 0.3422 ( 4861 PWs) bands (ev): -4.7055 -4.7055 -2.2018 -2.2018 -1.2940 -1.2940 -1.1666 -1.1666 -0.0081 -0.0081 0.5938 0.5938 1.6952 1.6952 2.4061 2.4061 2.4501 2.4501 3.4730 3.4730 4.2928 4.2928 4.7459 4.7459 4.7875 4.7875 5.0704 5.0704 5.3971 5.3971 6.4862 6.4862 8.7108 8.7108 8.8131 8.8131 9.5046 9.5046 10.2429 10.2429 k = 0.0000 0.0000 0.3242 ( 4869 PWs) bands (ev): -4.7539 -4.7539 -2.0940 -2.0940 -1.2650 -1.2650 -1.1304 -1.1304 -0.0266 -0.0266 0.6273 0.6273 1.6476 1.6476 2.3164 2.3164 2.4303 2.4303 3.3822 3.3822 4.2964 4.2964 4.6864 4.6864 4.8131 4.8131 5.0960 5.0960 5.2685 5.2685 6.4775 6.4775 8.8540 8.8540 8.9328 8.9328 9.5187 9.5187 10.2758 10.2758 k = 0.0000 0.0000 0.3062 ( 4871 PWs) bands (ev): -4.7998 -4.7998 -1.9864 -1.9864 -1.2339 -1.2339 -1.0926 -1.0926 -0.0463 -0.0463 0.6615 0.6615 1.6015 1.6015 2.2239 2.2239 2.4147 2.4147 3.2951 3.2951 4.2749 4.2749 4.5877 4.5877 4.8864 4.8864 5.1334 5.1334 5.1457 5.1457 6.4684 6.4684 8.9990 8.9990 9.0528 9.0528 9.5323 9.5323 10.3197 10.3197 k = 0.0000 0.0000 0.2882 ( 4867 PWs) bands (ev): -4.8430 -4.8430 -1.8793 -1.8793 -1.2006 -1.2006 -1.0535 -1.0535 -0.0674 -0.0674 0.6962 0.6962 1.5570 1.5570 2.1300 2.1300 2.4032 2.4032 3.2119 3.2119 4.2338 4.2338 4.4904 4.4904 4.9671 4.9671 4.9960 4.9960 5.2116 5.2116 6.4594 6.4594 9.1435 9.1435 9.1626 9.1626 9.5567 9.5567 10.3725 10.3725 k = 0.0000 0.0000 0.2702 ( 4871 PWs) bands (ev): -4.8837 -4.8837 -1.7732 -1.7732 -1.1650 -1.1650 -1.0130 -1.0130 -0.0900 -0.0900 0.7312 0.7312 1.5140 1.5140 2.0356 2.0356 2.3956 2.3956 3.1329 3.1329 4.1796 4.1796 4.3948 4.3948 4.8564 4.8564 5.0540 5.0540 5.2895 5.2895 6.4508 6.4508 9.2429 9.2429 9.2870 9.2870 9.6098 9.6098 10.4318 10.4318 k = 0.0000 0.0000 0.2522 ( 4865 PWs) bands (ev): -4.9219 -4.9219 -1.6688 -1.6688 -1.1270 -1.1270 -0.9714 -0.9714 -0.1140 -0.1140 0.7664 0.7664 1.4725 1.4725 1.9416 1.9416 2.3921 2.3921 3.0582 3.0582 4.1175 4.1175 4.3013 4.3013 4.7170 4.7170 5.1451 5.1451 5.3744 5.3744 6.4431 6.4431 9.2855 9.2855 9.4228 9.4228 9.7027 9.7027 10.4078 10.4078 k = 0.0000 0.0000 0.2341 ( 4873 PWs) bands (ev): -4.9574 -4.9574 -1.5667 -1.5667 -1.0864 -1.0864 -0.9290 -0.9290 -0.1397 -0.1397 0.8015 0.8015 1.4324 1.4324 1.8489 1.8489 2.3923 2.3923 2.9881 2.9881 4.0513 4.0513 4.2103 4.2103 4.5790 4.5790 5.2390 5.2390 5.4631 5.4631 6.4368 6.4368 9.2979 9.2979 9.5460 9.5460 9.8262 9.8262 10.2890 10.2890 k = 0.0000 0.0000 0.2161 ( 4875 PWs) bands (ev): -4.9903 -4.9903 -1.4679 -1.4679 -1.0431 -1.0431 -0.8860 -0.8860 -0.1669 -0.1669 0.8363 0.8363 1.3936 1.3936 1.7581 1.7581 2.3961 2.3961 2.9228 2.9228 3.9837 3.9837 4.1221 4.1221 4.4440 4.4440 5.3342 5.3342 5.5530 5.5530 6.4324 6.4324 9.2945 9.2945 9.6456 9.6456 9.9657 9.9657 10.1656 10.1656 k = 0.0000 0.0000 0.1981 ( 4867 PWs) bands (ev): -5.0206 -5.0206 -1.3733 -1.3733 -0.9965 -0.9965 -0.8428 -0.8428 -0.1957 -0.1957 0.8705 0.8705 1.3562 1.3562 1.6700 1.6700 2.4034 2.4034 2.8625 2.8625 3.9166 3.9166 4.0371 4.0371 4.3132 4.3132 5.4295 5.4295 5.6420 5.6420 6.4306 6.4306 9.2837 9.2837 9.7055 9.7055 10.0412 10.0412 10.1119 10.1119 k = 0.0000 0.0000 0.1801 ( 4875 PWs) bands (ev): -5.0483 -5.0483 -1.2841 -1.2841 -0.9467 -0.9467 -0.7996 -0.7996 -0.2260 -0.2260 0.9037 0.9037 1.3202 1.3202 1.5851 1.5851 2.4138 2.4138 2.8074 2.8074 3.8513 3.8513 3.9556 3.9556 4.1878 4.1878 5.5238 5.5238 5.7280 5.7280 6.4322 6.4322 9.2699 9.2699 9.7137 9.7137 9.9185 9.9185 10.2595 10.2595 k = 0.0000 0.0000 0.1621 ( 4871 PWs) bands (ev): -5.0734 -5.0734 -1.2013 -1.2013 -0.8934 -0.8934 -0.7571 -0.7571 -0.2577 -0.2577 0.9357 0.9357 1.2857 1.2857 1.5043 1.5043 2.4268 2.4268 2.7575 2.7575 3.7889 3.7889 3.8783 3.8783 4.0688 4.0688 5.6159 5.6159 5.8088 5.8088 6.4381 6.4381 9.2550 9.2550 9.6765 9.6765 9.7994 9.7994 10.4052 10.4052 k = 0.0000 0.0000 0.1441 ( 4879 PWs) bands (ev): -5.0959 -5.0959 -1.1255 -1.1255 -0.8372 -0.8372 -0.7157 -0.7157 -0.2906 -0.2906 0.9659 0.9659 1.2527 1.2527 1.4282 1.4282 2.4422 2.4422 2.7131 2.7131 3.7305 3.7305 3.8055 3.8055 3.9576 3.9576 5.7045 5.7045 5.8821 5.8821 6.4495 6.4495 9.2403 9.2403 9.6118 9.6118 9.6858 9.6858 10.5462 10.5462 k = 0.0000 0.0000 0.1261 ( 4871 PWs) bands (ev): -5.1157 -5.1157 -1.0570 -1.0570 -0.7793 -0.7793 -0.6760 -0.6760 -0.3246 -0.3246 0.9940 0.9940 1.2215 1.2215 1.3577 1.3577 2.4592 2.4592 2.6740 2.6740 3.6767 3.6767 3.7381 3.7381 3.8554 3.8554 5.7883 5.7883 5.9457 5.9457 6.4671 6.4671 9.2264 9.2264 9.5347 9.5347 9.5794 9.5794 10.6802 10.6802 k = 0.0000 0.0000 0.1081 ( 4871 PWs) bands (ev): -5.1329 -5.1329 -0.9954 -0.9954 -0.7217 -0.7217 -0.6389 -0.6389 -0.3594 -0.3594 1.0196 1.0196 1.1924 1.1924 1.2936 1.2936 2.4772 2.4772 2.6405 2.6405 3.6284 3.6284 3.6766 3.6766 3.7632 3.7632 5.8659 5.8659 5.9980 5.9980 6.4909 6.4909 9.2137 9.2137 9.4549 9.4549 9.4819 9.4819 10.8044 10.8044 k = 0.0000 0.0000 0.0901 ( 4863 PWs) bands (ev): -5.1474 -5.1474 -0.9399 -0.9399 -0.6669 -0.6669 -0.6052 -0.6052 -0.3944 -0.3944 1.0423 1.0423 1.1660 1.1660 1.2370 1.2370 2.4953 2.4953 2.6123 2.6123 3.5862 3.5862 3.6221 3.6221 3.6824 3.6824 5.9356 5.9356 6.0385 6.0385 6.5197 6.5197 9.2027 9.2027 9.3785 9.3785 9.3953 9.3953 10.9163 10.9163 k = 0.0000 0.0000 0.0720 ( 4871 PWs) bands (ev): -5.1594 -5.1594 -0.8902 -0.8902 -0.6175 -0.6175 -0.5758 -0.5758 -0.4289 -0.4289 1.0614 1.0614 1.1429 1.1429 1.1887 1.1887 2.5124 2.5124 2.5896 2.5896 3.5506 3.5506 3.5754 3.5754 3.6141 3.6141 5.9959 5.9959 6.0682 6.0682 6.5506 6.5506 9.1933 9.1933 9.3097 9.3097 9.3213 9.3213 11.0128 11.0128 k = 0.0000 0.0000 0.0540 ( 4885 PWs) bands (ev): -5.1686 -5.1686 -0.8467 -0.8467 -0.5761 -0.5761 -0.5516 -0.5516 -0.4616 -0.4616 1.0768 1.0768 1.1237 1.1237 1.1498 1.1498 2.5276 2.5276 2.5720 2.5720 3.5220 3.5220 3.5378 3.5378 3.5596 3.5596 6.0449 6.0449 6.0886 6.0886 6.5801 6.5801 9.1858 9.1858 9.2524 9.2524 9.2616 9.2616 11.0915 11.0916 k = 0.0000 0.0000 0.0360 ( 4901 PWs) bands (ev): -5.1752 -5.1752 -0.8108 -0.8108 -0.5449 -0.5449 -0.5334 -0.5334 -0.4902 -0.4902 1.0878 1.0878 1.1093 1.1093 1.1215 1.1215 2.5395 2.5395 2.5596 2.5596 3.5002 3.5002 3.5105 3.5105 3.5203 3.5203 6.0813 6.0813 6.1017 6.1017 6.6043 6.6043 9.1797 9.1797 9.2098 9.2098 9.2176 9.2176 11.1502 11.1502 k = 0.0000 0.0000 0.0180 ( 4897 PWs) bands (ev): -5.1792 -5.1792 -0.7860 -0.7860 -0.5258 -0.5258 -0.5220 -0.5220 -0.5107 -0.5107 1.0934 1.0934 1.1009 1.1009 1.1047 1.1047 2.5472 2.5472 2.5523 2.5523 3.4851 3.4851 3.4947 3.4947 3.4971 3.4971 6.1037 6.1037 6.1089 6.1089 6.6202 6.6202 9.1731 9.1731 9.1864 9.1864 9.1905 9.1905 11.1856 11.1857 k = 0.0000 0.0000 0.0000 ( 4897 PWs) bands (ev): -5.1805 -5.1805 -0.7768 -0.7768 -0.5211 -0.5211 -0.5174 -0.5174 -0.5173 -0.5173 1.0929 1.0929 1.0997 1.0997 1.0998 1.0998 2.5498 2.5498 2.5498 2.5498 3.4792 3.4792 3.4898 3.4898 3.4898 3.4898 6.1112 6.1112 6.1112 6.1112 6.6258 6.6258 9.1679 9.1679 9.1814 9.1814 9.1814 9.1814 11.1966 11.1966 k = 0.0000 0.0000 0.0000 ( 4897 PWs) bands (ev): -5.1805 -5.1805 -0.7768 -0.7768 -0.5211 -0.5211 -0.5174 -0.5174 -0.5173 -0.5173 1.0929 1.0929 1.0997 1.0997 1.0998 1.0998 2.5498 2.5498 2.5498 2.5498 3.4792 3.4792 3.4898 3.4898 3.4898 3.4898 6.1112 6.1112 6.1112 6.1112 6.6258 6.6258 9.1679 9.1679 9.1814 9.1814 9.1814 9.1814 11.1966 11.1966 k = 0.0061 0.0086 0.0149 ( 4897 PWs) bands (ev): -5.1792 -5.1792 -0.7862 -0.7862 -0.5257 -0.5257 -0.5230 -0.5230 -0.5099 -0.5099 1.0942 1.0942 1.1013 1.1013 1.1037 1.1037 2.5497 2.5497 2.5497 2.5497 3.4855 3.4855 3.4959 3.4959 3.4961 3.4961 6.1062 6.1062 6.1062 6.1062 6.6200 6.6200 9.1745 9.1745 9.1880 9.1880 9.1881 9.1881 11.1861 11.1862 k = 0.0122 0.0172 0.0299 ( 4900 PWs) bands (ev): -5.1751 -5.1751 -0.8115 -0.8115 -0.5423 -0.5423 -0.5398 -0.5398 -0.4871 -0.4871 1.0927 1.0927 1.1114 1.1114 1.1155 1.1155 2.5494 2.5494 2.5496 2.5496 3.5042 3.5042 3.5141 3.5141 3.5151 3.5151 6.0910 6.0910 6.0911 6.0911 6.6030 6.6030 9.1942 9.1942 9.2076 9.2076 9.2080 9.2080 11.1548 11.1548 k = 0.0183 0.0259 0.0448 ( 4894 PWs) bands (ev): -5.1683 -5.1683 -0.8475 -0.8475 -0.5695 -0.5695 -0.5672 -0.5672 -0.4552 -0.4552 1.0881 1.0881 1.1299 1.1299 1.1344 1.1344 2.5491 2.5491 2.5496 2.5496 3.5349 3.5349 3.5440 3.5440 3.5464 3.5464 6.0663 6.0663 6.0665 6.0665 6.5753 6.5753 9.2262 9.2262 9.2394 9.2394 9.2406 9.2406 11.1034 11.1034 k = 0.0244 0.0345 0.0597 ( 4876 PWs) bands (ev): -5.1587 -5.1587 -0.8902 -0.8902 -0.6064 -0.6064 -0.6041 -0.6041 -0.4180 -0.4180 1.0819 1.0819 1.1550 1.1550 1.1599 1.1599 2.5493 2.5493 2.5501 2.5501 3.5769 3.5769 3.5850 3.5850 3.5895 3.5895 6.0328 6.0328 6.0331 6.0331 6.5380 6.5380 9.2694 9.2694 9.2825 9.2825 9.2851 9.2851 11.0336 11.0337 k = 0.0305 0.0431 0.0747 ( 4864 PWs) bands (ev): -5.1464 -5.1464 -0.9375 -0.9375 -0.6517 -0.6517 -0.6496 -0.6496 -0.3776 -0.3776 1.0749 1.0749 1.1858 1.1858 1.1908 1.1908 2.5504 2.5504 2.5516 2.5516 3.6294 3.6294 3.6365 3.6365 3.6439 3.6439 5.9912 5.9912 5.9916 5.9916 6.4921 6.4921 9.3216 9.3216 9.3359 9.3359 9.3404 9.3404 10.9481 10.9482 k = 0.0366 0.0517 0.0896 ( 4867 PWs) bands (ev): -5.1314 -5.1314 -0.9882 -0.9882 -0.7044 -0.7044 -0.7024 -0.7024 -0.3351 -0.3351 1.0677 1.0677 1.2211 1.2211 1.2264 1.2264 2.5529 2.5529 2.5544 2.5544 3.6915 3.6915 3.6977 3.6977 3.7087 3.7087 5.9425 5.9425 5.9431 5.9431 6.4390 6.4390 9.3798 9.3798 9.3990 9.3990 9.4052 9.4052 10.8494 10.8494 k = 0.0427 0.0604 0.1046 ( 4858 PWs) bands (ev): -5.1137 -5.1137 -1.0416 -1.0416 -0.7632 -0.7632 -0.7614 -0.7614 -0.2910 -0.2910 1.0609 1.0609 1.2602 1.2602 1.2657 1.2657 2.5570 2.5570 2.5590 2.5590 3.7623 3.7623 3.7678 3.7678 3.7829 3.7829 5.8878 5.8878 5.8886 5.8886 6.3800 6.3800 9.4406 9.4406 9.4706 9.4706 9.4781 9.4781 10.7400 10.7401 k = 0.0488 0.0690 0.1195 ( 4867 PWs) bands (ev): -5.0932 -5.0932 -1.0974 -1.0974 -0.8273 -0.8273 -0.8256 -0.8256 -0.2456 -0.2456 1.0551 1.0551 1.3022 1.3022 1.3079 1.3079 2.5633 2.5633 2.5656 2.5656 3.8411 3.8411 3.8458 3.8458 3.8655 3.8655 5.8281 5.8281 5.8292 5.8292 6.3163 6.3163 9.4999 9.4999 9.5488 9.5488 9.5571 9.5571 10.6227 10.6228 k = 0.0549 0.0776 0.1344 ( 4876 PWs) bands (ev): -5.0700 -5.0700 -1.1552 -1.1552 -0.8955 -0.8955 -0.8939 -0.8939 -0.1989 -0.1989 1.0509 1.0509 1.3465 1.3465 1.3524 1.3524 2.5719 2.5719 2.5746 2.5746 3.9270 3.9270 3.9310 3.9310 3.9555 3.9555 5.7644 5.7644 5.7657 5.7657 6.2491 6.2491 9.5520 9.5520 9.6305 9.6305 9.6397 9.6397 10.5007 10.5008 k = 0.0610 0.0862 0.1494 ( 4870 PWs) bands (ev): -5.0442 -5.0442 -1.2148 -1.2148 -0.9670 -0.9670 -0.9655 -0.9655 -0.1509 -0.1509 1.0488 1.0488 1.3926 1.3926 1.3986 1.3986 2.5830 2.5830 2.5861 2.5861 4.0191 4.0191 4.0225 4.0225 4.0518 4.0518 5.6977 5.6977 5.6992 5.6992 6.1796 6.1796 9.5888 9.5888 9.7110 9.7110 9.7211 9.7211 10.3792 10.3793 k = 0.0671 0.0949 0.1643 ( 4876 PWs) bands (ev): -5.0156 -5.0156 -1.2760 -1.2760 -1.0411 -1.0411 -1.0398 -1.0398 -0.1016 -0.1016 1.0490 1.0490 1.4400 1.4400 1.4462 1.4462 2.5969 2.5969 2.6003 2.6003 4.1165 4.1165 4.1192 4.1192 4.1532 4.1532 5.6289 5.6289 5.6307 5.6307 6.1088 6.1088 9.5997 9.5997 9.7795 9.7795 9.7907 9.7907 10.2691 10.2694 k = 0.0732 0.1035 0.1792 ( 4876 PWs) bands (ev): -4.9843 -4.9843 -1.3385 -1.3385 -1.1172 -1.1172 -1.1159 -1.1159 -0.0509 -0.0509 1.0520 1.0520 1.4884 1.4884 1.4948 1.4948 2.6136 2.6136 2.6173 2.6173 4.2180 4.2180 4.2202 4.2202 4.2584 4.2584 5.5590 5.5590 5.5610 5.5610 6.0378 6.0378 9.5748 9.5748 9.8086 9.8086 9.8209 9.8209 10.1979 10.1982 k = 0.0793 0.1121 0.1942 ( 4882 PWs) bands (ev): -4.9503 -4.9503 -1.4023 -1.4023 -1.1946 -1.1946 -1.1935 -1.1935 0.0012 0.0012 1.0580 1.0580 1.5376 1.5376 1.5441 1.5441 2.6332 2.6332 2.6373 2.6373 4.3225 4.3225 4.3241 4.3241 4.3660 4.3660 5.4889 5.4889 5.4912 5.4912 5.9678 5.9678 9.5119 9.5119 9.7634 9.7634 9.7748 9.7748 10.2007 10.2007 k = 0.0854 0.1207 0.2091 ( 4876 PWs) bands (ev): -4.9136 -4.9136 -1.4669 -1.4669 -1.2729 -1.2729 -1.2719 -1.2719 0.0548 0.0548 1.0671 1.0671 1.5873 1.5873 1.5940 1.5940 2.6558 2.6558 2.6602 2.6602 4.4284 4.4284 4.4294 4.4294 4.4745 4.4745 5.4199 5.4199 5.4226 5.4226 5.8999 5.8999 9.4175 9.4175 9.6593 9.6593 9.6692 9.6692 10.2617 10.2617 k = 0.0915 0.1293 0.2240 ( 4876 PWs) bands (ev): -4.8743 -4.8743 -1.5324 -1.5324 -1.3518 -1.3518 -1.3509 -1.3509 0.1099 0.1099 1.0795 1.0795 1.6375 1.6375 1.6442 1.6442 2.6814 2.6814 2.6860 2.6860 4.5334 4.5334 4.5338 4.5338 4.5815 4.5815 5.3538 5.3538 5.3568 5.3568 5.8358 5.8358 9.3015 9.3015 9.5307 9.5307 9.5397 9.5397 10.3464 10.3464 k = 0.0976 0.1380 0.2390 ( 4882 PWs) bands (ev): -4.8323 -4.8323 -1.5984 -1.5984 -1.4308 -1.4308 -1.4299 -1.4299 0.1667 0.1667 1.0952 1.0952 1.6879 1.6879 1.6948 1.6948 2.7100 2.7100 2.7148 2.7148 4.6338 4.6338 4.6341 4.6341 4.6843 4.6843 5.2934 5.2934 5.2969 5.2969 5.7775 5.7775 9.1727 9.1727 9.3940 9.3940 9.4023 9.4023 10.4384 10.4384 k = 0.1037 0.1466 0.2539 ( 4882 PWs) bands (ev): -4.7876 -4.7876 -1.6647 -1.6647 -1.5096 -1.5096 -1.5089 -1.5089 0.2252 0.2252 1.1143 1.1143 1.7385 1.7385 1.7454 1.7454 2.7415 2.7415 2.7466 2.7466 4.7231 4.7231 4.7241 4.7241 4.7791 4.7791 5.2443 5.2443 5.2482 5.2482 5.7281 5.7281 9.0372 9.0372 9.2558 9.2558 9.2637 9.2637 10.5304 10.5304 k = 0.1098 0.1552 0.2688 ( 4864 PWs) bands (ev): -4.7402 -4.7402 -1.7311 -1.7311 -1.5881 -1.5881 -1.5873 -1.5873 0.2854 0.2854 1.1367 1.1367 1.7891 1.7891 1.7961 1.7961 2.7761 2.7761 2.7814 2.7814 4.7904 4.7904 4.7918 4.7918 4.8606 4.8606 5.2168 5.2168 5.2210 5.2210 5.6915 5.6915 8.8998 8.8998 9.1199 9.1199 9.1275 9.1275 10.6178 10.6178 k = 0.1159 0.1638 0.2838 ( 4855 PWs) bands (ev): -4.6902 -4.6902 -1.7975 -1.7975 -1.6658 -1.6658 -1.6651 -1.6651 0.3474 0.3474 1.1623 1.1623 1.8397 1.8397 1.8467 1.8467 2.8135 2.8135 2.8191 2.8191 4.8212 4.8212 4.8223 4.8223 4.9226 4.9226 5.2248 5.2248 5.2285 5.2285 5.6724 5.6724 8.7644 8.7644 8.9893 8.9893 8.9966 8.9966 10.6971 10.6971 k = 0.1220 0.1725 0.2987 ( 4855 PWs) bands (ev): -4.6376 -4.6376 -1.8635 -1.8635 -1.7427 -1.7427 -1.7421 -1.7421 0.4112 0.4112 1.1912 1.1912 1.8900 1.8900 1.8970 1.8970 2.8540 2.8540 2.8597 2.8597 4.8123 4.8123 4.8126 4.8126 4.9596 4.9596 5.2694 5.2694 5.2722 5.2722 5.6742 5.6742 8.6345 8.6345 8.8664 8.8664 8.8736 8.8736 10.7647 10.7647 k = 0.1280 0.1811 0.3137 ( 4864 PWs) bands (ev): -4.5824 -4.5824 -1.9292 -1.9292 -1.8185 -1.8185 -1.8179 -1.8179 0.4769 0.4769 1.2232 1.2232 1.9398 1.9398 1.9469 1.9469 2.8973 2.8973 2.9032 2.9032 4.7766 4.7766 4.7772 4.7772 4.9703 4.9703 5.3349 5.3349 5.3367 5.3367 5.6960 5.6960 8.5135 8.5135 8.7542 8.7542 8.7612 8.7612 10.8163 10.8163 k = 0.1341 0.1897 0.3286 ( 4852 PWs) bands (ev): -4.5245 -4.5245 -1.9942 -1.9942 -1.8931 -1.8931 -1.8926 -1.8926 0.5445 0.5445 1.2583 1.2583 1.9891 1.9891 1.9961 1.9961 2.9435 2.9435 2.9496 2.9496 4.7282 4.7282 4.7295 4.7295 4.9583 4.9583 5.4052 5.4052 5.4061 5.4061 5.7309 5.7309 8.4056 8.4056 8.6554 8.6554 8.6624 8.6624 10.8373 10.8373 k = 0.1402 0.1983 0.3435 ( 4864 PWs) bands (ev): -4.4641 -4.4641 -2.0585 -2.0585 -1.9664 -1.9664 -1.9659 -1.9659 0.6140 0.6140 1.2962 1.2962 2.0374 2.0374 2.0444 2.0444 2.9925 2.9925 2.9988 2.9988 4.6749 4.6749 4.6767 4.6767 4.9300 4.9300 5.4701 5.4701 5.4704 5.4704 5.7691 5.7691 8.3147 8.3147 8.5733 8.5733 8.5802 8.5802 10.8424 10.8424 k = 0.1463 0.2070 0.3585 ( 4873 PWs) bands (ev): -4.4011 -4.4011 -2.1218 -2.1218 -2.0382 -2.0382 -2.0377 -2.0377 0.6854 0.6854 1.3369 1.3369 2.0846 2.0846 2.0915 2.0915 3.0443 3.0443 3.0507 3.0507 4.6203 4.6203 4.6225 4.6225 4.8913 4.8913 5.5232 5.5232 5.5234 5.5234 5.8006 5.8006 8.2453 8.2453 8.5109 8.5109 8.5177 8.5177 10.8363 10.8363 k = 0.1524 0.2156 0.3734 ( 4870 PWs) bands (ev): -4.3355 -4.3355 -2.1841 -2.1841 -2.1084 -2.1084 -2.1080 -2.1080 0.7588 0.7588 1.3802 1.3802 2.1302 2.1302 2.1370 2.1370 3.0989 3.0989 3.1055 3.1055 4.5665 4.5665 4.5692 4.5692 4.8464 4.8464 5.5601 5.5601 5.5606 5.5606 5.8175 5.8175 8.2015 8.2015 8.4711 8.4711 8.4778 8.4778 10.8199 10.8199 k = 0.1585 0.2242 0.3883 ( 4864 PWs) bands (ev): -4.2674 -4.2674 -2.2452 -2.2452 -2.1769 -2.1769 -2.1765 -2.1765 0.8341 0.8341 1.4260 1.4260 2.1739 2.1739 2.1806 2.1806 3.1562 3.1562 3.1629 3.1629 4.5149 4.5149 4.5180 4.5180 4.7983 4.7983 5.5781 5.5781 5.5789 5.5789 5.8143 5.8143 8.1862 8.1862 8.4561 8.4561 8.4627 8.4627 10.7946 10.7946 k = 0.1646 0.2328 0.4033 ( 4852 PWs) bands (ev): -4.1968 -4.1968 -2.3050 -2.3050 -2.2437 -2.2437 -2.2433 -2.2433 0.9113 0.9113 1.4740 1.4740 2.2150 2.2150 2.2216 2.2216 3.2162 3.2162 3.2231 3.2231 4.4663 4.4663 4.4697 4.4697 4.7487 4.7487 5.5758 5.5758 5.5767 5.5767 5.7880 5.7880 8.2007 8.2007 8.4669 8.4669 8.4733 8.4733 10.7604 10.7605 k = 0.1707 0.2415 0.4182 ( 4852 PWs) bands (ev): -4.1236 -4.1236 -2.3634 -2.3634 -2.3086 -2.3086 -2.3083 -2.3083 0.9905 0.9905 1.5241 1.5241 2.2531 2.2531 2.2595 2.2595 3.2788 3.2788 3.2859 3.2859 4.4216 4.4216 4.4253 4.4253 4.6991 4.6991 5.5530 5.5530 5.5539 5.5539 5.7385 5.7385 8.2438 8.2438 8.5034 8.5034 8.5096 8.5096 10.7158 10.7158 k = 0.1768 0.2501 0.4331 ( 4864 PWs) bands (ev): -4.0480 -4.0480 -2.4203 -2.4203 -2.3716 -2.3716 -2.3713 -2.3713 1.0715 1.0715 1.5759 1.5759 2.2875 2.2875 2.2938 2.2938 3.3441 3.3441 3.3512 3.3512 4.3814 4.3814 4.3855 4.3855 4.6503 4.6503 5.5110 5.5110 5.5119 5.5119 5.6679 5.6679 8.3128 8.3128 8.5640 8.5640 8.5700 8.5700 10.6675 10.6675 k = 0.1829 0.2587 0.4481 ( 4865 PWs) bands (ev): -3.9700 -3.9700 -2.4756 -2.4756 -2.4326 -2.4326 -2.4323 -2.4323 1.1544 1.1544 1.6293 1.6293 2.3174 2.3174 2.3235 2.3235 3.4119 3.4119 3.4192 3.4192 4.3464 4.3464 4.3509 4.3509 4.6028 4.6028 5.4521 5.4521 5.4529 5.4529 5.5795 5.5795 8.4039 8.4039 8.6462 8.6462 8.6519 8.6519 10.6189 10.6189 k = 0.1890 0.2673 0.4630 ( 4865 PWs) bands (ev): -3.8895 -3.8895 -2.5293 -2.5293 -2.4916 -2.4916 -2.4913 -2.4913 1.2392 1.2392 1.6839 1.6839 2.3422 2.3422 2.3480 2.3480 3.4822 3.4822 3.4896 3.4896 4.3173 4.3173 4.3222 4.3222 4.5572 4.5572 5.3790 5.3790 5.3797 5.3797 5.4768 5.4768 8.5128 8.5128 8.7467 8.7467 8.7522 8.7522 10.5710 10.5711 k = 0.1951 0.2759 0.4779 ( 4859 PWs) bands (ev): -3.8066 -3.8066 -2.5812 -2.5812 -2.5485 -2.5485 -2.5482 -2.5482 1.3257 1.3257 1.7394 1.7394 2.3609 2.3609 2.3665 2.3665 3.5550 3.5550 3.5625 3.5625 4.2948 4.2948 4.3000 4.3000 4.5140 4.5140 5.2949 5.2949 5.2954 5.2954 5.3636 5.3636 8.6353 8.6353 8.8622 8.8622 8.8674 8.8674 10.5178 10.5178 k = 0.2012 0.2846 0.4929 ( 4871 PWs) bands (ev): -3.7214 -3.7214 -2.6312 -2.6312 -2.6032 -2.6032 -2.6030 -2.6030 1.4140 1.4140 1.7952 1.7952 2.3729 2.3729 2.3782 2.3782 3.6302 3.6302 3.6377 3.6377 4.2793 4.2793 4.2849 4.2849 4.4734 4.4734 5.2025 5.2025 5.2028 5.2028 5.2429 5.2429 8.7678 8.7678 8.9889 8.9889 8.9940 8.9940 10.4566 10.4566 k = 0.2073 0.2932 0.5078 ( 4871 PWs) bands (ev): -3.6339 -3.6339 -2.6794 -2.6794 -2.6558 -2.6558 -2.6556 -2.6556 1.5039 1.5039 1.8509 1.8509 2.3773 2.3773 2.3823 2.3823 3.7077 3.7077 3.7153 3.7153 4.2713 4.2713 4.2773 4.2773 4.4358 4.4358 5.1043 5.1043 5.1044 5.1044 5.1176 5.1176 8.9069 8.9069 9.1231 9.1231 9.1281 9.1281 10.3912 10.3912 k = 0.2134 0.3018 0.5228 ( 4865 PWs) bands (ev): -3.5440 -3.5440 -2.7257 -2.7257 -2.7061 -2.7061 -2.7059 -2.7059 1.5953 1.5953 1.9060 1.9060 2.3735 2.3735 2.3783 2.3783 3.7874 3.7874 3.7951 3.7951 4.2711 4.2711 4.2775 4.2775 4.4014 4.4014 4.9898 4.9898 5.0027 5.0027 5.0027 5.0027 9.0493 9.0493 9.2605 9.2605 9.2655 9.2655 10.3216 10.3216 k = 0.2195 0.3104 0.5377 ( 4868 PWs) bands (ev): -3.4520 -3.4520 -2.7700 -2.7700 -2.7542 -2.7542 -2.7540 -2.7540 1.6882 1.6882 1.9595 1.9595 2.3611 2.3611 2.3656 2.3656 3.8693 3.8693 3.8769 3.8769 4.2789 4.2789 4.2856 4.2856 4.3707 4.3707 4.8619 4.8619 4.8993 4.8993 4.8997 4.8997 9.1920 9.1920 9.3961 9.3961 9.4011 9.4011 10.2473 10.2473 k = 0.2256 0.3191 0.5526 ( 4880 PWs) bands (ev): -3.3577 -3.3577 -2.8122 -2.8122 -2.8001 -2.8001 -2.7999 -2.7999 1.7823 1.7823 2.0107 2.0107 2.3398 2.3398 2.3441 2.3441 3.9531 3.9531 3.9606 3.9606 4.2946 4.2946 4.3017 4.3017 4.3440 4.3440 4.7356 4.7356 4.7962 4.7962 4.7969 4.7969 9.3318 9.3318 9.5231 9.5231 9.5285 9.5285 10.1680 10.1680 k = 0.2317 0.3277 0.5676 ( 4874 PWs) bands (ev): -3.2614 -3.2614 -2.8524 -2.8524 -2.8436 -2.8436 -2.8434 -2.8434 1.8775 1.8775 2.0584 2.0584 2.3095 2.3095 2.3135 2.3135 4.0385 4.0385 4.0458 4.0458 4.3171 4.3171 4.3224 4.3224 4.3254 4.3254 4.6128 4.6128 4.6950 4.6950 4.6962 4.6962 9.4654 9.4654 9.6331 9.6331 9.6390 9.6390 10.0834 10.0834 k = 0.2378 0.3363 0.5825 ( 4874 PWs) bands (ev): -3.1629 -3.1629 -2.8904 -2.8904 -2.8848 -2.8848 -2.8846 -2.8846 1.9736 1.9736 2.1014 2.1014 2.2702 2.2702 2.2739 2.2739 4.1248 4.1248 4.1316 4.1316 4.3035 4.3035 4.3489 4.3489 4.3564 4.3564 4.4954 4.4954 4.5972 4.5972 4.5994 4.5994 9.5893 9.5893 9.7172 9.7172 9.7236 9.7236 9.9931 9.9931 k = 0.2439 0.3449 0.5974 ( 4898 PWs) bands (ev): -3.0625 -3.0625 -2.9264 -2.9264 -2.9237 -2.9237 -2.9235 -2.9235 2.0702 2.0702 2.1382 2.1382 2.2221 2.2221 2.2256 2.2256 4.2101 4.2101 4.2154 4.2154 4.2909 4.2909 4.3800 4.3800 4.3917 4.3917 4.3941 4.3941 4.5057 4.5057 4.5099 4.5099 9.7000 9.7000 9.7697 9.7697 9.7765 9.7765 9.8971 9.8971 k = 0.2500 0.3536 0.6124 ( 4904 PWs) bands (ev): -2.9604 -2.9604 -2.9600 -2.9600 -2.9600 -2.9600 -2.9600 -2.9600 2.1621 2.1621 2.1689 2.1689 2.1689 2.1689 2.1689 2.1689 4.2831 4.2831 4.2839 4.2839 4.2839 4.2839 4.2840 4.2840 4.4315 4.4315 4.4315 4.4315 4.4315 4.4315 4.4480 4.4480 9.7849 9.7849 9.7987 9.7987 9.7988 9.7988 9.7988 9.7988 k = 0.2500 0.3536 0.6124 ( 4904 PWs) bands (ev): -2.9604 -2.9604 -2.9600 -2.9600 -2.9600 -2.9600 -2.9600 -2.9600 2.1621 2.1621 2.1689 2.1689 2.1689 2.1689 2.1689 2.1689 4.2831 4.2831 4.2839 4.2839 4.2839 4.2839 4.2840 4.2840 4.4315 4.4315 4.4315 4.4315 4.4315 4.4315 4.4480 4.4480 9.7849 9.7849 9.7987 9.7987 9.7988 9.7988 9.7988 9.7988 k = 0.2561 0.3363 0.6124 ( 4898 PWs) bands (ev): -2.9943 -2.9943 -2.9942 -2.9942 -2.9917 -2.9917 -2.8559 -2.8559 2.1009 2.1009 2.1042 2.1042 2.1864 2.1864 2.2641 2.2641 4.1942 4.1942 4.2792 4.2792 4.2798 4.2798 4.2867 4.2867 4.4349 4.4349 4.4474 4.4474 4.4833 4.4833 4.4930 4.4930 9.6882 9.6882 9.7901 9.7901 9.7968 9.7968 9.8726 9.8726 k = 0.2622 0.3191 0.6124 ( 4871 PWs) bands (ev): -3.0261 -3.0261 -3.0259 -3.0259 -3.0210 -3.0210 -2.7500 -2.7500 2.0291 2.0291 2.0322 2.0322 2.1941 2.1941 2.3602 2.3602 4.1179 4.1179 4.2153 4.2153 4.2179 4.2179 4.2887 4.2887 4.5038 4.5038 4.5141 4.5141 4.5470 4.5470 4.5577 4.5577 9.5771 9.5771 9.7709 9.7709 9.7770 9.7770 9.9310 9.9310 k = 0.2683 0.3018 0.6124 ( 4865 PWs) bands (ev): -3.0554 -3.0554 -3.0552 -3.0552 -3.0481 -3.0481 -2.6424 -2.6424 1.9505 1.9505 1.9534 1.9534 2.1889 2.1889 2.4550 2.4550 4.0569 4.0569 4.1445 4.1445 4.1461 4.1461 4.3013 4.3013 4.5717 4.5717 4.5805 4.5805 4.6290 4.6290 4.6406 4.6406 9.4620 9.4620 9.7384 9.7384 9.7436 9.7436 9.9722 9.9722 k = 0.2744 0.2846 0.6124 ( 4865 PWs) bands (ev): -3.0823 -3.0823 -3.0822 -3.0822 -3.0730 -3.0730 -2.5334 -2.5334 1.8656 1.8656 1.8683 1.8683 2.1696 2.1696 2.5480 2.5480 4.0126 4.0126 4.0764 4.0764 4.0774 4.0774 4.3215 4.3215 4.6352 4.6352 4.6436 4.6436 4.7226 4.7226 4.7343 4.7343 9.3440 9.3440 9.6952 9.6952 9.6993 9.6993 9.9984 9.9984 k = 0.2805 0.2673 0.6124 ( 4859 PWs) bands (ev): -3.1068 -3.1068 -3.1067 -3.1067 -3.0955 -3.0955 -2.4230 -2.4230 1.7751 1.7751 1.7778 1.7778 2.1361 2.1361 2.6381 2.6381 3.9856 3.9856 4.0129 4.0129 4.0136 4.0136 4.3495 4.3495 4.6985 4.6985 4.7068 4.7068 4.8211 4.8211 4.8328 4.8328 9.2240 9.2240 9.6430 9.6430 9.6461 9.6461 10.0125 10.0125 k = 0.2866 0.2501 0.6124 ( 4856 PWs) bands (ev): -3.1289 -3.1289 -3.1288 -3.1288 -3.1159 -3.1159 -2.3115 -2.3115 1.6798 1.6798 1.6823 1.6823 2.0891 2.0891 2.7245 2.7245 3.9545 3.9545 3.9545 3.9545 3.9767 3.9767 4.3856 4.3856 4.7625 4.7625 4.7707 4.7707 4.9221 4.9221 4.9340 4.9340 9.1027 9.1027 9.5834 9.5834 9.5857 9.5857 10.0172 10.0172 k = 0.2927 0.2328 0.6124 ( 4850 PWs) bands (ev): -3.1486 -3.1486 -3.1485 -3.1485 -3.1339 -3.1339 -2.1990 -2.1990 1.5803 1.5803 1.5827 1.5827 2.0299 2.0299 2.8063 2.8063 3.9012 3.9012 3.9014 3.9014 3.9847 3.9847 4.4298 4.4298 4.8270 4.8270 4.8351 4.8351 5.0250 5.0250 5.0370 5.0370 8.9811 8.9811 9.5186 9.5186 9.5201 9.5201 10.0149 10.0149 k = 0.2988 0.2156 0.6124 ( 4862 PWs) bands (ev): -3.1659 -3.1659 -3.1657 -3.1657 -3.1497 -3.1497 -2.0859 -2.0859 1.4772 1.4772 1.4795 1.4795 1.9605 1.9605 2.8826 2.8826 3.8530 3.8530 3.8534 3.8534 4.0091 4.0091 4.4819 4.4819 4.8914 4.8914 4.8995 4.8995 5.1293 5.1293 5.1414 5.1414 8.8599 8.8599 9.4504 9.4504 9.4514 9.4514 10.0076 10.0076 k = 0.3049 0.1983 0.6124 ( 4853 PWs) bands (ev): -3.1807 -3.1807 -3.1806 -3.1806 -3.1631 -3.1631 -1.9723 -1.9723 1.3712 1.3712 1.3733 1.3733 1.8831 1.8831 2.9526 2.9526 3.8097 3.8097 3.8104 3.8104 4.0489 4.0489 4.5416 4.5416 4.9552 4.9552 4.9631 4.9631 5.2346 5.2346 5.2470 5.2470 8.7397 8.7397 9.3811 9.3811 9.3817 9.3817 9.9967 9.9967 k = 0.3110 0.1811 0.6124 ( 4865 PWs) bands (ev): -3.1932 -3.1932 -3.1930 -3.1930 -3.1743 -3.1743 -1.8587 -1.8587 1.2628 1.2628 1.2648 1.2648 1.7999 1.7999 3.0161 3.0161 3.7713 3.7713 3.7722 3.7722 4.1026 4.1026 4.6082 4.6082 5.0177 5.0177 5.0254 5.0254 5.3408 5.3408 5.3534 5.3534 8.6214 8.6214 9.3125 9.3125 9.3129 9.3129 9.9830 9.9830 k = 0.3171 0.1638 0.6124 ( 4859 PWs) bands (ev): -3.2033 -3.2033 -3.2031 -3.2031 -3.1833 -3.1833 -1.7454 -1.7454 1.1525 1.1525 1.1545 1.1545 1.7129 1.7129 3.0731 3.0731 3.7375 3.7375 3.7387 3.7387 4.1690 4.1690 4.6811 4.6811 5.0782 5.0782 5.0857 5.0857 5.4475 5.4475 5.4604 5.4604 8.5056 8.5056 9.2463 9.2463 9.2466 9.2466 9.9674 9.9674 k = 0.3232 0.1466 0.6124 ( 4865 PWs) bands (ev): -3.2109 -3.2109 -3.2108 -3.2108 -3.1899 -3.1899 -1.6331 -1.6331 1.0410 1.0410 1.0428 1.0428 1.6243 1.6243 3.1238 3.1238 3.7080 3.7080 3.7094 3.7094 4.2464 4.2464 4.7595 4.7595 5.1359 5.1359 5.1432 5.1432 5.5547 5.5547 5.5679 5.5679 8.3930 8.3930 9.1841 9.1841 9.1845 9.1845 9.9501 9.9501 k = 0.3293 0.1293 0.6124 ( 4868 PWs) bands (ev): -3.2163 -3.2163 -3.2161 -3.2161 -3.1944 -3.1944 -1.5223 -1.5223 0.9285 0.9285 0.9303 0.9303 1.5356 1.5356 3.1691 3.1691 3.6827 3.6827 3.6843 3.6843 4.3332 4.3332 4.8425 4.8425 5.1902 5.1902 5.1972 5.1972 5.6620 5.6620 5.6755 5.6755 8.2844 8.2844 9.1273 9.1273 9.1278 9.1278 9.9312 9.9312 k = 0.3354 0.1121 0.6124 ( 4868 PWs) bands (ev): -3.2192 -3.2192 -3.2190 -3.2190 -3.1966 -3.1966 -1.4138 -1.4138 0.8157 0.8157 0.8174 0.8174 1.4489 1.4489 3.2097 3.2097 3.6613 3.6613 3.6631 3.6631 4.4276 4.4276 4.9293 4.9293 5.2404 5.2404 5.2469 5.2469 5.7692 5.7692 5.7831 5.7831 8.1805 8.1805 9.0771 9.0771 9.0777 9.0777 9.9106 9.9106 k = 0.3415 0.0949 0.6124 ( 4868 PWs) bands (ev): -3.2199 -3.2199 -3.2197 -3.2197 -3.1966 -3.1966 -1.3086 -1.3086 0.7027 0.7027 0.7044 0.7044 1.3656 1.3656 3.2465 3.2465 3.6436 3.6436 3.6457 3.6457 4.5279 4.5279 5.0190 5.0190 5.2857 5.2857 5.2918 5.2918 5.8761 5.8761 5.8904 5.8904 8.0822 8.0822 9.0344 9.0344 9.0352 9.0352 9.8880 9.8880 k = 0.3476 0.0776 0.6124 ( 4868 PWs) bands (ev): -3.2182 -3.2182 -3.2180 -3.2180 -3.1944 -3.1944 -1.2079 -1.2079 0.5901 0.5901 0.5916 0.5916 1.2877 1.2877 3.2804 3.2804 3.6295 3.6295 3.6317 3.6317 4.6324 4.6324 5.1108 5.1108 5.3256 5.3256 5.3311 5.3311 5.9823 5.9823 5.9972 5.9972 7.9905 7.9905 9.0002 9.0002 9.0014 9.0014 9.8627 9.8627 k = 0.3537 0.0604 0.6124 ( 4856 PWs) bands (ev): -3.2143 -3.2143 -3.2141 -3.2141 -3.1901 -3.1901 -1.1132 -1.1132 0.4780 0.4780 0.4795 0.4795 1.2170 1.2170 3.3121 3.3121 3.6186 3.6186 3.6211 3.6211 4.7390 4.7390 5.2040 5.2040 5.3595 5.3595 5.3644 5.3644 6.0878 6.0878 6.1031 6.1031 7.9065 7.9065 8.9753 8.9753 8.9768 8.9768 9.8337 9.8337 k = 0.3598 0.0431 0.6124 ( 4850 PWs) bands (ev): -3.2082 -3.2082 -3.2080 -3.2080 -3.1837 -3.1837 -1.0261 -1.0261 0.3669 0.3669 0.3683 0.3683 1.1556 1.1556 3.3422 3.3422 3.6110 3.6110 3.6137 3.6137 4.8457 4.8457 5.2982 5.2982 5.3871 5.3871 5.3910 5.3910 6.1921 6.1921 6.2079 6.2079 7.8312 7.8312 8.9602 8.9602 8.9620 8.9620 9.7999 9.7999 k = 0.3659 0.0259 0.6124 ( 4850 PWs) bands (ev): -3.1999 -3.1999 -3.1997 -3.1997 -3.1753 -3.1753 -0.9486 -0.9486 0.2569 0.2569 0.2583 0.2583 1.1057 1.1057 3.3714 3.3714 3.6063 3.6063 3.6092 3.6092 4.9498 4.9498 5.3897 5.3897 5.4108 5.4108 5.4116 5.4116 6.2951 6.2951 6.3114 6.3114 7.7661 7.7661 8.9553 8.9553 8.9576 8.9576 9.7597 9.7597 k = 0.3720 0.0086 0.6124 ( 4847 PWs) bands (ev): -3.1895 -3.1895 -3.1893 -3.1893 -3.1649 -3.1649 -0.8827 -0.8827 0.1484 0.1484 0.1497 0.1497 1.0694 1.0694 3.3998 3.3998 3.6045 3.6045 3.6076 3.6076 5.0483 5.0483 5.4186 5.4186 5.4235 5.4235 5.4935 5.4935 6.3964 6.3964 6.4133 6.4133 7.7123 7.7123 8.9609 8.9609 8.9635 8.9635 9.7113 9.7113 k = 0.3780-0.0086 0.6124 ( 4847 PWs) bands (ev): -3.1771 -3.1771 -3.1769 -3.1769 -3.1526 -3.1526 -0.8304 -0.8304 0.0415 0.0415 0.0428 0.0428 1.0488 1.0488 3.4280 3.4280 3.6053 3.6053 3.6087 3.6087 5.1375 5.1375 5.4256 5.4256 5.4291 5.4291 5.5931 5.5931 6.4957 6.4957 6.5132 6.5132 7.6711 7.6711 8.9768 8.9768 8.9799 8.9799 9.6530 9.6530 k = 0.3841-0.0259 0.6124 ( 4850 PWs) bands (ev): -3.1626 -3.1626 -3.1624 -3.1624 -3.1384 -3.1384 -0.7931 -0.7931 -0.0635 -0.0635 -0.0622 -0.0622 1.0454 1.0454 3.4561 3.4561 3.6087 3.6087 3.6124 3.6124 5.2140 5.2140 5.4252 5.4252 5.4280 5.4280 5.6974 5.6974 6.5928 6.5928 6.6109 6.6109 7.6431 7.6431 9.0030 9.0030 9.0065 9.0065 9.5840 9.5840 k = 0.3902-0.0431 0.6124 ( 4850 PWs) bands (ev): -3.1463 -3.1463 -3.1461 -3.1461 -3.1225 -3.1225 -0.7716 -0.7716 -0.1663 -0.1663 -0.1651 -0.1651 1.0600 1.0600 3.4843 3.4843 3.6145 3.6145 3.6184 3.6184 5.2748 5.2748 5.4183 5.4183 5.4203 5.4203 5.8070 5.8070 6.6874 6.6874 6.7062 6.7062 7.6286 7.6286 9.0389 9.0389 9.0429 9.0429 9.5047 9.5047 k = 0.3963-0.0604 0.6124 ( 4844 PWs) bands (ev): -3.1282 -3.1282 -3.1280 -3.1280 -3.1049 -3.1049 -0.7655 -0.7655 -0.2668 -0.2668 -0.2656 -0.2656 1.0920 1.0920 3.5126 3.5126 3.6225 3.6225 3.6266 3.6266 5.3185 5.3185 5.4054 5.4054 5.4066 5.4066 5.9221 5.9221 6.7791 6.7791 6.7986 6.7986 7.6269 7.6269 9.0841 9.0841 9.0884 9.0884 9.4176 9.4176 k = 0.4024-0.0776 0.6124 ( 4844 PWs) bands (ev): -3.1084 -3.1084 -3.1082 -3.1082 -3.0859 -3.0859 -0.7735 -0.7735 -0.3648 -0.3648 -0.3636 -0.3636 1.1402 1.1402 3.5411 3.5411 3.6326 3.6326 3.6369 3.6369 5.3449 5.3449 5.3871 5.3871 5.3875 5.3875 6.0418 6.0418 6.8678 6.8678 6.8879 6.8879 7.6360 7.6360 9.1377 9.1377 9.1424 9.1424 9.3269 9.3269 k = 0.4085-0.0949 0.6124 ( 4853 PWs) bands (ev): -3.0872 -3.0872 -3.0869 -3.0869 -3.0654 -3.0654 -0.7937 -0.7937 -0.4599 -0.4599 -0.4587 -0.4587 1.2024 1.2024 3.5698 3.5698 3.6445 3.6445 3.6491 3.6491 5.3548 5.3548 5.3638 5.3638 5.3648 5.3648 6.1649 6.1649 6.9530 6.9530 6.9739 6.9739 7.6524 7.6524 9.1989 9.1989 9.2040 9.2040 9.2387 9.2387 k = 0.4146-0.1121 0.6124 ( 4847 PWs) bands (ev): -3.0645 -3.0645 -3.0643 -3.0643 -3.0438 -3.0438 -0.8237 -0.8237 -0.5519 -0.5519 -0.5508 -0.5508 1.2760 1.2760 3.5984 3.5984 3.6582 3.6582 3.6630 3.6630 5.3361 5.3361 5.3361 5.3361 5.3531 5.3531 6.2900 6.2900 7.0346 7.0346 7.0561 7.0561 7.6714 7.6714 9.1599 9.1599 9.2670 9.2670 9.2724 9.2724 k = 0.4207-0.1293 0.6124 ( 4859 PWs) bands (ev): -3.0407 -3.0407 -3.0404 -3.0404 -3.0212 -3.0212 -0.8612 -0.8612 -0.6406 -0.6406 -0.6395 -0.6395 1.3583 1.3583 3.6270 3.6270 3.6733 3.6733 3.6783 3.6783 5.3052 5.3052 5.3061 5.3061 5.3379 5.3379 6.4153 6.4153 7.1122 7.1122 7.1344 7.1344 7.6870 7.6870 9.0985 9.0985 9.3410 9.3410 9.3467 9.3467 k = 0.4268-0.1466 0.6124 ( 4847 PWs) bands (ev): -3.0159 -3.0159 -3.0157 -3.0157 -2.9978 -2.9978 -0.9039 -0.9039 -0.7257 -0.7257 -0.7246 -0.7246 1.4468 1.4468 3.6551 3.6551 3.6897 3.6897 3.6949 3.6949 5.2719 5.2719 5.2735 5.2735 5.3137 5.3137 6.5393 6.5393 7.1856 7.1856 7.2085 7.2085 7.6930 7.6930 9.0616 9.0616 9.4199 9.4199 9.4258 9.4258 k = 0.4329-0.1638 0.6124 ( 4853 PWs) bands (ev): -2.9905 -2.9905 -2.9903 -2.9903 -2.9739 -2.9739 -0.9498 -0.9498 -0.8068 -0.8068 -0.8057 -0.8057 1.5390 1.5390 3.6826 3.6826 3.7072 3.7072 3.7125 3.7125 5.2371 5.2371 5.2393 5.2393 5.2826 5.2826 6.6602 6.6602 7.2545 7.2545 7.2780 7.2780 7.6849 7.6849 9.0552 9.0552 9.5028 9.5028 9.5090 9.5090 k = 0.4390-0.1811 0.6124 ( 4847 PWs) bands (ev): -2.9647 -2.9647 -2.9645 -2.9645 -2.9497 -2.9497 -0.9973 -0.9973 -0.8835 -0.8835 -0.8825 -0.8825 1.6329 1.6329 3.7089 3.7089 3.7257 3.7257 3.7307 3.7307 5.2015 5.2015 5.2042 5.2042 5.2468 5.2468 6.7758 6.7758 7.3185 7.3185 7.3427 7.3427 7.6616 7.6616 9.0815 9.0815 9.5889 9.5889 9.5954 9.5954 k = 0.4451-0.1983 0.6124 ( 4847 PWs) bands (ev): -2.9390 -2.9390 -2.9387 -2.9387 -2.9258 -2.9258 -1.0449 -1.0449 -0.9555 -0.9555 -0.9545 -0.9545 1.7264 1.7264 3.7333 3.7333 3.7450 3.7450 3.7493 3.7493 5.1660 5.1660 5.1691 5.1691 5.2082 5.2082 6.8832 6.8832 7.3773 7.3773 7.4023 7.4023 7.6267 7.6267 9.1392 9.1392 9.6774 9.6774 9.6841 9.6841 k = 0.4512-0.2156 0.6124 ( 4853 PWs) bands (ev): -2.9137 -2.9137 -2.9134 -2.9134 -2.9023 -2.9023 -1.0912 -1.0912 -1.0224 -1.0224 -1.0213 -1.0213 1.8174 1.8174 3.7551 3.7551 3.7653 3.7653 3.7679 3.7679 5.1312 5.1312 5.1348 5.1348 5.1686 5.1686 6.9781 6.9781 7.4305 7.4305 7.4565 7.4565 7.5875 7.5875 9.2242 9.2242 9.7674 9.7674 9.7744 9.7744 k = 0.4573-0.2328 0.6124 ( 4853 PWs) bands (ev): -2.8892 -2.8892 -2.8890 -2.8890 -2.8799 -2.8799 -1.1351 -1.1351 -1.0835 -1.0835 -1.0824 -1.0824 1.9041 1.9041 3.7744 3.7744 3.7855 3.7855 3.7859 3.7859 5.0980 5.0980 5.1019 5.1019 5.1296 5.1296 7.0543 7.0543 7.4769 7.4769 7.5051 7.5051 7.5550 7.5550 9.3316 9.3316 9.8583 9.8583 9.8655 9.8655 k = 0.4634-0.2501 0.6124 ( 4868 PWs) bands (ev): -2.8663 -2.8663 -2.8661 -2.8661 -2.8589 -2.8589 -1.1756 -1.1756 -1.1382 -1.1382 -1.1373 -1.1373 1.9846 1.9846 3.7918 3.7918 3.8031 3.8031 3.8044 3.8044 5.0672 5.0672 5.0713 5.0713 5.0929 5.0929 7.1037 7.1037 7.5112 7.5112 7.5458 7.5458 7.5479 7.5479 9.4570 9.4570 9.9494 9.9494 9.9568 9.9568 k = 0.4695-0.2673 0.6124 ( 4862 PWs) bands (ev): -2.8454 -2.8454 -2.8452 -2.8452 -2.8399 -2.8399 -1.2117 -1.2117 -1.1861 -1.1861 -1.1852 -1.1852 2.0570 2.0570 3.8073 3.8073 3.8189 3.8189 3.8209 3.8209 5.0394 5.0394 5.0435 5.0435 5.0596 5.0596 7.1219 7.1219 7.5307 7.5307 7.5691 7.5691 7.5844 7.5844 9.5966 9.5966 10.0400 10.0400 10.0477 10.0477 k = 0.4756-0.2846 0.6124 ( 4877 PWs) bands (ev): -2.8272 -2.8272 -2.8269 -2.8269 -2.8234 -2.8234 -1.2426 -1.2426 -1.2265 -1.2265 -1.2255 -1.2255 2.1195 2.1195 3.8206 3.8206 3.8327 3.8327 3.8347 3.8347 5.0155 5.0155 5.0191 5.0191 5.0313 5.0313 7.1155 7.1155 7.5567 7.5567 7.5987 7.5987 7.6147 7.6147 9.7474 9.7474 10.1295 10.1295 10.1375 10.1375 k = 0.4817-0.3018 0.6124 ( 4874 PWs) bands (ev): -2.8122 -2.8122 -2.8119 -2.8119 -2.8099 -2.8099 -1.2676 -1.2676 -1.2587 -1.2587 -1.2577 -1.2577 2.1704 2.1704 3.8314 3.8314 3.8441 3.8441 3.8456 3.8456 4.9960 4.9960 4.9988 4.9988 5.0088 5.0088 7.0976 7.0976 7.5859 7.5859 7.6255 7.6255 7.6384 7.6384 9.9068 9.9068 10.2173 10.2173 10.2256 10.2256 k = 0.4878-0.3191 0.6124 ( 4874 PWs) bands (ev): -2.8010 -2.8010 -2.8008 -2.8008 -2.7998 -2.7998 -1.2860 -1.2860 -1.2821 -1.2821 -1.2812 -1.2812 2.2080 2.2080 3.8394 3.8394 3.8527 3.8527 3.8534 3.8534 4.9817 4.9817 4.9831 4.9831 4.9929 4.9929 7.0789 7.0789 7.6092 7.6092 7.6480 7.6480 7.6555 7.6555 10.0720 10.0720 10.3025 10.3025 10.3113 10.3113 k = 0.4939-0.3363 0.6124 ( 4874 PWs) bands (ev): -2.7942 -2.7942 -2.7939 -2.7939 -2.7936 -2.7936 -1.2975 -1.2975 -1.2960 -1.2960 -1.2955 -1.2955 2.2311 2.2311 3.8442 3.8442 3.8579 3.8579 3.8581 3.8581 4.9729 4.9729 4.9733 4.9733 4.9834 4.9834 7.0656 7.0656 7.6232 7.6232 7.6636 7.6636 7.6658 7.6658 10.2369 10.2369 10.3834 10.3834 10.3932 10.3932 k = 0.5000-0.3536 0.6124 ( 4874 PWs) bands (ev): -2.7919 -2.7919 -2.7915 -2.7915 -2.7915 -2.7915 -1.3018 -1.3018 -1.3003 -1.3003 -1.3003 -1.3003 2.2389 2.2389 3.8458 3.8458 3.8597 3.8597 3.8597 3.8597 4.9699 4.9699 4.9699 4.9699 4.9802 4.9802 7.0609 7.0609 7.6277 7.6277 7.6692 7.6692 7.6693 7.6693 10.3450 10.3450 10.4369 10.4369 10.4529 10.4529 k = 0.2500 0.3536 0.6124 ( 4904 PWs) bands (ev): -2.9604 -2.9604 -2.9600 -2.9600 -2.9600 -2.9600 -2.9600 -2.9600 2.1621 2.1621 2.1689 2.1689 2.1689 2.1689 2.1689 2.1689 4.2831 4.2831 4.2839 4.2839 4.2839 4.2839 4.2840 4.2840 4.4315 4.4315 4.4315 4.4315 4.4315 4.4315 4.4480 4.4480 9.7849 9.7849 9.7987 9.7987 9.7988 9.7988 9.7988 9.7988 k = 0.2396 0.3388 0.6124 ( 4900 PWs) bands (ev): -3.0179 -3.0179 -3.0178 -3.0178 -2.9003 -2.9003 -2.9001 -2.9001 2.0975 2.0975 2.1007 2.1007 2.2272 2.2272 2.2308 2.2308 4.2109 4.2109 4.2127 4.2127 4.3252 4.3252 4.3272 4.3272 4.4021 4.4021 4.4124 4.4124 4.5010 4.5010 4.5061 4.5061 9.7171 9.7171 9.7237 9.7237 9.8489 9.8489 9.8564 9.8564 k = 0.2292 0.3241 0.6124 ( 4870 PWs) bands (ev): -3.0735 -3.0735 -3.0733 -3.0733 -2.8383 -2.8383 -2.8382 -2.8382 2.0236 2.0236 2.0264 2.0264 2.2825 2.2825 2.2864 2.2864 4.1253 4.1253 4.1273 4.1273 4.3429 4.3429 4.3469 4.3469 4.4030 4.4030 4.4139 4.4139 4.5977 4.5977 4.6003 4.6003 9.6306 9.6306 9.6365 9.6365 9.8810 9.8810 9.8893 9.8893 k = 0.2188 0.3094 0.6124 ( 4868 PWs) bands (ev): -3.1268 -3.1268 -3.1267 -3.1267 -2.7744 -2.7744 -2.7742 -2.7742 1.9440 1.9440 1.9465 1.9465 2.3315 2.3315 2.3357 2.3357 4.0383 4.0383 4.0402 4.0402 4.3522 4.3522 4.3579 4.3579 4.4212 4.4212 4.4312 4.4312 4.7066 4.7066 4.7082 4.7082 9.5355 9.5355 9.5409 9.5409 9.8820 9.8820 9.8905 9.8905 k = 0.2083 0.2946 0.6124 ( 4864 PWs) bands (ev): -3.1779 -3.1779 -3.1777 -3.1777 -2.7085 -2.7085 -2.7083 -2.7083 1.8591 1.8591 1.8613 1.8613 2.3743 2.3743 2.3787 2.3787 3.9539 3.9539 3.9557 3.9557 4.3623 4.3623 4.3692 4.3692 4.4482 4.4482 4.4572 4.4572 4.8218 4.8218 4.8229 4.8229 9.4343 9.4343 9.4395 9.4395 9.8512 9.8512 9.8592 9.8592 k = 0.1979 0.2799 0.6124 ( 4864 PWs) bands (ev): -3.2266 -3.2266 -3.2265 -3.2265 -2.6408 -2.6408 -2.6406 -2.6406 1.7695 1.7695 1.7713 1.7713 2.4112 2.4112 2.4158 2.4158 3.8737 3.8737 3.8754 3.8754 4.3761 4.3761 4.3837 4.3837 4.4807 4.4807 4.4889 4.4889 4.9406 4.9406 4.9415 4.9415 9.3292 9.3292 9.3342 9.3342 9.7958 9.7958 9.8030 9.8030 k = 0.1875 0.2652 0.6124 ( 4858 PWs) bands (ev): -3.2730 -3.2730 -3.2729 -3.2729 -2.5713 -2.5713 -2.5711 -2.5711 1.6756 1.6756 1.6772 1.6772 2.4426 2.4426 2.4473 2.4473 3.7983 3.7983 3.7998 3.7998 4.3944 4.3944 4.4024 4.4024 4.5178 4.5178 4.5254 4.5254 5.0614 5.0614 5.0622 5.0622 9.2218 9.2218 9.2266 9.2266 9.7257 9.7257 9.7320 9.7320 k = 0.1771 0.2504 0.6124 ( 4866 PWs) bands (ev): -3.3170 -3.3170 -3.3169 -3.3169 -2.5003 -2.5003 -2.5001 -2.5001 1.5783 1.5783 1.5796 1.5796 2.4689 2.4689 2.4736 2.4736 3.7278 3.7278 3.7292 3.7292 4.4169 4.4169 4.4251 4.4251 4.5590 4.5590 4.5660 4.5660 5.1829 5.1829 5.1836 5.1836 9.1133 9.1133 9.1180 9.1180 9.6489 9.6489 9.6545 9.6545 k = 0.1667 0.2357 0.6124 ( 4862 PWs) bands (ev): -3.3586 -3.3586 -3.3585 -3.3585 -2.4279 -2.4279 -2.4277 -2.4277 1.4780 1.4780 1.4791 1.4791 2.4905 2.4905 2.4951 2.4951 3.6623 3.6623 3.6636 3.6636 4.4432 4.4432 4.4515 4.4515 4.6037 4.6037 4.6103 4.6103 5.3036 5.3036 5.3042 5.3042 9.0050 9.0050 9.0096 9.0096 9.5708 9.5708 9.5760 9.5760 k = 0.1562 0.2210 0.6124 ( 4866 PWs) bands (ev): -3.3978 -3.3978 -3.3977 -3.3977 -2.3542 -2.3542 -2.3540 -2.3540 1.3756 1.3756 1.3765 1.3765 2.5079 2.5079 2.5125 2.5125 3.6017 3.6017 3.6029 3.6029 4.4729 4.4729 4.4811 4.4811 4.6517 4.6517 4.6578 4.6578 5.4222 5.4222 5.4229 5.4229 8.8980 8.8980 8.9025 8.9025 9.4952 9.4952 9.5000 9.5000 k = 0.1458 0.2062 0.6124 ( 4862 PWs) bands (ev): -3.4345 -3.4345 -3.4344 -3.4344 -2.2794 -2.2794 -2.2792 -2.2792 1.2718 1.2718 1.2725 1.2725 2.5218 2.5218 2.5262 2.5262 3.5458 3.5458 3.5469 3.5469 4.5054 4.5054 4.5134 4.5134 4.7025 4.7025 4.7083 4.7083 5.5373 5.5373 5.5379 5.5379 8.7932 8.7932 8.7976 8.7976 9.4248 9.4248 9.4293 9.4293 k = 0.1354 0.1915 0.6124 ( 4862 PWs) bands (ev): -3.4688 -3.4688 -3.4687 -3.4687 -2.2039 -2.2039 -2.2037 -2.2037 1.1672 1.1672 1.1678 1.1678 2.5325 2.5325 2.5368 2.5368 3.4946 3.4946 3.4956 3.4956 4.5400 4.5400 4.5478 4.5478 4.7557 4.7557 4.7612 4.7612 5.6472 5.6472 5.6478 5.6478 8.6915 8.6915 8.6959 8.6959 9.3619 9.3619 9.3662 9.3662 k = 0.1250 0.1768 0.6124 ( 4870 PWs) bands (ev): -3.5006 -3.5006 -3.5005 -3.5005 -2.1280 -2.1280 -2.1278 -2.1278 1.0628 1.0628 1.0632 1.0632 2.5406 2.5406 2.5446 2.5446 3.4478 3.4478 3.4487 3.4487 4.5761 4.5761 4.5835 4.5835 4.8110 4.8110 4.8161 4.8161 5.7504 5.7504 5.7510 5.7510 8.5939 8.5939 8.5980 8.5980 9.3086 9.3086 9.3127 9.3127 k = 0.1146 0.1620 0.6124 ( 4860 PWs) bands (ev): -3.5298 -3.5298 -3.5298 -3.5298 -2.0521 -2.0521 -2.0518 -2.0518 0.9592 0.9592 0.9596 0.9596 2.5465 2.5465 2.5503 2.5503 3.4054 3.4054 3.4062 3.4062 4.6129 4.6129 4.6200 4.6200 4.8677 4.8677 4.8725 4.8725 5.8451 5.8451 5.8457 5.8457 8.5010 8.5010 8.5050 8.5050 9.2665 9.2665 9.2704 9.2704 k = 0.1042 0.1473 0.6124 ( 4850 PWs) bands (ev): -3.5566 -3.5566 -3.5565 -3.5565 -1.9765 -1.9765 -1.9763 -1.9763 0.8574 0.8574 0.8577 0.8577 2.5506 2.5506 2.5541 2.5541 3.3671 3.3671 3.3678 3.3678 4.6499 4.6499 4.6565 4.6565 4.9254 4.9254 4.9298 4.9298 5.9299 5.9299 5.9304 5.9304 8.4135 8.4135 8.4174 8.4174 9.2373 9.2373 9.2411 9.2411 k = 0.0938 0.1326 0.6124 ( 4850 PWs) bands (ev): -3.5809 -3.5809 -3.5808 -3.5808 -1.9021 -1.9021 -1.9019 -1.9019 0.7583 0.7583 0.7584 0.7584 2.5533 2.5533 2.5566 2.5566 3.3328 3.3328 3.3335 3.3335 4.6863 4.6863 4.6924 4.6924 4.9832 4.9832 4.9874 4.9874 6.0033 6.0033 6.0037 6.0037 8.3323 8.3323 8.3359 8.3359 9.2225 9.2225 9.2261 9.2261 k = 0.0833 0.1179 0.6124 ( 4854 PWs) bands (ev): -3.6026 -3.6026 -3.6026 -3.6026 -1.8295 -1.8295 -1.8293 -1.8293 0.6628 0.6628 0.6630 0.6630 2.5550 2.5550 2.5579 2.5579 3.3025 3.3025 3.3030 3.3030 4.7214 4.7214 4.7269 4.7269 5.0405 5.0405 5.0444 5.0444 6.0646 6.0646 6.0649 6.0649 8.2579 8.2579 8.2612 8.2612 9.2227 9.2227 9.2262 9.2262 k = 0.0729 0.1031 0.6124 ( 4846 PWs) bands (ev): -3.6218 -3.6218 -3.6218 -3.6218 -1.7597 -1.7597 -1.7595 -1.7595 0.5724 0.5724 0.5724 0.5724 2.5558 2.5558 2.5584 2.5584 3.2759 3.2759 3.2764 3.2764 4.7545 4.7545 4.7594 4.7594 5.0963 5.0963 5.0998 5.0998 6.1133 6.1133 6.1135 6.1135 8.1908 8.1908 8.1938 8.1938 9.2384 9.2384 9.2418 9.2418 k = 0.0625 0.0884 0.6124 ( 4858 PWs) bands (ev): -3.6385 -3.6385 -3.6384 -3.6384 -1.6938 -1.6938 -1.6937 -1.6937 0.4882 0.4882 0.4882 0.4882 2.5562 2.5562 2.5584 2.5584 3.2531 3.2531 3.2535 3.2535 4.7850 4.7850 4.7893 4.7893 5.1495 5.1495 5.1526 5.1526 6.1497 6.1497 6.1498 6.1498 8.1316 8.1316 8.1342 8.1342 9.2690 9.2690 9.2722 9.2722 k = 0.0521 0.0737 0.6124 ( 4850 PWs) bands (ev): -3.6526 -3.6526 -3.6525 -3.6525 -1.6334 -1.6334 -1.6332 -1.6332 0.4119 0.4119 0.4120 0.4120 2.5562 2.5562 2.5580 2.5580 3.2339 3.2339 3.2342 3.2342 4.8122 4.8122 4.8158 4.8158 5.1987 5.1987 5.2015 5.2015 6.1750 6.1750 6.1751 6.1751 8.0806 8.0806 8.0829 8.0829 9.3130 9.3130 9.3161 9.3161 k = 0.0417 0.0589 0.6124 ( 4850 PWs) bands (ev): -3.6641 -3.6641 -3.6641 -3.6641 -1.5799 -1.5799 -1.5798 -1.5798 0.3454 0.3454 0.3454 0.3454 2.5560 2.5560 2.5575 2.5575 3.2182 3.2182 3.2185 3.2185 4.8354 4.8354 4.8384 4.8384 5.2426 5.2426 5.2449 5.2449 6.1909 6.1909 6.1910 6.1910 8.0384 8.0384 8.0402 8.0402 9.3683 9.3683 9.3712 9.3712 k = 0.0312 0.0442 0.6124 ( 4850 PWs) bands (ev): -3.6731 -3.6731 -3.6731 -3.6731 -1.5354 -1.5354 -1.5353 -1.5353 0.2906 0.2906 0.2906 0.2906 2.5557 2.5557 2.5569 2.5569 3.2061 3.2061 3.2063 3.2063 4.8542 4.8542 4.8565 4.8565 5.2793 5.2793 5.2811 5.2811 6.1996 6.1996 6.1998 6.1998 8.0052 8.0052 8.0066 8.0066 9.4314 9.4314 9.4341 9.4341 k = 0.0208 0.0295 0.6124 ( 4846 PWs) bands (ev): -3.6795 -3.6795 -3.6795 -3.6795 -1.5018 -1.5018 -1.5017 -1.5017 0.2495 0.2495 0.2496 0.2496 2.5555 2.5555 2.5563 2.5563 3.1975 3.1975 3.1976 3.1976 4.8681 4.8681 4.8696 4.8696 5.3073 5.3073 5.3086 5.3086 6.2036 6.2036 6.2038 6.2038 7.9813 7.9813 7.9822 7.9822 9.4976 9.4976 9.5001 9.5001 k = 0.0104 0.0147 0.6124 ( 4850 PWs) bands (ev): -3.6834 -3.6834 -3.6833 -3.6833 -1.4808 -1.4808 -1.4808 -1.4808 0.2240 0.2240 0.2241 0.2241 2.5555 2.5555 2.5559 2.5559 3.1924 3.1924 3.1924 3.1924 4.8768 4.8768 4.8775 4.8775 5.3250 5.3250 5.3256 5.3256 6.2050 6.2050 6.2051 6.2051 7.9670 7.9670 7.9675 7.9675 9.5587 9.5587 9.5606 9.5606 k = 0.0000 0.0000 0.6124 ( 4842 PWs) bands (ev): -3.6846 -3.6846 -3.6846 -3.6846 -1.4736 -1.4736 -1.4736 -1.4736 0.2154 0.2154 0.2154 0.2154 2.5556 2.5556 2.5556 2.5556 3.1907 3.1907 3.1907 3.1907 4.8799 4.8799 4.8799 4.8799 5.3312 5.3312 5.3312 5.3312 6.2053 6.2053 6.2054 6.2054 7.9623 7.9623 7.9624 7.9624 9.5904 9.5904 9.5906 9.5906 Writing output data file Si.save init_run : 0.15s CPU 0.27s WALL ( 1 calls) electrons : 134.58s CPU 136.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 134.58s CPU 136.23s 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 : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 228 calls) cegterg : 120.76s CPU 122.04s WALL ( 446 calls) Called by sum_band: Called by *egterg: h_psi : 74.45s CPU 75.53s WALL ( 7813 calls) s_psi : 8.08s CPU 8.10s WALL ( 7813 calls) g_psi : 0.22s CPU 0.18s WALL ( 7139 calls) cdiaghg : 36.55s CPU 36.97s WALL ( 7367 calls) cegterg:over : 3.90s CPU 3.78s WALL ( 7139 calls) cegterg:upda : 4.07s CPU 4.02s WALL ( 7139 calls) cegterg:last : 1.66s CPU 1.70s WALL ( 1096 calls) cdiaghg:chol : 2.17s CPU 2.12s WALL ( 7367 calls) cdiaghg:inve : 1.13s CPU 1.12s WALL ( 7367 calls) cdiaghg:para : 2.02s CPU 2.12s WALL ( 14734 calls) Called by h_psi: h_psi:vloc : 58.35s CPU 59.25s WALL ( 7813 calls) h_psi:vnl : 15.94s CPU 16.12s WALL ( 7813 calls) add_vuspsi : 8.92s CPU 9.08s WALL ( 7813 calls) General routines calbec : 6.99s CPU 7.02s WALL ( 7813 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 55.41s CPU 56.33s WALL ( 522232 calls) davcio : 0.11s CPU 0.18s WALL ( 456 calls) Parallel routines fft_scatter : 18.25s CPU 18.59s WALL ( 522247 calls) PWSCF : 2m24.20s CPU 2m50.14s WALL This run was terminated on: 21:18:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=