Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:14:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Li.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 18 1939 1939 289 Max 64 64 19 1943 1943 293 Sum 2297 2297 649 69913 69913 10473 bravais-lattice index = 14 lattice parameter (alat) = 8.6272 a.u. unit-cell volume = 494.3037 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.627241 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 286 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 2) = ( 0.0083333 -0.0058926 0.0102062), wk = 0.0034965 k( 3) = ( 0.0166667 -0.0117851 0.0204124), wk = 0.0034965 k( 4) = ( 0.0250000 -0.0176777 0.0306186), wk = 0.0034965 k( 5) = ( 0.0333333 -0.0235702 0.0408248), wk = 0.0034965 k( 6) = ( 0.0416667 -0.0294628 0.0510310), wk = 0.0034965 k( 7) = ( 0.0500000 -0.0353553 0.0612372), wk = 0.0034965 k( 8) = ( 0.0583333 -0.0412479 0.0714434), wk = 0.0034965 k( 9) = ( 0.0666667 -0.0471405 0.0816497), wk = 0.0034965 k( 10) = ( 0.0750000 -0.0530330 0.0918559), wk = 0.0034965 k( 11) = ( 0.0833333 -0.0589256 0.1020621), wk = 0.0034965 k( 12) = ( 0.0916667 -0.0648181 0.1122683), wk = 0.0034965 k( 13) = ( 0.1000000 -0.0707107 0.1224745), wk = 0.0034965 k( 14) = ( 0.1083333 -0.0766032 0.1326807), wk = 0.0034965 k( 15) = ( 0.1166667 -0.0824958 0.1428869), wk = 0.0034965 k( 16) = ( 0.1250000 -0.0883883 0.1530931), wk = 0.0034965 k( 17) = ( 0.1333333 -0.0942809 0.1632993), wk = 0.0034965 k( 18) = ( 0.1416667 -0.1001735 0.1735055), wk = 0.0034965 k( 19) = ( 0.1500000 -0.1060660 0.1837117), wk = 0.0034965 k( 20) = ( 0.1583333 -0.1119586 0.1939179), wk = 0.0034965 k( 21) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0034965 k( 22) = ( 0.1750000 -0.1237437 0.2143304), wk = 0.0034965 k( 23) = ( 0.1833333 -0.1296362 0.2245366), wk = 0.0034965 k( 24) = ( 0.1916667 -0.1355288 0.2347428), wk = 0.0034965 k( 25) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0034965 k( 26) = ( 0.2083333 -0.1473139 0.2551552), wk = 0.0034965 k( 27) = ( 0.2166667 -0.1532065 0.2653614), wk = 0.0034965 k( 28) = ( 0.2250000 -0.1590990 0.2755676), wk = 0.0034965 k( 29) = ( 0.2333333 -0.1649916 0.2857738), wk = 0.0034965 k( 30) = ( 0.2416667 -0.1708841 0.2959800), wk = 0.0034965 k( 31) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0034965 k( 32) = ( 0.2583333 -0.1826692 0.3163924), wk = 0.0034965 k( 33) = ( 0.2666667 -0.1885618 0.3265986), wk = 0.0034965 k( 34) = ( 0.2750000 -0.1944544 0.3368048), wk = 0.0034965 k( 35) = ( 0.2833333 -0.2003469 0.3470110), wk = 0.0034965 k( 36) = ( 0.2916667 -0.2062395 0.3572173), wk = 0.0034965 k( 37) = ( 0.3000000 -0.2121320 0.3674235), wk = 0.0034965 k( 38) = ( 0.3083333 -0.2180246 0.3776297), wk = 0.0034965 k( 39) = ( 0.3166667 -0.2239171 0.3878359), wk = 0.0034965 k( 40) = ( 0.3250000 -0.2298097 0.3980421), wk = 0.0034965 k( 41) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0034965 k( 42) = ( 0.3416667 -0.2415948 0.4184545), wk = 0.0034965 k( 43) = ( 0.3500000 -0.2474874 0.4286607), wk = 0.0034965 k( 44) = ( 0.3583333 -0.2533799 0.4388669), wk = 0.0034965 k( 45) = ( 0.3666667 -0.2592725 0.4490731), wk = 0.0034965 k( 46) = ( 0.3750000 -0.2651650 0.4592793), wk = 0.0034965 k( 47) = ( 0.3833333 -0.2710576 0.4694855), wk = 0.0034965 k( 48) = ( 0.3916667 -0.2769502 0.4796917), wk = 0.0034965 k( 49) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0034965 k( 50) = ( 0.4083333 -0.2887353 0.5001042), wk = 0.0034965 k( 51) = ( 0.4166667 -0.2946278 0.5103104), wk = 0.0034965 k( 52) = ( 0.4250000 -0.3005204 0.5205166), wk = 0.0034965 k( 53) = ( 0.4333333 -0.3064129 0.5307228), wk = 0.0034965 k( 54) = ( 0.4416667 -0.3123055 0.5409290), wk = 0.0034965 k( 55) = ( 0.4500000 -0.3181981 0.5511352), wk = 0.0034965 k( 56) = ( 0.4583333 -0.3240906 0.5613414), wk = 0.0034965 k( 57) = ( 0.4666667 -0.3299832 0.5715476), wk = 0.0034965 k( 58) = ( 0.4750000 -0.3358757 0.5817538), wk = 0.0034965 k( 59) = ( 0.4833333 -0.3417683 0.5919600), wk = 0.0034965 k( 60) = ( 0.4916667 -0.3476608 0.6021662), wk = 0.0034965 k( 61) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0034965 k( 62) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0034965 k( 63) = ( 0.4883721 -0.3453312 0.6123724), wk = 0.0034965 k( 64) = ( 0.4767442 -0.3371090 0.6123724), wk = 0.0034965 k( 65) = ( 0.4651163 -0.3288869 0.6123724), wk = 0.0034965 k( 66) = ( 0.4534884 -0.3206647 0.6123724), wk = 0.0034965 k( 67) = ( 0.4418605 -0.3124425 0.6123724), wk = 0.0034965 k( 68) = ( 0.4302326 -0.3042204 0.6123724), wk = 0.0034965 k( 69) = ( 0.4186047 -0.2959982 0.6123724), wk = 0.0034965 k( 70) = ( 0.4069767 -0.2877760 0.6123724), wk = 0.0034965 k( 71) = ( 0.3953488 -0.2795538 0.6123724), wk = 0.0034965 k( 72) = ( 0.3837209 -0.2713317 0.6123724), wk = 0.0034965 k( 73) = ( 0.3720930 -0.2631095 0.6123724), wk = 0.0034965 k( 74) = ( 0.3604651 -0.2548873 0.6123724), wk = 0.0034965 k( 75) = ( 0.3488372 -0.2466652 0.6123724), wk = 0.0034965 k( 76) = ( 0.3372093 -0.2384430 0.6123724), wk = 0.0034965 k( 77) = ( 0.3255814 -0.2302208 0.6123724), wk = 0.0034965 k( 78) = ( 0.3139535 -0.2219986 0.6123724), wk = 0.0034965 k( 79) = ( 0.3023256 -0.2137765 0.6123724), wk = 0.0034965 k( 80) = ( 0.2906977 -0.2055543 0.6123724), wk = 0.0034965 k( 81) = ( 0.2790698 -0.1973321 0.6123724), wk = 0.0034965 k( 82) = ( 0.2674419 -0.1891100 0.6123724), wk = 0.0034965 k( 83) = ( 0.2558140 -0.1808878 0.6123724), wk = 0.0034965 k( 84) = ( 0.2441860 -0.1726656 0.6123724), wk = 0.0034965 k( 85) = ( 0.2325581 -0.1644434 0.6123724), wk = 0.0034965 k( 86) = ( 0.2209302 -0.1562213 0.6123724), wk = 0.0034965 k( 87) = ( 0.2093023 -0.1479991 0.6123724), wk = 0.0034965 k( 88) = ( 0.1976744 -0.1397769 0.6123724), wk = 0.0034965 k( 89) = ( 0.1860465 -0.1315547 0.6123724), wk = 0.0034965 k( 90) = ( 0.1744186 -0.1233326 0.6123724), wk = 0.0034965 k( 91) = ( 0.1627907 -0.1151104 0.6123724), wk = 0.0034965 k( 92) = ( 0.1511628 -0.1068882 0.6123724), wk = 0.0034965 k( 93) = ( 0.1395349 -0.0986661 0.6123724), wk = 0.0034965 k( 94) = ( 0.1279070 -0.0904439 0.6123724), wk = 0.0034965 k( 95) = ( 0.1162791 -0.0822217 0.6123724), wk = 0.0034965 k( 96) = ( 0.1046512 -0.0739995 0.6123724), wk = 0.0034965 k( 97) = ( 0.0930233 -0.0657774 0.6123724), wk = 0.0034965 k( 98) = ( 0.0813954 -0.0575552 0.6123724), wk = 0.0034965 k( 99) = ( 0.0697674 -0.0493330 0.6123724), wk = 0.0034965 k( 100) = ( 0.0581395 -0.0411109 0.6123724), wk = 0.0034965 k( 101) = ( 0.0465116 -0.0328887 0.6123724), wk = 0.0034965 k( 102) = ( 0.0348837 -0.0246665 0.6123724), wk = 0.0034965 k( 103) = ( 0.0232558 -0.0164443 0.6123724), wk = 0.0034965 k( 104) = ( 0.0116279 -0.0082222 0.6123724), wk = 0.0034965 k( 105) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0034965 k( 106) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0034965 k( 107) = ( 0.0000000 0.0000000 0.5981312), wk = 0.0034965 k( 108) = ( 0.0000000 0.0000000 0.5838900), wk = 0.0034965 k( 109) = ( 0.0000000 0.0000000 0.5696488), wk = 0.0034965 k( 110) = ( 0.0000000 0.0000000 0.5554076), wk = 0.0034965 k( 111) = ( 0.0000000 0.0000000 0.5411663), wk = 0.0034965 k( 112) = ( 0.0000000 0.0000000 0.5269251), wk = 0.0034965 k( 113) = ( 0.0000000 0.0000000 0.5126839), wk = 0.0034965 k( 114) = ( 0.0000000 0.0000000 0.4984427), wk = 0.0034965 k( 115) = ( 0.0000000 0.0000000 0.4842015), wk = 0.0034965 k( 116) = ( 0.0000000 0.0000000 0.4699602), wk = 0.0034965 k( 117) = ( 0.0000000 0.0000000 0.4557190), wk = 0.0034965 k( 118) = ( 0.0000000 0.0000000 0.4414778), wk = 0.0034965 k( 119) = ( 0.0000000 0.0000000 0.4272366), wk = 0.0034965 k( 120) = ( 0.0000000 0.0000000 0.4129954), wk = 0.0034965 k( 121) = ( 0.0000000 0.0000000 0.3987541), wk = 0.0034965 k( 122) = ( 0.0000000 0.0000000 0.3845129), wk = 0.0034965 k( 123) = ( 0.0000000 0.0000000 0.3702717), wk = 0.0034965 k( 124) = ( 0.0000000 0.0000000 0.3560305), wk = 0.0034965 k( 125) = ( 0.0000000 0.0000000 0.3417893), wk = 0.0034965 k( 126) = ( 0.0000000 0.0000000 0.3275480), wk = 0.0034965 k( 127) = ( 0.0000000 0.0000000 0.3133068), wk = 0.0034965 k( 128) = ( 0.0000000 0.0000000 0.2990656), wk = 0.0034965 k( 129) = ( 0.0000000 0.0000000 0.2848244), wk = 0.0034965 k( 130) = ( 0.0000000 0.0000000 0.2705832), wk = 0.0034965 k( 131) = ( 0.0000000 0.0000000 0.2563420), wk = 0.0034965 k( 132) = ( 0.0000000 0.0000000 0.2421007), wk = 0.0034965 k( 133) = ( 0.0000000 0.0000000 0.2278595), wk = 0.0034965 k( 134) = ( 0.0000000 0.0000000 0.2136183), wk = 0.0034965 k( 135) = ( 0.0000000 0.0000000 0.1993771), wk = 0.0034965 k( 136) = ( 0.0000000 0.0000000 0.1851359), wk = 0.0034965 k( 137) = ( 0.0000000 0.0000000 0.1708946), wk = 0.0034965 k( 138) = ( 0.0000000 0.0000000 0.1566534), wk = 0.0034965 k( 139) = ( 0.0000000 0.0000000 0.1424122), wk = 0.0034965 k( 140) = ( 0.0000000 0.0000000 0.1281710), wk = 0.0034965 k( 141) = ( 0.0000000 0.0000000 0.1139298), wk = 0.0034965 k( 142) = ( 0.0000000 0.0000000 0.0996885), wk = 0.0034965 k( 143) = ( 0.0000000 0.0000000 0.0854473), wk = 0.0034965 k( 144) = ( 0.0000000 0.0000000 0.0712061), wk = 0.0034965 k( 145) = ( 0.0000000 0.0000000 0.0569649), wk = 0.0034965 k( 146) = ( 0.0000000 0.0000000 0.0427237), wk = 0.0034965 k( 147) = ( 0.0000000 0.0000000 0.0284824), wk = 0.0034965 k( 148) = ( 0.0000000 0.0000000 0.0142412), wk = 0.0034965 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 151) = ( 0.0048077 0.0067991 0.0117764), wk = 0.0034965 k( 152) = ( 0.0096154 0.0135982 0.0235528), wk = 0.0034965 k( 153) = ( 0.0144231 0.0203973 0.0353292), wk = 0.0034965 k( 154) = ( 0.0192308 0.0271964 0.0471056), wk = 0.0034965 k( 155) = ( 0.0240385 0.0339955 0.0588820), wk = 0.0034965 k( 156) = ( 0.0288462 0.0407946 0.0706583), wk = 0.0034965 k( 157) = ( 0.0336538 0.0475937 0.0824348), wk = 0.0034965 k( 158) = ( 0.0384615 0.0543928 0.0942111), wk = 0.0034965 k( 159) = ( 0.0432692 0.0611919 0.1059875), wk = 0.0034965 k( 160) = ( 0.0480769 0.0679910 0.1177639), wk = 0.0034965 k( 161) = ( 0.0528846 0.0747901 0.1295403), wk = 0.0034965 k( 162) = ( 0.0576923 0.0815892 0.1413167), wk = 0.0034965 k( 163) = ( 0.0625000 0.0883883 0.1530931), wk = 0.0034965 k( 164) = ( 0.0673077 0.0951874 0.1648695), wk = 0.0034965 k( 165) = ( 0.0721154 0.1019865 0.1766459), wk = 0.0034965 k( 166) = ( 0.0769231 0.1087857 0.1884223), wk = 0.0034965 k( 167) = ( 0.0817308 0.1155848 0.2001987), wk = 0.0034965 k( 168) = ( 0.0865385 0.1223839 0.2119751), wk = 0.0034965 k( 169) = ( 0.0913462 0.1291830 0.2237515), wk = 0.0034965 k( 170) = ( 0.0961538 0.1359821 0.2355279), wk = 0.0034965 k( 171) = ( 0.1009615 0.1427812 0.2473043), wk = 0.0034965 k( 172) = ( 0.1057692 0.1495803 0.2590806), wk = 0.0034965 k( 173) = ( 0.1105769 0.1563794 0.2708570), wk = 0.0034965 k( 174) = ( 0.1153846 0.1631785 0.2826334), wk = 0.0034965 k( 175) = ( 0.1201923 0.1699776 0.2944098), wk = 0.0034965 k( 176) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0034965 k( 177) = ( 0.1298077 0.1835758 0.3179626), wk = 0.0034965 k( 178) = ( 0.1346154 0.1903749 0.3297390), wk = 0.0034965 k( 179) = ( 0.1394231 0.1971740 0.3415154), wk = 0.0034965 k( 180) = ( 0.1442308 0.2039731 0.3532918), wk = 0.0034965 k( 181) = ( 0.1490385 0.2107722 0.3650682), wk = 0.0034965 k( 182) = ( 0.1538461 0.2175713 0.3768446), wk = 0.0034965 k( 183) = ( 0.1586539 0.2243704 0.3886210), wk = 0.0034965 k( 184) = ( 0.1634615 0.2311695 0.4003974), wk = 0.0034965 k( 185) = ( 0.1682692 0.2379686 0.4121738), wk = 0.0034965 k( 186) = ( 0.1730769 0.2447677 0.4239501), wk = 0.0034965 k( 187) = ( 0.1778846 0.2515668 0.4357266), wk = 0.0034965 k( 188) = ( 0.1826923 0.2583659 0.4475029), wk = 0.0034965 k( 189) = ( 0.1875000 0.2651650 0.4592793), wk = 0.0034965 k( 190) = ( 0.1923077 0.2719641 0.4710557), wk = 0.0034965 k( 191) = ( 0.1971154 0.2787632 0.4828321), wk = 0.0034965 k( 192) = ( 0.2019231 0.2855624 0.4946085), wk = 0.0034965 k( 193) = ( 0.2067308 0.2923615 0.5063849), wk = 0.0034965 k( 194) = ( 0.2115385 0.2991606 0.5181613), wk = 0.0034965 k( 195) = ( 0.2163461 0.3059597 0.5299377), wk = 0.0034965 k( 196) = ( 0.2211539 0.3127588 0.5417141), wk = 0.0034965 k( 197) = ( 0.2259615 0.3195579 0.5534905), wk = 0.0034965 k( 198) = ( 0.2307692 0.3263570 0.5652669), wk = 0.0034965 k( 199) = ( 0.2355769 0.3331561 0.5770432), wk = 0.0034965 k( 200) = ( 0.2403846 0.3399552 0.5888197), wk = 0.0034965 k( 201) = ( 0.2451923 0.3467543 0.6005960), wk = 0.0034965 k( 202) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0034965 k( 203) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0034965 k( 204) = ( 0.2548077 0.3399552 0.6123724), wk = 0.0034965 k( 205) = ( 0.2596154 0.3263570 0.6123724), wk = 0.0034965 k( 206) = ( 0.2644231 0.3127588 0.6123724), wk = 0.0034965 k( 207) = ( 0.2692308 0.2991606 0.6123724), wk = 0.0034965 k( 208) = ( 0.2740385 0.2855624 0.6123724), wk = 0.0034965 k( 209) = ( 0.2788462 0.2719641 0.6123724), wk = 0.0034965 k( 210) = ( 0.2836538 0.2583659 0.6123724), wk = 0.0034965 k( 211) = ( 0.2884615 0.2447677 0.6123724), wk = 0.0034965 k( 212) = ( 0.2932692 0.2311695 0.6123724), wk = 0.0034965 k( 213) = ( 0.2980769 0.2175713 0.6123724), wk = 0.0034965 k( 214) = ( 0.3028846 0.2039731 0.6123724), wk = 0.0034965 k( 215) = ( 0.3076923 0.1903749 0.6123724), wk = 0.0034965 k( 216) = ( 0.3125000 0.1767767 0.6123724), wk = 0.0034965 k( 217) = ( 0.3173077 0.1631785 0.6123724), wk = 0.0034965 k( 218) = ( 0.3221154 0.1495803 0.6123724), wk = 0.0034965 k( 219) = ( 0.3269231 0.1359821 0.6123724), wk = 0.0034965 k( 220) = ( 0.3317308 0.1223839 0.6123724), wk = 0.0034965 k( 221) = ( 0.3365385 0.1087857 0.6123724), wk = 0.0034965 k( 222) = ( 0.3413462 0.0951875 0.6123724), wk = 0.0034965 k( 223) = ( 0.3461538 0.0815892 0.6123724), wk = 0.0034965 k( 224) = ( 0.3509615 0.0679910 0.6123724), wk = 0.0034965 k( 225) = ( 0.3557692 0.0543928 0.6123724), wk = 0.0034965 k( 226) = ( 0.3605769 0.0407946 0.6123724), wk = 0.0034965 k( 227) = ( 0.3653846 0.0271964 0.6123724), wk = 0.0034965 k( 228) = ( 0.3701923 0.0135982 0.6123724), wk = 0.0034965 k( 229) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0034965 k( 230) = ( 0.3798077 -0.0135982 0.6123724), wk = 0.0034965 k( 231) = ( 0.3846154 -0.0271964 0.6123724), wk = 0.0034965 k( 232) = ( 0.3894231 -0.0407946 0.6123724), wk = 0.0034965 k( 233) = ( 0.3942308 -0.0543928 0.6123724), wk = 0.0034965 k( 234) = ( 0.3990385 -0.0679910 0.6123724), wk = 0.0034965 k( 235) = ( 0.4038462 -0.0815892 0.6123724), wk = 0.0034965 k( 236) = ( 0.4086538 -0.0951875 0.6123724), wk = 0.0034965 k( 237) = ( 0.4134615 -0.1087857 0.6123724), wk = 0.0034965 k( 238) = ( 0.4182692 -0.1223839 0.6123724), wk = 0.0034965 k( 239) = ( 0.4230769 -0.1359821 0.6123724), wk = 0.0034965 k( 240) = ( 0.4278846 -0.1495803 0.6123724), wk = 0.0034965 k( 241) = ( 0.4326923 -0.1631785 0.6123724), wk = 0.0034965 k( 242) = ( 0.4375000 -0.1767767 0.6123724), wk = 0.0034965 k( 243) = ( 0.4423077 -0.1903749 0.6123724), wk = 0.0034965 k( 244) = ( 0.4471154 -0.2039731 0.6123724), wk = 0.0034965 k( 245) = ( 0.4519231 -0.2175713 0.6123724), wk = 0.0034965 k( 246) = ( 0.4567308 -0.2311695 0.6123724), wk = 0.0034965 k( 247) = ( 0.4615385 -0.2447677 0.6123724), wk = 0.0034965 k( 248) = ( 0.4663462 -0.2583659 0.6123724), wk = 0.0034965 k( 249) = ( 0.4711538 -0.2719641 0.6123724), wk = 0.0034965 k( 250) = ( 0.4759615 -0.2855624 0.6123724), wk = 0.0034965 k( 251) = ( 0.4807692 -0.2991606 0.6123724), wk = 0.0034965 k( 252) = ( 0.4855769 -0.3127588 0.6123724), wk = 0.0034965 k( 253) = ( 0.4903846 -0.3263570 0.6123724), wk = 0.0034965 k( 254) = ( 0.4951923 -0.3399552 0.6123724), wk = 0.0034965 k( 255) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0034965 k( 256) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0034965 k( 257) = ( 0.2416667 0.3417683 0.6123724), wk = 0.0034965 k( 258) = ( 0.2333333 0.3299832 0.6123724), wk = 0.0034965 k( 259) = ( 0.2250000 0.3181981 0.6123724), wk = 0.0034965 k( 260) = ( 0.2166667 0.3064129 0.6123724), wk = 0.0034965 k( 261) = ( 0.2083333 0.2946278 0.6123724), wk = 0.0034965 k( 262) = ( 0.2000000 0.2828427 0.6123724), wk = 0.0034965 k( 263) = ( 0.1916667 0.2710576 0.6123724), wk = 0.0034965 k( 264) = ( 0.1833333 0.2592725 0.6123724), wk = 0.0034965 k( 265) = ( 0.1750000 0.2474874 0.6123724), wk = 0.0034965 k( 266) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0034965 k( 267) = ( 0.1583333 0.2239171 0.6123724), wk = 0.0034965 k( 268) = ( 0.1500000 0.2121320 0.6123724), wk = 0.0034965 k( 269) = ( 0.1416667 0.2003469 0.6123724), wk = 0.0034965 k( 270) = ( 0.1333333 0.1885618 0.6123724), wk = 0.0034965 k( 271) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0034965 k( 272) = ( 0.1166667 0.1649916 0.6123724), wk = 0.0034965 k( 273) = ( 0.1083333 0.1532065 0.6123724), wk = 0.0034965 k( 274) = ( 0.1000000 0.1414214 0.6123724), wk = 0.0034965 k( 275) = ( 0.0916667 0.1296362 0.6123724), wk = 0.0034965 k( 276) = ( 0.0833333 0.1178511 0.6123724), wk = 0.0034965 k( 277) = ( 0.0750000 0.1060660 0.6123724), wk = 0.0034965 k( 278) = ( 0.0666667 0.0942809 0.6123724), wk = 0.0034965 k( 279) = ( 0.0583333 0.0824958 0.6123724), wk = 0.0034965 k( 280) = ( 0.0500000 0.0707107 0.6123724), wk = 0.0034965 k( 281) = ( 0.0416667 0.0589256 0.6123724), wk = 0.0034965 k( 282) = ( 0.0333333 0.0471404 0.6123724), wk = 0.0034965 k( 283) = ( 0.0250000 0.0353553 0.6123724), wk = 0.0034965 k( 284) = ( 0.0166667 0.0235702 0.6123724), wk = 0.0034965 k( 285) = ( 0.0083333 0.0117851 0.6123724), wk = 0.0034965 k( 286) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0034965 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 2) = ( 0.0083333 -0.0083333 0.0083333), wk = 0.0034965 k( 3) = ( 0.0166667 -0.0166667 0.0166667), wk = 0.0034965 k( 4) = ( 0.0250000 -0.0250000 0.0250000), wk = 0.0034965 k( 5) = ( 0.0333333 -0.0333333 0.0333333), wk = 0.0034965 k( 6) = ( 0.0416667 -0.0416667 0.0416667), wk = 0.0034965 k( 7) = ( 0.0500000 -0.0500000 0.0500000), wk = 0.0034965 k( 8) = ( 0.0583333 -0.0583333 0.0583333), wk = 0.0034965 k( 9) = ( 0.0666667 -0.0666667 0.0666667), wk = 0.0034965 k( 10) = ( 0.0750000 -0.0750000 0.0750000), wk = 0.0034965 k( 11) = ( 0.0833333 -0.0833333 0.0833333), wk = 0.0034965 k( 12) = ( 0.0916667 -0.0916667 0.0916667), wk = 0.0034965 k( 13) = ( 0.1000000 -0.1000000 0.1000000), wk = 0.0034965 k( 14) = ( 0.1083333 -0.1083333 0.1083333), wk = 0.0034965 k( 15) = ( 0.1166667 -0.1166667 0.1166667), wk = 0.0034965 k( 16) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0034965 k( 17) = ( 0.1333333 -0.1333333 0.1333333), wk = 0.0034965 k( 18) = ( 0.1416667 -0.1416667 0.1416667), wk = 0.0034965 k( 19) = ( 0.1500000 -0.1500000 0.1500000), wk = 0.0034965 k( 20) = ( 0.1583333 -0.1583333 0.1583333), wk = 0.0034965 k( 21) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0034965 k( 22) = ( 0.1750000 -0.1750000 0.1750000), wk = 0.0034965 k( 23) = ( 0.1833333 -0.1833333 0.1833333), wk = 0.0034965 k( 24) = ( 0.1916667 -0.1916667 0.1916667), wk = 0.0034965 k( 25) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0034965 k( 26) = ( 0.2083333 -0.2083333 0.2083333), wk = 0.0034965 k( 27) = ( 0.2166667 -0.2166667 0.2166667), wk = 0.0034965 k( 28) = ( 0.2250000 -0.2250000 0.2250000), wk = 0.0034965 k( 29) = ( 0.2333333 -0.2333333 0.2333333), wk = 0.0034965 k( 30) = ( 0.2416667 -0.2416667 0.2416667), wk = 0.0034965 k( 31) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0034965 k( 32) = ( 0.2583333 -0.2583333 0.2583333), wk = 0.0034965 k( 33) = ( 0.2666667 -0.2666667 0.2666667), wk = 0.0034965 k( 34) = ( 0.2750000 -0.2750000 0.2750000), wk = 0.0034965 k( 35) = ( 0.2833333 -0.2833333 0.2833333), wk = 0.0034965 k( 36) = ( 0.2916667 -0.2916667 0.2916667), wk = 0.0034965 k( 37) = ( 0.3000000 -0.3000000 0.3000000), wk = 0.0034965 k( 38) = ( 0.3083333 -0.3083333 0.3083333), wk = 0.0034965 k( 39) = ( 0.3166667 -0.3166667 0.3166667), wk = 0.0034965 k( 40) = ( 0.3250000 -0.3250000 0.3250000), wk = 0.0034965 k( 41) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0034965 k( 42) = ( 0.3416667 -0.3416667 0.3416667), wk = 0.0034965 k( 43) = ( 0.3500000 -0.3500000 0.3500000), wk = 0.0034965 k( 44) = ( 0.3583333 -0.3583333 0.3583333), wk = 0.0034965 k( 45) = ( 0.3666667 -0.3666667 0.3666667), wk = 0.0034965 k( 46) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0034965 k( 47) = ( 0.3833333 -0.3833333 0.3833333), wk = 0.0034965 k( 48) = ( 0.3916667 -0.3916667 0.3916667), wk = 0.0034965 k( 49) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0034965 k( 50) = ( 0.4083333 -0.4083333 0.4083333), wk = 0.0034965 k( 51) = ( 0.4166667 -0.4166667 0.4166667), wk = 0.0034965 k( 52) = ( 0.4250000 -0.4250000 0.4250000), wk = 0.0034965 k( 53) = ( 0.4333333 -0.4333333 0.4333333), wk = 0.0034965 k( 54) = ( 0.4416667 -0.4416667 0.4416667), wk = 0.0034965 k( 55) = ( 0.4500000 -0.4500000 0.4500000), wk = 0.0034965 k( 56) = ( 0.4583333 -0.4583333 0.4583333), wk = 0.0034965 k( 57) = ( 0.4666667 -0.4666667 0.4666667), wk = 0.0034965 k( 58) = ( 0.4750000 -0.4750000 0.4750000), wk = 0.0034965 k( 59) = ( 0.4833333 -0.4833333 0.4833333), wk = 0.0034965 k( 60) = ( 0.4916667 -0.4916667 0.4916667), wk = 0.0034965 k( 61) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0034965 k( 62) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0034965 k( 63) = ( 0.4883721 -0.4883721 0.5000000), wk = 0.0034965 k( 64) = ( 0.4767442 -0.4767442 0.5000000), wk = 0.0034965 k( 65) = ( 0.4651163 -0.4651163 0.5000000), wk = 0.0034965 k( 66) = ( 0.4534884 -0.4534884 0.5000000), wk = 0.0034965 k( 67) = ( 0.4418605 -0.4418605 0.5000000), wk = 0.0034965 k( 68) = ( 0.4302326 -0.4302326 0.5000000), wk = 0.0034965 k( 69) = ( 0.4186047 -0.4186047 0.5000000), wk = 0.0034965 k( 70) = ( 0.4069767 -0.4069767 0.5000000), wk = 0.0034965 k( 71) = ( 0.3953488 -0.3953488 0.5000000), wk = 0.0034965 k( 72) = ( 0.3837209 -0.3837209 0.5000000), wk = 0.0034965 k( 73) = ( 0.3720930 -0.3720930 0.5000000), wk = 0.0034965 k( 74) = ( 0.3604651 -0.3604651 0.5000000), wk = 0.0034965 k( 75) = ( 0.3488372 -0.3488372 0.5000000), wk = 0.0034965 k( 76) = ( 0.3372093 -0.3372093 0.5000000), wk = 0.0034965 k( 77) = ( 0.3255814 -0.3255814 0.5000000), wk = 0.0034965 k( 78) = ( 0.3139535 -0.3139535 0.5000000), wk = 0.0034965 k( 79) = ( 0.3023256 -0.3023256 0.5000000), wk = 0.0034965 k( 80) = ( 0.2906977 -0.2906977 0.5000000), wk = 0.0034965 k( 81) = ( 0.2790698 -0.2790698 0.5000000), wk = 0.0034965 k( 82) = ( 0.2674419 -0.2674419 0.5000000), wk = 0.0034965 k( 83) = ( 0.2558140 -0.2558140 0.5000000), wk = 0.0034965 k( 84) = ( 0.2441860 -0.2441860 0.5000000), wk = 0.0034965 k( 85) = ( 0.2325581 -0.2325581 0.5000000), wk = 0.0034965 k( 86) = ( 0.2209302 -0.2209302 0.5000000), wk = 0.0034965 k( 87) = ( 0.2093023 -0.2093023 0.5000000), wk = 0.0034965 k( 88) = ( 0.1976744 -0.1976744 0.5000000), wk = 0.0034965 k( 89) = ( 0.1860465 -0.1860465 0.5000000), wk = 0.0034965 k( 90) = ( 0.1744186 -0.1744186 0.5000000), wk = 0.0034965 k( 91) = ( 0.1627907 -0.1627907 0.5000000), wk = 0.0034965 k( 92) = ( 0.1511628 -0.1511628 0.5000000), wk = 0.0034965 k( 93) = ( 0.1395349 -0.1395349 0.5000000), wk = 0.0034965 k( 94) = ( 0.1279070 -0.1279070 0.5000000), wk = 0.0034965 k( 95) = ( 0.1162791 -0.1162791 0.5000000), wk = 0.0034965 k( 96) = ( 0.1046512 -0.1046512 0.5000000), wk = 0.0034965 k( 97) = ( 0.0930233 -0.0930233 0.5000000), wk = 0.0034965 k( 98) = ( 0.0813954 -0.0813954 0.5000000), wk = 0.0034965 k( 99) = ( 0.0697674 -0.0697674 0.5000000), wk = 0.0034965 k( 100) = ( 0.0581395 -0.0581395 0.5000000), wk = 0.0034965 k( 101) = ( 0.0465116 -0.0465116 0.5000000), wk = 0.0034965 k( 102) = ( 0.0348837 -0.0348837 0.5000000), wk = 0.0034965 k( 103) = ( 0.0232558 -0.0232558 0.5000000), wk = 0.0034965 k( 104) = ( 0.0116279 -0.0116279 0.5000000), wk = 0.0034965 k( 105) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034965 k( 106) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034965 k( 107) = ( 0.0000000 0.0000000 0.4883721), wk = 0.0034965 k( 108) = ( 0.0000000 0.0000000 0.4767442), wk = 0.0034965 k( 109) = ( 0.0000000 0.0000000 0.4651163), wk = 0.0034965 k( 110) = ( 0.0000000 0.0000000 0.4534884), wk = 0.0034965 k( 111) = ( 0.0000000 0.0000000 0.4418605), wk = 0.0034965 k( 112) = ( 0.0000000 0.0000000 0.4302326), wk = 0.0034965 k( 113) = ( 0.0000000 0.0000000 0.4186047), wk = 0.0034965 k( 114) = ( 0.0000000 0.0000000 0.4069767), wk = 0.0034965 k( 115) = ( 0.0000000 0.0000000 0.3953488), wk = 0.0034965 k( 116) = ( 0.0000000 0.0000000 0.3837209), wk = 0.0034965 k( 117) = ( 0.0000000 0.0000000 0.3720930), wk = 0.0034965 k( 118) = ( 0.0000000 0.0000000 0.3604651), wk = 0.0034965 k( 119) = ( 0.0000000 0.0000000 0.3488372), wk = 0.0034965 k( 120) = ( 0.0000000 0.0000000 0.3372093), wk = 0.0034965 k( 121) = ( 0.0000000 0.0000000 0.3255814), wk = 0.0034965 k( 122) = ( 0.0000000 0.0000000 0.3139535), wk = 0.0034965 k( 123) = ( 0.0000000 0.0000000 0.3023256), wk = 0.0034965 k( 124) = ( 0.0000000 0.0000000 0.2906977), wk = 0.0034965 k( 125) = ( 0.0000000 0.0000000 0.2790698), wk = 0.0034965 k( 126) = ( 0.0000000 0.0000000 0.2674419), wk = 0.0034965 k( 127) = ( 0.0000000 0.0000000 0.2558140), wk = 0.0034965 k( 128) = ( 0.0000000 0.0000000 0.2441861), wk = 0.0034965 k( 129) = ( 0.0000000 0.0000000 0.2325581), wk = 0.0034965 k( 130) = ( 0.0000000 0.0000000 0.2209302), wk = 0.0034965 k( 131) = ( 0.0000000 0.0000000 0.2093023), wk = 0.0034965 k( 132) = ( 0.0000000 0.0000000 0.1976744), wk = 0.0034965 k( 133) = ( 0.0000000 0.0000000 0.1860465), wk = 0.0034965 k( 134) = ( 0.0000000 0.0000000 0.1744186), wk = 0.0034965 k( 135) = ( 0.0000000 0.0000000 0.1627907), wk = 0.0034965 k( 136) = ( 0.0000000 0.0000000 0.1511628), wk = 0.0034965 k( 137) = ( 0.0000000 0.0000000 0.1395349), wk = 0.0034965 k( 138) = ( 0.0000000 0.0000000 0.1279070), wk = 0.0034965 k( 139) = ( 0.0000000 0.0000000 0.1162791), wk = 0.0034965 k( 140) = ( 0.0000000 0.0000000 0.1046512), wk = 0.0034965 k( 141) = ( 0.0000000 0.0000000 0.0930233), wk = 0.0034965 k( 142) = ( 0.0000000 0.0000000 0.0813954), wk = 0.0034965 k( 143) = ( 0.0000000 0.0000000 0.0697674), wk = 0.0034965 k( 144) = ( 0.0000000 0.0000000 0.0581395), wk = 0.0034965 k( 145) = ( 0.0000000 0.0000000 0.0465116), wk = 0.0034965 k( 146) = ( 0.0000000 0.0000000 0.0348837), wk = 0.0034965 k( 147) = ( 0.0000000 0.0000000 0.0232558), wk = 0.0034965 k( 148) = ( 0.0000000 0.0000000 0.0116279), wk = 0.0034965 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 151) = ( 0.0048077 0.0048077 0.0048077), wk = 0.0034965 k( 152) = ( 0.0096154 0.0096154 0.0096154), wk = 0.0034965 k( 153) = ( 0.0144231 0.0144231 0.0144231), wk = 0.0034965 k( 154) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0034965 k( 155) = ( 0.0240385 0.0240385 0.0240385), wk = 0.0034965 k( 156) = ( 0.0288462 0.0288462 0.0288461), wk = 0.0034965 k( 157) = ( 0.0336538 0.0336539 0.0336538), wk = 0.0034965 k( 158) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0034965 k( 159) = ( 0.0432692 0.0432692 0.0432692), wk = 0.0034965 k( 160) = ( 0.0480769 0.0480769 0.0480769), wk = 0.0034965 k( 161) = ( 0.0528846 0.0528846 0.0528846), wk = 0.0034965 k( 162) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0034965 k( 163) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0034965 k( 164) = ( 0.0673077 0.0673077 0.0673077), wk = 0.0034965 k( 165) = ( 0.0721154 0.0721154 0.0721154), wk = 0.0034965 k( 166) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0034965 k( 167) = ( 0.0817308 0.0817308 0.0817308), wk = 0.0034965 k( 168) = ( 0.0865385 0.0865385 0.0865385), wk = 0.0034965 k( 169) = ( 0.0913462 0.0913462 0.0913462), wk = 0.0034965 k( 170) = ( 0.0961538 0.0961539 0.0961539), wk = 0.0034965 k( 171) = ( 0.1009615 0.1009615 0.1009615), wk = 0.0034965 k( 172) = ( 0.1057692 0.1057692 0.1057692), wk = 0.0034965 k( 173) = ( 0.1105769 0.1105769 0.1105769), wk = 0.0034965 k( 174) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0034965 k( 175) = ( 0.1201923 0.1201923 0.1201923), wk = 0.0034965 k( 176) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0034965 k( 177) = ( 0.1298077 0.1298077 0.1298077), wk = 0.0034965 k( 178) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0034965 k( 179) = ( 0.1394231 0.1394231 0.1394231), wk = 0.0034965 k( 180) = ( 0.1442308 0.1442308 0.1442308), wk = 0.0034965 k( 181) = ( 0.1490385 0.1490385 0.1490385), wk = 0.0034965 k( 182) = ( 0.1538461 0.1538461 0.1538462), wk = 0.0034965 k( 183) = ( 0.1586539 0.1586539 0.1586539), wk = 0.0034965 k( 184) = ( 0.1634615 0.1634615 0.1634615), wk = 0.0034965 k( 185) = ( 0.1682692 0.1682692 0.1682692), wk = 0.0034965 k( 186) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0034965 k( 187) = ( 0.1778846 0.1778846 0.1778846), wk = 0.0034965 k( 188) = ( 0.1826923 0.1826923 0.1826923), wk = 0.0034965 k( 189) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0034965 k( 190) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0034965 k( 191) = ( 0.1971154 0.1971154 0.1971154), wk = 0.0034965 k( 192) = ( 0.2019231 0.2019231 0.2019231), wk = 0.0034965 k( 193) = ( 0.2067308 0.2067308 0.2067308), wk = 0.0034965 k( 194) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0034965 k( 195) = ( 0.2163461 0.2163462 0.2163461), wk = 0.0034965 k( 196) = ( 0.2211539 0.2211539 0.2211539), wk = 0.0034965 k( 197) = ( 0.2259615 0.2259615 0.2259615), wk = 0.0034965 k( 198) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0034965 k( 199) = ( 0.2355769 0.2355769 0.2355769), wk = 0.0034965 k( 200) = ( 0.2403846 0.2403846 0.2403846), wk = 0.0034965 k( 201) = ( 0.2451923 0.2451923 0.2451923), wk = 0.0034965 k( 202) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034965 k( 203) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034965 k( 204) = ( 0.2548077 0.2355769 0.2548077), wk = 0.0034965 k( 205) = ( 0.2596154 0.2211539 0.2596154), wk = 0.0034965 k( 206) = ( 0.2644231 0.2067308 0.2644231), wk = 0.0034965 k( 207) = ( 0.2692308 0.1923077 0.2692308), wk = 0.0034965 k( 208) = ( 0.2740385 0.1778846 0.2740385), wk = 0.0034965 k( 209) = ( 0.2788462 0.1634615 0.2788462), wk = 0.0034965 k( 210) = ( 0.2836538 0.1490385 0.2836538), wk = 0.0034965 k( 211) = ( 0.2884615 0.1346154 0.2884615), wk = 0.0034965 k( 212) = ( 0.2932692 0.1201923 0.2932692), wk = 0.0034965 k( 213) = ( 0.2980769 0.1057692 0.2980769), wk = 0.0034965 k( 214) = ( 0.3028846 0.0913462 0.3028846), wk = 0.0034965 k( 215) = ( 0.3076923 0.0769231 0.3076923), wk = 0.0034965 k( 216) = ( 0.3125000 0.0625000 0.3125000), wk = 0.0034965 k( 217) = ( 0.3173077 0.0480769 0.3173077), wk = 0.0034965 k( 218) = ( 0.3221154 0.0336539 0.3221154), wk = 0.0034965 k( 219) = ( 0.3269231 0.0192308 0.3269231), wk = 0.0034965 k( 220) = ( 0.3317308 0.0048077 0.3317308), wk = 0.0034965 k( 221) = ( 0.3365385 -0.0096154 0.3365385), wk = 0.0034965 k( 222) = ( 0.3413462 -0.0240385 0.3413462), wk = 0.0034965 k( 223) = ( 0.3461538 -0.0384615 0.3461539), wk = 0.0034965 k( 224) = ( 0.3509615 -0.0528846 0.3509615), wk = 0.0034965 k( 225) = ( 0.3557692 -0.0673077 0.3557692), wk = 0.0034965 k( 226) = ( 0.3605769 -0.0817308 0.3605769), wk = 0.0034965 k( 227) = ( 0.3653846 -0.0961538 0.3653846), wk = 0.0034965 k( 228) = ( 0.3701923 -0.1105769 0.3701923), wk = 0.0034965 k( 229) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0034965 k( 230) = ( 0.3798077 -0.1394231 0.3798077), wk = 0.0034965 k( 231) = ( 0.3846154 -0.1538461 0.3846154), wk = 0.0034965 k( 232) = ( 0.3894231 -0.1682692 0.3894231), wk = 0.0034965 k( 233) = ( 0.3942308 -0.1826923 0.3942308), wk = 0.0034965 k( 234) = ( 0.3990385 -0.1971154 0.3990385), wk = 0.0034965 k( 235) = ( 0.4038462 -0.2115385 0.4038462), wk = 0.0034965 k( 236) = ( 0.4086538 -0.2259615 0.4086538), wk = 0.0034965 k( 237) = ( 0.4134615 -0.2403846 0.4134615), wk = 0.0034965 k( 238) = ( 0.4182692 -0.2548077 0.4182692), wk = 0.0034965 k( 239) = ( 0.4230769 -0.2692308 0.4230769), wk = 0.0034965 k( 240) = ( 0.4278846 -0.2836538 0.4278846), wk = 0.0034965 k( 241) = ( 0.4326923 -0.2980769 0.4326923), wk = 0.0034965 k( 242) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0034965 k( 243) = ( 0.4423077 -0.3269231 0.4423077), wk = 0.0034965 k( 244) = ( 0.4471154 -0.3413461 0.4471154), wk = 0.0034965 k( 245) = ( 0.4519231 -0.3557692 0.4519231), wk = 0.0034965 k( 246) = ( 0.4567308 -0.3701923 0.4567308), wk = 0.0034965 k( 247) = ( 0.4615385 -0.3846154 0.4615385), wk = 0.0034965 k( 248) = ( 0.4663462 -0.3990385 0.4663462), wk = 0.0034965 k( 249) = ( 0.4711538 -0.4134615 0.4711539), wk = 0.0034965 k( 250) = ( 0.4759615 -0.4278846 0.4759615), wk = 0.0034965 k( 251) = ( 0.4807692 -0.4423077 0.4807692), wk = 0.0034965 k( 252) = ( 0.4855769 -0.4567308 0.4855769), wk = 0.0034965 k( 253) = ( 0.4903846 -0.4711538 0.4903846), wk = 0.0034965 k( 254) = ( 0.4951923 -0.4855769 0.4951923), wk = 0.0034965 k( 255) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0034965 k( 256) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034965 k( 257) = ( 0.2416667 0.2416667 0.2583333), wk = 0.0034965 k( 258) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0034965 k( 259) = ( 0.2250000 0.2250000 0.2750000), wk = 0.0034965 k( 260) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0034965 k( 261) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0034965 k( 262) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0034965 k( 263) = ( 0.1916667 0.1916667 0.3083333), wk = 0.0034965 k( 264) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0034965 k( 265) = ( 0.1750000 0.1750000 0.3250000), wk = 0.0034965 k( 266) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0034965 k( 267) = ( 0.1583333 0.1583333 0.3416667), wk = 0.0034965 k( 268) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0034965 k( 269) = ( 0.1416667 0.1416667 0.3583333), wk = 0.0034965 k( 270) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0034965 k( 271) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0034965 k( 272) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0034965 k( 273) = ( 0.1083333 0.1083333 0.3916667), wk = 0.0034965 k( 274) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0034965 k( 275) = ( 0.0916667 0.0916667 0.4083333), wk = 0.0034965 k( 276) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0034965 k( 277) = ( 0.0750000 0.0750000 0.4250000), wk = 0.0034965 k( 278) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0034965 k( 279) = ( 0.0583333 0.0583333 0.4416667), wk = 0.0034965 k( 280) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0034965 k( 281) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0034965 k( 282) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0034965 k( 283) = ( 0.0250000 0.0250000 0.4750000), wk = 0.0034965 k( 284) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0034965 k( 285) = ( 0.0083333 0.0083333 0.4916667), wk = 0.0034965 k( 286) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034965 Dense grid: 69913 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 494, 32) NL pseudopotentials 0.42 Mb ( 247, 112) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1940) G-vector shells 0.00 Mb ( 360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 494, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.11 Mb ( 112, 2, 32) The potential is recalculated from file : ./Li.save/charge-density.dat Starting wfc are 80 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.4 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.7 secs Computing kpt #: 13 total cpu time spent up to now is 7.1 secs Computing kpt #: 14 total cpu time spent up to now is 7.5 secs Computing kpt #: 15 total cpu time spent up to now is 7.9 secs Computing kpt #: 16 total cpu time spent up to now is 8.3 secs Computing kpt #: 17 total cpu time spent up to now is 8.7 secs Computing kpt #: 18 total cpu time spent up to now is 9.1 secs Computing kpt #: 19 total cpu time spent up to now is 9.5 secs Computing kpt #: 20 total cpu time spent up to now is 9.9 secs Computing kpt #: 21 total cpu time spent up to now is 10.3 secs Computing kpt #: 22 total cpu time spent up to now is 10.7 secs Computing kpt #: 23 total cpu time spent up to now is 11.1 secs Computing kpt #: 24 total cpu time spent up to now is 11.5 secs Computing kpt #: 25 total cpu time spent up to now is 11.9 secs Computing kpt #: 26 total cpu time spent up to now is 12.3 secs Computing kpt #: 27 total cpu time spent up to now is 12.7 secs Computing kpt #: 28 total cpu time spent up to now is 13.1 secs Computing kpt #: 29 total cpu time spent up to now is 13.5 secs Computing kpt #: 30 total cpu time spent up to now is 13.9 secs Computing kpt #: 31 total cpu time spent up to now is 14.3 secs Computing kpt #: 32 total cpu time spent up to now is 14.7 secs Computing kpt #: 33 total cpu time spent up to now is 15.1 secs Computing kpt #: 34 total cpu time spent up to now is 15.5 secs Computing kpt #: 35 total cpu time spent up to now is 15.9 secs Computing kpt #: 36 total cpu time spent up to now is 16.2 secs Computing kpt #: 37 total cpu time spent up to now is 16.7 secs Computing kpt #: 38 total cpu time spent up to now is 17.4 secs Computing kpt #: 39 total cpu time spent up to now is 17.7 secs Computing kpt #: 40 total cpu time spent up to now is 18.1 secs Computing kpt #: 41 total cpu time spent up to now is 18.5 secs Computing kpt #: 42 total cpu time spent up to now is 18.9 secs Computing kpt #: 43 total cpu time spent up to now is 19.3 secs Computing kpt #: 44 total cpu time spent up to now is 19.7 secs Computing kpt #: 45 total cpu time spent up to now is 20.0 secs Computing kpt #: 46 total cpu time spent up to now is 20.4 secs Computing kpt #: 47 total cpu time spent up to now is 20.9 secs Computing kpt #: 48 total cpu time spent up to now is 21.3 secs Computing kpt #: 49 total cpu time spent up to now is 21.7 secs Computing kpt #: 50 total cpu time spent up to now is 22.1 secs Computing kpt #: 51 total cpu time spent up to now is 22.5 secs Computing kpt #: 52 total cpu time spent up to now is 22.9 secs Computing kpt #: 53 total cpu time spent up to now is 23.3 secs Computing kpt #: 54 total cpu time spent up to now is 23.7 secs Computing kpt #: 55 total cpu time spent up to now is 24.1 secs Computing kpt #: 56 total cpu time spent up to now is 24.5 secs Computing kpt #: 57 total cpu time spent up to now is 24.9 secs Computing kpt #: 58 total cpu time spent up to now is 25.3 secs Computing kpt #: 59 total cpu time spent up to now is 25.7 secs Computing kpt #: 60 total cpu time spent up to now is 26.2 secs Computing kpt #: 61 total cpu time spent up to now is 26.7 secs Computing kpt #: 62 total cpu time spent up to now is 27.1 secs Computing kpt #: 63 total cpu time spent up to now is 27.5 secs Computing kpt #: 64 total cpu time spent up to now is 27.9 secs Computing kpt #: 65 total cpu time spent up to now is 28.3 secs Computing kpt #: 66 total cpu time spent up to now is 28.8 secs Computing kpt #: 67 total cpu time spent up to now is 29.2 secs Computing kpt #: 68 total cpu time spent up to now is 29.7 secs Computing kpt #: 69 total cpu time spent up to now is 30.1 secs Computing kpt #: 70 total cpu time spent up to now is 30.5 secs Computing kpt #: 71 total cpu time spent up to now is 30.9 secs Computing kpt #: 72 total cpu time spent up to now is 31.3 secs Computing kpt #: 73 total cpu time spent up to now is 31.6 secs Computing kpt #: 74 total cpu time spent up to now is 32.1 secs Computing kpt #: 75 total cpu time spent up to now is 32.5 secs Computing kpt #: 76 total cpu time spent up to now is 32.8 secs Computing kpt #: 77 total cpu time spent up to now is 33.3 secs Computing kpt #: 78 total cpu time spent up to now is 33.6 secs Computing kpt #: 79 total cpu time spent up to now is 34.0 secs Computing kpt #: 80 total cpu time spent up to now is 34.4 secs Computing kpt #: 81 total cpu time spent up to now is 34.9 secs Computing kpt #: 82 total cpu time spent up to now is 35.3 secs Computing kpt #: 83 total cpu time spent up to now is 35.7 secs Computing kpt #: 84 total cpu time spent up to now is 36.1 secs Computing kpt #: 85 total cpu time spent up to now is 36.5 secs Computing kpt #: 86 total cpu time spent up to now is 36.9 secs Computing kpt #: 87 total cpu time spent up to now is 37.2 secs Computing kpt #: 88 total cpu time spent up to now is 37.7 secs Computing kpt #: 89 total cpu time spent up to now is 38.1 secs Computing kpt #: 90 total cpu time spent up to now is 38.5 secs Computing kpt #: 91 total cpu time spent up to now is 38.9 secs Computing kpt #: 92 total cpu time spent up to now is 39.3 secs Computing kpt #: 93 total cpu time spent up to now is 39.7 secs Computing kpt #: 94 total cpu time spent up to now is 40.1 secs Computing kpt #: 95 total cpu time spent up to now is 40.5 secs Computing kpt #: 96 total cpu time spent up to now is 40.9 secs Computing kpt #: 97 total cpu time spent up to now is 41.3 secs Computing kpt #: 98 total cpu time spent up to now is 41.7 secs Computing kpt #: 99 total cpu time spent up to now is 42.0 secs Computing kpt #: 100 total cpu time spent up to now is 42.4 secs Computing kpt #: 101 total cpu time spent up to now is 42.9 secs Computing kpt #: 102 total cpu time spent up to now is 43.3 secs Computing kpt #: 103 total cpu time spent up to now is 43.6 secs Computing kpt #: 104 total cpu time spent up to now is 44.1 secs Computing kpt #: 105 total cpu time spent up to now is 44.5 secs Computing kpt #: 106 total cpu time spent up to now is 44.9 secs Computing kpt #: 107 total cpu time spent up to now is 45.3 secs Computing kpt #: 108 total cpu time spent up to now is 45.7 secs Computing kpt #: 109 total cpu time spent up to now is 46.1 secs Computing kpt #: 110 total cpu time spent up to now is 46.5 secs Computing kpt #: 111 total cpu time spent up to now is 46.9 secs Computing kpt #: 112 total cpu time spent up to now is 47.3 secs Computing kpt #: 113 total cpu time spent up to now is 47.7 secs Computing kpt #: 114 total cpu time spent up to now is 48.1 secs Computing kpt #: 115 total cpu time spent up to now is 48.5 secs Computing kpt #: 116 total cpu time spent up to now is 48.9 secs Computing kpt #: 117 total cpu time spent up to now is 49.3 secs Computing kpt #: 118 total cpu time spent up to now is 49.7 secs Computing kpt #: 119 total cpu time spent up to now is 50.1 secs Computing kpt #: 120 total cpu time spent up to now is 50.5 secs Computing kpt #: 121 total cpu time spent up to now is 50.9 secs Computing kpt #: 122 total cpu time spent up to now is 51.3 secs Computing kpt #: 123 total cpu time spent up to now is 51.7 secs Computing kpt #: 124 total cpu time spent up to now is 52.1 secs Computing kpt #: 125 total cpu time spent up to now is 52.5 secs Computing kpt #: 126 total cpu time spent up to now is 52.9 secs Computing kpt #: 127 total cpu time spent up to now is 53.3 secs Computing kpt #: 128 total cpu time spent up to now is 53.7 secs Computing kpt #: 129 total cpu time spent up to now is 54.1 secs Computing kpt #: 130 total cpu time spent up to now is 54.5 secs Computing kpt #: 131 total cpu time spent up to now is 54.9 secs Computing kpt #: 132 total cpu time spent up to now is 55.3 secs Computing kpt #: 133 total cpu time spent up to now is 55.7 secs Computing kpt #: 134 total cpu time spent up to now is 56.1 secs Computing kpt #: 135 total cpu time spent up to now is 56.5 secs Computing kpt #: 136 total cpu time spent up to now is 56.9 secs Computing kpt #: 137 total cpu time spent up to now is 57.3 secs Computing kpt #: 138 total cpu time spent up to now is 57.7 secs Computing kpt #: 139 total cpu time spent up to now is 58.1 secs Computing kpt #: 140 total cpu time spent up to now is 58.6 secs Computing kpt #: 141 total cpu time spent up to now is 59.0 secs Computing kpt #: 142 total cpu time spent up to now is 59.5 secs Computing kpt #: 143 total cpu time spent up to now is 59.9 secs Computing kpt #: 144 total cpu time spent up to now is 60.4 secs Computing kpt #: 145 total cpu time spent up to now is 60.9 secs Computing kpt #: 146 total cpu time spent up to now is 61.4 secs Computing kpt #: 147 total cpu time spent up to now is 62.0 secs Computing kpt #: 148 total cpu time spent up to now is 62.5 secs Computing kpt #: 149 total cpu time spent up to now is 63.0 secs Computing kpt #: 150 total cpu time spent up to now is 63.4 secs Computing kpt #: 151 total cpu time spent up to now is 64.0 secs Computing kpt #: 152 total cpu time spent up to now is 64.6 secs Computing kpt #: 153 total cpu time spent up to now is 65.1 secs Computing kpt #: 154 total cpu time spent up to now is 65.5 secs Computing kpt #: 155 total cpu time spent up to now is 66.0 secs Computing kpt #: 156 total cpu time spent up to now is 66.4 secs Computing kpt #: 157 total cpu time spent up to now is 66.8 secs Computing kpt #: 158 total cpu time spent up to now is 67.3 secs Computing kpt #: 159 total cpu time spent up to now is 67.7 secs Computing kpt #: 160 total cpu time spent up to now is 68.1 secs Computing kpt #: 161 total cpu time spent up to now is 68.5 secs Computing kpt #: 162 total cpu time spent up to now is 68.9 secs Computing kpt #: 163 total cpu time spent up to now is 69.3 secs Computing kpt #: 164 total cpu time spent up to now is 69.7 secs Computing kpt #: 165 total cpu time spent up to now is 70.1 secs Computing kpt #: 166 total cpu time spent up to now is 70.5 secs Computing kpt #: 167 total cpu time spent up to now is 70.9 secs Computing kpt #: 168 total cpu time spent up to now is 71.3 secs Computing kpt #: 169 total cpu time spent up to now is 71.7 secs Computing kpt #: 170 total cpu time spent up to now is 72.1 secs Computing kpt #: 171 total cpu time spent up to now is 72.5 secs Computing kpt #: 172 total cpu time spent up to now is 72.9 secs Computing kpt #: 173 total cpu time spent up to now is 73.3 secs Computing kpt #: 174 total cpu time spent up to now is 73.7 secs Computing kpt #: 175 total cpu time spent up to now is 74.1 secs Computing kpt #: 176 total cpu time spent up to now is 74.5 secs Computing kpt #: 177 total cpu time spent up to now is 74.8 secs Computing kpt #: 178 total cpu time spent up to now is 75.3 secs Computing kpt #: 179 total cpu time spent up to now is 75.7 secs Computing kpt #: 180 total cpu time spent up to now is 76.1 secs Computing kpt #: 181 total cpu time spent up to now is 76.5 secs Computing kpt #: 182 total cpu time spent up to now is 76.9 secs Computing kpt #: 183 total cpu time spent up to now is 77.3 secs Computing kpt #: 184 total cpu time spent up to now is 77.7 secs Computing kpt #: 185 total cpu time spent up to now is 78.1 secs Computing kpt #: 186 total cpu time spent up to now is 78.5 secs Computing kpt #: 187 total cpu time spent up to now is 78.9 secs Computing kpt #: 188 total cpu time spent up to now is 79.3 secs Computing kpt #: 189 total cpu time spent up to now is 79.8 secs Computing kpt #: 190 total cpu time spent up to now is 80.2 secs Computing kpt #: 191 total cpu time spent up to now is 80.7 secs Computing kpt #: 192 total cpu time spent up to now is 81.1 secs Computing kpt #: 193 total cpu time spent up to now is 81.5 secs Computing kpt #: 194 total cpu time spent up to now is 81.9 secs Computing kpt #: 195 total cpu time spent up to now is 82.4 secs Computing kpt #: 196 total cpu time spent up to now is 82.8 secs Computing kpt #: 197 total cpu time spent up to now is 83.3 secs Computing kpt #: 198 total cpu time spent up to now is 83.7 secs Computing kpt #: 199 total cpu time spent up to now is 84.2 secs Computing kpt #: 200 total cpu time spent up to now is 84.6 secs Computing kpt #: 201 total cpu time spent up to now is 85.2 secs Computing kpt #: 202 total cpu time spent up to now is 85.7 secs Computing kpt #: 203 total cpu time spent up to now is 86.1 secs Computing kpt #: 204 total cpu time spent up to now is 86.6 secs Computing kpt #: 205 total cpu time spent up to now is 87.1 secs Computing kpt #: 206 total cpu time spent up to now is 87.6 secs Computing kpt #: 207 total cpu time spent up to now is 88.0 secs Computing kpt #: 208 total cpu time spent up to now is 88.4 secs Computing kpt #: 209 total cpu time spent up to now is 88.8 secs Computing kpt #: 210 total cpu time spent up to now is 89.3 secs Computing kpt #: 211 total cpu time spent up to now is 89.7 secs Computing kpt #: 212 total cpu time spent up to now is 90.1 secs Computing kpt #: 213 total cpu time spent up to now is 90.6 secs Computing kpt #: 214 total cpu time spent up to now is 91.0 secs Computing kpt #: 215 total cpu time spent up to now is 91.5 secs Computing kpt #: 216 total cpu time spent up to now is 91.9 secs Computing kpt #: 217 total cpu time spent up to now is 92.3 secs Computing kpt #: 218 total cpu time spent up to now is 92.7 secs Computing kpt #: 219 total cpu time spent up to now is 93.1 secs Computing kpt #: 220 total cpu time spent up to now is 93.6 secs Computing kpt #: 221 total cpu time spent up to now is 93.9 secs Computing kpt #: 222 total cpu time spent up to now is 94.3 secs Computing kpt #: 223 total cpu time spent up to now is 94.7 secs Computing kpt #: 224 total cpu time spent up to now is 95.1 secs Computing kpt #: 225 total cpu time spent up to now is 95.5 secs Computing kpt #: 226 total cpu time spent up to now is 95.9 secs Computing kpt #: 227 total cpu time spent up to now is 96.3 secs Computing kpt #: 228 total cpu time spent up to now is 96.7 secs Computing kpt #: 229 total cpu time spent up to now is 97.1 secs Computing kpt #: 230 total cpu time spent up to now is 97.5 secs Computing kpt #: 231 total cpu time spent up to now is 98.0 secs Computing kpt #: 232 total cpu time spent up to now is 98.4 secs Computing kpt #: 233 total cpu time spent up to now is 98.7 secs Computing kpt #: 234 total cpu time spent up to now is 99.1 secs Computing kpt #: 235 total cpu time spent up to now is 99.5 secs Computing kpt #: 236 total cpu time spent up to now is 99.9 secs Computing kpt #: 237 total cpu time spent up to now is 100.3 secs Computing kpt #: 238 total cpu time spent up to now is 100.7 secs Computing kpt #: 239 total cpu time spent up to now is 101.1 secs Computing kpt #: 240 total cpu time spent up to now is 101.5 secs Computing kpt #: 241 total cpu time spent up to now is 101.9 secs Computing kpt #: 242 total cpu time spent up to now is 102.3 secs Computing kpt #: 243 total cpu time spent up to now is 102.7 secs Computing kpt #: 244 total cpu time spent up to now is 103.1 secs Computing kpt #: 245 total cpu time spent up to now is 103.5 secs Computing kpt #: 246 total cpu time spent up to now is 103.9 secs Computing kpt #: 247 total cpu time spent up to now is 104.3 secs Computing kpt #: 248 total cpu time spent up to now is 104.7 secs Computing kpt #: 249 total cpu time spent up to now is 105.1 secs Computing kpt #: 250 total cpu time spent up to now is 105.5 secs Computing kpt #: 251 total cpu time spent up to now is 105.9 secs Computing kpt #: 252 total cpu time spent up to now is 106.3 secs Computing kpt #: 253 total cpu time spent up to now is 106.7 secs Computing kpt #: 254 total cpu time spent up to now is 107.1 secs Computing kpt #: 255 total cpu time spent up to now is 107.6 secs Computing kpt #: 256 total cpu time spent up to now is 108.0 secs Computing kpt #: 257 total cpu time spent up to now is 108.5 secs Computing kpt #: 258 total cpu time spent up to now is 109.0 secs Computing kpt #: 259 total cpu time spent up to now is 109.4 secs Computing kpt #: 260 total cpu time spent up to now is 109.9 secs Computing kpt #: 261 total cpu time spent up to now is 110.3 secs Computing kpt #: 262 total cpu time spent up to now is 110.7 secs Computing kpt #: 263 total cpu time spent up to now is 111.2 secs Computing kpt #: 264 total cpu time spent up to now is 111.6 secs Computing kpt #: 265 total cpu time spent up to now is 112.0 secs Computing kpt #: 266 total cpu time spent up to now is 112.5 secs Computing kpt #: 267 total cpu time spent up to now is 112.9 secs Computing kpt #: 268 total cpu time spent up to now is 113.4 secs Computing kpt #: 269 total cpu time spent up to now is 113.7 secs Computing kpt #: 270 total cpu time spent up to now is 114.1 secs Computing kpt #: 271 total cpu time spent up to now is 114.6 secs Computing kpt #: 272 total cpu time spent up to now is 114.9 secs Computing kpt #: 273 total cpu time spent up to now is 115.3 secs Computing kpt #: 274 total cpu time spent up to now is 115.7 secs Computing kpt #: 275 total cpu time spent up to now is 116.1 secs Computing kpt #: 276 total cpu time spent up to now is 116.5 secs Computing kpt #: 277 total cpu time spent up to now is 116.9 secs Computing kpt #: 278 total cpu time spent up to now is 117.3 secs Computing kpt #: 279 total cpu time spent up to now is 117.7 secs Computing kpt #: 280 total cpu time spent up to now is 118.1 secs Computing kpt #: 281 total cpu time spent up to now is 118.5 secs Computing kpt #: 282 total cpu time spent up to now is 118.9 secs Computing kpt #: 283 total cpu time spent up to now is 119.4 secs Computing kpt #: 284 total cpu time spent up to now is 119.8 secs Computing kpt #: 285 total cpu time spent up to now is 120.2 secs Computing kpt #: 286 total cpu time spent up to now is 120.5 secs ethr = 4.17E-08, avg # of iterations = 10.3 total cpu time spent up to now is 120.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8685 PWs) bands (ev): -41.5536 -41.5536 -41.2198 -41.2198 -41.1988 -41.1988 -41.1988 -41.1988 -41.1988 -41.1988 -41.1508 -41.1508 -41.1508 -41.1508 -41.1508 -41.1508 0.4079 0.4079 4.5742 4.5742 4.5742 4.5742 4.7730 4.7730 4.7730 4.7730 4.7730 4.7730 6.4104 6.4104 8.5285 8.5286 k = 0.0083-0.0059 0.0102 ( 8685 PWs) bands (ev): -41.5535 -41.5535 -41.2199 -41.2199 -41.1989 -41.1989 -41.1989 -41.1989 -41.1988 -41.1988 -41.1507 -41.1507 -41.1506 -41.1506 -41.1506 -41.1506 0.4086 0.4086 4.5653 4.5653 4.5730 4.5730 4.7708 4.7708 4.7709 4.7709 4.7820 4.7820 6.4113 6.4113 8.5289 8.5317 k = 0.0167-0.0118 0.0204 ( 8681 PWs) bands (ev): -41.5531 -41.5531 -41.2202 -41.2202 -41.1993 -41.1993 -41.1993 -41.1993 -41.1990 -41.1990 -41.1507 -41.1507 -41.1502 -41.1502 -41.1502 -41.1502 0.4106 0.4106 4.5423 4.5423 4.5695 4.5695 4.7644 4.7644 4.7644 4.7644 4.8053 4.8053 6.4138 6.4138 8.5302 8.5302 k = 0.0250-0.0177 0.0306 ( 8681 PWs) bands (ev): -41.5526 -41.5526 -41.2206 -41.2206 -41.2000 -41.2000 -41.2000 -41.2000 -41.1992 -41.1992 -41.1505 -41.1505 -41.1496 -41.1496 -41.1496 -41.1496 0.4139 0.4139 4.5109 4.5109 4.5637 4.5637 4.7538 4.7538 4.7538 4.7538 4.8370 4.8370 6.4181 6.4181 8.5321 8.5321 k = 0.0333-0.0236 0.0408 ( 8681 PWs) bands (ev): -41.5518 -41.5518 -41.2212 -41.2212 -41.2008 -41.2008 -41.2008 -41.2008 -41.1995 -41.1995 -41.1504 -41.1504 -41.1487 -41.1487 -41.1487 -41.1487 0.4186 0.4186 4.4752 4.4752 4.5557 4.5557 4.7391 4.7391 4.7391 4.7391 4.8735 4.8735 6.4240 6.4240 8.5343 8.5343 k = 0.0417-0.0295 0.0510 ( 8685 PWs) bands (ev): -41.5508 -41.5508 -41.2220 -41.2220 -41.2019 -41.2019 -41.2019 -41.2019 -41.1999 -41.1999 -41.1502 -41.1502 -41.1477 -41.1477 -41.1477 -41.1477 0.4246 0.4246 4.4370 4.4370 4.5454 4.5454 4.7206 4.7206 4.7206 4.7206 4.9126 4.9126 6.4318 6.4318 8.5367 8.5367 k = 0.0500-0.0354 0.0612 ( 8676 PWs) bands (ev): -41.5496 -41.5496 -41.2229 -41.2229 -41.2032 -41.2032 -41.2032 -41.2032 -41.2003 -41.2003 -41.1500 -41.1500 -41.1465 -41.1465 -41.1464 -41.1464 0.4320 0.4320 4.3973 4.3973 4.5330 4.5330 4.6984 4.6984 4.6984 4.6984 4.9536 4.9536 6.4413 6.4413 8.5386 8.5386 k = 0.0583-0.0412 0.0714 ( 8680 PWs) bands (ev): -41.5482 -41.5482 -41.2239 -41.2239 -41.2046 -41.2046 -41.2046 -41.2046 -41.2009 -41.2009 -41.1498 -41.1498 -41.1451 -41.1451 -41.1451 -41.1451 0.4407 0.4407 4.3567 4.3567 4.5184 4.5184 4.6728 4.6728 4.6728 4.6728 4.9960 4.9960 6.4527 6.4527 8.5397 8.5397 k = 0.0667-0.0471 0.0816 ( 8680 PWs) bands (ev): -41.5466 -41.5466 -41.2251 -41.2251 -41.2062 -41.2062 -41.2062 -41.2062 -41.2016 -41.2016 -41.1495 -41.1495 -41.1435 -41.1435 -41.1435 -41.1435 0.4508 0.4508 4.3154 4.3154 4.5019 4.5019 4.6442 4.6442 4.6442 4.6442 5.0395 5.0395 6.4660 6.4660 8.5392 8.5392 k = 0.0750-0.0530 0.0919 ( 8688 PWs) bands (ev): -41.5448 -41.5448 -41.2264 -41.2264 -41.2078 -41.2078 -41.2078 -41.2078 -41.2023 -41.2023 -41.1493 -41.1493 -41.1419 -41.1419 -41.1419 -41.1419 0.4622 0.4622 4.2737 4.2737 4.4835 4.4835 4.6127 4.6127 4.6127 4.6127 5.0840 5.0840 6.4813 6.4813 8.5365 8.5365 k = 0.0833-0.0589 0.1021 ( 8688 PWs) bands (ev): -41.5427 -41.5427 -41.2278 -41.2278 -41.2096 -41.2096 -41.2096 -41.2096 -41.2031 -41.2031 -41.1491 -41.1491 -41.1402 -41.1402 -41.1402 -41.1402 0.4750 0.4750 4.2317 4.2317 4.4632 4.4632 4.5787 4.5787 4.5787 4.5787 5.1294 5.1294 6.4985 6.4985 8.5310 8.5310 k = 0.0917-0.0648 0.1123 ( 8696 PWs) bands (ev): -41.5405 -41.5405 -41.2293 -41.2293 -41.2115 -41.2115 -41.2114 -41.2114 -41.2040 -41.2040 -41.1489 -41.1489 -41.1384 -41.1384 -41.1384 -41.1384 0.4891 0.4891 4.1895 4.1895 4.4412 4.4412 4.5424 4.5424 4.5425 4.5425 5.1758 5.1758 6.5178 6.5178 8.5220 8.5220 k = 0.1000-0.0707 0.1225 ( 8680 PWs) bands (ev): -41.5380 -41.5380 -41.2309 -41.2309 -41.2133 -41.2133 -41.2133 -41.2133 -41.2050 -41.2050 -41.1487 -41.1487 -41.1366 -41.1366 -41.1366 -41.1366 0.5047 0.5047 4.1473 4.1473 4.4176 4.4176 4.5043 4.5043 4.5043 4.5043 5.2231 5.2231 6.5392 6.5392 8.5086 8.5086 k = 0.1083-0.0766 0.1327 ( 8680 PWs) bands (ev): -41.5354 -41.5354 -41.2326 -41.2326 -41.2153 -41.2153 -41.2153 -41.2153 -41.2060 -41.2060 -41.1486 -41.1486 -41.1347 -41.1347 -41.1347 -41.1347 0.5216 0.5216 4.1050 4.1050 4.3925 4.3925 4.4645 4.4645 4.4645 4.4645 5.2713 5.2713 6.5628 6.5628 8.4904 8.4904 k = 0.1167-0.0825 0.1429 ( 8688 PWs) bands (ev): -41.5325 -41.5325 -41.2343 -41.2343 -41.2173 -41.2173 -41.2173 -41.2173 -41.2071 -41.2071 -41.1485 -41.1485 -41.1328 -41.1328 -41.1328 -41.1328 0.5399 0.5399 4.0628 4.0628 4.3660 4.3660 4.4233 4.4233 4.4233 4.4233 5.3204 5.3204 6.5886 6.5886 8.4665 8.4665 k = 0.1250-0.0884 0.1531 ( 8696 PWs) bands (ev): -41.5295 -41.5295 -41.2361 -41.2361 -41.2193 -41.2193 -41.2193 -41.2193 -41.2083 -41.2083 -41.1485 -41.1485 -41.1308 -41.1308 -41.1308 -41.1308 0.5596 0.5596 4.0207 4.0207 4.3382 4.3382 4.3809 4.3809 4.3810 4.3810 5.3703 5.3703 6.6166 6.6166 8.4367 8.4367 k = 0.1333-0.0943 0.1633 ( 8712 PWs) bands (ev): -41.5263 -41.5263 -41.2379 -41.2379 -41.2214 -41.2214 -41.2214 -41.2214 -41.2096 -41.2096 -41.1486 -41.1486 -41.1289 -41.1289 -41.1289 -41.1289 0.5807 0.5807 3.9789 3.9789 4.3092 4.3092 4.3377 4.3377 4.3377 4.3377 5.4209 5.4209 6.6469 6.6469 8.4005 8.4005 k = 0.1417-0.1002 0.1735 ( 8712 PWs) bands (ev): -41.5229 -41.5229 -41.2398 -41.2398 -41.2234 -41.2234 -41.2234 -41.2234 -41.2109 -41.2109 -41.1488 -41.1488 -41.1269 -41.1269 -41.1269 -41.1269 0.6032 0.6032 3.9374 3.9374 4.2792 4.2792 4.2938 4.2938 4.2938 4.2938 5.4723 5.4723 6.6795 6.6795 8.3577 8.3577 k = 0.1500-0.1061 0.1837 ( 8712 PWs) bands (ev): -41.5193 -41.5193 -41.2417 -41.2417 -41.2255 -41.2255 -41.2255 -41.2255 -41.2123 -41.2123 -41.1490 -41.1490 -41.1249 -41.1249 -41.1249 -41.1249 0.6272 0.6272 3.8963 3.8963 4.2482 4.2482 4.2494 4.2494 4.2494 4.2494 5.5241 5.5241 6.7145 6.7145 8.3085 8.3085 k = 0.1583-0.1120 0.1939 ( 8712 PWs) bands (ev): -41.5155 -41.5155 -41.2436 -41.2436 -41.2275 -41.2275 -41.2275 -41.2275 -41.2137 -41.2137 -41.1494 -41.1494 -41.1229 -41.1229 -41.1229 -41.1229 0.6526 0.6526 3.8556 3.8556 4.2047 4.2047 4.2047 4.2047 4.2164 4.2164 5.5763 5.5763 6.7519 6.7519 8.2529 8.2529 k = 0.1667-0.1179 0.2041 ( 8744 PWs) bands (ev): -41.5116 -41.5116 -41.2455 -41.2455 -41.2296 -41.2296 -41.2296 -41.2296 -41.2152 -41.2152 -41.1498 -41.1498 -41.1210 -41.1210 -41.1210 -41.1210 0.6795 0.6795 3.8155 3.8155 4.1598 4.1598 4.1598 4.1598 4.1839 4.1839 5.6286 5.6286 6.7916 6.7916 8.1914 8.1914 k = 0.1750-0.1237 0.2143 ( 8724 PWs) bands (ev): -41.5075 -41.5075 -41.2474 -41.2474 -41.2317 -41.2317 -41.2317 -41.2317 -41.2168 -41.2168 -41.1504 -41.1504 -41.1190 -41.1190 -41.1190 -41.1190 0.7078 0.7078 3.7759 3.7759 4.1150 4.1150 4.1150 4.1150 4.1508 4.1508 5.6807 5.6807 6.8339 6.8339 8.1248 8.1248 k = 0.1833-0.1296 0.2245 ( 8716 PWs) bands (ev): -41.5032 -41.5032 -41.2493 -41.2493 -41.2337 -41.2337 -41.2337 -41.2337 -41.2184 -41.2184 -41.1511 -41.1511 -41.1170 -41.1170 -41.1170 -41.1170 0.7377 0.7377 3.7370 3.7370 4.0703 4.0703 4.0703 4.0703 4.1171 4.1171 5.7320 5.7320 6.8785 6.8785 8.0538 8.0538 k = 0.1917-0.1355 0.2347 ( 8724 PWs) bands (ev): -41.4987 -41.4987 -41.2512 -41.2512 -41.2358 -41.2358 -41.2358 -41.2358 -41.2200 -41.2200 -41.1518 -41.1518 -41.1151 -41.1151 -41.1151 -41.1151 0.7690 0.7690 3.6988 3.6988 4.0259 4.0259 4.0259 4.0259 4.0830 4.0830 5.7821 5.7821 6.9257 6.9257 7.9797 7.9797 k = 0.2000-0.1414 0.2449 ( 8700 PWs) bands (ev): -41.4941 -41.4941 -41.2531 -41.2531 -41.2378 -41.2378 -41.2378 -41.2378 -41.2217 -41.2217 -41.1527 -41.1527 -41.1131 -41.1131 -41.1131 -41.1131 0.8018 0.8018 3.6614 3.6614 3.9819 3.9819 3.9820 3.9820 4.0485 4.0485 5.8301 5.8301 6.9753 6.9753 7.9037 7.9037 k = 0.2083-0.1473 0.2552 ( 8728 PWs) bands (ev): -41.4894 -41.4894 -41.2550 -41.2550 -41.2398 -41.2398 -41.2398 -41.2398 -41.2234 -41.2234 -41.1538 -41.1538 -41.1112 -41.1112 -41.1112 -41.1112 0.8361 0.8361 3.6248 3.6248 3.9385 3.9385 3.9385 3.9385 4.0138 4.0138 5.8749 5.8749 7.0274 7.0274 7.8276 7.8276 k = 0.2167-0.1532 0.2654 ( 8728 PWs) bands (ev): -41.4845 -41.4845 -41.2569 -41.2569 -41.2418 -41.2418 -41.2418 -41.2418 -41.2252 -41.2252 -41.1550 -41.1550 -41.1094 -41.1094 -41.1094 -41.1094 0.8720 0.8720 3.5891 3.5891 3.8956 3.8956 3.8956 3.8956 3.9789 3.9789 5.9154 5.9154 7.0821 7.0821 7.7533 7.7533 k = 0.2250-0.1591 0.2756 ( 8728 PWs) bands (ev): -41.4795 -41.4795 -41.2587 -41.2587 -41.2437 -41.2437 -41.2437 -41.2437 -41.2270 -41.2270 -41.1563 -41.1563 -41.1075 -41.1075 -41.1075 -41.1075 0.9095 0.9095 3.5544 3.5544 3.8534 3.8534 3.8534 3.8534 3.9440 3.9440 5.9498 5.9498 7.1392 7.1392 7.6830 7.6830 k = 0.2333-0.1650 0.2858 ( 8724 PWs) bands (ev): -41.4743 -41.4743 -41.2605 -41.2605 -41.2457 -41.2457 -41.2457 -41.2457 -41.2288 -41.2288 -41.1577 -41.1577 -41.1057 -41.1057 -41.1057 -41.1057 0.9485 0.9485 3.5206 3.5206 3.8119 3.8119 3.8119 3.8119 3.9090 3.9090 5.9761 5.9761 7.1987 7.1987 7.6196 7.6196 k = 0.2417-0.1709 0.2960 ( 8708 PWs) bands (ev): -41.4690 -41.4690 -41.2622 -41.2622 -41.2475 -41.2475 -41.2475 -41.2475 -41.2307 -41.2307 -41.1593 -41.1593 -41.1039 -41.1039 -41.1039 -41.1039 0.9890 0.9890 3.4879 3.4879 3.7713 3.7713 3.7713 3.7713 3.8741 3.8741 5.9922 5.9922 7.2606 7.2606 7.5659 7.5659 k = 0.2500-0.1768 0.3062 ( 8708 PWs) bands (ev): -41.4636 -41.4636 -41.2639 -41.2639 -41.2494 -41.2494 -41.2494 -41.2494 -41.2325 -41.2325 -41.1610 -41.1610 -41.1021 -41.1021 -41.1021 -41.1021 1.0312 1.0312 3.4562 3.4562 3.7316 3.7316 3.7316 3.7316 3.8394 3.8394 5.9956 5.9956 7.3245 7.3245 7.5251 7.5251 k = 0.2583-0.1827 0.3164 ( 8720 PWs) bands (ev): -41.4581 -41.4581 -41.2655 -41.2655 -41.2512 -41.2512 -41.2512 -41.2512 -41.2344 -41.2344 -41.1629 -41.1629 -41.1004 -41.1004 -41.1004 -41.1004 1.0750 1.0750 3.4257 3.4257 3.6928 3.6928 3.6928 3.6928 3.8049 3.8049 5.9844 5.9844 7.3892 7.3892 7.5009 7.5009 k = 0.2667-0.1886 0.3266 ( 8712 PWs) bands (ev): -41.4525 -41.4525 -41.2671 -41.2671 -41.2530 -41.2530 -41.2530 -41.2530 -41.2363 -41.2363 -41.1649 -41.1649 -41.0988 -41.0988 -41.0988 -41.0988 1.1204 1.1204 3.3963 3.3963 3.6550 3.6550 3.6550 3.6550 3.7706 3.7706 5.9575 5.9575 7.4474 7.4474 7.5023 7.5023 k = 0.2750-0.1945 0.3368 ( 8720 PWs) bands (ev): -41.4468 -41.4468 -41.2687 -41.2687 -41.2547 -41.2547 -41.2547 -41.2547 -41.2383 -41.2383 -41.1671 -41.1671 -41.0971 -41.0971 -41.0971 -41.0971 1.1675 1.1675 3.3681 3.3681 3.6182 3.6182 3.6182 3.6182 3.7367 3.7367 5.9147 5.9147 7.4790 7.4790 7.5501 7.5501 k = 0.2833-0.2003 0.3470 ( 8716 PWs) bands (ev): -41.4410 -41.4410 -41.2701 -41.2701 -41.2564 -41.2564 -41.2564 -41.2564 -41.2402 -41.2402 -41.1694 -41.1694 -41.0955 -41.0955 -41.0955 -41.0955 1.2162 1.2162 3.3410 3.3410 3.5826 3.5826 3.5826 3.5826 3.7031 3.7031 5.8568 5.8568 7.5068 7.5068 7.6206 7.6206 k = 0.2917-0.2062 0.3572 ( 8716 PWs) bands (ev): -41.4351 -41.4351 -41.2715 -41.2715 -41.2581 -41.2581 -41.2581 -41.2581 -41.2421 -41.2421 -41.1719 -41.1719 -41.0940 -41.0940 -41.0940 -41.0940 1.2666 1.2666 3.3153 3.3153 3.5480 3.5480 3.5480 3.5480 3.6700 3.6700 5.7858 5.7858 7.5464 7.5464 7.6972 7.6972 k = 0.3000-0.2121 0.3674 ( 8716 PWs) bands (ev): -41.4291 -41.4291 -41.2728 -41.2728 -41.2597 -41.2597 -41.2597 -41.2597 -41.2440 -41.2440 -41.1745 -41.1745 -41.0925 -41.0925 -41.0925 -41.0925 1.3187 1.3187 3.2908 3.2908 3.5147 3.5147 3.5147 3.5147 3.6374 3.6374 5.7036 5.7036 7.5984 7.5984 7.7773 7.7773 k = 0.3083-0.2180 0.3776 ( 8704 PWs) bands (ev): -41.4231 -41.4231 -41.2741 -41.2741 -41.2612 -41.2612 -41.2612 -41.2612 -41.2460 -41.2460 -41.1773 -41.1773 -41.0910 -41.0910 -41.0910 -41.0910 1.3725 1.3725 3.2676 3.2676 3.4825 3.4825 3.4825 3.4825 3.6054 3.6054 5.6125 5.6125 7.6616 7.6616 7.8605 7.8605 k = 0.3167-0.2239 0.3878 ( 8704 PWs) bands (ev): -41.4170 -41.4170 -41.2753 -41.2753 -41.2627 -41.2627 -41.2627 -41.2627 -41.2478 -41.2478 -41.1802 -41.1802 -41.0896 -41.0896 -41.0896 -41.0896 1.4280 1.4280 3.2456 3.2456 3.4515 3.4515 3.4515 3.4515 3.5740 3.5740 5.5142 5.5142 7.7343 7.7343 7.9465 7.9465 k = 0.3250-0.2298 0.3980 ( 8712 PWs) bands (ev): -41.4108 -41.4108 -41.2764 -41.2764 -41.2642 -41.2642 -41.2642 -41.2642 -41.2497 -41.2497 -41.1833 -41.1833 -41.0882 -41.0882 -41.0882 -41.0882 1.4853 1.4853 3.2250 3.2250 3.4217 3.4217 3.4217 3.4217 3.5432 3.5432 5.4105 5.4105 7.8154 7.8154 8.0353 8.0353 k = 0.3333-0.2357 0.4082 ( 8720 PWs) bands (ev): -41.4046 -41.4046 -41.2774 -41.2774 -41.2656 -41.2656 -41.2656 -41.2656 -41.2516 -41.2516 -41.1865 -41.1865 -41.0869 -41.0869 -41.0869 -41.0869 1.5443 1.5443 3.2058 3.2058 3.3933 3.3933 3.3933 3.3933 3.5131 3.5131 5.3027 5.3027 7.9036 7.9036 8.1268 8.1268 k = 0.3417-0.2416 0.4185 ( 8712 PWs) bands (ev): -41.3983 -41.3983 -41.2784 -41.2784 -41.2669 -41.2669 -41.2669 -41.2669 -41.2535 -41.2535 -41.1899 -41.1899 -41.0857 -41.0857 -41.0857 -41.0857 1.6051 1.6051 3.1879 3.1879 3.3661 3.3661 3.3661 3.3661 3.4837 3.4837 5.1919 5.1919 7.9981 7.9981 8.2211 8.2211 k = 0.3500-0.2475 0.4287 ( 8716 PWs) bands (ev): -41.3920 -41.3920 -41.2792 -41.2792 -41.2682 -41.2682 -41.2682 -41.2682 -41.2553 -41.2553 -41.1934 -41.1934 -41.0845 -41.0845 -41.0845 -41.0845 1.6677 1.6677 3.1714 3.1714 3.3402 3.3402 3.3402 3.3402 3.4551 3.4551 5.0790 5.0790 8.0981 8.0981 8.3181 8.3181 k = 0.3583-0.2534 0.4389 ( 8724 PWs) bands (ev): -41.3857 -41.3857 -41.2800 -41.2800 -41.2694 -41.2694 -41.2694 -41.2694 -41.2571 -41.2571 -41.1971 -41.1971 -41.0834 -41.0834 -41.0834 -41.0834 1.7320 1.7320 3.1562 3.1562 3.3156 3.3156 3.3156 3.3156 3.4273 3.4273 4.9646 4.9646 8.2032 8.2032 8.4179 8.4179 k = 0.3667-0.2593 0.4491 ( 8712 PWs) bands (ev): -41.3793 -41.3793 -41.2807 -41.2807 -41.2705 -41.2705 -41.2705 -41.2705 -41.2588 -41.2588 -41.2009 -41.2009 -41.0823 -41.0823 -41.0823 -41.0823 1.7982 1.7982 3.1424 3.1424 3.2924 3.2924 3.2924 3.2924 3.4004 3.4004 4.8495 4.8495 8.3128 8.3128 8.5204 8.5204 k = 0.3750-0.2652 0.4593 ( 8716 PWs) bands (ev): -41.3730 -41.3730 -41.2813 -41.2813 -41.2716 -41.2716 -41.2716 -41.2716 -41.2606 -41.2606 -41.2049 -41.2049 -41.0813 -41.0813 -41.0813 -41.0813 1.8662 1.8662 3.1301 3.1301 3.2705 3.2705 3.2705 3.2705 3.3744 3.3744 4.7339 4.7339 8.4266 8.4266 8.6256 8.6256 k = 0.3833-0.2711 0.4695 ( 8724 PWs) bands (ev): -41.3666 -41.3666 -41.2818 -41.2818 -41.2727 -41.2727 -41.2727 -41.2727 -41.2623 -41.2623 -41.2090 -41.2090 -41.0803 -41.0803 -41.0803 -41.0803 1.9361 1.9361 3.1191 3.1191 3.2499 3.2499 3.2499 3.2499 3.3492 3.3492 4.6184 4.6184 8.5443 8.5443 8.7335 8.7335 k = 0.3917-0.2770 0.4797 ( 8732 PWs) bands (ev): -41.3602 -41.3602 -41.2823 -41.2823 -41.2736 -41.2736 -41.2736 -41.2736 -41.2639 -41.2639 -41.2133 -41.2133 -41.0794 -41.0794 -41.0794 -41.0794 2.0078 2.0078 3.1095 3.1095 3.2308 3.2308 3.2308 3.2308 3.3250 3.3250 4.5031 4.5031 8.6657 8.6657 8.8441 8.8441 k = 0.4000-0.2828 0.4899 ( 8724 PWs) bands (ev): -41.3538 -41.3538 -41.2826 -41.2826 -41.2745 -41.2745 -41.2745 -41.2745 -41.2655 -41.2655 -41.2177 -41.2177 -41.0786 -41.0786 -41.0786 -41.0786 2.0813 2.0813 3.1013 3.1013 3.2130 3.2130 3.2130 3.2130 3.3019 3.3019 4.3884 4.3884 8.7907 8.7907 8.9575 8.9575 k = 0.4083-0.2887 0.5001 ( 8728 PWs) bands (ev): -41.3474 -41.3474 -41.2829 -41.2829 -41.2754 -41.2754 -41.2754 -41.2754 -41.2670 -41.2670 -41.2222 -41.2222 -41.0778 -41.0778 -41.0778 -41.0778 2.1567 2.1567 3.0944 3.0944 3.1966 3.1966 3.1966 3.1966 3.2797 3.2797 4.2746 4.2746 8.9189 8.9189 9.0735 9.0735 k = 0.4167-0.2946 0.5103 ( 8716 PWs) bands (ev): -41.3410 -41.3410 -41.2830 -41.2830 -41.2761 -41.2761 -41.2761 -41.2761 -41.2685 -41.2685 -41.2268 -41.2268 -41.0771 -41.0771 -41.0771 -41.0771 2.2340 2.2340 3.0890 3.0890 3.1816 3.1817 3.1817 3.1817 3.2585 3.2585 4.1616 4.1616 9.0504 9.0504 9.1923 9.1923 k = 0.4250-0.3005 0.5205 ( 8724 PWs) bands (ev): -41.3347 -41.3347 -41.2831 -41.2831 -41.2768 -41.2768 -41.2768 -41.2768 -41.2699 -41.2699 -41.2316 -41.2316 -41.0764 -41.0764 -41.0764 -41.0764 2.3132 2.3132 3.0850 3.0850 3.1681 3.1681 3.1681 3.1681 3.2385 3.2385 4.0498 4.0498 9.1851 9.1851 9.3137 9.3137 k = 0.4333-0.3064 0.5307 ( 8732 PWs) bands (ev): -41.3284 -41.3284 -41.2831 -41.2831 -41.2774 -41.2774 -41.2774 -41.2774 -41.2713 -41.2713 -41.2365 -41.2365 -41.0759 -41.0759 -41.0759 -41.0759 2.3942 2.3942 3.0823 3.0823 3.1559 3.1559 3.1559 3.1559 3.2195 3.2195 3.9393 3.9393 9.3227 9.3227 9.4378 9.4378 k = 0.4417-0.3123 0.5409 ( 8732 PWs) bands (ev): -41.3221 -41.3221 -41.2830 -41.2830 -41.2780 -41.2780 -41.2780 -41.2780 -41.2726 -41.2726 -41.2416 -41.2416 -41.0754 -41.0754 -41.0754 -41.0754 2.4771 2.4771 3.0811 3.0811 3.1452 3.1452 3.1452 3.1452 3.2017 3.2017 3.8301 3.8301 9.4632 9.4632 9.5646 9.5646 k = 0.4500-0.3182 0.5511 ( 8724 PWs) bands (ev): -41.3159 -41.3159 -41.2828 -41.2828 -41.2785 -41.2785 -41.2785 -41.2785 -41.2739 -41.2739 -41.2467 -41.2467 -41.0749 -41.0749 -41.0749 -41.0749 2.5619 2.5619 3.0812 3.0812 3.1358 3.1358 3.1359 3.1359 3.1849 3.1849 3.7224 3.7224 9.6067 9.6067 9.6940 9.6940 k = 0.4583-0.3241 0.5613 ( 8732 PWs) bands (ev): -41.3097 -41.3097 -41.2825 -41.2825 -41.2789 -41.2789 -41.2789 -41.2789 -41.2750 -41.2750 -41.2520 -41.2520 -41.0745 -41.0745 -41.0745 -41.0745 2.6486 2.6486 3.0826 3.0826 3.1280 3.1280 3.1280 3.1280 3.1694 3.1694 3.6161 3.6161 9.7529 9.7529 9.8260 9.8260 k = 0.4667-0.3300 0.5715 ( 8728 PWs) bands (ev): -41.3036 -41.3036 -41.2821 -41.2821 -41.2792 -41.2792 -41.2792 -41.2792 -41.2761 -41.2761 -41.2573 -41.2573 -41.0742 -41.0742 -41.0742 -41.0742 2.7372 2.7372 3.0855 3.0855 3.1215 3.1215 3.1215 3.1215 3.1551 3.1551 3.5115 3.5115 9.9018 9.9018 9.9606 9.9606 k = 0.4750-0.3359 0.5818 ( 8728 PWs) bands (ev): -41.2975 -41.2975 -41.2817 -41.2817 -41.2795 -41.2795 -41.2795 -41.2795 -41.2772 -41.2772 -41.2628 -41.2628 -41.0740 -41.0740 -41.0740 -41.0740 2.8276 2.8276 3.0896 3.0896 3.1165 3.1165 3.1165 3.1165 3.1419 3.1419 3.4086 3.4086 10.0534 10.0534 10.0978 10.0978 k = 0.4833-0.3418 0.5920 ( 8728 PWs) bands (ev): -41.2916 -41.2916 -41.2811 -41.2811 -41.2796 -41.2796 -41.2796 -41.2796 -41.2781 -41.2781 -41.2684 -41.2684 -41.0738 -41.0738 -41.0738 -41.0738 2.9199 2.9199 3.0951 3.0951 3.1129 3.1129 3.1129 3.1129 3.1300 3.1300 3.3073 3.3073 10.2077 10.2077 10.2374 10.2374 k = 0.4917-0.3477 0.6022 ( 8728 PWs) bands (ev): -41.2856 -41.2856 -41.2805 -41.2805 -41.2798 -41.2798 -41.2798 -41.2798 -41.2790 -41.2790 -41.2740 -41.2740 -41.0737 -41.0737 -41.0737 -41.0737 3.0140 3.0140 3.1019 3.1019 3.1107 3.1107 3.1107 3.1107 3.1194 3.1194 3.2078 3.2078 10.3645 10.3645 10.3795 10.3795 k = 0.5000-0.3536 0.6124 ( 8680 PWs) bands (ev): -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.0736 -41.0736 -41.0736 -41.0736 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 10.5236 10.5236 10.5239 10.5240 k = 0.5000-0.3536 0.6124 ( 8680 PWs) bands (ev): -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.0736 -41.0736 -41.0736 -41.0736 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 10.5236 10.5238 10.5240 10.5240 k = 0.4884-0.3453 0.6124 ( 8724 PWs) bands (ev): -41.2839 -41.2839 -41.2839 -41.2839 -41.2798 -41.2798 -41.2798 -41.2798 -41.2757 -41.2757 -41.2757 -41.2757 -41.0737 -41.0737 -41.0737 -41.0737 3.0429 3.0429 3.0429 3.0429 3.1106 3.1106 3.1106 3.1106 3.1786 3.1786 3.1786 3.1786 10.3731 10.3731 10.3731 10.3731 k = 0.4767-0.3371 0.6124 ( 8728 PWs) bands (ev): -41.2879 -41.2879 -41.2879 -41.2879 -41.2797 -41.2797 -41.2797 -41.2797 -41.2716 -41.2716 -41.2716 -41.2716 -41.0738 -41.0738 -41.0738 -41.0738 2.9775 2.9775 2.9775 2.9775 3.1125 3.1125 3.1125 3.1125 3.2488 3.2488 3.2488 3.2488 10.2235 10.2235 10.2235 10.2235 k = 0.4651-0.3289 0.6124 ( 8728 PWs) bands (ev): -41.2920 -41.2920 -41.2920 -41.2920 -41.2795 -41.2795 -41.2795 -41.2795 -41.2676 -41.2676 -41.2676 -41.2676 -41.0740 -41.0740 -41.0740 -41.0740 2.9136 2.9136 2.9136 2.9136 3.1156 3.1156 3.1156 3.1156 3.3206 3.3206 3.3206 3.3206 10.0751 10.0751 10.0752 10.0752 k = 0.4535-0.3207 0.6124 ( 8724 PWs) bands (ev): -41.2960 -41.2960 -41.2960 -41.2960 -41.2793 -41.2793 -41.2793 -41.2793 -41.2635 -41.2635 -41.2635 -41.2635 -41.0742 -41.0742 -41.0742 -41.0742 2.8514 2.8514 2.8514 2.8514 3.1199 3.1199 3.1199 3.1199 3.3938 3.3938 3.3938 3.3938 9.9284 9.9284 9.9284 9.9284 k = 0.4419-0.3124 0.6124 ( 8724 PWs) bands (ev): -41.3001 -41.3001 -41.3001 -41.3001 -41.2790 -41.2790 -41.2790 -41.2790 -41.2595 -41.2595 -41.2595 -41.2595 -41.0745 -41.0745 -41.0745 -41.0745 2.7908 2.7908 2.7908 2.7908 3.1255 3.1255 3.1255 3.1255 3.4686 3.4686 3.4686 3.4686 9.7833 9.7833 9.7833 9.7833 k = 0.4302-0.3042 0.6124 ( 8714 PWs) bands (ev): -41.3040 -41.3040 -41.3040 -41.3040 -41.2786 -41.2786 -41.2786 -41.2786 -41.2555 -41.2555 -41.2555 -41.2555 -41.0749 -41.0749 -41.0749 -41.0749 2.7318 2.7318 2.7318 2.7318 3.1323 3.1323 3.1323 3.1323 3.5448 3.5448 3.5448 3.5448 9.6401 9.6401 9.6401 9.6401 k = 0.4186-0.2960 0.6124 ( 8738 PWs) bands (ev): -41.3080 -41.3080 -41.3080 -41.3080 -41.2782 -41.2782 -41.2782 -41.2782 -41.2515 -41.2515 -41.2515 -41.2515 -41.0753 -41.0753 -41.0753 -41.0753 2.6744 2.6744 2.6744 2.6744 3.1403 3.1403 3.1403 3.1403 3.6224 3.6224 3.6224 3.6224 9.4989 9.4989 9.4989 9.4989 k = 0.4070-0.2878 0.6124 ( 8730 PWs) bands (ev): -41.3119 -41.3119 -41.3119 -41.3119 -41.2777 -41.2777 -41.2777 -41.2777 -41.2475 -41.2475 -41.2475 -41.2475 -41.0758 -41.0758 -41.0758 -41.0758 2.6187 2.6187 2.6187 2.6187 3.1495 3.1495 3.1495 3.1495 3.7013 3.7013 3.7013 3.7013 9.3599 9.3599 9.3599 9.3599 k = 0.3953-0.2796 0.6124 ( 8734 PWs) bands (ev): -41.3158 -41.3158 -41.3158 -41.3158 -41.2772 -41.2772 -41.2772 -41.2772 -41.2436 -41.2436 -41.2436 -41.2436 -41.0763 -41.0763 -41.0763 -41.0763 2.5646 2.5646 2.5646 2.5646 3.1600 3.1600 3.1600 3.1600 3.7816 3.7816 3.7816 3.7816 9.2231 9.2231 9.2232 9.2232 k = 0.3837-0.2713 0.6124 ( 8734 PWs) bands (ev): -41.3196 -41.3196 -41.3196 -41.3196 -41.2766 -41.2766 -41.2766 -41.2766 -41.2398 -41.2398 -41.2398 -41.2398 -41.0769 -41.0769 -41.0769 -41.0769 2.5122 2.5122 2.5122 2.5122 3.1716 3.1716 3.1716 3.1716 3.8631 3.8631 3.8631 3.8631 9.0889 9.0889 9.0889 9.0889 k = 0.3721-0.2631 0.6124 ( 8734 PWs) bands (ev): -41.3234 -41.3234 -41.3234 -41.3234 -41.2760 -41.2760 -41.2760 -41.2760 -41.2360 -41.2360 -41.2360 -41.2360 -41.0776 -41.0776 -41.0776 -41.0776 2.4614 2.4614 2.4614 2.4614 3.1843 3.1843 3.1843 3.1843 3.9457 3.9457 3.9457 3.9457 8.9572 8.9572 8.9572 8.9572 k = 0.3605-0.2549 0.6124 ( 8732 PWs) bands (ev): -41.3271 -41.3271 -41.3271 -41.3271 -41.2753 -41.2753 -41.2753 -41.2753 -41.2322 -41.2322 -41.2322 -41.2322 -41.0783 -41.0783 -41.0783 -41.0783 2.4122 2.4122 2.4122 2.4122 3.1983 3.1983 3.1983 3.1983 4.0294 4.0294 4.0294 4.0294 8.8282 8.8282 8.8282 8.8282 k = 0.3488-0.2467 0.6124 ( 8736 PWs) bands (ev): -41.3308 -41.3308 -41.3308 -41.3308 -41.2745 -41.2745 -41.2745 -41.2745 -41.2285 -41.2285 -41.2285 -41.2285 -41.0791 -41.0791 -41.0791 -41.0791 2.3647 2.3647 2.3647 2.3647 3.2133 3.2133 3.2133 3.2133 4.1141 4.1141 4.1141 4.1141 8.7021 8.7021 8.7021 8.7021 k = 0.3372-0.2384 0.6124 ( 8746 PWs) bands (ev): -41.3343 -41.3343 -41.3343 -41.3343 -41.2737 -41.2737 -41.2737 -41.2737 -41.2249 -41.2249 -41.2249 -41.2249 -41.0799 -41.0799 -41.0799 -41.0799 2.3188 2.3188 2.3188 2.3188 3.2295 3.2295 3.2295 3.2295 4.1996 4.1996 4.1996 4.1996 8.5790 8.5790 8.5790 8.5790 k = 0.3256-0.2302 0.6124 ( 8746 PWs) bands (ev): -41.3378 -41.3378 -41.3378 -41.3378 -41.2729 -41.2729 -41.2729 -41.2729 -41.2213 -41.2213 -41.2213 -41.2213 -41.0808 -41.0808 -41.0808 -41.0808 2.2745 2.2745 2.2745 2.2745 3.2467 3.2467 3.2467 3.2467 4.2858 4.2858 4.2858 4.2858 8.4591 8.4591 8.4591 8.4591 k = 0.3140-0.2220 0.6124 ( 8750 PWs) bands (ev): -41.3413 -41.3413 -41.3413 -41.3413 -41.2720 -41.2720 -41.2720 -41.2720 -41.2178 -41.2178 -41.2178 -41.2178 -41.0817 -41.0817 -41.0817 -41.0817 2.2318 2.2318 2.2318 2.2318 3.2650 3.2650 3.2650 3.2650 4.3725 4.3725 4.3725 4.3725 8.3425 8.3425 8.3425 8.3425 k = 0.3023-0.2138 0.6124 ( 8742 PWs) bands (ev): -41.3446 -41.3446 -41.3446 -41.3446 -41.2711 -41.2711 -41.2711 -41.2711 -41.2144 -41.2144 -41.2144 -41.2144 -41.0827 -41.0827 -41.0827 -41.0827 2.1907 2.1907 2.1907 2.1907 3.2843 3.2843 3.2843 3.2843 4.4596 4.4596 4.4596 4.4596 8.2295 8.2295 8.2295 8.2295 k = 0.2907-0.2056 0.6124 ( 8746 PWs) bands (ev): -41.3479 -41.3479 -41.3479 -41.3479 -41.2702 -41.2702 -41.2702 -41.2702 -41.2111 -41.2111 -41.2111 -41.2111 -41.0837 -41.0837 -41.0837 -41.0837 2.1513 2.1513 2.1513 2.1513 3.3045 3.3045 3.3045 3.3045 4.5468 4.5468 4.5468 4.5468 8.1202 8.1202 8.1202 8.1202 k = 0.2791-0.1973 0.6124 ( 8742 PWs) bands (ev): -41.3510 -41.3510 -41.3510 -41.3510 -41.2692 -41.2692 -41.2692 -41.2692 -41.2078 -41.2078 -41.2078 -41.2078 -41.0847 -41.0847 -41.0847 -41.0847 2.1135 2.1135 2.1135 2.1135 3.3257 3.3257 3.3257 3.3257 4.6338 4.6338 4.6338 4.6338 8.0149 8.0149 8.0150 8.0150 k = 0.2674-0.1891 0.6124 ( 8744 PWs) bands (ev): -41.3541 -41.3541 -41.3541 -41.3541 -41.2682 -41.2682 -41.2682 -41.2682 -41.2047 -41.2047 -41.2047 -41.2047 -41.0857 -41.0857 -41.0857 -41.0857 2.0772 2.0772 2.0772 2.0772 3.3477 3.3477 3.3477 3.3477 4.7203 4.7203 4.7204 4.7204 7.9140 7.9140 7.9140 7.9140 k = 0.2558-0.1809 0.6124 ( 8738 PWs) bands (ev): -41.3571 -41.3571 -41.3571 -41.3571 -41.2672 -41.2672 -41.2672 -41.2672 -41.2016 -41.2016 -41.2016 -41.2016 -41.0868 -41.0868 -41.0868 -41.0868 2.0426 2.0426 2.0426 2.0426 3.3706 3.3706 3.3706 3.3706 4.8061 4.8061 4.8061 4.8061 7.8176 7.8176 7.8176 7.8176 k = 0.2442-0.1727 0.6124 ( 8736 PWs) bands (ev): -41.3600 -41.3600 -41.3600 -41.3600 -41.2662 -41.2662 -41.2662 -41.2662 -41.1986 -41.1986 -41.1986 -41.1986 -41.0879 -41.0879 -41.0879 -41.0879 2.0095 2.0095 2.0095 2.0095 3.3942 3.3942 3.3942 3.3942 4.8906 4.8906 4.8906 4.8906 7.7262 7.7262 7.7262 7.7262 k = 0.2326-0.1644 0.6124 ( 8740 PWs) bands (ev): -41.3627 -41.3627 -41.3627 -41.3627 -41.2651 -41.2651 -41.2651 -41.2651 -41.1958 -41.1958 -41.1957 -41.1957 -41.0890 -41.0890 -41.0890 -41.0890 1.9780 1.9780 1.9780 1.9780 3.4184 3.4184 3.4184 3.4184 4.9733 4.9733 4.9733 4.9733 7.6402 7.6402 7.6402 7.6402 k = 0.2209-0.1562 0.6124 ( 8736 PWs) bands (ev): -41.3654 -41.3654 -41.3654 -41.3654 -41.2641 -41.2641 -41.2641 -41.2641 -41.1930 -41.1930 -41.1930 -41.1930 -41.0901 -41.0901 -41.0901 -41.0901 1.9481 1.9481 1.9481 1.9481 3.4432 3.4432 3.4432 3.4432 5.0538 5.0538 5.0538 5.0538 7.5601 7.5601 7.5601 7.5601 k = 0.2093-0.1480 0.6124 ( 8736 PWs) bands (ev): -41.3679 -41.3679 -41.3679 -41.3679 -41.2631 -41.2631 -41.2631 -41.2631 -41.1903 -41.1903 -41.1903 -41.1903 -41.0912 -41.0912 -41.0912 -41.0912 1.9198 1.9198 1.9198 1.9198 3.4685 3.4685 3.4685 3.4685 5.1313 5.1313 5.1313 5.1313 7.4864 7.4864 7.4864 7.4864 k = 0.1977-0.1398 0.6124 ( 8746 PWs) bands (ev): -41.3703 -41.3703 -41.3703 -41.3703 -41.2620 -41.2620 -41.2620 -41.2620 -41.1878 -41.1878 -41.1878 -41.1878 -41.0924 -41.0924 -41.0923 -41.0923 1.8930 1.8930 1.8930 1.8930 3.4942 3.4942 3.4942 3.4942 5.2051 5.2051 5.2051 5.2051 7.4197 7.4197 7.4197 7.4197 k = 0.1860-0.1316 0.6124 ( 8740 PWs) bands (ev): -41.3726 -41.3726 -41.3726 -41.3726 -41.2610 -41.2610 -41.2610 -41.2610 -41.1854 -41.1854 -41.1854 -41.1854 -41.0935 -41.0935 -41.0935 -41.0935 1.8678 1.8678 1.8678 1.8678 3.5201 3.5201 3.5201 3.5201 5.2745 5.2745 5.2745 5.2745 7.3606 7.3606 7.3606 7.3606 k = 0.1744-0.1233 0.6124 ( 8732 PWs) bands (ev): -41.3748 -41.3748 -41.3748 -41.3748 -41.2600 -41.2600 -41.2600 -41.2600 -41.1830 -41.1830 -41.1830 -41.1830 -41.0945 -41.0945 -41.0945 -41.0945 1.8441 1.8441 1.8441 1.8441 3.5461 3.5461 3.5461 3.5461 5.3386 5.3386 5.3386 5.3386 7.3098 7.3098 7.3098 7.3098 k = 0.1628-0.1151 0.6124 ( 8730 PWs) bands (ev): -41.3769 -41.3769 -41.3769 -41.3769 -41.2591 -41.2591 -41.2591 -41.2591 -41.1809 -41.1809 -41.1809 -41.1809 -41.0956 -41.0956 -41.0956 -41.0956 1.8220 1.8220 1.8220 1.8220 3.5721 3.5721 3.5721 3.5721 5.3965 5.3965 5.3966 5.3966 7.2679 7.2679 7.2679 7.2679 k = 0.1512-0.1069 0.6124 ( 8734 PWs) bands (ev): -41.3788 -41.3788 -41.3788 -41.3788 -41.2581 -41.2581 -41.2581 -41.2581 -41.1788 -41.1788 -41.1788 -41.1788 -41.0967 -41.0967 -41.0967 -41.0967 1.8015 1.8015 1.8015 1.8015 3.5979 3.5979 3.5979 3.5979 5.4477 5.4477 5.4477 5.4477 7.2353 7.2353 7.2353 7.2353 k = 0.1395-0.0987 0.6124 ( 8732 PWs) bands (ev): -41.3806 -41.3806 -41.3806 -41.3806 -41.2572 -41.2572 -41.2572 -41.2572 -41.1769 -41.1769 -41.1769 -41.1769 -41.0977 -41.0977 -41.0977 -41.0977 1.7825 1.7825 1.7825 1.7825 3.6232 3.6232 3.6232 3.6232 5.4914 5.4914 5.4914 5.4914 7.2123 7.2123 7.2123 7.2123 k = 0.1279-0.0904 0.6124 ( 8752 PWs) bands (ev): -41.3822 -41.3822 -41.3822 -41.3822 -41.2564 -41.2564 -41.2564 -41.2564 -41.1751 -41.1751 -41.1751 -41.1751 -41.0987 -41.0987 -41.0987 -41.0987 1.7650 1.7650 1.7650 1.7650 3.6479 3.6479 3.6479 3.6479 5.5274 5.5274 5.5275 5.5275 7.1989 7.1989 7.1989 7.1989 k = 0.1163-0.0822 0.6124 ( 8740 PWs) bands (ev): -41.3837 -41.3837 -41.3837 -41.3837 -41.2556 -41.2556 -41.2556 -41.2556 -41.1734 -41.1734 -41.1734 -41.1734 -41.0996 -41.0996 -41.0996 -41.0996 1.7490 1.7490 1.7490 1.7490 3.6717 3.6717 3.6717 3.6717 5.5557 5.5557 5.5558 5.5558 7.1945 7.1945 7.1946 7.1946 k = 0.1047-0.0740 0.6124 ( 8736 PWs) bands (ev): -41.3851 -41.3851 -41.3851 -41.3851 -41.2548 -41.2548 -41.2548 -41.2548 -41.1719 -41.1719 -41.1719 -41.1719 -41.1004 -41.1004 -41.1004 -41.1004 1.7346 1.7346 1.7346 1.7346 3.6944 3.6944 3.6944 3.6944 5.5768 5.5768 5.5768 5.5768 7.1984 7.1984 7.1984 7.1984 k = 0.0930-0.0658 0.6124 ( 8750 PWs) bands (ev): -41.3864 -41.3864 -41.3864 -41.3864 -41.2542 -41.2542 -41.2542 -41.2542 -41.1705 -41.1705 -41.1705 -41.1705 -41.1012 -41.1012 -41.1012 -41.1012 1.7217 1.7217 1.7217 1.7217 3.7158 3.7158 3.7158 3.7158 5.5912 5.5912 5.5913 5.5913 7.2090 7.2090 7.2091 7.2091 k = 0.0814-0.0576 0.6124 ( 8750 PWs) bands (ev): -41.3875 -41.3875 -41.3875 -41.3875 -41.2536 -41.2536 -41.2536 -41.2536 -41.1693 -41.1693 -41.1693 -41.1693 -41.1020 -41.1020 -41.1020 -41.1020 1.7104 1.7104 1.7104 1.7104 3.7356 3.7356 3.7356 3.7356 5.6002 5.6002 5.6002 5.6002 7.2249 7.2249 7.2249 7.2249 k = 0.0698-0.0493 0.6124 ( 8754 PWs) bands (ev): -41.3884 -41.3884 -41.3884 -41.3884 -41.2530 -41.2530 -41.2530 -41.2530 -41.1682 -41.1682 -41.1682 -41.1682 -41.1026 -41.1026 -41.1026 -41.1026 1.7005 1.7005 1.7005 1.7005 3.7534 3.7534 3.7534 3.7534 5.6048 5.6048 5.6048 5.6048 7.2441 7.2441 7.2441 7.2441 k = 0.0581-0.0411 0.6124 ( 8744 PWs) bands (ev): -41.3892 -41.3892 -41.3892 -41.3892 -41.2525 -41.2525 -41.2525 -41.2525 -41.1673 -41.1673 -41.1673 -41.1673 -41.1032 -41.1032 -41.1032 -41.1032 1.6922 1.6922 1.6922 1.6922 3.7690 3.7690 3.7691 3.7691 5.6063 5.6063 5.6063 5.6063 7.2646 7.2646 7.2646 7.2646 k = 0.0465-0.0329 0.6124 ( 8744 PWs) bands (ev): -41.3899 -41.3899 -41.3899 -41.3899 -41.2522 -41.2522 -41.2522 -41.2522 -41.1665 -41.1665 -41.1665 -41.1665 -41.1036 -41.1036 -41.1036 -41.1036 1.6854 1.6854 1.6854 1.6854 3.7823 3.7823 3.7823 3.7823 5.6058 5.6058 5.6058 5.6058 7.2845 7.2845 7.2845 7.2845 k = 0.0349-0.0247 0.6124 ( 8742 PWs) bands (ev): -41.3904 -41.3904 -41.3904 -41.3904 -41.2518 -41.2518 -41.2518 -41.2518 -41.1660 -41.1660 -41.1660 -41.1660 -41.1040 -41.1040 -41.1040 -41.1040 1.6801 1.6801 1.6801 1.6801 3.7928 3.7928 3.7928 3.7928 5.6042 5.6042 5.6043 5.6043 7.3021 7.3021 7.3021 7.3021 k = 0.0233-0.0164 0.6124 ( 8734 PWs) bands (ev): -41.3908 -41.3908 -41.3908 -41.3908 -41.2516 -41.2516 -41.2516 -41.2516 -41.1655 -41.1655 -41.1655 -41.1655 -41.1043 -41.1043 -41.1043 -41.1043 1.6763 1.6763 1.6763 1.6763 3.8005 3.8005 3.8005 3.8005 5.6025 5.6025 5.6026 5.6026 7.3158 7.3158 7.3158 7.3158 k = 0.0116-0.0082 0.6124 ( 8746 PWs) bands (ev): -41.3910 -41.3910 -41.3910 -41.3910 -41.2515 -41.2515 -41.2515 -41.2515 -41.1653 -41.1653 -41.1653 -41.1653 -41.1045 -41.1045 -41.1045 -41.1045 1.6740 1.6740 1.6740 1.6740 3.8052 3.8052 3.8052 3.8052 5.6013 5.6013 5.6013 5.6013 7.3245 7.3245 7.3245 7.3245 k = 0.0000 0.0000 0.6124 ( 8758 PWs) bands (ev): -41.3911 -41.3911 -41.3911 -41.3911 -41.2515 -41.2515 -41.2515 -41.2515 -41.1652 -41.1652 -41.1652 -41.1652 -41.1045 -41.1045 -41.1045 -41.1045 1.6733 1.6733 1.6733 1.6733 3.8068 3.8068 3.8068 3.8068 5.6008 5.6008 5.6008 5.6008 7.3275 7.3275 7.3275 7.3275 k = 0.0000 0.0000 0.6124 ( 8758 PWs) bands (ev): -41.3911 -41.3911 -41.3911 -41.3911 -41.2515 -41.2515 -41.2515 -41.2515 -41.1652 -41.1652 -41.1652 -41.1652 -41.1045 -41.1045 -41.1045 -41.1045 1.6733 1.6733 1.6733 1.6733 3.8068 3.8068 3.8068 3.8068 5.6008 5.6008 5.6008 5.6008 7.3275 7.3275 7.3275 7.3275 k = 0.0000 0.0000 0.5981 ( 8754 PWs) bands (ev): -41.3972 -41.3972 -41.3850 -41.3850 -41.2516 -41.2516 -41.2512 -41.2512 -41.1663 -41.1663 -41.1641 -41.1641 -41.1046 -41.1046 -41.1045 -41.1045 1.6130 1.6130 1.7351 1.7351 3.8022 3.8022 3.8127 3.8127 5.5870 5.5870 5.6127 5.6128 7.2856 7.2856 7.3704 7.3704 k = 0.0000 0.0000 0.5839 ( 8738 PWs) bands (ev): -41.4032 -41.4032 -41.3789 -41.3789 -41.2517 -41.2517 -41.2509 -41.2509 -41.1674 -41.1674 -41.1630 -41.1630 -41.1047 -41.1047 -41.1046 -41.1046 1.5543 1.5543 1.7984 1.7984 3.7990 3.7990 3.8200 3.8200 5.5714 5.5714 5.6227 5.6228 7.2448 7.2448 7.4143 7.4143 k = 0.0000 0.0000 0.5696 ( 8742 PWs) bands (ev): -41.4093 -41.4093 -41.3727 -41.3727 -41.2517 -41.2517 -41.2505 -41.2505 -41.1686 -41.1686 -41.1620 -41.1620 -41.1050 -41.1050 -41.1048 -41.1048 1.4972 1.4972 1.8633 1.8633 3.7971 3.7971 3.8287 3.8287 5.5540 5.5540 5.6308 5.6308 7.2052 7.2053 7.4589 7.4589 k = 0.0000 0.0000 0.5554 ( 8734 PWs) bands (ev): -41.4152 -41.4152 -41.3666 -41.3666 -41.2516 -41.2516 -41.2500 -41.2500 -41.1697 -41.1697 -41.1609 -41.1609 -41.1053 -41.1053 -41.1051 -41.1051 1.4415 1.4415 1.9296 1.9296 3.7966 3.7966 3.8388 3.8388 5.5350 5.5350 5.6368 5.6368 7.1669 7.1669 7.5043 7.5043 k = 0.0000 0.0000 0.5412 ( 8728 PWs) bands (ev): -41.4212 -41.4212 -41.3605 -41.3605 -41.2514 -41.2514 -41.2494 -41.2494 -41.1708 -41.1708 -41.1599 -41.1599 -41.1057 -41.1057 -41.1054 -41.1054 1.3874 1.3874 1.9975 1.9975 3.7974 3.7974 3.8502 3.8502 5.5144 5.5144 5.6408 5.6408 7.1298 7.1298 7.5501 7.5502 k = 0.0000 0.0000 0.5269 ( 8736 PWs) bands (ev): -41.4271 -41.4271 -41.3545 -41.3545 -41.2511 -41.2511 -41.2488 -41.2488 -41.1720 -41.1720 -41.1589 -41.1589 -41.1061 -41.1061 -41.1058 -41.1058 1.3349 1.3349 2.0668 2.0668 3.7995 3.7995 3.8630 3.8630 5.4923 5.4923 5.6428 5.6429 7.0940 7.0941 7.5964 7.5964 k = 0.0000 0.0000 0.5127 ( 8732 PWs) bands (ev): -41.4329 -41.4329 -41.3484 -41.3484 -41.2508 -41.2508 -41.2481 -41.2481 -41.1731 -41.1731 -41.1580 -41.1580 -41.1067 -41.1067 -41.1063 -41.1063 1.2839 1.2839 2.1376 2.1376 3.8030 3.8030 3.8771 3.8771 5.4689 5.4689 5.6428 5.6429 7.0596 7.0596 7.6430 7.6430 k = 0.0000 0.0000 0.4984 ( 8720 PWs) bands (ev): -41.4386 -41.4386 -41.3424 -41.3424 -41.2504 -41.2504 -41.2473 -41.2473 -41.1743 -41.1743 -41.1570 -41.1570 -41.1073 -41.1073 -41.1069 -41.1069 1.2344 1.2344 2.2098 2.2098 3.8078 3.8078 3.8926 3.8926 5.4443 5.4443 5.6408 5.6409 7.0264 7.0264 7.6896 7.6896 k = 0.0000 0.0000 0.4842 ( 8712 PWs) bands (ev): -41.4443 -41.4443 -41.3364 -41.3364 -41.2499 -41.2499 -41.2464 -41.2464 -41.1754 -41.1754 -41.1561 -41.1561 -41.1080 -41.1080 -41.1075 -41.1075 1.1865 1.1865 2.2835 2.2835 3.8139 3.8139 3.9094 3.9094 5.4185 5.4186 5.6368 5.6369 6.9945 6.9945 7.7361 7.7361 k = 0.0000 0.0000 0.4700 ( 8726 PWs) bands (ev): -41.4500 -41.4500 -41.3305 -41.3305 -41.2493 -41.2493 -41.2454 -41.2454 -41.1765 -41.1765 -41.1553 -41.1553 -41.1088 -41.1088 -41.1083 -41.1083 1.1401 1.1401 2.3585 2.3585 3.8213 3.8213 3.9276 3.9276 5.3919 5.3919 5.6309 5.6309 6.9638 6.9638 7.7823 7.7823 k = 0.0000 0.0000 0.4557 ( 8731 PWs) bands (ev): -41.4555 -41.4555 -41.3246 -41.3246 -41.2486 -41.2486 -41.2444 -41.2444 -41.1777 -41.1777 -41.1545 -41.1545 -41.1096 -41.1096 -41.1091 -41.1091 1.0952 1.0952 2.4348 2.4348 3.8300 3.8300 3.9470 3.9470 5.3644 5.3644 5.6230 5.6230 6.9344 6.9344 7.8281 7.8281 k = 0.0000 0.0000 0.4415 ( 8727 PWs) bands (ev): -41.4609 -41.4609 -41.3188 -41.3188 -41.2479 -41.2479 -41.2433 -41.2433 -41.1788 -41.1788 -41.1537 -41.1537 -41.1106 -41.1106 -41.1100 -41.1100 1.0518 1.0518 2.5125 2.5125 3.8399 3.8399 3.9677 3.9677 5.3363 5.3363 5.6132 5.6132 6.9061 6.9061 7.8733 7.8733 k = 0.0000 0.0000 0.4272 ( 8727 PWs) bands (ev): -41.4662 -41.4662 -41.3130 -41.3130 -41.2471 -41.2471 -41.2421 -41.2421 -41.1799 -41.1799 -41.1530 -41.1530 -41.1116 -41.1116 -41.1110 -41.1110 1.0099 1.0099 2.5913 2.5913 3.8511 3.8511 3.9897 3.9897 5.3076 5.3076 5.6015 5.6015 6.8789 6.8789 7.9177 7.9177 k = 0.0000 0.0000 0.4130 ( 8725 PWs) bands (ev): -41.4715 -41.4715 -41.3074 -41.3074 -41.2462 -41.2462 -41.2409 -41.2409 -41.1810 -41.1810 -41.1523 -41.1523 -41.1126 -41.1126 -41.1120 -41.1120 0.9695 0.9695 2.6714 2.6714 3.8636 3.8636 4.0129 4.0129 5.2785 5.2786 5.5880 5.5880 6.8527 6.8527 7.9612 7.9612 k = 0.0000 0.0000 0.3988 ( 8725 PWs) bands (ev): -41.4766 -41.4766 -41.3018 -41.3018 -41.2453 -41.2453 -41.2396 -41.2396 -41.1820 -41.1820 -41.1516 -41.1516 -41.1137 -41.1137 -41.1131 -41.1131 0.9306 0.9306 2.7525 2.7525 3.8772 3.8772 4.0373 4.0373 5.2493 5.2493 5.5727 5.5727 6.8276 6.8276 8.0036 8.0036 k = 0.0000 0.0000 0.3845 ( 8717 PWs) bands (ev): -41.4816 -41.4816 -41.2962 -41.2962 -41.2443 -41.2443 -41.2382 -41.2382 -41.1831 -41.1831 -41.1510 -41.1510 -41.1149 -41.1149 -41.1143 -41.1143 0.8931 0.8931 2.8347 2.8347 3.8920 3.8920 4.0628 4.0628 5.2199 5.2199 5.5557 5.5557 6.8033 6.8033 8.0448 8.0448 k = 0.0000 0.0000 0.3703 ( 8717 PWs) bands (ev): -41.4864 -41.4864 -41.2908 -41.2908 -41.2432 -41.2432 -41.2368 -41.2368 -41.1841 -41.1841 -41.1505 -41.1505 -41.1162 -41.1162 -41.1155 -41.1155 0.8571 0.8571 2.9178 2.9178 3.9081 3.9081 4.0895 4.0895 5.1906 5.1906 5.5370 5.5370 6.7799 6.7799 8.0846 8.0846 k = 0.0000 0.0000 0.3560 ( 8721 PWs) bands (ev): -41.4912 -41.4912 -41.2855 -41.2855 -41.2421 -41.2421 -41.2353 -41.2353 -41.1851 -41.1851 -41.1500 -41.1500 -41.1175 -41.1175 -41.1168 -41.1168 0.8226 0.8226 3.0017 3.0017 3.9253 3.9253 4.1172 4.1172 5.1614 5.1614 5.5166 5.5167 6.7573 6.7573 8.1228 8.1229 k = 0.0000 0.0000 0.3418 ( 8723 PWs) bands (ev): -41.4958 -41.4958 -41.2803 -41.2803 -41.2409 -41.2409 -41.2338 -41.2338 -41.1861 -41.1861 -41.1496 -41.1496 -41.1188 -41.1188 -41.1182 -41.1182 0.7895 0.7895 3.0864 3.0864 3.9436 3.9436 4.1460 4.1460 5.1326 5.1326 5.4948 5.4948 6.7354 6.7354 8.1595 8.1595 k = 0.0000 0.0000 0.3275 ( 8715 PWs) bands (ev): -41.5002 -41.5002 -41.2753 -41.2753 -41.2396 -41.2396 -41.2322 -41.2322 -41.1871 -41.1871 -41.1492 -41.1492 -41.1202 -41.1202 -41.1196 -41.1196 0.7579 0.7579 3.1716 3.1716 3.9630 3.9630 4.1757 4.1757 5.1041 5.1041 5.4714 5.4714 6.7142 6.7142 8.1945 8.1945 k = 0.0000 0.0000 0.3133 ( 8703 PWs) bands (ev): -41.5046 -41.5046 -41.2703 -41.2703 -41.2383 -41.2383 -41.2305 -41.2305 -41.1880 -41.1880 -41.1488 -41.1488 -41.1217 -41.1217 -41.1210 -41.1210 0.7276 0.7276 3.2573 3.2573 3.9836 3.9836 4.2062 4.2062 5.0762 5.0762 5.4466 5.4466 6.6936 6.6936 8.2276 8.2277 k = 0.0000 0.0000 0.2991 ( 8711 PWs) bands (ev): -41.5087 -41.5087 -41.2655 -41.2655 -41.2369 -41.2369 -41.2289 -41.2289 -41.1889 -41.1889 -41.1486 -41.1486 -41.1232 -41.1232 -41.1226 -41.1226 0.6988 0.6988 3.3432 3.3432 4.0052 4.0052 4.2376 4.2376 5.0490 5.0490 5.4204 5.4204 6.6736 6.6736 8.2590 8.2590 k = 0.0000 0.0000 0.2848 ( 8711 PWs) bands (ev): -41.5127 -41.5127 -41.2609 -41.2609 -41.2354 -41.2354 -41.2271 -41.2271 -41.1898 -41.1898 -41.1484 -41.1484 -41.1247 -41.1247 -41.1241 -41.1241 0.6714 0.6714 3.4292 3.4292 4.0279 4.0279 4.2696 4.2696 5.0224 5.0224 5.3929 5.3930 6.6541 6.6541 8.2884 8.2884 k = 0.0000 0.0000 0.2706 ( 8707 PWs) bands (ev): -41.5165 -41.5165 -41.2564 -41.2564 -41.2339 -41.2339 -41.2254 -41.2254 -41.1906 -41.1906 -41.1482 -41.1482 -41.1263 -41.1263 -41.1257 -41.1257 0.6454 0.6454 3.5151 3.5151 4.0516 4.0516 4.3022 4.3022 4.9967 4.9967 5.3643 5.3643 6.6351 6.6351 8.3158 8.3159 k = 0.0000 0.0000 0.2563 ( 8709 PWs) bands (ev): -41.5202 -41.5202 -41.2521 -41.2521 -41.2323 -41.2323 -41.2236 -41.2236 -41.1914 -41.1914 -41.1481 -41.1481 -41.1279 -41.1279 -41.1274 -41.1274 0.6208 0.6208 3.6005 3.6005 4.0762 4.0762 4.3353 4.3353 4.9720 4.9720 5.3345 5.3345 6.6165 6.6165 8.3414 8.3414 k = 0.0000 0.0000 0.2421 ( 8713 PWs) bands (ev): -41.5237 -41.5237 -41.2480 -41.2480 -41.2306 -41.2306 -41.2218 -41.2218 -41.1922 -41.1922 -41.1480 -41.1480 -41.1295 -41.1295 -41.1290 -41.1290 0.5976 0.5976 3.6853 3.6853 4.1019 4.1019 4.3688 4.3688 4.9482 4.9482 5.3036 5.3036 6.5984 6.5984 8.3650 8.3650 k = 0.0000 0.0000 0.2279 ( 8709 PWs) bands (ev): -41.5270 -41.5270 -41.2442 -41.2442 -41.2288 -41.2288 -41.2200 -41.2200 -41.1929 -41.1929 -41.1480 -41.1480 -41.1312 -41.1312 -41.1307 -41.1307 0.5758 0.5758 3.7691 3.7691 4.1284 4.1284 4.4024 4.4024 4.9256 4.9256 5.2718 5.2718 6.5808 6.5808 8.3867 8.3867 k = 0.0000 0.0000 0.2136 ( 8693 PWs) bands (ev): -41.5302 -41.5302 -41.2407 -41.2407 -41.2268 -41.2268 -41.2181 -41.2181 -41.1936 -41.1936 -41.1481 -41.1481 -41.1328 -41.1328 -41.1324 -41.1324 0.5553 0.5553 3.8515 3.8515 4.1559 4.1559 4.4361 4.4361 4.9041 4.9041 5.2391 5.2391 6.5636 6.5636 8.4065 8.4065 k = 0.0000 0.0000 0.1994 ( 8693 PWs) bands (ev): -41.5331 -41.5331 -41.2376 -41.2376 -41.2246 -41.2246 -41.2163 -41.2163 -41.1942 -41.1942 -41.1482 -41.1482 -41.1345 -41.1345 -41.1341 -41.1341 0.5362 0.5362 3.9322 3.9322 4.1842 4.1842 4.4696 4.4696 4.8839 4.8840 5.2057 5.2057 6.5469 6.5469 8.4245 8.4245 k = 0.0000 0.0000 0.1851 ( 8685 PWs) bands (ev): -41.5359 -41.5359 -41.2347 -41.2347 -41.2223 -41.2223 -41.2145 -41.2145 -41.1948 -41.1948 -41.1483 -41.1483 -41.1361 -41.1361 -41.1358 -41.1358 0.5184 0.5184 4.0107 4.0107 4.2132 4.2132 4.5028 4.5028 4.8651 4.8651 5.1715 5.1715 6.5307 6.5307 8.4408 8.4408 k = 0.0000 0.0000 0.1709 ( 8689 PWs) bands (ev): -41.5384 -41.5384 -41.2323 -41.2323 -41.2199 -41.2199 -41.2127 -41.2127 -41.1954 -41.1954 -41.1485 -41.1485 -41.1378 -41.1378 -41.1375 -41.1375 0.5020 0.5020 4.0864 4.0864 4.2431 4.2431 4.5353 4.5353 4.8477 4.8477 5.1368 5.1368 6.5151 6.5151 8.4553 8.4554 k = 0.0000 0.0000 0.1567 ( 8693 PWs) bands (ev): -41.5408 -41.5408 -41.2301 -41.2301 -41.2173 -41.2173 -41.2109 -41.2109 -41.1959 -41.1959 -41.1487 -41.1487 -41.1394 -41.1394 -41.1392 -41.1392 0.4869 0.4869 4.1589 4.1590 4.2736 4.2736 4.5670 4.5671 4.8319 4.8319 5.1016 5.1016 6.5002 6.5002 8.4683 8.4683 k = 0.0000 0.0000 0.1424 ( 8703 PWs) bands (ev): -41.5430 -41.5430 -41.2283 -41.2283 -41.2148 -41.2148 -41.2092 -41.2092 -41.1964 -41.1964 -41.1490 -41.1490 -41.1410 -41.1410 -41.1408 -41.1408 0.4732 0.4732 4.2276 4.2276 4.3046 4.3047 4.5977 4.5977 4.8176 4.8177 5.0660 5.0660 6.4860 6.4860 8.4797 8.4798 k = 0.0000 0.0000 0.1282 ( 8699 PWs) bands (ev): -41.5450 -41.5450 -41.2266 -41.2266 -41.2122 -41.2122 -41.2075 -41.2075 -41.1969 -41.1969 -41.1492 -41.1492 -41.1425 -41.1425 -41.1424 -41.1424 0.4607 0.4607 4.2918 4.2918 4.3363 4.3363 4.6269 4.6269 4.8052 4.8052 5.0302 5.0302 6.4727 6.4727 8.4898 8.4898 k = 0.0000 0.0000 0.1139 ( 8695 PWs) bands (ev): -41.5468 -41.5468 -41.2252 -41.2252 -41.2097 -41.2097 -41.2059 -41.2059 -41.1973 -41.1973 -41.1494 -41.1494 -41.1440 -41.1440 -41.1439 -41.1439 0.4496 0.4496 4.3507 4.3508 4.3682 4.3682 4.6544 4.6544 4.7945 4.7945 4.9944 4.9944 6.4604 6.4604 8.4984 8.4985 k = 0.0000 0.0000 0.0997 ( 8689 PWs) bands (ev): -41.5484 -41.5484 -41.2239 -41.2239 -41.2074 -41.2074 -41.2044 -41.2044 -41.1976 -41.1976 -41.1497 -41.1497 -41.1454 -41.1454 -41.1453 -41.1453 0.4398 0.4398 4.4004 4.4004 4.4038 4.4038 4.6799 4.6799 4.7859 4.7859 4.9587 4.9587 6.4492 6.4492 8.5059 8.5059 k = 0.0000 0.0000 0.0854 ( 8685 PWs) bands (ev): -41.5497 -41.5497 -41.2229 -41.2229 -41.2053 -41.2053 -41.2030 -41.2030 -41.1979 -41.1979 -41.1499 -41.1499 -41.1467 -41.1467 -41.1467 -41.1467 0.4314 0.4314 4.4326 4.4326 4.4502 4.4502 4.7030 4.7030 4.7794 4.7794 4.9234 4.9234 6.4392 6.4392 8.5121 8.5121 k = 0.0000 0.0000 0.0712 ( 8681 PWs) bands (ev): -41.5509 -41.5509 -41.2220 -41.2220 -41.2034 -41.2034 -41.2018 -41.2018 -41.1982 -41.1982 -41.1502 -41.1502 -41.1478 -41.1478 -41.1478 -41.1478 0.4242 0.4242 4.4645 4.4645 4.4895 4.4895 4.7233 4.7233 4.7749 4.7750 4.8889 4.8889 6.4306 6.4306 8.5173 8.5173 k = 0.0000 0.0000 0.0570 ( 8685 PWs) bands (ev): -41.5519 -41.5519 -41.2212 -41.2212 -41.2018 -41.2018 -41.2008 -41.2008 -41.1984 -41.1984 -41.1504 -41.1504 -41.1488 -41.1488 -41.1488 -41.1488 0.4183 0.4183 4.4953 4.4953 4.5211 4.5211 4.7406 4.7406 4.7725 4.7726 4.8559 4.8559 6.4234 6.4234 8.5214 8.5214 k = 0.0000 0.0000 0.0427 ( 8679 PWs) bands (ev): -41.5526 -41.5526 -41.2206 -41.2206 -41.2005 -41.2005 -41.1999 -41.1999 -41.1986 -41.1986 -41.1505 -41.1505 -41.1497 -41.1497 -41.1496 -41.1496 0.4138 0.4138 4.5242 4.5242 4.5450 4.5450 4.7545 4.7545 4.7718 4.7718 4.8252 4.8252 6.4178 6.4178 8.5245 8.5246 k = 0.0000 0.0000 0.0285 ( 8679 PWs) bands (ev): -41.5531 -41.5531 -41.2202 -41.2202 -41.1996 -41.1996 -41.1993 -41.1993 -41.1987 -41.1987 -41.1507 -41.1507 -41.1503 -41.1503 -41.1502 -41.1502 0.4105 0.4105 4.5493 4.5493 4.5615 4.5615 4.7647 4.7647 4.7721 4.7721 4.7989 4.7989 6.4137 6.4137 8.5268 8.5268 k = 0.0000 0.0000 0.0142 ( 8685 PWs) bands (ev): -41.5535 -41.5535 -41.2199 -41.2199 -41.1990 -41.1990 -41.1989 -41.1989 -41.1988 -41.1988 -41.1507 -41.1507 -41.1506 -41.1506 -41.1506 -41.1506 0.4086 0.4086 4.5674 4.5674 4.5710 4.5710 4.7709 4.7709 4.7727 4.7727 4.7801 4.7801 6.4112 6.4112 8.5281 8.5281 k = 0.0000 0.0000 0.0000 ( 8685 PWs) bands (ev): -41.5536 -41.5536 -41.2198 -41.2198 -41.1988 -41.1988 -41.1988 -41.1988 -41.1988 -41.1988 -41.1508 -41.1508 -41.1508 -41.1508 -41.1508 -41.1508 0.4079 0.4079 4.5742 4.5742 4.5742 4.5742 4.7730 4.7730 4.7730 4.7730 4.7730 4.7730 6.4104 6.4104 8.5284 8.5285 k = 0.0000 0.0000 0.0000 ( 8685 PWs) bands (ev): -41.5536 -41.5536 -41.2198 -41.2198 -41.1988 -41.1988 -41.1988 -41.1988 -41.1988 -41.1988 -41.1508 -41.1508 -41.1508 -41.1508 -41.1508 -41.1508 0.4079 0.4079 4.5742 4.5742 4.5742 4.5742 4.7730 4.7730 4.7730 4.7730 4.7730 4.7730 6.4104 6.4104 8.5285 8.5286 k = 0.0048 0.0068 0.0118 ( 8685 PWs) bands (ev): -41.5535 -41.5535 -41.2199 -41.2199 -41.1990 -41.1990 -41.1990 -41.1990 -41.1988 -41.1988 -41.1507 -41.1507 -41.1506 -41.1506 -41.1506 -41.1506 0.4086 0.4086 4.5690 4.5690 4.5690 4.5690 4.7695 4.7695 4.7772 4.7772 4.7772 4.7772 6.4113 6.4113 8.5292 8.5294 k = 0.0096 0.0136 0.0236 ( 8676 PWs) bands (ev): -41.5531 -41.5531 -41.2202 -41.2202 -41.1995 -41.1995 -41.1995 -41.1995 -41.1986 -41.1986 -41.1506 -41.1506 -41.1502 -41.1502 -41.1502 -41.1502 0.4106 0.4106 4.5547 4.5547 4.5547 4.5547 4.7590 4.7590 4.7888 4.7888 4.7888 4.7888 6.4138 6.4138 8.5317 8.5319 k = 0.0144 0.0204 0.0353 ( 8670 PWs) bands (ev): -41.5526 -41.5526 -41.2206 -41.2206 -41.2004 -41.2004 -41.2004 -41.2004 -41.1984 -41.1984 -41.1505 -41.1505 -41.1496 -41.1496 -41.1496 -41.1496 0.4139 0.4139 4.5331 4.5331 4.5331 4.5331 4.7418 4.7418 4.8058 4.8058 4.8058 4.8058 6.4179 6.4179 8.5356 8.5358 k = 0.0192 0.0272 0.0471 ( 8679 PWs) bands (ev): -41.5518 -41.5518 -41.2212 -41.2212 -41.2015 -41.2015 -41.2015 -41.2015 -41.1980 -41.1980 -41.1503 -41.1503 -41.1488 -41.1488 -41.1488 -41.1488 0.4186 0.4186 4.5061 4.5061 4.5061 4.5061 4.7181 4.7181 4.8266 4.8266 4.8266 4.8266 6.4237 6.4237 8.5409 8.5409 k = 0.0240 0.0340 0.0589 ( 8679 PWs) bands (ev): -41.5508 -41.5508 -41.2220 -41.2220 -41.2030 -41.2030 -41.2030 -41.2030 -41.1976 -41.1976 -41.1501 -41.1501 -41.1478 -41.1478 -41.1478 -41.1478 0.4246 0.4246 4.4750 4.4750 4.4750 4.4750 4.6884 4.6884 4.8501 4.8501 4.8501 4.8501 6.4310 6.4310 8.5473 8.5473 k = 0.0288 0.0408 0.0707 ( 8682 PWs) bands (ev): -41.5496 -41.5496 -41.2229 -41.2229 -41.2047 -41.2047 -41.2047 -41.2047 -41.1971 -41.1971 -41.1498 -41.1498 -41.1466 -41.1466 -41.1466 -41.1466 0.4320 0.4320 4.4404 4.4404 4.4404 4.4404 4.6531 4.6531 4.8757 4.8757 4.8757 4.8757 6.4398 6.4398 8.5545 8.5545 k = 0.0337 0.0476 0.0824 ( 8682 PWs) bands (ev): -41.5482 -41.5482 -41.2240 -41.2240 -41.2066 -41.2066 -41.2066 -41.2066 -41.1965 -41.1965 -41.1495 -41.1495 -41.1453 -41.1453 -41.1453 -41.1453 0.4407 0.4407 4.4029 4.4029 4.4029 4.4029 4.6129 4.6129 4.9032 4.9032 4.9032 4.9032 6.4501 6.4501 8.5623 8.5624 k = 0.0385 0.0544 0.0942 ( 8688 PWs) bands (ev): -41.5466 -41.5466 -41.2253 -41.2253 -41.2087 -41.2087 -41.2087 -41.2087 -41.1958 -41.1958 -41.1491 -41.1491 -41.1440 -41.1440 -41.1440 -41.1440 0.4507 0.4507 4.3628 4.3628 4.3628 4.3628 4.5682 4.5682 4.9325 4.9325 4.9325 4.9326 6.4617 6.4617 8.5703 8.5705 k = 0.0433 0.0612 0.1060 ( 8694 PWs) bands (ev): -41.5448 -41.5448 -41.2267 -41.2267 -41.2110 -41.2110 -41.2110 -41.2110 -41.1950 -41.1950 -41.1488 -41.1488 -41.1425 -41.1425 -41.1425 -41.1425 0.4621 0.4621 4.3202 4.3203 4.3203 4.3203 4.5195 4.5195 4.9637 4.9637 4.9637 4.9637 6.4748 6.4748 8.5782 8.5783 k = 0.0481 0.0680 0.1178 ( 8700 PWs) bands (ev): -41.5428 -41.5428 -41.2282 -41.2282 -41.2134 -41.2134 -41.2134 -41.2134 -41.1941 -41.1941 -41.1483 -41.1483 -41.1411 -41.1411 -41.1411 -41.1411 0.4748 0.4748 4.2756 4.2756 4.2756 4.2756 4.4675 4.4675 4.9967 4.9967 4.9967 4.9967 6.4892 6.4892 8.5859 8.5860 k = 0.0529 0.0748 0.1295 ( 8688 PWs) bands (ev): -41.5405 -41.5405 -41.2298 -41.2298 -41.2160 -41.2160 -41.2160 -41.2160 -41.1932 -41.1932 -41.1479 -41.1479 -41.1395 -41.1395 -41.1395 -41.1395 0.4889 0.4889 4.2289 4.2289 4.2289 4.2289 4.4127 4.4127 5.0316 5.0316 5.0317 5.0317 6.5049 6.5049 8.5927 8.5929 k = 0.0577 0.0816 0.1413 ( 8682 PWs) bands (ev): -41.5381 -41.5381 -41.2316 -41.2316 -41.2186 -41.2186 -41.2186 -41.2186 -41.1921 -41.1921 -41.1474 -41.1474 -41.1380 -41.1380 -41.1380 -41.1380 0.5044 0.5044 4.1805 4.1805 4.1805 4.1805 4.3554 4.3554 5.0687 5.0687 5.0687 5.0687 6.5220 6.5220 8.5987 8.5988 k = 0.0625 0.0884 0.1531 ( 8676 PWs) bands (ev): -41.5354 -41.5354 -41.2335 -41.2335 -41.2214 -41.2214 -41.2214 -41.2214 -41.1910 -41.1910 -41.1469 -41.1469 -41.1364 -41.1364 -41.1364 -41.1364 0.5212 0.5212 4.1305 4.1305 4.1305 4.1305 4.2961 4.2961 5.1078 5.1078 5.1078 5.1078 6.5404 6.5404 8.6037 8.6038 k = 0.0673 0.0952 0.1649 ( 8691 PWs) bands (ev): -41.5326 -41.5326 -41.2355 -41.2355 -41.2242 -41.2242 -41.2242 -41.2242 -41.1898 -41.1898 -41.1464 -41.1464 -41.1349 -41.1349 -41.1349 -41.1349 0.5394 0.5394 4.0791 4.0791 4.0791 4.0791 4.2353 4.2353 5.1491 5.1491 5.1492 5.1492 6.5601 6.5601 8.6072 8.6074 k = 0.0721 0.1020 0.1766 ( 8685 PWs) bands (ev): -41.5296 -41.5296 -41.2376 -41.2376 -41.2271 -41.2271 -41.2271 -41.2271 -41.1886 -41.1886 -41.1459 -41.1459 -41.1334 -41.1334 -41.1334 -41.1334 0.5590 0.5590 4.0265 4.0265 4.0265 4.0265 4.1732 4.1732 5.1927 5.1927 5.1927 5.1928 6.5813 6.5813 8.6095 8.6096 k = 0.0769 0.1088 0.1884 ( 8697 PWs) bands (ev): -41.5264 -41.5264 -41.2398 -41.2398 -41.2301 -41.2301 -41.2301 -41.2301 -41.1872 -41.1872 -41.1454 -41.1454 -41.1319 -41.1319 -41.1319 -41.1319 0.5800 0.5800 3.9729 3.9729 3.9729 3.9729 4.1102 4.1102 5.2386 5.2386 5.2386 5.2387 6.6038 6.6038 8.6103 8.6104 k = 0.0817 0.1156 0.2002 ( 8721 PWs) bands (ev): -41.5230 -41.5230 -41.2421 -41.2421 -41.2331 -41.2331 -41.2331 -41.2331 -41.1858 -41.1858 -41.1448 -41.1448 -41.1305 -41.1305 -41.1305 -41.1305 0.6024 0.6024 3.9185 3.9185 3.9185 3.9185 4.0466 4.0466 5.2869 5.2869 5.2869 5.2869 6.6278 6.6278 8.6094 8.6094 k = 0.0865 0.1224 0.2120 ( 8709 PWs) bands (ev): -41.5194 -41.5194 -41.2445 -41.2445 -41.2362 -41.2362 -41.2362 -41.2362 -41.1843 -41.1843 -41.1443 -41.1443 -41.1290 -41.1290 -41.1290 -41.1290 0.6262 0.6262 3.8635 3.8635 3.8635 3.8635 3.9826 3.9826 5.3375 5.3375 5.3375 5.3376 6.6533 6.6533 8.6071 8.6072 k = 0.0913 0.1292 0.2238 ( 8718 PWs) bands (ev): -41.5157 -41.5157 -41.2470 -41.2470 -41.2393 -41.2393 -41.2393 -41.2393 -41.1828 -41.1828 -41.1437 -41.1437 -41.1277 -41.1277 -41.1277 -41.1277 0.6515 0.6515 3.8079 3.8079 3.8079 3.8079 3.9184 3.9184 5.3906 5.3906 5.3906 5.3906 6.6802 6.6802 8.6032 8.6034 k = 0.0962 0.1360 0.2355 ( 8718 PWs) bands (ev): -41.5117 -41.5117 -41.2495 -41.2495 -41.2424 -41.2424 -41.2424 -41.2424 -41.1812 -41.1812 -41.1432 -41.1432 -41.1263 -41.1263 -41.1263 -41.1263 0.6781 0.6781 3.7521 3.7521 3.7521 3.7521 3.8543 3.8543 5.4461 5.4461 5.4461 5.4461 6.7087 6.7087 8.5979 8.5981 k = 0.1010 0.1428 0.2473 ( 8721 PWs) bands (ev): -41.5076 -41.5076 -41.2521 -41.2521 -41.2456 -41.2456 -41.2456 -41.2456 -41.1795 -41.1795 -41.1426 -41.1426 -41.1250 -41.1250 -41.1250 -41.1250 0.7062 0.7062 3.6960 3.6960 3.6960 3.6960 3.7903 3.7903 5.5041 5.5041 5.5041 5.5041 6.7387 6.7387 8.5913 8.5915 k = 0.1058 0.1496 0.2591 ( 8721 PWs) bands (ev): -41.5034 -41.5034 -41.2548 -41.2548 -41.2488 -41.2488 -41.2488 -41.2488 -41.1778 -41.1778 -41.1421 -41.1421 -41.1238 -41.1238 -41.1238 -41.1238 0.7357 0.7357 3.6399 3.6399 3.6399 3.6399 3.7267 3.7267 5.5645 5.5645 5.5646 5.5646 6.7703 6.7703 8.5833 8.5835 k = 0.1106 0.1564 0.2709 ( 8727 PWs) bands (ev): -41.4990 -41.4990 -41.2575 -41.2575 -41.2520 -41.2520 -41.2520 -41.2520 -41.1761 -41.1761 -41.1415 -41.1415 -41.1226 -41.1226 -41.1226 -41.1226 0.7667 0.7667 3.5839 3.5839 3.5839 3.5839 3.6636 3.6636 5.6275 5.6275 5.6275 5.6275 6.8036 6.8036 8.5742 8.5744 k = 0.1154 0.1632 0.2826 ( 8721 PWs) bands (ev): -41.4944 -41.4944 -41.2603 -41.2603 -41.2553 -41.2553 -41.2553 -41.2553 -41.1743 -41.1743 -41.1409 -41.1409 -41.1215 -41.1215 -41.1215 -41.1215 0.7991 0.7991 3.5281 3.5281 3.5281 3.5281 3.6011 3.6011 5.6929 5.6929 5.6929 5.6930 6.8385 6.8385 8.5640 8.5643 k = 0.1202 0.1700 0.2944 ( 8730 PWs) bands (ev): -41.4898 -41.4898 -41.2631 -41.2631 -41.2585 -41.2585 -41.2585 -41.2585 -41.1724 -41.1724 -41.1403 -41.1403 -41.1205 -41.1205 -41.1205 -41.1205 0.8330 0.8330 3.4726 3.4726 3.4726 3.4726 3.5394 3.5394 5.7608 5.7608 5.7608 5.7608 6.8752 6.8752 8.5530 8.5531 k = 0.1250 0.1768 0.3062 ( 8724 PWs) bands (ev): -41.4849 -41.4849 -41.2659 -41.2659 -41.2618 -41.2618 -41.2618 -41.2618 -41.1705 -41.1705 -41.1398 -41.1398 -41.1195 -41.1195 -41.1194 -41.1194 0.8684 0.8684 3.4176 3.4176 3.4176 3.4176 3.4784 3.4784 5.8311 5.8311 5.8312 5.8312 6.9135 6.9135 8.5412 8.5413 k = 0.1298 0.1836 0.3180 ( 8730 PWs) bands (ev): -41.4800 -41.4800 -41.2688 -41.2688 -41.2650 -41.2650 -41.2650 -41.2650 -41.1686 -41.1686 -41.1392 -41.1392 -41.1185 -41.1185 -41.1185 -41.1185 0.9053 0.9053 3.3630 3.3630 3.3630 3.3630 3.4183 3.4183 5.9039 5.9039 5.9040 5.9040 6.9537 6.9537 8.5287 8.5289 k = 0.1346 0.1904 0.3297 ( 8730 PWs) bands (ev): -41.4749 -41.4749 -41.2717 -41.2717 -41.2683 -41.2683 -41.2683 -41.2683 -41.1667 -41.1667 -41.1386 -41.1386 -41.1177 -41.1177 -41.1176 -41.1176 0.9436 0.9436 3.3091 3.3091 3.3091 3.3091 3.3592 3.3592 5.9792 5.9792 5.9792 5.9792 6.9956 6.9956 8.5157 8.5158 k = 0.1394 0.1972 0.3415 ( 8724 PWs) bands (ev): -41.4697 -41.4697 -41.2747 -41.2747 -41.2715 -41.2715 -41.2715 -41.2715 -41.1647 -41.1647 -41.1380 -41.1380 -41.1168 -41.1168 -41.1168 -41.1168 0.9835 0.9835 3.2558 3.2558 3.2558 3.2558 3.3011 3.3011 6.0568 6.0568 6.0568 6.0568 7.0394 7.0394 8.5025 8.5026 k = 0.1442 0.2040 0.3533 ( 8712 PWs) bands (ev): -41.4644 -41.4644 -41.2776 -41.2776 -41.2748 -41.2748 -41.2748 -41.2748 -41.1627 -41.1627 -41.1374 -41.1374 -41.1161 -41.1161 -41.1161 -41.1161 1.0249 1.0249 3.2033 3.2033 3.2033 3.2033 3.2441 3.2441 6.1367 6.1367 6.1367 6.1367 7.0851 7.0851 8.4890 8.4892 k = 0.1490 0.2108 0.3651 ( 8712 PWs) bands (ev): -41.4590 -41.4590 -41.2805 -41.2805 -41.2780 -41.2780 -41.2780 -41.2780 -41.1607 -41.1607 -41.1368 -41.1368 -41.1155 -41.1155 -41.1155 -41.1155 1.0679 1.0679 3.1516 3.1516 3.1516 3.1516 3.1882 3.1882 6.2189 6.2189 6.2189 6.2190 7.1327 7.1327 8.4755 8.4758 k = 0.1538 0.2176 0.3768 ( 8724 PWs) bands (ev): -41.4535 -41.4535 -41.2835 -41.2835 -41.2812 -41.2812 -41.2812 -41.2812 -41.1587 -41.1587 -41.1362 -41.1362 -41.1149 -41.1149 -41.1149 -41.1149 1.1123 1.1123 3.1008 3.1008 3.1008 3.1008 3.1336 3.1336 6.3033 6.3033 6.3033 6.3034 7.1822 7.1822 8.4624 8.4624 k = 0.1587 0.2244 0.3886 ( 8715 PWs) bands (ev): -41.4479 -41.4479 -41.2864 -41.2864 -41.2844 -41.2844 -41.2844 -41.2844 -41.1566 -41.1566 -41.1356 -41.1356 -41.1144 -41.1144 -41.1144 -41.1144 1.1584 1.1584 3.0509 3.0509 3.0509 3.0509 3.0801 3.0801 6.3899 6.3899 6.3899 6.3899 7.2337 7.2337 8.4493 8.4493 k = 0.1635 0.2312 0.4004 ( 8712 PWs) bands (ev): -41.4422 -41.4422 -41.2894 -41.2894 -41.2875 -41.2875 -41.2875 -41.2875 -41.1546 -41.1546 -41.1349 -41.1349 -41.1140 -41.1140 -41.1140 -41.1140 1.2059 1.2059 3.0020 3.0020 3.0020 3.0020 3.0279 3.0279 6.4784 6.4784 6.4784 6.4785 7.2872 7.2872 8.4368 8.4369 k = 0.1683 0.2380 0.4122 ( 8712 PWs) bands (ev): -41.4364 -41.4364 -41.2923 -41.2923 -41.2906 -41.2906 -41.2906 -41.2906 -41.1525 -41.1525 -41.1343 -41.1343 -41.1136 -41.1136 -41.1136 -41.1136 1.2551 1.2551 2.9542 2.9542 2.9542 2.9542 2.9770 2.9770 6.5688 6.5688 6.5688 6.5689 7.3427 7.3427 8.4249 8.4251 k = 0.1731 0.2448 0.4240 ( 8724 PWs) bands (ev): -41.4306 -41.4306 -41.2952 -41.2952 -41.2937 -41.2937 -41.2937 -41.2937 -41.1505 -41.1505 -41.1337 -41.1337 -41.1134 -41.1134 -41.1134 -41.1134 1.3058 1.3058 2.9074 2.9074 2.9074 2.9074 2.9274 2.9274 6.6610 6.6610 6.6610 6.6611 7.4002 7.4002 8.4142 8.4143 k = 0.1779 0.2516 0.4357 ( 8736 PWs) bands (ev): -41.4248 -41.4248 -41.2981 -41.2981 -41.2968 -41.2968 -41.2968 -41.2968 -41.1485 -41.1485 -41.1330 -41.1330 -41.1132 -41.1132 -41.1132 -41.1132 1.3580 1.3580 2.8617 2.8617 2.8617 2.8617 2.8791 2.8791 6.7546 6.7546 6.7546 6.7547 7.4599 7.4599 8.4043 8.4044 k = 0.1827 0.2584 0.4475 ( 8742 PWs) bands (ev): -41.4188 -41.4188 -41.3010 -41.3010 -41.2998 -41.2998 -41.2998 -41.2998 -41.1464 -41.1464 -41.1323 -41.1323 -41.1131 -41.1131 -41.1131 -41.1131 1.4119 1.4119 2.8172 2.8172 2.8172 2.8172 2.8322 2.8322 6.8494 6.8494 6.8494 6.8495 7.5216 7.5216 8.3959 8.3961 k = 0.1875 0.2652 0.4593 ( 8733 PWs) bands (ev): -41.4128 -41.4128 -41.3038 -41.3038 -41.3027 -41.3027 -41.3027 -41.3027 -41.1444 -41.1444 -41.1316 -41.1316 -41.1131 -41.1131 -41.1131 -41.1131 1.4673 1.4673 2.7739 2.7739 2.7739 2.7739 2.7868 2.7868 6.9451 6.9451 6.9451 6.9452 7.5855 7.5855 8.3893 8.3894 k = 0.1923 0.2720 0.4711 ( 8757 PWs) bands (ev): -41.4068 -41.4068 -41.3066 -41.3066 -41.3056 -41.3056 -41.3056 -41.3056 -41.1425 -41.1425 -41.1310 -41.1310 -41.1132 -41.1132 -41.1132 -41.1132 1.5243 1.5243 2.7318 2.7318 2.7318 2.7318 2.7427 2.7427 7.0412 7.0412 7.0412 7.0413 7.6515 7.6515 8.3847 8.3849 k = 0.1971 0.2788 0.4828 ( 8751 PWs) bands (ev): -41.4008 -41.4008 -41.3093 -41.3093 -41.3085 -41.3085 -41.3085 -41.3085 -41.1405 -41.1405 -41.1302 -41.1302 -41.1133 -41.1133 -41.1133 -41.1133 1.5829 1.5829 2.6909 2.6909 2.6909 2.6909 2.7000 2.7000 7.1370 7.1370 7.1370 7.1371 7.7197 7.7197 8.3827 8.3828 k = 0.2019 0.2856 0.4946 ( 8757 PWs) bands (ev): -41.3947 -41.3947 -41.3120 -41.3120 -41.3113 -41.3113 -41.3113 -41.3113 -41.1386 -41.1386 -41.1295 -41.1295 -41.1136 -41.1136 -41.1136 -41.1136 1.6430 1.6430 2.6513 2.6513 2.6513 2.6513 2.6588 2.6588 7.2318 7.2318 7.2318 7.2319 7.7901 7.7901 8.3838 8.3840 k = 0.2067 0.2924 0.5064 ( 8763 PWs) bands (ev): -41.3887 -41.3887 -41.3146 -41.3146 -41.3140 -41.3140 -41.3140 -41.3140 -41.1366 -41.1366 -41.1287 -41.1287 -41.1139 -41.1139 -41.1139 -41.1139 1.7048 1.7048 2.6130 2.6130 2.6130 2.6130 2.6191 2.6191 7.3246 7.3246 7.3246 7.3247 7.8626 7.8626 8.3888 8.3889 k = 0.2115 0.2992 0.5182 ( 8769 PWs) bands (ev): -41.3826 -41.3826 -41.3172 -41.3172 -41.3167 -41.3167 -41.3167 -41.3167 -41.1348 -41.1348 -41.1280 -41.1280 -41.1144 -41.1144 -41.1144 -41.1144 1.7681 1.7681 2.5760 2.5760 2.5760 2.5760 2.5808 2.5808 7.4139 7.4139 7.4139 7.4141 7.9374 7.9374 8.3984 8.3985 k = 0.2163 0.3060 0.5299 ( 8760 PWs) bands (ev): -41.3765 -41.3765 -41.3197 -41.3197 -41.3192 -41.3192 -41.3192 -41.3192 -41.1329 -41.1329 -41.1272 -41.1272 -41.1149 -41.1149 -41.1149 -41.1149 1.8330 1.8330 2.5403 2.5403 2.5403 2.5403 2.5441 2.5441 7.4983 7.4983 7.4983 7.4985 8.0144 8.0144 8.4138 8.4140 k = 0.2212 0.3128 0.5417 ( 8754 PWs) bands (ev): -41.3705 -41.3705 -41.3221 -41.3221 -41.3217 -41.3217 -41.3217 -41.3217 -41.1311 -41.1311 -41.1264 -41.1264 -41.1155 -41.1155 -41.1155 -41.1155 1.8994 1.8994 2.5060 2.5060 2.5060 2.5060 2.5088 2.5088 7.5757 7.5757 7.5757 7.5759 8.0936 8.0936 8.4356 8.4357 k = 0.2260 0.3196 0.5535 ( 8760 PWs) bands (ev): -41.3645 -41.3645 -41.3245 -41.3245 -41.3242 -41.3242 -41.3242 -41.3242 -41.1293 -41.1293 -41.1256 -41.1256 -41.1162 -41.1162 -41.1162 -41.1162 1.9673 1.9673 2.4730 2.4730 2.4730 2.4730 2.4750 2.4750 7.6441 7.6441 7.6441 7.6443 8.1750 8.1750 8.4644 8.4645 k = 0.2308 0.3264 0.5653 ( 8748 PWs) bands (ev): -41.3585 -41.3585 -41.3268 -41.3268 -41.3265 -41.3265 -41.3265 -41.3265 -41.1276 -41.1276 -41.1247 -41.1247 -41.1170 -41.1170 -41.1170 -41.1170 2.0368 2.0368 2.4414 2.4414 2.4414 2.4415 2.4427 2.4427 7.7016 7.7017 7.7017 7.7019 8.2587 8.2587 8.4996 8.4998 k = 0.2356 0.3332 0.5770 ( 8742 PWs) bands (ev): -41.3525 -41.3525 -41.3290 -41.3290 -41.3288 -41.3288 -41.3288 -41.3288 -41.1259 -41.1259 -41.1238 -41.1238 -41.1179 -41.1179 -41.1179 -41.1179 2.1077 2.1077 2.4112 2.4112 2.4112 2.4112 2.4120 2.4120 7.7470 7.7470 7.7470 7.7473 8.3446 8.3446 8.5387 8.5388 k = 0.2404 0.3400 0.5888 ( 8742 PWs) bands (ev): -41.3466 -41.3466 -41.3311 -41.3311 -41.3309 -41.3309 -41.3309 -41.3309 -41.1243 -41.1243 -41.1230 -41.1230 -41.1189 -41.1189 -41.1189 -41.1189 2.1801 2.1801 2.3824 2.3824 2.3824 2.3824 2.3828 2.3828 7.7796 7.7796 7.7796 7.7798 8.4328 8.4328 8.5765 8.5766 k = 0.2452 0.3468 0.6006 ( 8748 PWs) bands (ev): -41.3408 -41.3408 -41.3331 -41.3331 -41.3330 -41.3330 -41.3330 -41.3330 -41.1227 -41.1227 -41.1221 -41.1221 -41.1200 -41.1200 -41.1200 -41.1200 2.2539 2.2539 2.3550 2.3550 2.3550 2.3550 2.3552 2.3552 7.7991 7.7991 7.7991 7.7994 8.5232 8.5232 8.6051 8.6051 k = 0.2500 0.3536 0.6124 ( 8796 PWs) bands (ev): -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 7.8057 7.8057 7.8057 7.8059 8.6156 8.6157 8.6158 8.6158 k = 0.2500 0.3536 0.6124 ( 8796 PWs) bands (ev): -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 7.8057 7.8057 7.8057 7.8059 8.6156 8.6157 8.6157 8.6158 k = 0.2548 0.3400 0.6124 ( 8754 PWs) bands (ev): -41.3369 -41.3369 -41.3369 -41.3369 -41.3368 -41.3368 -41.3293 -41.3293 -41.1224 -41.1224 -41.1224 -41.1224 -41.1202 -41.1202 -41.1197 -41.1197 2.3045 2.3045 2.3045 2.3045 2.3045 2.3045 2.4056 2.4056 7.7989 7.7989 7.7989 7.7992 8.5226 8.5226 8.6043 8.6044 k = 0.2596 0.3264 0.6124 ( 8748 PWs) bands (ev): -41.3387 -41.3387 -41.3387 -41.3387 -41.3385 -41.3385 -41.3237 -41.3237 -41.1238 -41.1238 -41.1238 -41.1238 -41.1193 -41.1193 -41.1182 -41.1182 2.2814 2.2814 2.2814 2.2814 2.2815 2.2815 2.4833 2.4833 7.7782 7.7782 7.7782 7.7785 8.4295 8.4295 8.5750 8.5751 k = 0.2644 0.3128 0.6124 ( 8748 PWs) bands (ev): -41.3404 -41.3404 -41.3403 -41.3403 -41.3401 -41.3401 -41.3182 -41.3182 -41.1253 -41.1253 -41.1253 -41.1253 -41.1183 -41.1183 -41.1168 -41.1168 2.2598 2.2598 2.2598 2.2598 2.2601 2.2601 2.5622 2.5622 7.7426 7.7426 7.7426 7.7429 8.3364 8.3364 8.5368 8.5368 k = 0.2692 0.2992 0.6124 ( 8760 PWs) bands (ev): -41.3419 -41.3419 -41.3419 -41.3419 -41.3416 -41.3416 -41.3128 -41.3128 -41.1268 -41.1268 -41.1268 -41.1268 -41.1173 -41.1173 -41.1155 -41.1155 2.2396 2.2396 2.2396 2.2396 2.2403 2.2403 2.6422 2.6422 7.6915 7.6915 7.6915 7.6917 8.2438 8.2438 8.4982 8.4982 k = 0.2740 0.2856 0.6124 ( 8754 PWs) bands (ev): -41.3434 -41.3434 -41.3434 -41.3434 -41.3430 -41.3430 -41.3075 -41.3075 -41.1285 -41.1285 -41.1285 -41.1285 -41.1163 -41.1163 -41.1142 -41.1142 2.2209 2.2209 2.2209 2.2209 2.2220 2.2220 2.7232 2.7232 7.6252 7.6252 7.6252 7.6254 8.1518 8.1518 8.4649 8.4650 k = 0.2788 0.2720 0.6124 ( 8742 PWs) bands (ev): -41.3447 -41.3447 -41.3447 -41.3447 -41.3443 -41.3443 -41.3023 -41.3023 -41.1302 -41.1302 -41.1302 -41.1302 -41.1152 -41.1152 -41.1129 -41.1129 2.2036 2.2036 2.2036 2.2036 2.2053 2.2053 2.8051 2.8051 7.5450 7.5450 7.5450 7.5452 8.0607 8.0607 8.4395 8.4397 k = 0.2837 0.2584 0.6124 ( 8742 PWs) bands (ev): -41.3460 -41.3460 -41.3460 -41.3460 -41.3454 -41.3454 -41.2972 -41.2972 -41.1321 -41.1321 -41.1321 -41.1321 -41.1142 -41.1142 -41.1117 -41.1117 2.1878 2.1878 2.1878 2.1878 2.1902 2.1902 2.8877 2.8877 7.4532 7.4532 7.4532 7.4534 7.9708 7.9708 8.4224 8.4225 k = 0.2885 0.2448 0.6124 ( 8751 PWs) bands (ev): -41.3471 -41.3471 -41.3471 -41.3471 -41.3465 -41.3465 -41.2923 -41.2923 -41.1340 -41.1340 -41.1340 -41.1340 -41.1131 -41.1131 -41.1105 -41.1105 2.1735 2.1735 2.1735 2.1735 2.1767 2.1767 2.9709 2.9709 7.3522 7.3523 7.3523 7.3524 7.8823 7.8823 8.4129 8.4130 k = 0.2933 0.2312 0.6124 ( 8739 PWs) bands (ev): -41.3481 -41.3481 -41.3481 -41.3481 -41.3474 -41.3474 -41.2876 -41.2876 -41.1360 -41.1360 -41.1360 -41.1360 -41.1120 -41.1120 -41.1094 -41.1094 2.1607 2.1607 2.1607 2.1607 2.1648 2.1648 3.0545 3.0545 7.2444 7.2445 7.2445 7.2445 7.7957 7.7957 8.4098 8.4100 k = 0.2981 0.2176 0.6124 ( 8751 PWs) bands (ev): -41.3490 -41.3490 -41.3490 -41.3490 -41.3481 -41.3481 -41.2830 -41.2830 -41.1381 -41.1381 -41.1381 -41.1381 -41.1109 -41.1109 -41.1083 -41.1083 2.1494 2.1494 2.1494 2.1494 2.1544 2.1544 3.1382 3.1382 7.1316 7.1317 7.1317 7.1318 7.7112 7.7112 8.4122 8.4123 k = 0.3029 0.2040 0.6124 ( 8751 PWs) bands (ev): -41.3498 -41.3498 -41.3498 -41.3498 -41.3488 -41.3488 -41.2786 -41.2786 -41.1403 -41.1403 -41.1403 -41.1403 -41.1098 -41.1098 -41.1072 -41.1072 2.1396 2.1396 2.1396 2.1396 2.1457 2.1457 3.2218 3.2218 7.0154 7.0155 7.0155 7.0155 7.6292 7.6292 8.4190 8.4192 k = 0.3077 0.1904 0.6124 ( 8742 PWs) bands (ev): -41.3504 -41.3504 -41.3504 -41.3504 -41.3493 -41.3493 -41.2744 -41.2744 -41.1426 -41.1426 -41.1426 -41.1426 -41.1086 -41.1086 -41.1062 -41.1062 2.1313 2.1313 2.1313 2.1313 2.1385 2.1385 3.3050 3.3050 6.8970 6.8970 6.8970 6.8970 7.5501 7.5501 8.4298 8.4299 k = 0.3125 0.1768 0.6124 ( 8742 PWs) bands (ev): -41.3510 -41.3510 -41.3510 -41.3510 -41.3497 -41.3497 -41.2703 -41.2703 -41.1450 -41.1450 -41.1450 -41.1450 -41.1075 -41.1075 -41.1051 -41.1051 2.1246 2.1246 2.1246 2.1246 2.1330 2.1330 3.3874 3.3874 6.7771 6.7771 6.7771 6.7772 7.4744 7.4744 8.4437 8.4439 k = 0.3173 0.1632 0.6124 ( 8745 PWs) bands (ev): -41.3514 -41.3514 -41.3514 -41.3514 -41.3500 -41.3500 -41.2665 -41.2665 -41.1475 -41.1475 -41.1475 -41.1475 -41.1063 -41.1063 -41.1041 -41.1041 2.1193 2.1193 2.1193 2.1193 2.1291 2.1291 3.4687 3.4687 6.6565 6.6565 6.6565 6.6566 7.4026 7.4026 8.4607 8.4608 k = 0.3221 0.1496 0.6124 ( 8739 PWs) bands (ev): -41.3516 -41.3516 -41.3516 -41.3516 -41.3501 -41.3501 -41.2629 -41.2629 -41.1501 -41.1501 -41.1501 -41.1501 -41.1051 -41.1051 -41.1031 -41.1031 2.1156 2.1156 2.1156 2.1156 2.1267 2.1267 3.5485 3.5485 6.5357 6.5358 6.5358 6.5358 7.3352 7.3352 8.4803 8.4804 k = 0.3269 0.1360 0.6124 ( 8736 PWs) bands (ev): -41.3518 -41.3518 -41.3518 -41.3518 -41.3501 -41.3501 -41.2595 -41.2595 -41.1527 -41.1527 -41.1527 -41.1527 -41.1039 -41.1039 -41.1022 -41.1022 2.1134 2.1134 2.1134 2.1134 2.1260 2.1260 3.6261 3.6261 6.4152 6.4152 6.4152 6.4152 7.2727 7.2727 8.5022 8.5023 k = 0.3317 0.1224 0.6124 ( 8733 PWs) bands (ev): -41.3518 -41.3518 -41.3518 -41.3518 -41.3500 -41.3500 -41.2563 -41.2563 -41.1554 -41.1554 -41.1554 -41.1554 -41.1028 -41.1028 -41.1012 -41.1012 2.1127 2.1127 2.1127 2.1127 2.1268 2.1268 3.7010 3.7010 6.2951 6.2952 6.2952 6.2952 7.2160 7.2160 8.5264 8.5264 k = 0.3365 0.1088 0.6124 ( 8730 PWs) bands (ev): -41.3517 -41.3517 -41.3517 -41.3517 -41.3497 -41.3497 -41.2533 -41.2533 -41.1582 -41.1582 -41.1582 -41.1582 -41.1016 -41.1016 -41.1002 -41.1002 2.1136 2.1136 2.1136 2.1136 2.1293 2.1293 3.7725 3.7725 6.1759 6.1759 6.1759 6.1759 7.1656 7.1656 8.5527 8.5528 k = 0.3413 0.0952 0.6124 ( 8742 PWs) bands (ev): -41.3515 -41.3515 -41.3515 -41.3515 -41.3493 -41.3493 -41.2506 -41.2506 -41.1611 -41.1611 -41.1611 -41.1611 -41.1004 -41.1004 -41.0993 -41.0993 2.1160 2.1160 2.1160 2.1160 2.1333 2.1333 3.8400 3.8400 6.0576 6.0576 6.0576 6.0576 7.1224 7.1224 8.5810 8.5812 k = 0.3462 0.0816 0.6124 ( 8748 PWs) bands (ev): -41.3511 -41.3511 -41.3511 -41.3511 -41.3488 -41.3488 -41.2481 -41.2481 -41.1641 -41.1641 -41.1641 -41.1641 -41.0992 -41.0992 -41.0984 -41.0984 2.1200 2.1200 2.1200 2.1200 2.1390 2.1390 3.9028 3.9028 5.9405 5.9405 5.9405 5.9405 7.0872 7.0872 8.6114 8.6115 k = 0.3510 0.0680 0.6124 ( 8730 PWs) bands (ev): -41.3506 -41.3506 -41.3506 -41.3506 -41.3482 -41.3482 -41.2459 -41.2459 -41.1671 -41.1671 -41.1671 -41.1671 -41.0980 -41.0980 -41.0974 -41.0974 2.1256 2.1256 2.1256 2.1256 2.1462 2.1462 3.9600 3.9600 5.8246 5.8246 5.8246 5.8246 7.0607 7.0607 8.6436 8.6438 k = 0.3558 0.0544 0.6124 ( 8743 PWs) bands (ev): -41.3500 -41.3500 -41.3500 -41.3500 -41.3474 -41.3474 -41.2440 -41.2440 -41.1702 -41.1702 -41.1702 -41.1702 -41.0968 -41.0968 -41.0964 -41.0964 2.1327 2.1327 2.1327 2.1327 2.1550 2.1550 4.0108 4.0108 5.7102 5.7102 5.7102 5.7102 7.0439 7.0439 8.6777 8.6778 k = 0.3606 0.0408 0.6124 ( 8749 PWs) bands (ev): -41.3492 -41.3492 -41.3492 -41.3492 -41.3465 -41.3465 -41.2423 -41.2423 -41.1734 -41.1734 -41.1734 -41.1734 -41.0956 -41.0956 -41.0954 -41.0954 2.1413 2.1413 2.1413 2.1413 2.1654 2.1654 4.0547 4.0547 5.5972 5.5972 5.5972 5.5972 7.0374 7.0374 8.7136 8.7138 k = 0.3654 0.0272 0.6124 ( 8743 PWs) bands (ev): -41.3484 -41.3484 -41.3484 -41.3484 -41.3454 -41.3454 -41.2408 -41.2408 -41.1766 -41.1766 -41.1766 -41.1766 -41.0944 -41.0944 -41.0944 -41.0944 2.1516 2.1516 2.1516 2.1516 2.1774 2.1774 4.0909 4.0909 5.4858 5.4858 5.4858 5.4858 7.0419 7.0419 8.7513 8.7514 k = 0.3702 0.0136 0.6124 ( 8743 PWs) bands (ev): -41.3474 -41.3474 -41.3474 -41.3474 -41.3443 -41.3443 -41.2396 -41.2396 -41.1799 -41.1799 -41.1799 -41.1799 -41.0934 -41.0934 -41.0932 -41.0932 2.1634 2.1634 2.1634 2.1634 2.1910 2.1910 4.1191 4.1191 5.3760 5.3760 5.3760 5.3760 7.0579 7.0579 8.7908 8.7910 k = 0.3750-0.0000 0.6124 ( 8755 PWs) bands (ev): -41.3462 -41.3462 -41.3462 -41.3462 -41.3430 -41.3430 -41.2387 -41.2387 -41.1833 -41.1833 -41.1833 -41.1833 -41.0923 -41.0923 -41.0921 -41.0921 2.1769 2.1769 2.1769 2.1769 2.2061 2.2061 4.1389 4.1389 5.2679 5.2679 5.2679 5.2679 7.0856 7.0856 8.8320 8.8322 k = 0.3798-0.0136 0.6124 ( 8734 PWs) bands (ev): -41.3450 -41.3450 -41.3450 -41.3450 -41.3416 -41.3416 -41.2380 -41.2380 -41.1867 -41.1867 -41.1867 -41.1867 -41.0913 -41.0913 -41.0909 -41.0909 2.1919 2.1919 2.1919 2.1919 2.2228 2.2228 4.1504 4.1504 5.1615 5.1615 5.1615 5.1615 7.1253 7.1253 8.8750 8.8752 k = 0.3846-0.0272 0.6124 ( 8734 PWs) bands (ev): -41.3436 -41.3436 -41.3436 -41.3436 -41.3401 -41.3401 -41.2375 -41.2375 -41.1901 -41.1901 -41.1901 -41.1901 -41.0902 -41.0902 -41.0898 -41.0898 2.2085 2.2085 2.2085 2.2085 2.2411 2.2411 4.1536 4.1536 5.0569 5.0569 5.0569 5.0569 7.1767 7.1767 8.9197 8.9200 k = 0.3894-0.0408 0.6124 ( 8722 PWs) bands (ev): -41.3421 -41.3421 -41.3421 -41.3421 -41.3385 -41.3385 -41.2373 -41.2373 -41.1936 -41.1936 -41.1936 -41.1936 -41.0892 -41.0892 -41.0887 -41.0887 2.2268 2.2268 2.2268 2.2268 2.2609 2.2609 4.1489 4.1489 4.9541 4.9541 4.9541 4.9541 7.2395 7.2395 8.9662 8.9664 k = 0.3942-0.0544 0.6124 ( 8728 PWs) bands (ev): -41.3405 -41.3405 -41.3405 -41.3405 -41.3367 -41.3367 -41.2374 -41.2374 -41.1972 -41.1972 -41.1972 -41.1972 -41.0881 -41.0881 -41.0876 -41.0876 2.2466 2.2466 2.2466 2.2466 2.2823 2.2823 4.1368 4.1368 4.8531 4.8531 4.8531 4.8531 7.3133 7.3133 9.0144 9.0146 k = 0.3990-0.0680 0.6124 ( 8725 PWs) bands (ev): -41.3388 -41.3388 -41.3388 -41.3388 -41.3349 -41.3349 -41.2376 -41.2376 -41.2008 -41.2008 -41.2008 -41.2008 -41.0871 -41.0871 -41.0865 -41.0865 2.2681 2.2681 2.2681 2.2681 2.3052 2.3052 4.1179 4.1179 4.7540 4.7540 4.7540 4.7540 7.3974 7.3974 9.0644 9.0645 k = 0.4038-0.0816 0.6124 ( 8731 PWs) bands (ev): -41.3369 -41.3369 -41.3369 -41.3369 -41.3330 -41.3330 -41.2381 -41.2381 -41.2045 -41.2045 -41.2045 -41.2045 -41.0860 -41.0860 -41.0854 -41.0854 2.2912 2.2912 2.2912 2.2912 2.3296 2.3296 4.0928 4.0928 4.6567 4.6567 4.6567 4.6567 7.4912 7.4912 9.1161 9.1162 k = 0.4087-0.0952 0.6124 ( 8731 PWs) bands (ev): -41.3350 -41.3350 -41.3350 -41.3350 -41.3309 -41.3309 -41.2389 -41.2389 -41.2082 -41.2082 -41.2082 -41.2082 -41.0850 -41.0850 -41.0844 -41.0844 2.3160 2.3160 2.3160 2.3160 2.3555 2.3555 4.0624 4.0624 4.5613 4.5613 4.5613 4.5613 7.5940 7.5940 9.1695 9.1696 k = 0.4135-0.1088 0.6124 ( 8743 PWs) bands (ev): -41.3329 -41.3329 -41.3329 -41.3329 -41.3288 -41.3288 -41.2398 -41.2398 -41.2119 -41.2119 -41.2119 -41.2119 -41.0840 -41.0840 -41.0834 -41.0834 2.3424 2.3424 2.3424 2.3424 2.3829 2.3829 4.0272 4.0272 4.4678 4.4678 4.4678 4.4678 7.7050 7.7050 9.2247 9.2248 k = 0.4183-0.1224 0.6124 ( 8749 PWs) bands (ev): -41.3307 -41.3307 -41.3307 -41.3307 -41.3265 -41.3265 -41.2409 -41.2409 -41.2156 -41.2156 -41.2156 -41.2156 -41.0830 -41.0830 -41.0825 -41.0825 2.3705 2.3705 2.3705 2.3705 2.4119 2.4119 3.9879 3.9879 4.3762 4.3762 4.3762 4.3762 7.8236 7.8236 9.2815 9.2817 k = 0.4231-0.1360 0.6124 ( 8734 PWs) bands (ev): -41.3284 -41.3284 -41.3284 -41.3284 -41.3242 -41.3242 -41.2422 -41.2422 -41.2194 -41.2194 -41.2194 -41.2194 -41.0820 -41.0820 -41.0815 -41.0815 2.4002 2.4002 2.4002 2.4002 2.4422 2.4422 3.9452 3.9452 4.2865 4.2865 4.2865 4.2865 7.9491 7.9491 9.3402 9.3404 k = 0.4279-0.1496 0.6124 ( 8740 PWs) bands (ev): -41.3260 -41.3260 -41.3260 -41.3260 -41.3218 -41.3218 -41.2436 -41.2436 -41.2232 -41.2232 -41.2232 -41.2232 -41.0811 -41.0811 -41.0807 -41.0807 2.4316 2.4316 2.4316 2.4316 2.4741 2.4741 3.8996 3.8996 4.1987 4.1987 4.1987 4.1987 8.0810 8.0810 9.4006 9.4007 k = 0.4327-0.1632 0.6124 ( 8740 PWs) bands (ev): -41.3235 -41.3235 -41.3235 -41.3235 -41.3193 -41.3193 -41.2453 -41.2453 -41.2270 -41.2270 -41.2270 -41.2270 -41.0802 -41.0802 -41.0798 -41.0798 2.4647 2.4647 2.4647 2.4647 2.5074 2.5074 3.8516 3.8516 4.1129 4.1129 4.1129 4.1129 8.2187 8.2187 9.4628 9.4630 k = 0.4375-0.1768 0.6124 ( 8737 PWs) bands (ev): -41.3210 -41.3210 -41.3210 -41.3210 -41.3168 -41.3168 -41.2471 -41.2471 -41.2308 -41.2308 -41.2308 -41.2308 -41.0793 -41.0793 -41.0790 -41.0790 2.4995 2.4995 2.4995 2.4995 2.5421 2.5421 3.8018 3.8018 4.0289 4.0289 4.0289 4.0289 8.3617 8.3617 9.5267 9.5269 k = 0.4423-0.1904 0.6124 ( 8731 PWs) bands (ev): -41.3183 -41.3183 -41.3183 -41.3183 -41.3142 -41.3142 -41.2490 -41.2490 -41.2347 -41.2347 -41.2347 -41.2347 -41.0785 -41.0785 -41.0783 -41.0783 2.5360 2.5360 2.5360 2.5360 2.5782 2.5782 3.7504 3.7504 3.9469 3.9469 3.9469 3.9469 8.5095 8.5095 9.5926 9.5927 k = 0.4471-0.2040 0.6124 ( 8731 PWs) bands (ev): -41.3155 -41.3155 -41.3155 -41.3155 -41.3115 -41.3115 -41.2511 -41.2511 -41.2385 -41.2385 -41.2385 -41.2385 -41.0778 -41.0778 -41.0776 -41.0776 2.5742 2.5742 2.5742 2.5742 2.6157 2.6157 3.6978 3.6978 3.8667 3.8667 3.8667 3.8667 8.6617 8.6617 9.6600 9.6602 k = 0.4519-0.2176 0.6124 ( 8731 PWs) bands (ev): -41.3126 -41.3126 -41.3126 -41.3126 -41.3087 -41.3087 -41.2532 -41.2532 -41.2423 -41.2423 -41.2423 -41.2423 -41.0771 -41.0771 -41.0769 -41.0769 2.6141 2.6141 2.6141 2.6141 2.6545 2.6545 3.6445 3.6445 3.7885 3.7885 3.7885 3.7885 8.8180 8.8180 9.7293 9.7296 k = 0.4567-0.2312 0.6124 ( 8725 PWs) bands (ev): -41.3097 -41.3097 -41.3096 -41.3096 -41.3060 -41.3060 -41.2555 -41.2555 -41.2462 -41.2462 -41.2462 -41.2462 -41.0765 -41.0765 -41.0763 -41.0763 2.6557 2.6557 2.6557 2.6557 2.6947 2.6947 3.5905 3.5905 3.7122 3.7122 3.7122 3.7122 8.9779 8.9779 9.8005 9.8007 k = 0.4615-0.2448 0.6124 ( 8725 PWs) bands (ev): -41.3066 -41.3066 -41.3066 -41.3066 -41.3031 -41.3031 -41.2579 -41.2579 -41.2500 -41.2500 -41.2500 -41.2500 -41.0759 -41.0759 -41.0758 -41.0758 2.6991 2.6991 2.6991 2.6991 2.7361 2.7361 3.5362 3.5362 3.6378 3.6378 3.6378 3.6378 9.1411 9.1411 9.8735 9.8738 k = 0.4663-0.2584 0.6124 ( 8725 PWs) bands (ev): -41.3035 -41.3035 -41.3035 -41.3035 -41.3003 -41.3003 -41.2605 -41.2605 -41.2538 -41.2538 -41.2538 -41.2538 -41.0754 -41.0754 -41.0753 -41.0753 2.7443 2.7443 2.7443 2.7443 2.7788 2.7788 3.4817 3.4817 3.5653 3.5653 3.5653 3.5653 9.3073 9.3073 9.9484 9.9486 k = 0.4712-0.2720 0.6124 ( 8737 PWs) bands (ev): -41.3003 -41.3003 -41.3003 -41.3003 -41.2974 -41.2974 -41.2630 -41.2630 -41.2576 -41.2576 -41.2576 -41.2576 -41.0749 -41.0749 -41.0749 -41.0749 2.7911 2.7911 2.7911 2.7911 2.8228 2.8228 3.4273 3.4273 3.4946 3.4946 3.4946 3.4946 9.4761 9.4761 10.0250 10.0253 k = 0.4760-0.2856 0.6124 ( 8725 PWs) bands (ev): -41.2970 -41.2970 -41.2970 -41.2970 -41.2945 -41.2945 -41.2657 -41.2657 -41.2614 -41.2614 -41.2614 -41.2614 -41.0745 -41.0745 -41.0745 -41.0745 2.8398 2.8398 2.8398 2.8398 2.8680 2.8680 3.3732 3.3732 3.4259 3.4259 3.4259 3.4259 9.6472 9.6472 10.1036 10.1037 k = 0.4808-0.2992 0.6124 ( 8704 PWs) bands (ev): -41.2937 -41.2937 -41.2937 -41.2937 -41.2915 -41.2915 -41.2684 -41.2684 -41.2651 -41.2651 -41.2651 -41.2651 -41.0742 -41.0742 -41.0742 -41.0742 2.8902 2.8902 2.8903 2.8903 2.9143 2.9143 3.3194 3.3194 3.3590 3.3590 3.3590 3.3590 9.8203 9.8203 10.1839 10.1841 k = 0.4856-0.3128 0.6124 ( 8722 PWs) bands (ev): -41.2903 -41.2903 -41.2903 -41.2903 -41.2886 -41.2886 -41.2712 -41.2712 -41.2688 -41.2688 -41.2688 -41.2688 -41.0740 -41.0740 -41.0740 -41.0740 2.9425 2.9425 2.9425 2.9425 2.9617 2.9617 3.2660 3.2660 3.2940 3.2940 3.2940 3.2940 9.9949 9.9949 10.2661 10.2664 k = 0.4904-0.3264 0.6124 ( 8722 PWs) bands (ev): -41.2869 -41.2869 -41.2869 -41.2869 -41.2856 -41.2856 -41.2740 -41.2740 -41.2725 -41.2725 -41.2725 -41.2725 -41.0738 -41.0738 -41.0738 -41.0738 2.9965 2.9965 2.9965 2.9965 3.0101 3.0101 3.2133 3.2133 3.2308 3.2308 3.2308 3.2308 10.1707 10.1707 10.3502 10.3504 k = 0.4952-0.3400 0.6124 ( 8722 PWs) bands (ev): -41.2833 -41.2833 -41.2833 -41.2833 -41.2827 -41.2827 -41.2769 -41.2769 -41.2762 -41.2762 -41.2762 -41.2762 -41.0737 -41.0737 -41.0737 -41.0737 3.0523 3.0523 3.0523 3.0523 3.0596 3.0596 3.1613 3.1613 3.1695 3.1695 3.1695 3.1695 10.3472 10.3472 10.4361 10.4362 k = 0.5000-0.3536 0.6124 ( 8680 PWs) bands (ev): -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.2798 -41.0736 -41.0736 -41.0736 -41.0736 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 3.1100 10.5236 10.5237 10.5240 10.5240 k = 0.2500 0.3536 0.6124 ( 8796 PWs) bands (ev): -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.3350 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 -41.1212 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 2.3291 7.8057 7.8057 7.8057 7.8059 8.6156 8.6157 8.6158 8.6159 k = 0.2417 0.3418 0.6124 ( 8756 PWs) bands (ev): -41.3383 -41.3383 -41.3383 -41.3383 -41.3317 -41.3317 -41.3317 -41.3317 -41.1224 -41.1224 -41.1224 -41.1224 -41.1199 -41.1199 -41.1199 -41.1199 2.2860 2.2860 2.2860 2.2860 2.3736 2.3736 2.3736 2.3736 7.7991 7.7991 7.7991 7.7993 8.5440 8.5441 8.5441 8.5441 k = 0.2333 0.3300 0.6124 ( 8736 PWs) bands (ev): -41.3415 -41.3415 -41.3415 -41.3415 -41.3283 -41.3283 -41.3283 -41.3283 -41.1237 -41.1237 -41.1237 -41.1237 -41.1188 -41.1188 -41.1188 -41.1188 2.2443 2.2443 2.2443 2.2443 2.4196 2.4196 2.4196 2.4196 7.7794 7.7794 7.7794 7.7797 8.4617 8.4618 8.4618 8.4618 k = 0.2250 0.3182 0.6124 ( 8736 PWs) bands (ev): -41.3447 -41.3447 -41.3447 -41.3447 -41.3248 -41.3248 -41.3248 -41.3248 -41.1251 -41.1251 -41.1251 -41.1251 -41.1177 -41.1177 -41.1177 -41.1177 2.2041 2.2041 2.2041 2.2041 2.4669 2.4669 2.4669 2.4669 7.7473 7.7473 7.7473 7.7475 8.3719 8.3720 8.3720 8.3720 k = 0.2167 0.3064 0.6124 ( 8744 PWs) bands (ev): -41.3478 -41.3478 -41.3478 -41.3478 -41.3214 -41.3214 -41.3214 -41.3214 -41.1266 -41.1266 -41.1266 -41.1266 -41.1166 -41.1166 -41.1166 -41.1166 2.1654 2.1654 2.1654 2.1654 2.5157 2.5157 2.5157 2.5157 7.7031 7.7031 7.7031 7.7034 8.2789 8.2790 8.2790 8.2790 k = 0.2083 0.2946 0.6124 ( 8748 PWs) bands (ev): -41.3508 -41.3508 -41.3508 -41.3508 -41.3179 -41.3179 -41.3179 -41.3179 -41.1281 -41.1281 -41.1281 -41.1281 -41.1156 -41.1156 -41.1156 -41.1156 2.1281 2.1281 2.1281 2.1281 2.5658 2.5658 2.5658 2.5658 7.6473 7.6474 7.6474 7.6476 8.1869 8.1869 8.1869 8.1870 k = 0.2000 0.2828 0.6124 ( 8748 PWs) bands (ev): -41.3537 -41.3537 -41.3537 -41.3537 -41.3143 -41.3143 -41.3143 -41.3143 -41.1296 -41.1296 -41.1296 -41.1296 -41.1146 -41.1146 -41.1146 -41.1146 2.0923 2.0923 2.0923 2.0923 2.6172 2.6172 2.6172 2.6172 7.5802 7.5802 7.5802 7.5804 8.0990 8.0991 8.0991 8.0991 k = 0.1917 0.2711 0.6124 ( 8748 PWs) bands (ev): -41.3566 -41.3566 -41.3566 -41.3566 -41.3108 -41.3108 -41.3108 -41.3108 -41.1312 -41.1312 -41.1312 -41.1312 -41.1137 -41.1137 -41.1137 -41.1137 2.0580 2.0580 2.0580 2.0580 2.6700 2.6700 2.6700 2.6700 7.5023 7.5023 7.5023 7.5025 8.0177 8.0177 8.0177 8.0178 k = 0.1833 0.2593 0.6124 ( 8752 PWs) bands (ev): -41.3593 -41.3593 -41.3593 -41.3593 -41.3072 -41.3072 -41.3072 -41.3072 -41.1328 -41.1328 -41.1328 -41.1328 -41.1129 -41.1129 -41.1129 -41.1129 2.0251 2.0251 2.0252 2.0252 2.7239 2.7239 2.7239 2.7239 7.4145 7.4146 7.4146 7.4147 7.9439 7.9439 7.9439 7.9440 k = 0.1750 0.2475 0.6124 ( 8740 PWs) bands (ev): -41.3620 -41.3620 -41.3620 -41.3620 -41.3037 -41.3037 -41.3037 -41.3037 -41.1345 -41.1345 -41.1345 -41.1345 -41.1121 -41.1121 -41.1121 -41.1121 1.9938 1.9938 1.9938 1.9938 2.7791 2.7791 2.7791 2.7791 7.3186 7.3187 7.3187 7.3188 7.8776 7.8776 7.8776 7.8776 k = 0.1667 0.2357 0.6124 ( 8728 PWs) bands (ev): -41.3646 -41.3646 -41.3646 -41.3646 -41.3001 -41.3001 -41.3001 -41.3001 -41.1362 -41.1362 -41.1362 -41.1362 -41.1113 -41.1113 -41.1113 -41.1113 1.9639 1.9639 1.9639 1.9639 2.8354 2.8354 2.8354 2.8354 7.2165 7.2166 7.2166 7.2167 7.8180 7.8180 7.8180 7.8181 k = 0.1583 0.2239 0.6124 ( 8732 PWs) bands (ev): -41.3670 -41.3670 -41.3670 -41.3670 -41.2966 -41.2966 -41.2966 -41.2966 -41.1380 -41.1380 -41.1380 -41.1380 -41.1106 -41.1106 -41.1106 -41.1106 1.9355 1.9355 1.9355 1.9355 2.8928 2.8928 2.8928 2.8928 7.1101 7.1101 7.1102 7.1102 7.7642 7.7642 7.7642 7.7643 k = 0.1500 0.2121 0.6124 ( 8730 PWs) bands (ev): -41.3694 -41.3694 -41.3694 -41.3694 -41.2931 -41.2931 -41.2931 -41.2931 -41.1398 -41.1398 -41.1398 -41.1398 -41.1100 -41.1100 -41.1099 -41.1099 1.9085 1.9085 1.9085 1.9085 2.9511 2.9511 2.9511 2.9511 7.0011 7.0011 7.0011 7.0012 7.7153 7.7153 7.7153 7.7154 k = 0.1417 0.2003 0.6124 ( 8734 PWs) bands (ev): -41.3717 -41.3717 -41.3717 -41.3717 -41.2896 -41.2896 -41.2896 -41.2896 -41.1417 -41.1417 -41.1417 -41.1417 -41.1093 -41.1093 -41.1093 -41.1093 1.8830 1.8830 1.8830 1.8830 3.0103 3.0103 3.0103 3.0103 6.8907 6.8908 6.8908 6.8908 7.6706 7.6706 7.6706 7.6706 k = 0.1333 0.1886 0.6124 ( 8734 PWs) bands (ev): -41.3738 -41.3738 -41.3738 -41.3738 -41.2862 -41.2862 -41.2862 -41.2862 -41.1435 -41.1435 -41.1435 -41.1435 -41.1087 -41.1087 -41.1087 -41.1087 1.8590 1.8590 1.8590 1.8590 3.0702 3.0702 3.0702 3.0702 6.7802 6.7802 6.7803 6.7803 7.6295 7.6295 7.6295 7.6295 k = 0.1250 0.1768 0.6124 ( 8722 PWs) bands (ev): -41.3758 -41.3758 -41.3758 -41.3758 -41.2828 -41.2828 -41.2828 -41.2828 -41.1454 -41.1454 -41.1454 -41.1454 -41.1082 -41.1082 -41.1082 -41.1082 1.8365 1.8365 1.8365 1.8365 3.1307 3.1307 3.1307 3.1307 6.6704 6.6704 6.6705 6.6705 7.5916 7.5916 7.5916 7.5916 k = 0.1167 0.1650 0.6124 ( 8730 PWs) bands (ev): -41.3778 -41.3778 -41.3778 -41.3778 -41.2795 -41.2795 -41.2795 -41.2795 -41.1473 -41.1473 -41.1473 -41.1473 -41.1077 -41.1077 -41.1077 -41.1077 1.8154 1.8154 1.8154 1.8154 3.1915 3.1915 3.1915 3.1915 6.5621 6.5621 6.5621 6.5622 7.5566 7.5566 7.5566 7.5567 k = 0.1083 0.1532 0.6124 ( 8728 PWs) bands (ev): -41.3796 -41.3796 -41.3796 -41.3796 -41.2763 -41.2763 -41.2763 -41.2763 -41.1491 -41.1491 -41.1491 -41.1491 -41.1073 -41.1073 -41.1073 -41.1073 1.7958 1.7958 1.7958 1.7958 3.2525 3.2525 3.2525 3.2525 6.4559 6.4559 6.4559 6.4559 7.5245 7.5245 7.5245 7.5245 k = 0.1000 0.1414 0.6124 ( 8730 PWs) bands (ev): -41.3812 -41.3812 -41.3812 -41.3812 -41.2732 -41.2732 -41.2732 -41.2732 -41.1510 -41.1510 -41.1510 -41.1510 -41.1068 -41.1068 -41.1068 -41.1068 1.7776 1.7776 1.7776 1.7776 3.3133 3.3133 3.3133 3.3133 6.3523 6.3523 6.3524 6.3524 7.4949 7.4949 7.4949 7.4949 k = 0.0917 0.1296 0.6124 ( 8724 PWs) bands (ev): -41.3828 -41.3828 -41.3828 -41.3828 -41.2702 -41.2702 -41.2701 -41.2701 -41.1528 -41.1528 -41.1528 -41.1528 -41.1065 -41.1065 -41.1065 -41.1065 1.7609 1.7609 1.7609 1.7609 3.3735 3.3735 3.3735 3.3735 6.2521 6.2521 6.2522 6.2522 7.4679 7.4679 7.4679 7.4679 k = 0.0833 0.1179 0.6124 ( 8716 PWs) bands (ev): -41.3842 -41.3842 -41.3842 -41.3842 -41.2673 -41.2673 -41.2673 -41.2673 -41.1546 -41.1546 -41.1546 -41.1546 -41.1061 -41.1061 -41.1061 -41.1061 1.7457 1.7457 1.7457 1.7457 3.4328 3.4328 3.4328 3.4328 6.1559 6.1559 6.1559 6.1559 7.4433 7.4434 7.4434 7.4434 k = 0.0750 0.1061 0.6124 ( 8724 PWs) bands (ev): -41.3855 -41.3855 -41.3855 -41.3855 -41.2646 -41.2646 -41.2646 -41.2646 -41.1563 -41.1563 -41.1563 -41.1563 -41.1058 -41.1058 -41.1058 -41.1058 1.7319 1.7319 1.7319 1.7319 3.4907 3.4907 3.4907 3.4907 6.0643 6.0643 6.0643 6.0643 7.4212 7.4212 7.4212 7.4212 k = 0.0667 0.0943 0.6124 ( 8718 PWs) bands (ev): -41.3867 -41.3867 -41.3867 -41.3866 -41.2621 -41.2621 -41.2621 -41.2621 -41.1580 -41.1580 -41.1580 -41.1580 -41.1055 -41.1055 -41.1055 -41.1055 1.7196 1.7196 1.7196 1.7196 3.5464 3.5464 3.5465 3.5465 5.9780 5.9780 5.9780 5.9780 7.4015 7.4015 7.4015 7.4015 k = 0.0583 0.0825 0.6124 ( 8722 PWs) bands (ev): -41.3877 -41.3877 -41.3877 -41.3877 -41.2597 -41.2597 -41.2597 -41.2597 -41.1595 -41.1595 -41.1595 -41.1595 -41.1053 -41.1053 -41.1053 -41.1053 1.7088 1.7088 1.7088 1.7088 3.5994 3.5994 3.5994 3.5994 5.8980 5.8980 5.8980 5.8980 7.3841 7.3841 7.3841 7.3841 k = 0.0500 0.0707 0.6124 ( 8732 PWs) bands (ev): -41.3886 -41.3886 -41.3886 -41.3886 -41.2577 -41.2577 -41.2577 -41.2577 -41.1609 -41.1609 -41.1609 -41.1609 -41.1051 -41.1051 -41.1051 -41.1051 1.6993 1.6993 1.6993 1.6993 3.6486 3.6486 3.6486 3.6486 5.8251 5.8251 5.8251 5.8251 7.3690 7.3691 7.3691 7.3691 k = 0.0417 0.0589 0.6124 ( 8722 PWs) bands (ev): -41.3893 -41.3893 -41.3893 -41.3893 -41.2558 -41.2558 -41.2558 -41.2558 -41.1621 -41.1621 -41.1621 -41.1621 -41.1049 -41.1049 -41.1049 -41.1049 1.6914 1.6914 1.6914 1.6914 3.6931 3.6931 3.6931 3.6931 5.7605 5.7605 5.7605 5.7605 7.3563 7.3563 7.3563 7.3564 k = 0.0333 0.0471 0.6124 ( 8728 PWs) bands (ev): -41.3900 -41.3900 -41.3900 -41.3900 -41.2543 -41.2543 -41.2543 -41.2543 -41.1632 -41.1632 -41.1632 -41.1632 -41.1048 -41.1048 -41.1048 -41.1048 1.6849 1.6849 1.6849 1.6849 3.7318 3.7318 3.7318 3.7318 5.7053 5.7053 5.7053 5.7053 7.3459 7.3460 7.3460 7.3460 k = 0.0250 0.0354 0.6124 ( 8732 PWs) bands (ev): -41.3904 -41.3904 -41.3904 -41.3904 -41.2531 -41.2531 -41.2531 -41.2531 -41.1640 -41.1640 -41.1640 -41.1640 -41.1046 -41.1046 -41.1046 -41.1046 1.6798 1.6798 1.6798 1.6798 3.7636 3.7636 3.7636 3.7636 5.6606 5.6606 5.6607 5.6607 7.3379 7.3379 7.3379 7.3379 k = 0.0167 0.0236 0.6124 ( 8742 PWs) bands (ev): -41.3908 -41.3908 -41.3908 -41.3908 -41.2522 -41.2522 -41.2522 -41.2522 -41.1647 -41.1647 -41.1647 -41.1647 -41.1046 -41.1046 -41.1046 -41.1046 1.6762 1.6762 1.6762 1.6762 3.7872 3.7872 3.7872 3.7872 5.6278 5.6278 5.6278 5.6278 7.3321 7.3321 7.3321 7.3321 k = 0.0083 0.0118 0.6124 ( 8746 PWs) bands (ev): -41.3910 -41.3910 -41.3910 -41.3910 -41.2516 -41.2516 -41.2516 -41.2516 -41.1651 -41.1651 -41.1651 -41.1651 -41.1045 -41.1045 -41.1045 -41.1045 1.6740 1.6740 1.6740 1.6740 3.8018 3.8018 3.8018 3.8018 5.6076 5.6076 5.6076 5.6076 7.3286 7.3286 7.3287 7.3287 k = 0.0000 0.0000 0.6124 ( 8758 PWs) bands (ev): -41.3911 -41.3911 -41.3911 -41.3911 -41.2515 -41.2515 -41.2515 -41.2515 -41.1652 -41.1652 -41.1652 -41.1652 -41.1045 -41.1045 -41.1045 -41.1045 1.6733 1.6733 1.6733 1.6733 3.8068 3.8068 3.8068 3.8068 5.6008 5.6008 5.6008 5.6008 7.3275 7.3275 7.3275 7.3275 Writing output data file Li.save init_run : 0.41s CPU 0.26s WALL ( 1 calls) electrons : 197.69s CPU 119.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.18s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 197.68s CPU 119.57s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.05s WALL ( 1 calls) v_h : 0.02s CPU 0.01s WALL ( 1 calls) v_xc : 0.09s CPU 0.04s WALL ( 1 calls) newd : 0.02s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.44s WALL ( 286 calls) cegterg : 140.93s CPU 87.69s WALL ( 296 calls) Called by sum_band: Called by *egterg: h_psi : 150.21s CPU 85.30s WALL ( 3536 calls) s_psi : 4.43s CPU 2.60s WALL ( 3536 calls) g_psi : 0.25s CPU 0.19s WALL ( 2954 calls) cdiaghg : 21.87s CPU 15.91s WALL ( 3240 calls) cegterg:over : 4.66s CPU 3.34s WALL ( 2954 calls) cegterg:upda : 4.80s CPU 3.37s WALL ( 2954 calls) cegterg:last : 2.25s CPU 1.92s WALL ( 849 calls) cdiaghg:chol : 1.36s CPU 0.99s WALL ( 3240 calls) cdiaghg:inve : 0.54s CPU 0.41s WALL ( 3240 calls) cdiaghg:para : 1.29s CPU 0.89s WALL ( 6480 calls) Called by h_psi: h_psi:vloc : 138.67s CPU 78.37s WALL ( 3536 calls) h_psi:vnl : 11.10s CPU 6.74s WALL ( 3536 calls) add_vuspsi : 5.28s CPU 3.11s WALL ( 3536 calls) General routines calbec : 5.82s CPU 3.61s WALL ( 3536 calls) fft : 0.03s CPU 0.01s WALL ( 14 calls) fftw : 131.58s CPU 74.09s WALL ( 364156 calls) davcio : 0.34s CPU 1.03s WALL ( 572 calls) Parallel routines fft_scatter : 51.46s CPU 30.87s WALL ( 364170 calls) PWSCF : 3m32.44s CPU 2m32.76s WALL This run was terminated on: 4:17:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=