Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:26:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AlH3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 26 7 702 525 83 Max 33 27 8 705 541 86 Sum 1159 967 283 25325 19185 3053 bravais-lattice index = 14 lattice parameter (alat) = 8.8796 a.u. unit-cell volume = 455.2054 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.879615 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.551706 celldm(5)= 0.551706 celldm(6)= 0.551706 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.551706 0.834039 0.000000 ) a(3) = ( 0.551706 0.296541 0.779541 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.661488 -0.456099 ) b(2) = ( 0.000000 1.198985 -0.456099 ) b(3) = ( 0.000000 0.000000 1.282807 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 313 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( 0.0116279 -0.0076917 -0.0053035), wk = 0.0031949 k( 3) = ( 0.0232558 -0.0153834 -0.0106070), wk = 0.0031949 k( 4) = ( 0.0348837 -0.0230752 -0.0159104), wk = 0.0031949 k( 5) = ( 0.0465116 -0.0307669 -0.0212139), wk = 0.0031949 k( 6) = ( 0.0581395 -0.0384586 -0.0265174), wk = 0.0031949 k( 7) = ( 0.0697674 -0.0461503 -0.0318209), wk = 0.0031949 k( 8) = ( 0.0813954 -0.0538420 -0.0371244), wk = 0.0031949 k( 9) = ( 0.0930233 -0.0615337 -0.0424279), wk = 0.0031949 k( 10) = ( 0.1046512 -0.0692255 -0.0477313), wk = 0.0031949 k( 11) = ( 0.1162791 -0.0769172 -0.0530348), wk = 0.0031949 k( 12) = ( 0.1279070 -0.0846089 -0.0583383), wk = 0.0031949 k( 13) = ( 0.1395349 -0.0923006 -0.0636418), wk = 0.0031949 k( 14) = ( 0.1511628 -0.0999923 -0.0689453), wk = 0.0031949 k( 15) = ( 0.1627907 -0.1076840 -0.0742487), wk = 0.0031949 k( 16) = ( 0.1744186 -0.1153758 -0.0795522), wk = 0.0031949 k( 17) = ( 0.1860465 -0.1230675 -0.0848557), wk = 0.0031949 k( 18) = ( 0.1976744 -0.1307592 -0.0901592), wk = 0.0031949 k( 19) = ( 0.2093023 -0.1384509 -0.0954627), wk = 0.0031949 k( 20) = ( 0.2209302 -0.1461426 -0.1007662), wk = 0.0031949 k( 21) = ( 0.2325581 -0.1538343 -0.1060696), wk = 0.0031949 k( 22) = ( 0.2441860 -0.1615261 -0.1113731), wk = 0.0031949 k( 23) = ( 0.2558140 -0.1692178 -0.1166766), wk = 0.0031949 k( 24) = ( 0.2674419 -0.1769095 -0.1219801), wk = 0.0031949 k( 25) = ( 0.2790698 -0.1846012 -0.1272836), wk = 0.0031949 k( 26) = ( 0.2906977 -0.1922929 -0.1325870), wk = 0.0031949 k( 27) = ( 0.3023256 -0.1999846 -0.1378905), wk = 0.0031949 k( 28) = ( 0.3139535 -0.2076764 -0.1431940), wk = 0.0031949 k( 29) = ( 0.3255814 -0.2153681 -0.1484975), wk = 0.0031949 k( 30) = ( 0.3372093 -0.2230598 -0.1538010), wk = 0.0031949 k( 31) = ( 0.3488372 -0.2307515 -0.1591045), wk = 0.0031949 k( 32) = ( 0.3604651 -0.2384432 -0.1644079), wk = 0.0031949 k( 33) = ( 0.3720930 -0.2461349 -0.1697114), wk = 0.0031949 k( 34) = ( 0.3837209 -0.2538267 -0.1750149), wk = 0.0031949 k( 35) = ( 0.3953488 -0.2615184 -0.1803184), wk = 0.0031949 k( 36) = ( 0.4069767 -0.2692101 -0.1856219), wk = 0.0031949 k( 37) = ( 0.4186047 -0.2769018 -0.1909253), wk = 0.0031949 k( 38) = ( 0.4302326 -0.2845935 -0.1962288), wk = 0.0031949 k( 39) = ( 0.4418605 -0.2922852 -0.2015323), wk = 0.0031949 k( 40) = ( 0.4534884 -0.2999770 -0.2068358), wk = 0.0031949 k( 41) = ( 0.4651163 -0.3076687 -0.2121393), wk = 0.0031949 k( 42) = ( 0.4767442 -0.3153604 -0.2174428), wk = 0.0031949 k( 43) = ( 0.4883721 -0.3230521 -0.2227462), wk = 0.0031949 k( 44) = ( 0.5000000 -0.3307438 -0.2280497), wk = 0.0031949 k( 45) = ( 0.5000000 -0.3307438 -0.2280497), wk = 0.0031949 k( 46) = ( 0.5000000 -0.3223612 -0.2402072), wk = 0.0031949 k( 47) = ( 0.5000000 -0.3139786 -0.2523646), wk = 0.0031949 k( 48) = ( 0.5000000 -0.3055959 -0.2645221), wk = 0.0031949 k( 49) = ( 0.5000000 -0.2972133 -0.2766795), wk = 0.0031949 k( 50) = ( 0.5000000 -0.2888307 -0.2888370), wk = 0.0031949 k( 51) = ( 0.5000000 -0.2804480 -0.3009945), wk = 0.0031949 k( 52) = ( 0.5000000 -0.2720654 -0.3131519), wk = 0.0031949 k( 53) = ( 0.5000000 -0.2636828 -0.3253094), wk = 0.0031949 k( 54) = ( 0.5000000 -0.2553001 -0.3374668), wk = 0.0031949 k( 55) = ( 0.5000000 -0.2469175 -0.3496243), wk = 0.0031949 k( 56) = ( 0.5000000 -0.2385348 -0.3617817), wk = 0.0031949 k( 57) = ( 0.5000000 -0.2301522 -0.3739392), wk = 0.0031949 k( 58) = ( 0.5000000 -0.2217696 -0.3860967), wk = 0.0031949 k( 59) = ( 0.5000000 -0.2133869 -0.3982541), wk = 0.0031949 k( 60) = ( 0.5000000 -0.2050043 -0.4104116), wk = 0.0031949 k( 61) = ( 0.5000000 -0.1966217 -0.4225690), wk = 0.0031949 k( 62) = ( 0.5000000 -0.1882390 -0.4347265), wk = 0.0031949 k( 63) = ( 0.5000000 -0.1798564 -0.4468840), wk = 0.0031949 k( 64) = ( 0.5000000 -0.1714738 -0.4590414), wk = 0.0031949 k( 65) = ( 0.5000000 -0.1630911 -0.4711989), wk = 0.0031949 k( 66) = ( 0.5000000 -0.1547085 -0.4833563), wk = 0.0031949 k( 67) = ( 0.5000000 -0.1463259 -0.4955138), wk = 0.0031949 k( 68) = ( 0.5000000 -0.1379432 -0.5076712), wk = 0.0031949 k( 69) = ( 0.5000000 -0.1295606 -0.5198287), wk = 0.0031949 k( 70) = ( 0.5000000 -0.1211780 -0.5319862), wk = 0.0031949 k( 71) = ( 0.5000000 -0.1127953 -0.5441436), wk = 0.0031949 k( 72) = ( 0.5000000 -0.1044127 -0.5563011), wk = 0.0031949 k( 73) = ( 0.5000000 -0.0960301 -0.5684585), wk = 0.0031949 k( 74) = ( 0.5000000 -0.0876474 -0.5806160), wk = 0.0031949 k( 75) = ( 0.5000000 -0.0792648 -0.5927734), wk = 0.0031949 k( 76) = ( 0.5000000 -0.0708822 -0.6049309), wk = 0.0031949 k( 77) = ( 0.5000000 -0.0624995 -0.6170883), wk = 0.0031949 k( 78) = ( 0.5000000 -0.0541169 -0.6292458), wk = 0.0031949 k( 79) = ( 0.5000000 -0.0457342 -0.6414033), wk = 0.0031949 k( 80) = ( 0.7622910 0.0952466 -0.2707956), wk = 0.0031949 k( 81) = ( 0.7553886 0.0998124 -0.2587930), wk = 0.0031949 k( 82) = ( 0.7484862 0.1043783 -0.2467904), wk = 0.0031949 k( 83) = ( 0.7415838 0.1089441 -0.2347877), wk = 0.0031949 k( 84) = ( 0.7346814 0.1135100 -0.2227851), wk = 0.0031949 k( 85) = ( 0.7277790 0.1180758 -0.2107825), wk = 0.0031949 k( 86) = ( 0.7208767 0.1226417 -0.1987799), wk = 0.0031949 k( 87) = ( 0.7139743 0.1272075 -0.1867773), wk = 0.0031949 k( 88) = ( 0.7070719 0.1317734 -0.1747747), wk = 0.0031949 k( 89) = ( 0.7001695 0.1363392 -0.1627720), wk = 0.0031949 k( 90) = ( 0.6932671 0.1409051 -0.1507694), wk = 0.0031949 k( 91) = ( 0.6863647 0.1454709 -0.1387668), wk = 0.0031949 k( 92) = ( 0.6794623 0.1500368 -0.1267642), wk = 0.0031949 k( 93) = ( 0.6725599 0.1546026 -0.1147616), wk = 0.0031949 k( 94) = ( 0.6656575 0.1591685 -0.1027590), wk = 0.0031949 k( 95) = ( 0.6587551 0.1637343 -0.0907563), wk = 0.0031949 k( 96) = ( 0.6518527 0.1683002 -0.0787537), wk = 0.0031949 k( 97) = ( 0.6449503 0.1728660 -0.0667511), wk = 0.0031949 k( 98) = ( 0.6380479 0.1774319 -0.0547485), wk = 0.0031949 k( 99) = ( 0.6311455 0.1819977 -0.0427459), wk = 0.0031949 k( 100) = ( 0.6242431 0.1865636 -0.0307433), wk = 0.0031949 k( 101) = ( 0.6173407 0.1911294 -0.0187406), wk = 0.0031949 k( 102) = ( 0.6104383 0.1956953 -0.0067380), wk = 0.0031949 k( 103) = ( 0.6035359 0.2002611 0.0052646), wk = 0.0031949 k( 104) = ( 0.5966335 0.2048270 0.0172672), wk = 0.0031949 k( 105) = ( 0.5897311 0.2093928 0.0292698), wk = 0.0031949 k( 106) = ( 0.5828288 0.2139587 0.0412724), wk = 0.0031949 k( 107) = ( 0.5759264 0.2185245 0.0532751), wk = 0.0031949 k( 108) = ( 0.5690239 0.2230904 0.0652777), wk = 0.0031949 k( 109) = ( 0.5621216 0.2276562 0.0772803), wk = 0.0031949 k( 110) = ( 0.5552192 0.2322221 0.0892829), wk = 0.0031949 k( 111) = ( 0.5483168 0.2367879 0.1012855), wk = 0.0031949 k( 112) = ( 0.5414144 0.2413538 0.1132881), wk = 0.0031949 k( 113) = ( 0.5345120 0.2459196 0.1252907), wk = 0.0031949 k( 114) = ( 0.5276096 0.2504855 0.1372934), wk = 0.0031949 k( 115) = ( 0.5207072 0.2550513 0.1492960), wk = 0.0031949 k( 116) = ( 0.5138048 0.2596172 0.1612986), wk = 0.0031949 k( 117) = ( 0.5069024 0.2641830 0.1733012), wk = 0.0031949 k( 118) = ( 0.5000000 0.2687489 0.1853038), wk = 0.0031949 k( 119) = ( 0.5000000 0.2687489 0.1853038), wk = 0.0031949 k( 120) = ( 0.4875000 0.2620301 0.1806712), wk = 0.0031949 k( 121) = ( 0.4750000 0.2553114 0.1760386), wk = 0.0031949 k( 122) = ( 0.4625000 0.2485927 0.1714060), wk = 0.0031949 k( 123) = ( 0.4500000 0.2418740 0.1667735), wk = 0.0031949 k( 124) = ( 0.4375000 0.2351553 0.1621409), wk = 0.0031949 k( 125) = ( 0.4250000 0.2284365 0.1575083), wk = 0.0031949 k( 126) = ( 0.4125000 0.2217178 0.1528757), wk = 0.0031949 k( 127) = ( 0.4000000 0.2149991 0.1482431), wk = 0.0031949 k( 128) = ( 0.3875000 0.2082804 0.1436105), wk = 0.0031949 k( 129) = ( 0.3750000 0.2015616 0.1389779), wk = 0.0031949 k( 130) = ( 0.3625000 0.1948429 0.1343453), wk = 0.0031949 k( 131) = ( 0.3500000 0.1881242 0.1297127), wk = 0.0031949 k( 132) = ( 0.3375000 0.1814055 0.1250801), wk = 0.0031949 k( 133) = ( 0.3250000 0.1746868 0.1204475), wk = 0.0031949 k( 134) = ( 0.3125000 0.1679680 0.1158149), wk = 0.0031949 k( 135) = ( 0.3000000 0.1612493 0.1111823), wk = 0.0031949 k( 136) = ( 0.2875000 0.1545306 0.1065497), wk = 0.0031949 k( 137) = ( 0.2750000 0.1478119 0.1019171), wk = 0.0031949 k( 138) = ( 0.2625000 0.1410932 0.0972845), wk = 0.0031949 k( 139) = ( 0.2500000 0.1343744 0.0926519), wk = 0.0031949 k( 140) = ( 0.2375000 0.1276557 0.0880193), wk = 0.0031949 k( 141) = ( 0.2250000 0.1209370 0.0833867), wk = 0.0031949 k( 142) = ( 0.2125000 0.1142183 0.0787541), wk = 0.0031949 k( 143) = ( 0.2000000 0.1074995 0.0741215), wk = 0.0031949 k( 144) = ( 0.1875000 0.1007808 0.0694889), wk = 0.0031949 k( 145) = ( 0.1750000 0.0940621 0.0648563), wk = 0.0031949 k( 146) = ( 0.1625000 0.0873434 0.0602237), wk = 0.0031949 k( 147) = ( 0.1500000 0.0806247 0.0555912), wk = 0.0031949 k( 148) = ( 0.1375000 0.0739059 0.0509586), wk = 0.0031949 k( 149) = ( 0.1250000 0.0671872 0.0463260), wk = 0.0031949 k( 150) = ( 0.1125000 0.0604685 0.0416934), wk = 0.0031949 k( 151) = ( 0.1000000 0.0537498 0.0370608), wk = 0.0031949 k( 152) = ( 0.0875000 0.0470311 0.0324282), wk = 0.0031949 k( 153) = ( 0.0750000 0.0403123 0.0277956), wk = 0.0031949 k( 154) = ( 0.0625000 0.0335936 0.0231630), wk = 0.0031949 k( 155) = ( 0.0500000 0.0268749 0.0185304), wk = 0.0031949 k( 156) = ( 0.0375000 0.0201562 0.0138978), wk = 0.0031949 k( 157) = ( 0.0250000 0.0134374 0.0092652), wk = 0.0031949 k( 158) = ( 0.0125000 0.0067187 0.0046326), wk = 0.0031949 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 161) = ( 0.0069595 -0.0046036 -0.0121020), wk = 0.0031949 k( 162) = ( 0.0139190 -0.0092073 -0.0242039), wk = 0.0031949 k( 163) = ( 0.0208786 -0.0138109 -0.0363059), wk = 0.0031949 k( 164) = ( 0.0278381 -0.0184145 -0.0484078), wk = 0.0031949 k( 165) = ( 0.0347976 -0.0230182 -0.0605097), wk = 0.0031949 k( 166) = ( 0.0417571 -0.0276218 -0.0726117), wk = 0.0031949 k( 167) = ( 0.0487166 -0.0322254 -0.0847136), wk = 0.0031949 k( 168) = ( 0.0556762 -0.0368291 -0.0968156), wk = 0.0031949 k( 169) = ( 0.0626357 -0.0414327 -0.1089175), wk = 0.0031949 k( 170) = ( 0.0695952 -0.0460364 -0.1210195), wk = 0.0031949 k( 171) = ( 0.0765547 -0.0506400 -0.1331214), wk = 0.0031949 k( 172) = ( 0.0835142 -0.0552436 -0.1452234), wk = 0.0031949 k( 173) = ( 0.0904737 -0.0598473 -0.1573253), wk = 0.0031949 k( 174) = ( 0.0974333 -0.0644509 -0.1694273), wk = 0.0031949 k( 175) = ( 0.1043928 -0.0690545 -0.1815292), wk = 0.0031949 k( 176) = ( 0.1113523 -0.0736582 -0.1936312), wk = 0.0031949 k( 177) = ( 0.1183118 -0.0782618 -0.2057331), wk = 0.0031949 k( 178) = ( 0.1252713 -0.0828654 -0.2178351), wk = 0.0031949 k( 179) = ( 0.1322309 -0.0874691 -0.2299370), wk = 0.0031949 k( 180) = ( 0.1391904 -0.0920727 -0.2420390), wk = 0.0031949 k( 181) = ( 0.1461499 -0.0966763 -0.2541409), wk = 0.0031949 k( 182) = ( 0.1531094 -0.1012800 -0.2662429), wk = 0.0031949 k( 183) = ( 0.1600689 -0.1058836 -0.2783448), wk = 0.0031949 k( 184) = ( 0.1670284 -0.1104873 -0.2904468), wk = 0.0031949 k( 185) = ( 0.1739880 -0.1150909 -0.3025487), wk = 0.0031949 k( 186) = ( 0.1809475 -0.1196945 -0.3146507), wk = 0.0031949 k( 187) = ( 0.1879070 -0.1242982 -0.3267526), wk = 0.0031949 k( 188) = ( 0.1948665 -0.1289018 -0.3388546), wk = 0.0031949 k( 189) = ( 0.2018260 -0.1335054 -0.3509565), wk = 0.0031949 k( 190) = ( 0.2087856 -0.1381091 -0.3630585), wk = 0.0031949 k( 191) = ( 0.2157451 -0.1427127 -0.3751604), wk = 0.0031949 k( 192) = ( 0.2227046 -0.1473163 -0.3872624), wk = 0.0031949 k( 193) = ( 0.2296641 -0.1519200 -0.3993643), wk = 0.0031949 k( 194) = ( 0.2366236 -0.1565236 -0.4114662), wk = 0.0031949 k( 195) = ( 0.2435831 -0.1611272 -0.4235682), wk = 0.0031949 k( 196) = ( 0.2505427 -0.1657309 -0.4356701), wk = 0.0031949 k( 197) = ( 0.2575022 -0.1703345 -0.4477721), wk = 0.0031949 k( 198) = ( 0.2644617 -0.1749382 -0.4598740), wk = 0.0031949 k( 199) = ( 0.2714212 -0.1795418 -0.4719760), wk = 0.0031949 k( 200) = ( 0.2783807 -0.1841454 -0.4840779), wk = 0.0031949 k( 201) = ( 0.2853403 -0.1887491 -0.4961799), wk = 0.0031949 k( 202) = ( 0.2922998 -0.1933527 -0.5082818), wk = 0.0031949 k( 203) = ( 0.2992593 -0.1979563 -0.5203838), wk = 0.0031949 k( 204) = ( 0.3062188 -0.2025600 -0.5324857), wk = 0.0031949 k( 205) = ( 0.3131783 -0.2071636 -0.5445877), wk = 0.0031949 k( 206) = ( 0.3201379 -0.2117672 -0.5566896), wk = 0.0031949 k( 207) = ( 0.3270974 -0.2163709 -0.5687916), wk = 0.0031949 k( 208) = ( 0.3340569 -0.2209745 -0.5808935), wk = 0.0031949 k( 209) = ( 0.3410164 -0.2255781 -0.5929955), wk = 0.0031949 k( 210) = ( 0.3479759 -0.2301818 -0.6050974), wk = 0.0031949 k( 211) = ( 0.3549354 -0.2347854 -0.6171994), wk = 0.0031949 k( 212) = ( 0.3618950 -0.2393891 -0.6293013), wk = 0.0031949 k( 213) = ( 0.3688545 -0.2439927 -0.6414033), wk = 0.0031949 k( 214) = ( 0.6311455 0.0247562 -0.4560994), wk = 0.0031949 k( 215) = ( 0.6242431 0.0375979 -0.4560994), wk = 0.0031949 k( 216) = ( 0.6173407 0.0504396 -0.4560994), wk = 0.0031949 k( 217) = ( 0.6104383 0.0632813 -0.4560994), wk = 0.0031949 k( 218) = ( 0.6035359 0.0761231 -0.4560994), wk = 0.0031949 k( 219) = ( 0.5966335 0.0889648 -0.4560994), wk = 0.0031949 k( 220) = ( 0.5897311 0.1018065 -0.4560994), wk = 0.0031949 k( 221) = ( 0.5828288 0.1146482 -0.4560994), wk = 0.0031949 k( 222) = ( 0.5759264 0.1274899 -0.4560994), wk = 0.0031949 k( 223) = ( 0.5690239 0.1403317 -0.4560994), wk = 0.0031949 k( 224) = ( 0.5621216 0.1531734 -0.4560994), wk = 0.0031949 k( 225) = ( 0.5552192 0.1660151 -0.4560994), wk = 0.0031949 k( 226) = ( 0.5483168 0.1788568 -0.4560994), wk = 0.0031949 k( 227) = ( 0.5414144 0.1916985 -0.4560994), wk = 0.0031949 k( 228) = ( 0.5345120 0.2045403 -0.4560994), wk = 0.0031949 k( 229) = ( 0.5276096 0.2173820 -0.4560994), wk = 0.0031949 k( 230) = ( 0.5207072 0.2302237 -0.4560994), wk = 0.0031949 k( 231) = ( 0.5138048 0.2430654 -0.4560994), wk = 0.0031949 k( 232) = ( 0.5069024 0.2559071 -0.4560994), wk = 0.0031949 k( 233) = ( 0.5000000 0.2687489 -0.4560994), wk = 0.0031949 k( 234) = ( 0.5000000 0.2687489 -0.4560994), wk = 0.0031949 k( 235) = ( 0.5081966 0.2731545 -0.4445179), wk = 0.0031949 k( 236) = ( 0.5163932 0.2775602 -0.4329365), wk = 0.0031949 k( 237) = ( 0.5245898 0.2819658 -0.4213550), wk = 0.0031949 k( 238) = ( 0.5327864 0.2863715 -0.4097735), wk = 0.0031949 k( 239) = ( 0.5409830 0.2907771 -0.3981920), wk = 0.0031949 k( 240) = ( 0.5491796 0.2951828 -0.3866105), wk = 0.0031949 k( 241) = ( 0.5573762 0.2995884 -0.3750290), wk = 0.0031949 k( 242) = ( 0.5655728 0.3039941 -0.3634475), wk = 0.0031949 k( 243) = ( 0.5737693 0.3083997 -0.3518660), wk = 0.0031949 k( 244) = ( 0.5819659 0.3128054 -0.3402845), wk = 0.0031949 k( 245) = ( 0.5901625 0.3172110 -0.3287030), wk = 0.0031949 k( 246) = ( 0.5983591 0.3216167 -0.3171215), wk = 0.0031949 k( 247) = ( 0.6065557 0.3260223 -0.3055401), wk = 0.0031949 k( 248) = ( 0.6147523 0.3304280 -0.2939586), wk = 0.0031949 k( 249) = ( 0.6229489 0.3348336 -0.2823771), wk = 0.0031949 k( 250) = ( 0.6311455 0.3392393 -0.2707956), wk = 0.0031949 k( 251) = ( 0.6311455 0.3392393 -0.2707956), wk = 0.0031949 k( 252) = ( 0.6271714 0.3371032 -0.2569744), wk = 0.0031949 k( 253) = ( 0.6231973 0.3349671 -0.2431532), wk = 0.0031949 k( 254) = ( 0.6192232 0.3328311 -0.2293320), wk = 0.0031949 k( 255) = ( 0.6152491 0.3306950 -0.2155108), wk = 0.0031949 k( 256) = ( 0.6112750 0.3285589 -0.2016896), wk = 0.0031949 k( 257) = ( 0.6073009 0.3264228 -0.1878684), wk = 0.0031949 k( 258) = ( 0.6033268 0.3242868 -0.1740472), wk = 0.0031949 k( 259) = ( 0.5993527 0.3221507 -0.1602260), wk = 0.0031949 k( 260) = ( 0.5953785 0.3200146 -0.1464048), wk = 0.0031949 k( 261) = ( 0.5914044 0.3178785 -0.1325836), wk = 0.0031949 k( 262) = ( 0.5874303 0.3157425 -0.1187624), wk = 0.0031949 k( 263) = ( 0.5834562 0.3136064 -0.1049413), wk = 0.0031949 k( 264) = ( 0.5794821 0.3114703 -0.0911201), wk = 0.0031949 k( 265) = ( 0.5755080 0.3093342 -0.0772989), wk = 0.0031949 k( 266) = ( 0.5715339 0.3071982 -0.0634777), wk = 0.0031949 k( 267) = ( 0.5675598 0.3050621 -0.0496565), wk = 0.0031949 k( 268) = ( 0.5635857 0.3029260 -0.0358353), wk = 0.0031949 k( 269) = ( 0.5596116 0.3007900 -0.0220141), wk = 0.0031949 k( 270) = ( 0.5556375 0.2986539 -0.0081929), wk = 0.0031949 k( 271) = ( 0.5516634 0.2965178 0.0056283), wk = 0.0031949 k( 272) = ( 0.5476893 0.2943817 0.0194495), wk = 0.0031949 k( 273) = ( 0.5437152 0.2922457 0.0332707), wk = 0.0031949 k( 274) = ( 0.5397411 0.2901096 0.0470919), wk = 0.0031949 k( 275) = ( 0.5357670 0.2879735 0.0609131), wk = 0.0031949 k( 276) = ( 0.5317928 0.2858374 0.0747343), wk = 0.0031949 k( 277) = ( 0.5278188 0.2837014 0.0885555), wk = 0.0031949 k( 278) = ( 0.5238446 0.2815653 0.1023767), wk = 0.0031949 k( 279) = ( 0.5198705 0.2794292 0.1161979), wk = 0.0031949 k( 280) = ( 0.5158964 0.2772932 0.1300191), wk = 0.0031949 k( 281) = ( 0.5119223 0.2751571 0.1438403), wk = 0.0031949 k( 282) = ( 0.5079482 0.2730210 0.1576614), wk = 0.0031949 k( 283) = ( 0.5039741 0.2708849 0.1714826), wk = 0.0031949 k( 284) = ( 0.5000000 0.2687489 0.1853038), wk = 0.0031949 k( 285) = ( 0.5000000 -0.3307438 -0.2280497), wk = 0.0031949 k( 286) = ( 0.5093675 -0.3211457 -0.2214317), wk = 0.0031949 k( 287) = ( 0.5187351 -0.3115475 -0.2148137), wk = 0.0031949 k( 288) = ( 0.5281026 -0.3019493 -0.2081957), wk = 0.0031949 k( 289) = ( 0.5374701 -0.2923511 -0.2015777), wk = 0.0031949 k( 290) = ( 0.5468377 -0.2827530 -0.1949597), wk = 0.0031949 k( 291) = ( 0.5562052 -0.2731548 -0.1883417), wk = 0.0031949 k( 292) = ( 0.5655728 -0.2635566 -0.1817238), wk = 0.0031949 k( 293) = ( 0.5749403 -0.2539584 -0.1751058), wk = 0.0031949 k( 294) = ( 0.5843078 -0.2443603 -0.1684878), wk = 0.0031949 k( 295) = ( 0.5936754 -0.2347621 -0.1618698), wk = 0.0031949 k( 296) = ( 0.6030429 -0.2251639 -0.1552518), wk = 0.0031949 k( 297) = ( 0.6124104 -0.2155658 -0.1486338), wk = 0.0031949 k( 298) = ( 0.6217780 -0.2059676 -0.1420158), wk = 0.0031949 k( 299) = ( 0.6311455 -0.1963694 -0.1353978), wk = 0.0031949 k( 300) = ( 0.6405131 -0.1867712 -0.1287798), wk = 0.0031949 k( 301) = ( 0.6498806 -0.1771731 -0.1221618), wk = 0.0031949 k( 302) = ( 0.6592481 -0.1675749 -0.1155438), wk = 0.0031949 k( 303) = ( 0.6686157 -0.1579767 -0.1089258), wk = 0.0031949 k( 304) = ( 0.6779832 -0.1483785 -0.1023078), wk = 0.0031949 k( 305) = ( 0.6873507 -0.1387804 -0.0956898), wk = 0.0031949 k( 306) = ( 0.6967183 -0.1291822 -0.0890718), wk = 0.0031949 k( 307) = ( 0.7060858 -0.1195840 -0.0824538), wk = 0.0031949 k( 308) = ( 0.7154533 -0.1099858 -0.0758359), wk = 0.0031949 k( 309) = ( 0.7248209 -0.1003877 -0.0692179), wk = 0.0031949 k( 310) = ( 0.7341884 -0.0907895 -0.0625999), wk = 0.0031949 k( 311) = ( 0.7435559 -0.0811913 -0.0559819), wk = 0.0031949 k( 312) = ( 0.7529235 -0.0715931 -0.0493639), wk = 0.0031949 k( 313) = ( 0.7622910 -0.0619950 -0.0427459), wk = 0.0031949 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( 0.0116279 -0.0000000 0.0000000), wk = 0.0031949 k( 3) = ( 0.0232558 -0.0000000 0.0000000), wk = 0.0031949 k( 4) = ( 0.0348837 -0.0000000 0.0000000), wk = 0.0031949 k( 5) = ( 0.0465116 -0.0000000 0.0000000), wk = 0.0031949 k( 6) = ( 0.0581395 0.0000000 0.0000000), wk = 0.0031949 k( 7) = ( 0.0697674 -0.0000000 0.0000000), wk = 0.0031949 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0031949 k( 9) = ( 0.0930233 -0.0000000 0.0000000), wk = 0.0031949 k( 10) = ( 0.1046512 -0.0000000 0.0000000), wk = 0.0031949 k( 11) = ( 0.1162791 -0.0000000 0.0000000), wk = 0.0031949 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0031949 k( 13) = ( 0.1395349 -0.0000000 0.0000000), wk = 0.0031949 k( 14) = ( 0.1511628 0.0000000 0.0000000), wk = 0.0031949 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0031949 k( 16) = ( 0.1744186 0.0000000 -0.0000000), wk = 0.0031949 k( 17) = ( 0.1860465 -0.0000000 -0.0000000), wk = 0.0031949 k( 18) = ( 0.1976744 -0.0000000 0.0000000), wk = 0.0031949 k( 19) = ( 0.2093023 -0.0000000 -0.0000000), wk = 0.0031949 k( 20) = ( 0.2209302 -0.0000000 -0.0000000), wk = 0.0031949 k( 21) = ( 0.2325581 -0.0000000 0.0000000), wk = 0.0031949 k( 22) = ( 0.2441860 -0.0000000 -0.0000000), wk = 0.0031949 k( 23) = ( 0.2558140 -0.0000000 0.0000000), wk = 0.0031949 k( 24) = ( 0.2674419 -0.0000000 -0.0000000), wk = 0.0031949 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0031949 k( 26) = ( 0.2906977 -0.0000000 0.0000000), wk = 0.0031949 k( 27) = ( 0.3023256 0.0000000 0.0000000), wk = 0.0031949 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0031949 k( 29) = ( 0.3255814 -0.0000000 -0.0000000), wk = 0.0031949 k( 30) = ( 0.3372093 -0.0000000 0.0000000), wk = 0.0031949 k( 31) = ( 0.3488372 -0.0000000 0.0000000), wk = 0.0031949 k( 32) = ( 0.3604651 -0.0000000 0.0000000), wk = 0.0031949 k( 33) = ( 0.3720930 -0.0000000 -0.0000000), wk = 0.0031949 k( 34) = ( 0.3837209 -0.0000000 -0.0000000), wk = 0.0031949 k( 35) = ( 0.3953488 -0.0000000 0.0000000), wk = 0.0031949 k( 36) = ( 0.4069767 -0.0000000 -0.0000000), wk = 0.0031949 k( 37) = ( 0.4186047 -0.0000000 0.0000000), wk = 0.0031949 k( 38) = ( 0.4302326 -0.0000000 0.0000000), wk = 0.0031949 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0031949 k( 40) = ( 0.4534884 -0.0000000 0.0000000), wk = 0.0031949 k( 41) = ( 0.4651163 -0.0000000 0.0000000), wk = 0.0031949 k( 42) = ( 0.4767442 -0.0000000 0.0000000), wk = 0.0031949 k( 43) = ( 0.4883721 -0.0000000 0.0000000), wk = 0.0031949 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031949 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031949 k( 46) = ( 0.5000000 0.0069914 -0.0069914), wk = 0.0031949 k( 47) = ( 0.5000000 0.0139829 -0.0139829), wk = 0.0031949 k( 48) = ( 0.5000000 0.0209743 -0.0209743), wk = 0.0031949 k( 49) = ( 0.5000000 0.0279658 -0.0279658), wk = 0.0031949 k( 50) = ( 0.5000000 0.0349572 -0.0349572), wk = 0.0031949 k( 51) = ( 0.5000000 0.0419486 -0.0419486), wk = 0.0031949 k( 52) = ( 0.5000000 0.0489401 -0.0489401), wk = 0.0031949 k( 53) = ( 0.5000000 0.0559315 -0.0559315), wk = 0.0031949 k( 54) = ( 0.5000000 0.0629230 -0.0629230), wk = 0.0031949 k( 55) = ( 0.5000000 0.0699144 -0.0699144), wk = 0.0031949 k( 56) = ( 0.5000000 0.0769058 -0.0769058), wk = 0.0031949 k( 57) = ( 0.5000000 0.0838973 -0.0838973), wk = 0.0031949 k( 58) = ( 0.5000000 0.0908887 -0.0908887), wk = 0.0031949 k( 59) = ( 0.5000000 0.0978802 -0.0978802), wk = 0.0031949 k( 60) = ( 0.5000000 0.1048716 -0.1048716), wk = 0.0031949 k( 61) = ( 0.5000000 0.1118630 -0.1118630), wk = 0.0031949 k( 62) = ( 0.5000000 0.1188545 -0.1188545), wk = 0.0031949 k( 63) = ( 0.5000000 0.1258459 -0.1258459), wk = 0.0031949 k( 64) = ( 0.5000000 0.1328374 -0.1328374), wk = 0.0031949 k( 65) = ( 0.5000000 0.1398288 -0.1398288), wk = 0.0031949 k( 66) = ( 0.5000000 0.1468202 -0.1468202), wk = 0.0031949 k( 67) = ( 0.5000000 0.1538117 -0.1538117), wk = 0.0031949 k( 68) = ( 0.5000000 0.1608031 -0.1608031), wk = 0.0031949 k( 69) = ( 0.5000000 0.1677946 -0.1677946), wk = 0.0031949 k( 70) = ( 0.5000000 0.1747860 -0.1747860), wk = 0.0031949 k( 71) = ( 0.5000000 0.1817775 -0.1817775), wk = 0.0031949 k( 72) = ( 0.5000000 0.1887689 -0.1887689), wk = 0.0031949 k( 73) = ( 0.5000000 0.1957603 -0.1957603), wk = 0.0031949 k( 74) = ( 0.5000000 0.2027518 -0.2027518), wk = 0.0031949 k( 75) = ( 0.5000000 0.2097432 -0.2097432), wk = 0.0031949 k( 76) = ( 0.5000000 0.2167347 -0.2167347), wk = 0.0031949 k( 77) = ( 0.5000000 0.2237261 -0.2237261), wk = 0.0031949 k( 78) = ( 0.5000000 0.2307175 -0.2307175), wk = 0.0031949 k( 79) = ( 0.5000000 0.2377090 -0.2377090), wk = 0.0031949 k( 80) = ( 0.7622910 0.5000000 0.2377090), wk = 0.0031949 k( 81) = ( 0.7553886 0.5000000 0.2446114), wk = 0.0031949 k( 82) = ( 0.7484862 0.5000000 0.2515138), wk = 0.0031949 k( 83) = ( 0.7415838 0.5000000 0.2584162), wk = 0.0031949 k( 84) = ( 0.7346814 0.5000000 0.2653186), wk = 0.0031949 k( 85) = ( 0.7277790 0.5000000 0.2722209), wk = 0.0031949 k( 86) = ( 0.7208767 0.5000000 0.2791233), wk = 0.0031949 k( 87) = ( 0.7139743 0.5000000 0.2860257), wk = 0.0031949 k( 88) = ( 0.7070719 0.5000000 0.2929281), wk = 0.0031949 k( 89) = ( 0.7001695 0.5000000 0.2998305), wk = 0.0031949 k( 90) = ( 0.6932671 0.5000000 0.3067329), wk = 0.0031949 k( 91) = ( 0.6863647 0.5000000 0.3136353), wk = 0.0031949 k( 92) = ( 0.6794623 0.5000000 0.3205377), wk = 0.0031949 k( 93) = ( 0.6725599 0.5000000 0.3274401), wk = 0.0031949 k( 94) = ( 0.6656575 0.5000000 0.3343425), wk = 0.0031949 k( 95) = ( 0.6587551 0.5000000 0.3412449), wk = 0.0031949 k( 96) = ( 0.6518527 0.5000000 0.3481473), wk = 0.0031949 k( 97) = ( 0.6449503 0.5000000 0.3550497), wk = 0.0031949 k( 98) = ( 0.6380479 0.5000000 0.3619521), wk = 0.0031949 k( 99) = ( 0.6311455 0.5000000 0.3688545), wk = 0.0031949 k( 100) = ( 0.6242431 0.5000000 0.3757569), wk = 0.0031949 k( 101) = ( 0.6173407 0.5000000 0.3826593), wk = 0.0031949 k( 102) = ( 0.6104383 0.5000000 0.3895617), wk = 0.0031949 k( 103) = ( 0.6035359 0.5000000 0.3964641), wk = 0.0031949 k( 104) = ( 0.5966335 0.5000000 0.4033665), wk = 0.0031949 k( 105) = ( 0.5897311 0.5000000 0.4102689), wk = 0.0031949 k( 106) = ( 0.5828288 0.5000000 0.4171712), wk = 0.0031949 k( 107) = ( 0.5759264 0.5000000 0.4240737), wk = 0.0031949 k( 108) = ( 0.5690239 0.5000000 0.4309760), wk = 0.0031949 k( 109) = ( 0.5621216 0.5000000 0.4378784), wk = 0.0031949 k( 110) = ( 0.5552192 0.5000000 0.4447808), wk = 0.0031949 k( 111) = ( 0.5483168 0.5000000 0.4516832), wk = 0.0031949 k( 112) = ( 0.5414144 0.5000000 0.4585856), wk = 0.0031949 k( 113) = ( 0.5345120 0.5000000 0.4654880), wk = 0.0031949 k( 114) = ( 0.5276096 0.5000000 0.4723904), wk = 0.0031949 k( 115) = ( 0.5207072 0.5000000 0.4792928), wk = 0.0031949 k( 116) = ( 0.5138048 0.5000000 0.4861952), wk = 0.0031949 k( 117) = ( 0.5069024 0.5000000 0.4930976), wk = 0.0031949 k( 118) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 119) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 120) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0031949 k( 121) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0031949 k( 122) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0031949 k( 123) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0031949 k( 124) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031949 k( 125) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0031949 k( 126) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0031949 k( 127) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0031949 k( 128) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0031949 k( 129) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031949 k( 130) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0031949 k( 131) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0031949 k( 132) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0031949 k( 133) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0031949 k( 134) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031949 k( 135) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0031949 k( 136) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0031949 k( 137) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0031949 k( 138) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0031949 k( 139) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031949 k( 140) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0031949 k( 141) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0031949 k( 142) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0031949 k( 143) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0031949 k( 144) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031949 k( 145) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0031949 k( 146) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0031949 k( 147) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0031949 k( 148) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0031949 k( 149) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031949 k( 150) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0031949 k( 151) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0031949 k( 152) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0031949 k( 153) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0031949 k( 154) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031949 k( 155) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0031949 k( 156) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0031949 k( 157) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0031949 k( 158) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0031949 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 161) = ( 0.0069595 -0.0000000 -0.0069595), wk = 0.0031949 k( 162) = ( 0.0139190 -0.0000000 -0.0139190), wk = 0.0031949 k( 163) = ( 0.0208786 -0.0000000 -0.0208786), wk = 0.0031949 k( 164) = ( 0.0278381 -0.0000000 -0.0278381), wk = 0.0031949 k( 165) = ( 0.0347976 -0.0000000 -0.0347976), wk = 0.0031949 k( 166) = ( 0.0417571 -0.0000000 -0.0417571), wk = 0.0031949 k( 167) = ( 0.0487166 -0.0000000 -0.0487166), wk = 0.0031949 k( 168) = ( 0.0556762 -0.0000000 -0.0556761), wk = 0.0031949 k( 169) = ( 0.0626357 -0.0000000 -0.0626357), wk = 0.0031949 k( 170) = ( 0.0695952 -0.0000000 -0.0695952), wk = 0.0031949 k( 171) = ( 0.0765547 -0.0000000 -0.0765547), wk = 0.0031949 k( 172) = ( 0.0835142 -0.0000000 -0.0835142), wk = 0.0031949 k( 173) = ( 0.0904737 -0.0000000 -0.0904737), wk = 0.0031949 k( 174) = ( 0.0974333 -0.0000000 -0.0974333), wk = 0.0031949 k( 175) = ( 0.1043928 0.0000000 -0.1043928), wk = 0.0031949 k( 176) = ( 0.1113523 -0.0000000 -0.1113523), wk = 0.0031949 k( 177) = ( 0.1183118 -0.0000000 -0.1183118), wk = 0.0031949 k( 178) = ( 0.1252713 -0.0000000 -0.1252713), wk = 0.0031949 k( 179) = ( 0.1322309 -0.0000000 -0.1322309), wk = 0.0031949 k( 180) = ( 0.1391904 -0.0000000 -0.1391904), wk = 0.0031949 k( 181) = ( 0.1461499 -0.0000000 -0.1461499), wk = 0.0031949 k( 182) = ( 0.1531094 -0.0000000 -0.1531094), wk = 0.0031949 k( 183) = ( 0.1600689 -0.0000000 -0.1600689), wk = 0.0031949 k( 184) = ( 0.1670284 -0.0000000 -0.1670285), wk = 0.0031949 k( 185) = ( 0.1739880 -0.0000000 -0.1739880), wk = 0.0031949 k( 186) = ( 0.1809475 -0.0000000 -0.1809475), wk = 0.0031949 k( 187) = ( 0.1879070 -0.0000000 -0.1879070), wk = 0.0031949 k( 188) = ( 0.1948665 -0.0000000 -0.1948665), wk = 0.0031949 k( 189) = ( 0.2018260 0.0000000 -0.2018260), wk = 0.0031949 k( 190) = ( 0.2087856 0.0000000 -0.2087856), wk = 0.0031949 k( 191) = ( 0.2157451 -0.0000000 -0.2157451), wk = 0.0031949 k( 192) = ( 0.2227046 -0.0000000 -0.2227046), wk = 0.0031949 k( 193) = ( 0.2296641 0.0000000 -0.2296641), wk = 0.0031949 k( 194) = ( 0.2366236 -0.0000000 -0.2366236), wk = 0.0031949 k( 195) = ( 0.2435831 0.0000000 -0.2435831), wk = 0.0031949 k( 196) = ( 0.2505427 -0.0000000 -0.2505427), wk = 0.0031949 k( 197) = ( 0.2575022 -0.0000000 -0.2575022), wk = 0.0031949 k( 198) = ( 0.2644617 -0.0000000 -0.2644617), wk = 0.0031949 k( 199) = ( 0.2714212 -0.0000000 -0.2714212), wk = 0.0031949 k( 200) = ( 0.2783807 -0.0000000 -0.2783807), wk = 0.0031949 k( 201) = ( 0.2853403 -0.0000000 -0.2853403), wk = 0.0031949 k( 202) = ( 0.2922998 -0.0000000 -0.2922998), wk = 0.0031949 k( 203) = ( 0.2992593 -0.0000000 -0.2992593), wk = 0.0031949 k( 204) = ( 0.3062188 -0.0000000 -0.3062188), wk = 0.0031949 k( 205) = ( 0.3131783 0.0000000 -0.3131783), wk = 0.0031949 k( 206) = ( 0.3201379 -0.0000000 -0.3201379), wk = 0.0031949 k( 207) = ( 0.3270974 0.0000000 -0.3270974), wk = 0.0031949 k( 208) = ( 0.3340569 0.0000000 -0.3340569), wk = 0.0031949 k( 209) = ( 0.3410164 -0.0000000 -0.3410164), wk = 0.0031949 k( 210) = ( 0.3479759 -0.0000000 -0.3479759), wk = 0.0031949 k( 211) = ( 0.3549354 -0.0000000 -0.3549355), wk = 0.0031949 k( 212) = ( 0.3618950 -0.0000000 -0.3618950), wk = 0.0031949 k( 213) = ( 0.3688545 -0.0000000 -0.3688545), wk = 0.0031949 k( 214) = ( 0.6311455 0.3688545 0.0000000), wk = 0.0031949 k( 215) = ( 0.6242431 0.3757569 -0.0000000), wk = 0.0031949 k( 216) = ( 0.6173407 0.3826593 0.0000000), wk = 0.0031949 k( 217) = ( 0.6104383 0.3895617 0.0000000), wk = 0.0031949 k( 218) = ( 0.6035359 0.3964641 -0.0000000), wk = 0.0031949 k( 219) = ( 0.5966335 0.4033665 -0.0000000), wk = 0.0031949 k( 220) = ( 0.5897311 0.4102689 0.0000000), wk = 0.0031949 k( 221) = ( 0.5828288 0.4171712 -0.0000000), wk = 0.0031949 k( 222) = ( 0.5759264 0.4240737 0.0000000), wk = 0.0031949 k( 223) = ( 0.5690239 0.4309760 -0.0000000), wk = 0.0031949 k( 224) = ( 0.5621216 0.4378784 -0.0000000), wk = 0.0031949 k( 225) = ( 0.5552192 0.4447808 -0.0000000), wk = 0.0031949 k( 226) = ( 0.5483168 0.4516832 -0.0000000), wk = 0.0031949 k( 227) = ( 0.5414144 0.4585856 -0.0000000), wk = 0.0031949 k( 228) = ( 0.5345120 0.4654880 -0.0000000), wk = 0.0031949 k( 229) = ( 0.5276096 0.4723904 0.0000000), wk = 0.0031949 k( 230) = ( 0.5207072 0.4792928 0.0000000), wk = 0.0031949 k( 231) = ( 0.5138048 0.4861952 0.0000000), wk = 0.0031949 k( 232) = ( 0.5069024 0.4930976 0.0000000), wk = 0.0031949 k( 233) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 234) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 235) = ( 0.5081966 0.5081966 0.0148568), wk = 0.0031949 k( 236) = ( 0.5163932 0.5163932 0.0297136), wk = 0.0031949 k( 237) = ( 0.5245898 0.5245898 0.0445704), wk = 0.0031949 k( 238) = ( 0.5327864 0.5327864 0.0594272), wk = 0.0031949 k( 239) = ( 0.5409830 0.5409830 0.0742841), wk = 0.0031949 k( 240) = ( 0.5491796 0.5491796 0.0891409), wk = 0.0031949 k( 241) = ( 0.5573762 0.5573762 0.1039977), wk = 0.0031949 k( 242) = ( 0.5655728 0.5655728 0.1188545), wk = 0.0031949 k( 243) = ( 0.5737693 0.5737693 0.1337113), wk = 0.0031949 k( 244) = ( 0.5819659 0.5819659 0.1485681), wk = 0.0031949 k( 245) = ( 0.5901625 0.5901625 0.1634249), wk = 0.0031949 k( 246) = ( 0.5983591 0.5983591 0.1782817), wk = 0.0031949 k( 247) = ( 0.6065557 0.6065557 0.1931385), wk = 0.0031949 k( 248) = ( 0.6147523 0.6147523 0.2079953), wk = 0.0031949 k( 249) = ( 0.6229489 0.6229489 0.2228522), wk = 0.0031949 k( 250) = ( 0.6311455 0.6311455 0.2377090), wk = 0.0031949 k( 251) = ( 0.6311455 0.6311455 0.2377090), wk = 0.0031949 k( 252) = ( 0.6271714 0.6271714 0.2456572), wk = 0.0031949 k( 253) = ( 0.6231973 0.6231973 0.2536054), wk = 0.0031949 k( 254) = ( 0.6192232 0.6192232 0.2615536), wk = 0.0031949 k( 255) = ( 0.6152491 0.6152491 0.2695018), wk = 0.0031949 k( 256) = ( 0.6112750 0.6112750 0.2774500), wk = 0.0031949 k( 257) = ( 0.6073009 0.6073009 0.2853983), wk = 0.0031949 k( 258) = ( 0.6033268 0.6033268 0.2933465), wk = 0.0031949 k( 259) = ( 0.5993527 0.5993527 0.3012947), wk = 0.0031949 k( 260) = ( 0.5953785 0.5953785 0.3092429), wk = 0.0031949 k( 261) = ( 0.5914044 0.5914044 0.3171911), wk = 0.0031949 k( 262) = ( 0.5874303 0.5874303 0.3251393), wk = 0.0031949 k( 263) = ( 0.5834562 0.5834562 0.3330875), wk = 0.0031949 k( 264) = ( 0.5794821 0.5794821 0.3410357), wk = 0.0031949 k( 265) = ( 0.5755080 0.5755080 0.3489839), wk = 0.0031949 k( 266) = ( 0.5715339 0.5715339 0.3569322), wk = 0.0031949 k( 267) = ( 0.5675598 0.5675598 0.3648804), wk = 0.0031949 k( 268) = ( 0.5635857 0.5635857 0.3728286), wk = 0.0031949 k( 269) = ( 0.5596116 0.5596116 0.3807768), wk = 0.0031949 k( 270) = ( 0.5556375 0.5556375 0.3887250), wk = 0.0031949 k( 271) = ( 0.5516634 0.5516634 0.3966732), wk = 0.0031949 k( 272) = ( 0.5476893 0.5476893 0.4046214), wk = 0.0031949 k( 273) = ( 0.5437152 0.5437152 0.4125697), wk = 0.0031949 k( 274) = ( 0.5397411 0.5397411 0.4205179), wk = 0.0031949 k( 275) = ( 0.5357670 0.5357670 0.4284661), wk = 0.0031949 k( 276) = ( 0.5317928 0.5317928 0.4364143), wk = 0.0031949 k( 277) = ( 0.5278188 0.5278188 0.4443625), wk = 0.0031949 k( 278) = ( 0.5238446 0.5238446 0.4523107), wk = 0.0031949 k( 279) = ( 0.5198705 0.5198705 0.4602589), wk = 0.0031949 k( 280) = ( 0.5158964 0.5158964 0.4682072), wk = 0.0031949 k( 281) = ( 0.5119223 0.5119223 0.4761554), wk = 0.0031949 k( 282) = ( 0.5079482 0.5079482 0.4841036), wk = 0.0031949 k( 283) = ( 0.5039741 0.5039741 0.4920518), wk = 0.0031949 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 285) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031949 k( 286) = ( 0.5093675 0.0131734 0.0131734), wk = 0.0031949 k( 287) = ( 0.5187351 0.0263467 0.0263467), wk = 0.0031949 k( 288) = ( 0.5281026 0.0395201 0.0395201), wk = 0.0031949 k( 289) = ( 0.5374701 0.0526935 0.0526935), wk = 0.0031949 k( 290) = ( 0.5468377 0.0658669 0.0658669), wk = 0.0031949 k( 291) = ( 0.5562052 0.0790402 0.0790403), wk = 0.0031949 k( 292) = ( 0.5655728 0.0922136 0.0922136), wk = 0.0031949 k( 293) = ( 0.5749403 0.1053870 0.1053870), wk = 0.0031949 k( 294) = ( 0.5843078 0.1185604 0.1185604), wk = 0.0031949 k( 295) = ( 0.5936754 0.1317338 0.1317338), wk = 0.0031949 k( 296) = ( 0.6030429 0.1449071 0.1449071), wk = 0.0031949 k( 297) = ( 0.6124104 0.1580805 0.1580805), wk = 0.0031949 k( 298) = ( 0.6217780 0.1712539 0.1712539), wk = 0.0031949 k( 299) = ( 0.6311455 0.1844272 0.1844272), wk = 0.0031949 k( 300) = ( 0.6405131 0.1976006 0.1976006), wk = 0.0031949 k( 301) = ( 0.6498806 0.2107740 0.2107740), wk = 0.0031949 k( 302) = ( 0.6592481 0.2239474 0.2239474), wk = 0.0031949 k( 303) = ( 0.6686157 0.2371207 0.2371207), wk = 0.0031949 k( 304) = ( 0.6779832 0.2502941 0.2502941), wk = 0.0031949 k( 305) = ( 0.6873507 0.2634675 0.2634675), wk = 0.0031949 k( 306) = ( 0.6967183 0.2766409 0.2766409), wk = 0.0031949 k( 307) = ( 0.7060858 0.2898142 0.2898142), wk = 0.0031949 k( 308) = ( 0.7154533 0.3029876 0.3029876), wk = 0.0031949 k( 309) = ( 0.7248209 0.3161610 0.3161610), wk = 0.0031949 k( 310) = ( 0.7341884 0.3293344 0.3293344), wk = 0.0031949 k( 311) = ( 0.7435559 0.3425077 0.3425077), wk = 0.0031949 k( 312) = ( 0.7529235 0.3556811 0.3556811), wk = 0.0031949 k( 313) = ( 0.7622910 0.3688545 0.3688545), wk = 0.0031949 Dense grid: 25325 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19185 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 140, 20) NL pseudopotentials 0.09 Mb ( 70, 80) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 705) G-vector shells 0.00 Mb ( 579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 140, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.05 Mb ( 80, 2, 20) The potential is recalculated from file : ./AlH3.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.5 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.8 secs Computing kpt #: 19 total cpu time spent up to now is 3.9 secs Computing kpt #: 20 total cpu time spent up to now is 4.0 secs Computing kpt #: 21 total cpu time spent up to now is 4.1 secs Computing kpt #: 22 total cpu time spent up to now is 4.2 secs Computing kpt #: 23 total cpu time spent up to now is 4.3 secs Computing kpt #: 24 total cpu time spent up to now is 4.5 secs Computing kpt #: 25 total cpu time spent up to now is 4.6 secs Computing kpt #: 26 total cpu time spent up to now is 4.7 secs Computing kpt #: 27 total cpu time spent up to now is 4.8 secs Computing kpt #: 28 total cpu time spent up to now is 4.9 secs Computing kpt #: 29 total cpu time spent up to now is 5.0 secs Computing kpt #: 30 total cpu time spent up to now is 5.1 secs Computing kpt #: 31 total cpu time spent up to now is 5.2 secs Computing kpt #: 32 total cpu time spent up to now is 5.3 secs Computing kpt #: 33 total cpu time spent up to now is 5.4 secs Computing kpt #: 34 total cpu time spent up to now is 5.5 secs Computing kpt #: 35 total cpu time spent up to now is 5.6 secs Computing kpt #: 36 total cpu time spent up to now is 5.7 secs Computing kpt #: 37 total cpu time spent up to now is 5.8 secs Computing kpt #: 38 total cpu time spent up to now is 5.9 secs Computing kpt #: 39 total cpu time spent up to now is 6.0 secs Computing kpt #: 40 total cpu time spent up to now is 6.1 secs Computing kpt #: 41 total cpu time spent up to now is 6.3 secs Computing kpt #: 42 total cpu time spent up to now is 6.4 secs Computing kpt #: 43 total cpu time spent up to now is 6.5 secs Computing kpt #: 44 total cpu time spent up to now is 6.6 secs Computing kpt #: 45 total cpu time spent up to now is 6.7 secs Computing kpt #: 46 total cpu time spent up to now is 6.8 secs Computing kpt #: 47 total cpu time spent up to now is 6.9 secs Computing kpt #: 48 total cpu time spent up to now is 7.0 secs Computing kpt #: 49 total cpu time spent up to now is 7.1 secs Computing kpt #: 50 total cpu time spent up to now is 7.3 secs Computing kpt #: 51 total cpu time spent up to now is 7.4 secs Computing kpt #: 52 total cpu time spent up to now is 7.5 secs Computing kpt #: 53 total cpu time spent up to now is 7.6 secs Computing kpt #: 54 total cpu time spent up to now is 7.7 secs Computing kpt #: 55 total cpu time spent up to now is 7.8 secs Computing kpt #: 56 total cpu time spent up to now is 7.9 secs Computing kpt #: 57 total cpu time spent up to now is 8.0 secs Computing kpt #: 58 total cpu time spent up to now is 8.2 secs Computing kpt #: 59 total cpu time spent up to now is 8.3 secs Computing kpt #: 60 total cpu time spent up to now is 8.4 secs Computing kpt #: 61 total cpu time spent up to now is 8.5 secs Computing kpt #: 62 total cpu time spent up to now is 8.6 secs Computing kpt #: 63 total cpu time spent up to now is 8.8 secs Computing kpt #: 64 total cpu time spent up to now is 8.9 secs Computing kpt #: 65 total cpu time spent up to now is 9.0 secs Computing kpt #: 66 total cpu time spent up to now is 9.1 secs Computing kpt #: 67 total cpu time spent up to now is 9.2 secs Computing kpt #: 68 total cpu time spent up to now is 9.4 secs Computing kpt #: 69 total cpu time spent up to now is 9.5 secs Computing kpt #: 70 total cpu time spent up to now is 9.6 secs Computing kpt #: 71 total cpu time spent up to now is 9.7 secs Computing kpt #: 72 total cpu time spent up to now is 9.8 secs Computing kpt #: 73 total cpu time spent up to now is 10.0 secs Computing kpt #: 74 total cpu time spent up to now is 10.1 secs Computing kpt #: 75 total cpu time spent up to now is 10.2 secs Computing kpt #: 76 total cpu time spent up to now is 10.4 secs Computing kpt #: 77 total cpu time spent up to now is 10.5 secs Computing kpt #: 78 total cpu time spent up to now is 10.6 secs Computing kpt #: 79 total cpu time spent up to now is 10.7 secs Computing kpt #: 80 total cpu time spent up to now is 10.9 secs Computing kpt #: 81 total cpu time spent up to now is 11.0 secs Computing kpt #: 82 total cpu time spent up to now is 11.2 secs Computing kpt #: 83 total cpu time spent up to now is 11.3 secs Computing kpt #: 84 total cpu time spent up to now is 11.4 secs Computing kpt #: 85 total cpu time spent up to now is 11.5 secs Computing kpt #: 86 total cpu time spent up to now is 11.7 secs Computing kpt #: 87 total cpu time spent up to now is 11.8 secs Computing kpt #: 88 total cpu time spent up to now is 11.9 secs Computing kpt #: 89 total cpu time spent up to now is 12.1 secs Computing kpt #: 90 total cpu time spent up to now is 12.2 secs Computing kpt #: 91 total cpu time spent up to now is 12.3 secs Computing kpt #: 92 total cpu time spent up to now is 12.4 secs Computing kpt #: 93 total cpu time spent up to now is 12.6 secs Computing kpt #: 94 total cpu time spent up to now is 12.7 secs Computing kpt #: 95 total cpu time spent up to now is 12.8 secs Computing kpt #: 96 total cpu time spent up to now is 12.9 secs Computing kpt #: 97 total cpu time spent up to now is 13.0 secs Computing kpt #: 98 total cpu time spent up to now is 13.2 secs Computing kpt #: 99 total cpu time spent up to now is 13.3 secs Computing kpt #: 100 total cpu time spent up to now is 13.4 secs Computing kpt #: 101 total cpu time spent up to now is 13.5 secs Computing kpt #: 102 total cpu time spent up to now is 13.7 secs Computing kpt #: 103 total cpu time spent up to now is 13.8 secs Computing kpt #: 104 total cpu time spent up to now is 13.9 secs Computing kpt #: 105 total cpu time spent up to now is 14.0 secs Computing kpt #: 106 total cpu time spent up to now is 14.2 secs Computing kpt #: 107 total cpu time spent up to now is 14.3 secs Computing kpt #: 108 total cpu time spent up to now is 14.4 secs Computing kpt #: 109 total cpu time spent up to now is 14.5 secs Computing kpt #: 110 total cpu time spent up to now is 14.6 secs Computing kpt #: 111 total cpu time spent up to now is 14.8 secs Computing kpt #: 112 total cpu time spent up to now is 14.9 secs Computing kpt #: 113 total cpu time spent up to now is 15.0 secs Computing kpt #: 114 total cpu time spent up to now is 15.1 secs Computing kpt #: 115 total cpu time spent up to now is 15.3 secs Computing kpt #: 116 total cpu time spent up to now is 15.4 secs Computing kpt #: 117 total cpu time spent up to now is 15.5 secs Computing kpt #: 118 total cpu time spent up to now is 15.7 secs Computing kpt #: 119 total cpu time spent up to now is 15.9 secs Computing kpt #: 120 total cpu time spent up to now is 16.0 secs Computing kpt #: 121 total cpu time spent up to now is 16.1 secs Computing kpt #: 122 total cpu time spent up to now is 16.2 secs Computing kpt #: 123 total cpu time spent up to now is 16.3 secs Computing kpt #: 124 total cpu time spent up to now is 16.4 secs Computing kpt #: 125 total cpu time spent up to now is 16.5 secs Computing kpt #: 126 total cpu time spent up to now is 16.7 secs Computing kpt #: 127 total cpu time spent up to now is 16.8 secs Computing kpt #: 128 total cpu time spent up to now is 16.9 secs Computing kpt #: 129 total cpu time spent up to now is 17.0 secs Computing kpt #: 130 total cpu time spent up to now is 17.1 secs Computing kpt #: 131 total cpu time spent up to now is 17.2 secs Computing kpt #: 132 total cpu time spent up to now is 17.3 secs Computing kpt #: 133 total cpu time spent up to now is 17.4 secs Computing kpt #: 134 total cpu time spent up to now is 17.6 secs Computing kpt #: 135 total cpu time spent up to now is 17.7 secs Computing kpt #: 136 total cpu time spent up to now is 17.8 secs Computing kpt #: 137 total cpu time spent up to now is 17.9 secs Computing kpt #: 138 total cpu time spent up to now is 18.0 secs Computing kpt #: 139 total cpu time spent up to now is 18.1 secs Computing kpt #: 140 total cpu time spent up to now is 18.3 secs Computing kpt #: 141 total cpu time spent up to now is 18.4 secs Computing kpt #: 142 total cpu time spent up to now is 18.5 secs Computing kpt #: 143 total cpu time spent up to now is 18.6 secs Computing kpt #: 144 total cpu time spent up to now is 18.8 secs Computing kpt #: 145 total cpu time spent up to now is 18.9 secs Computing kpt #: 146 total cpu time spent up to now is 19.0 secs Computing kpt #: 147 total cpu time spent up to now is 19.2 secs Computing kpt #: 148 total cpu time spent up to now is 19.3 secs Computing kpt #: 149 total cpu time spent up to now is 19.4 secs Computing kpt #: 150 total cpu time spent up to now is 19.6 secs Computing kpt #: 151 total cpu time spent up to now is 19.7 secs Computing kpt #: 152 total cpu time spent up to now is 19.8 secs Computing kpt #: 153 total cpu time spent up to now is 19.9 secs Computing kpt #: 154 total cpu time spent up to now is 20.1 secs Computing kpt #: 155 total cpu time spent up to now is 20.2 secs Computing kpt #: 156 total cpu time spent up to now is 20.3 secs Computing kpt #: 157 total cpu time spent up to now is 20.4 secs Computing kpt #: 158 total cpu time spent up to now is 20.5 secs Computing kpt #: 159 total cpu time spent up to now is 20.6 secs Computing kpt #: 160 total cpu time spent up to now is 20.8 secs Computing kpt #: 161 total cpu time spent up to now is 20.9 secs Computing kpt #: 162 total cpu time spent up to now is 21.0 secs Computing kpt #: 163 total cpu time spent up to now is 21.1 secs Computing kpt #: 164 total cpu time spent up to now is 21.2 secs Computing kpt #: 165 total cpu time spent up to now is 21.3 secs Computing kpt #: 166 total cpu time spent up to now is 21.5 secs Computing kpt #: 167 total cpu time spent up to now is 21.6 secs Computing kpt #: 168 total cpu time spent up to now is 21.7 secs Computing kpt #: 169 total cpu time spent up to now is 21.9 secs Computing kpt #: 170 total cpu time spent up to now is 22.0 secs Computing kpt #: 171 total cpu time spent up to now is 22.1 secs Computing kpt #: 172 total cpu time spent up to now is 22.2 secs Computing kpt #: 173 total cpu time spent up to now is 22.3 secs Computing kpt #: 174 total cpu time spent up to now is 22.5 secs Computing kpt #: 175 total cpu time spent up to now is 22.6 secs Computing kpt #: 176 total cpu time spent up to now is 22.7 secs Computing kpt #: 177 total cpu time spent up to now is 22.8 secs Computing kpt #: 178 total cpu time spent up to now is 22.9 secs Computing kpt #: 179 total cpu time spent up to now is 23.0 secs Computing kpt #: 180 total cpu time spent up to now is 23.2 secs Computing kpt #: 181 total cpu time spent up to now is 23.3 secs Computing kpt #: 182 total cpu time spent up to now is 23.4 secs Computing kpt #: 183 total cpu time spent up to now is 23.5 secs Computing kpt #: 184 total cpu time spent up to now is 23.6 secs Computing kpt #: 185 total cpu time spent up to now is 23.7 secs Computing kpt #: 186 total cpu time spent up to now is 23.9 secs Computing kpt #: 187 total cpu time spent up to now is 24.0 secs Computing kpt #: 188 total cpu time spent up to now is 24.1 secs Computing kpt #: 189 total cpu time spent up to now is 24.2 secs Computing kpt #: 190 total cpu time spent up to now is 24.3 secs Computing kpt #: 191 total cpu time spent up to now is 24.4 secs Computing kpt #: 192 total cpu time spent up to now is 24.6 secs Computing kpt #: 193 total cpu time spent up to now is 24.7 secs Computing kpt #: 194 total cpu time spent up to now is 24.8 secs Computing kpt #: 195 total cpu time spent up to now is 24.9 secs Computing kpt #: 196 total cpu time spent up to now is 25.0 secs Computing kpt #: 197 total cpu time spent up to now is 25.1 secs Computing kpt #: 198 total cpu time spent up to now is 25.2 secs Computing kpt #: 199 total cpu time spent up to now is 25.4 secs Computing kpt #: 200 total cpu time spent up to now is 25.5 secs Computing kpt #: 201 total cpu time spent up to now is 25.6 secs Computing kpt #: 202 total cpu time spent up to now is 25.8 secs Computing kpt #: 203 total cpu time spent up to now is 25.9 secs Computing kpt #: 204 total cpu time spent up to now is 26.1 secs Computing kpt #: 205 total cpu time spent up to now is 26.2 secs Computing kpt #: 206 total cpu time spent up to now is 26.3 secs Computing kpt #: 207 total cpu time spent up to now is 26.5 secs Computing kpt #: 208 total cpu time spent up to now is 26.6 secs Computing kpt #: 209 total cpu time spent up to now is 26.7 secs Computing kpt #: 210 total cpu time spent up to now is 26.9 secs Computing kpt #: 211 total cpu time spent up to now is 27.0 secs Computing kpt #: 212 total cpu time spent up to now is 27.1 secs Computing kpt #: 213 total cpu time spent up to now is 27.2 secs Computing kpt #: 214 total cpu time spent up to now is 27.4 secs Computing kpt #: 215 total cpu time spent up to now is 27.5 secs Computing kpt #: 216 total cpu time spent up to now is 27.6 secs Computing kpt #: 217 total cpu time spent up to now is 27.7 secs Computing kpt #: 218 total cpu time spent up to now is 27.9 secs Computing kpt #: 219 total cpu time spent up to now is 28.0 secs Computing kpt #: 220 total cpu time spent up to now is 28.1 secs Computing kpt #: 221 total cpu time spent up to now is 28.2 secs Computing kpt #: 222 total cpu time spent up to now is 28.4 secs Computing kpt #: 223 total cpu time spent up to now is 28.5 secs Computing kpt #: 224 total cpu time spent up to now is 28.6 secs Computing kpt #: 225 total cpu time spent up to now is 28.7 secs Computing kpt #: 226 total cpu time spent up to now is 28.8 secs Computing kpt #: 227 total cpu time spent up to now is 28.9 secs Computing kpt #: 228 total cpu time spent up to now is 29.1 secs Computing kpt #: 229 total cpu time spent up to now is 29.2 secs Computing kpt #: 230 total cpu time spent up to now is 29.3 secs Computing kpt #: 231 total cpu time spent up to now is 29.4 secs Computing kpt #: 232 total cpu time spent up to now is 29.5 secs Computing kpt #: 233 total cpu time spent up to now is 29.6 secs Computing kpt #: 234 total cpu time spent up to now is 29.7 secs Computing kpt #: 235 total cpu time spent up to now is 29.8 secs Computing kpt #: 236 total cpu time spent up to now is 30.0 secs Computing kpt #: 237 total cpu time spent up to now is 30.1 secs Computing kpt #: 238 total cpu time spent up to now is 30.2 secs Computing kpt #: 239 total cpu time spent up to now is 30.3 secs Computing kpt #: 240 total cpu time spent up to now is 30.4 secs Computing kpt #: 241 total cpu time spent up to now is 30.5 secs Computing kpt #: 242 total cpu time spent up to now is 30.6 secs Computing kpt #: 243 total cpu time spent up to now is 30.8 secs Computing kpt #: 244 total cpu time spent up to now is 30.9 secs Computing kpt #: 245 total cpu time spent up to now is 31.0 secs Computing kpt #: 246 total cpu time spent up to now is 31.1 secs Computing kpt #: 247 total cpu time spent up to now is 31.2 secs Computing kpt #: 248 total cpu time spent up to now is 31.3 secs Computing kpt #: 249 total cpu time spent up to now is 31.5 secs Computing kpt #: 250 total cpu time spent up to now is 31.6 secs Computing kpt #: 251 total cpu time spent up to now is 31.7 secs Computing kpt #: 252 total cpu time spent up to now is 32.9 secs Computing kpt #: 253 total cpu time spent up to now is 33.0 secs Computing kpt #: 254 total cpu time spent up to now is 33.2 secs Computing kpt #: 255 total cpu time spent up to now is 33.3 secs Computing kpt #: 256 total cpu time spent up to now is 33.4 secs Computing kpt #: 257 total cpu time spent up to now is 33.6 secs Computing kpt #: 258 total cpu time spent up to now is 33.7 secs Computing kpt #: 259 total cpu time spent up to now is 33.9 secs Computing kpt #: 260 total cpu time spent up to now is 34.0 secs Computing kpt #: 261 total cpu time spent up to now is 34.1 secs Computing kpt #: 262 total cpu time spent up to now is 34.3 secs Computing kpt #: 263 total cpu time spent up to now is 34.4 secs Computing kpt #: 264 total cpu time spent up to now is 34.6 secs Computing kpt #: 265 total cpu time spent up to now is 34.7 secs Computing kpt #: 266 total cpu time spent up to now is 34.9 secs Computing kpt #: 267 total cpu time spent up to now is 35.0 secs Computing kpt #: 268 total cpu time spent up to now is 35.2 secs Computing kpt #: 269 total cpu time spent up to now is 35.3 secs Computing kpt #: 270 total cpu time spent up to now is 35.4 secs Computing kpt #: 271 total cpu time spent up to now is 35.5 secs Computing kpt #: 272 total cpu time spent up to now is 35.7 secs Computing kpt #: 273 total cpu time spent up to now is 35.8 secs Computing kpt #: 274 total cpu time spent up to now is 35.9 secs Computing kpt #: 275 total cpu time spent up to now is 36.0 secs Computing kpt #: 276 total cpu time spent up to now is 36.1 secs Computing kpt #: 277 total cpu time spent up to now is 36.3 secs Computing kpt #: 278 total cpu time spent up to now is 36.4 secs Computing kpt #: 279 total cpu time spent up to now is 36.5 secs Computing kpt #: 280 total cpu time spent up to now is 36.6 secs Computing kpt #: 281 total cpu time spent up to now is 36.8 secs Computing kpt #: 282 total cpu time spent up to now is 36.9 secs Computing kpt #: 283 total cpu time spent up to now is 37.0 secs Computing kpt #: 284 total cpu time spent up to now is 37.2 secs Computing kpt #: 285 total cpu time spent up to now is 37.3 secs Computing kpt #: 286 total cpu time spent up to now is 37.4 secs Computing kpt #: 287 total cpu time spent up to now is 37.5 secs Computing kpt #: 288 total cpu time spent up to now is 37.6 secs Computing kpt #: 289 total cpu time spent up to now is 37.7 secs Computing kpt #: 290 total cpu time spent up to now is 37.8 secs Computing kpt #: 291 total cpu time spent up to now is 38.0 secs Computing kpt #: 292 total cpu time spent up to now is 38.1 secs Computing kpt #: 293 total cpu time spent up to now is 38.2 secs Computing kpt #: 294 total cpu time spent up to now is 38.3 secs Computing kpt #: 295 total cpu time spent up to now is 38.5 secs Computing kpt #: 296 total cpu time spent up to now is 38.6 secs Computing kpt #: 297 total cpu time spent up to now is 38.8 secs Computing kpt #: 298 total cpu time spent up to now is 38.9 secs Computing kpt #: 299 total cpu time spent up to now is 39.0 secs Computing kpt #: 300 total cpu time spent up to now is 39.2 secs Computing kpt #: 301 total cpu time spent up to now is 39.3 secs Computing kpt #: 302 total cpu time spent up to now is 39.4 secs Computing kpt #: 303 total cpu time spent up to now is 39.5 secs Computing kpt #: 304 total cpu time spent up to now is 39.6 secs Computing kpt #: 305 total cpu time spent up to now is 39.7 secs Computing kpt #: 306 total cpu time spent up to now is 39.8 secs Computing kpt #: 307 total cpu time spent up to now is 40.0 secs Computing kpt #: 308 total cpu time spent up to now is 40.1 secs Computing kpt #: 309 total cpu time spent up to now is 40.2 secs Computing kpt #: 310 total cpu time spent up to now is 40.3 secs Computing kpt #: 311 total cpu time spent up to now is 40.4 secs Computing kpt #: 312 total cpu time spent up to now is 40.5 secs Computing kpt #: 313 total cpu time spent up to now is 40.7 secs ethr = 8.33E-08, avg # of iterations = 15.1 total cpu time spent up to now is 40.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2387 PWs) bands (ev): -7.5972 -7.5972 -1.3277 -1.3277 -0.7012 -0.7012 -0.6911 -0.6911 0.9945 0.9945 0.9945 0.9945 3.3666 3.3666 7.0614 7.0614 7.0800 7.0800 7.0814 7.0814 k = 0.0116-0.0077-0.0053 ( 2396 PWs) bands (ev): -7.5958 -7.5958 -1.3278 -1.3278 -0.7049 -0.7049 -0.6934 -0.6934 0.9926 0.9926 0.9936 0.9936 3.3708 3.3708 7.0374 7.0374 7.0700 7.0700 7.1174 7.1174 k = 0.0233-0.0154-0.0106 ( 2396 PWs) bands (ev): -7.5919 -7.5919 -1.3281 -1.3281 -0.7196 -0.7196 -0.6964 -0.6964 0.9872 0.9872 0.9911 0.9911 3.3832 3.3832 7.0065 7.0065 7.0630 7.0630 7.1614 7.1614 k = 0.0349-0.0231-0.0159 ( 2390 PWs) bands (ev): -7.5853 -7.5853 -1.3288 -1.3288 -0.7463 -0.7463 -0.6986 -0.6986 0.9782 0.9782 0.9869 0.9869 3.4036 3.4036 6.9795 6.9795 7.0521 7.0521 7.2092 7.2092 k = 0.0465-0.0308-0.0212 ( 2388 PWs) bands (ev): -7.5760 -7.5760 -1.3301 -1.3301 -0.7832 -0.7832 -0.7011 -0.7011 0.9657 0.9657 0.9810 0.9810 3.4315 3.4315 6.9568 6.9568 7.0371 7.0371 7.2599 7.2599 k = 0.0581-0.0385-0.0265 ( 2382 PWs) bands (ev): -7.5641 -7.5641 -1.3327 -1.3327 -0.8289 -0.8289 -0.7041 -0.7041 0.9496 0.9496 0.9734 0.9734 3.4665 3.4665 6.9382 6.9382 7.0182 7.0182 7.3126 7.3126 k = 0.0698-0.0462-0.0318 ( 2380 PWs) bands (ev): -7.5496 -7.5496 -1.3373 -1.3373 -0.8817 -0.8817 -0.7075 -0.7075 0.9302 0.9302 0.9640 0.9640 3.5077 3.5077 6.9235 6.9235 6.9955 6.9955 7.3662 7.3662 k = 0.0814-0.0538-0.0371 ( 2379 PWs) bands (ev): -7.5324 -7.5324 -1.3456 -1.3456 -0.9391 -0.9391 -0.7114 -0.7114 0.9075 0.9075 0.9528 0.9528 3.5546 3.5546 6.9124 6.9124 6.9692 6.9692 7.4199 7.4199 k = 0.0930-0.0615-0.0424 ( 2379 PWs) bands (ev): -7.5126 -7.5126 -1.3602 -1.3602 -0.9976 -0.9976 -0.7157 -0.7157 0.8816 0.8816 0.9397 0.9397 3.6062 3.6062 6.9042 6.9042 6.9394 6.9394 7.4730 7.4730 k = 0.1047-0.0692-0.0477 ( 2381 PWs) bands (ev): -7.4902 -7.4902 -1.3855 -1.3855 -1.0522 -1.0522 -0.7204 -0.7204 0.8527 0.8527 0.9247 0.9247 3.6619 3.6619 6.8956 6.8956 6.9091 6.9091 7.5252 7.5252 k = 0.1163-0.0769-0.0530 ( 2385 PWs) bands (ev): -7.4651 -7.4651 -1.4265 -1.4265 -1.0969 -1.0969 -0.7253 -0.7253 0.8212 0.8212 0.9078 0.9078 3.7208 3.7208 6.8644 6.8644 6.8998 6.8998 7.5088 7.5088 k = 0.1279-0.0846-0.0583 ( 2380 PWs) bands (ev): -7.4375 -7.4375 -1.4863 -1.4863 -1.1278 -1.1278 -0.7304 -0.7304 0.7871 0.7871 0.8891 0.8891 3.7821 3.7821 6.8226 6.8226 6.8995 6.8995 7.4717 7.4717 k = 0.1395-0.0923-0.0636 ( 2385 PWs) bands (ev): -7.4072 -7.4072 -1.5635 -1.5635 -1.1457 -1.1457 -0.7356 -0.7356 0.7508 0.7508 0.8683 0.8683 3.8450 3.8450 6.7762 6.7762 6.9021 6.9021 7.4431 7.4431 k = 0.1512-0.1000-0.0689 ( 2390 PWs) bands (ev): -7.3743 -7.3743 -1.6543 -1.6543 -1.1537 -1.1537 -0.7409 -0.7409 0.7124 0.7124 0.8455 0.8455 3.9089 3.9089 6.7257 6.7257 6.9073 6.9073 7.4232 7.4232 k = 0.1628-0.1077-0.0742 ( 2389 PWs) bands (ev): -7.3388 -7.3388 -1.7547 -1.7547 -1.1550 -1.1550 -0.7460 -0.7460 0.6723 0.6723 0.8208 0.8208 3.9731 3.9731 6.6715 6.6715 6.9152 6.9152 7.4122 7.4122 k = 0.1744-0.1154-0.0796 ( 2392 PWs) bands (ev): -7.3007 -7.3007 -1.8622 -1.8622 -1.1518 -1.1518 -0.7510 -0.7510 0.6306 0.6306 0.7941 0.7941 4.0370 4.0370 6.6141 6.6141 6.9261 6.9261 7.4098 7.4098 k = 0.1860-0.1231-0.0849 ( 2398 PWs) bands (ev): -7.2601 -7.2601 -1.9749 -1.9749 -1.1452 -1.1452 -0.7558 -0.7558 0.5877 0.5877 0.7655 0.7655 4.0999 4.0999 6.5542 6.5542 6.9405 6.9405 7.4156 7.4156 k = 0.1977-0.1308-0.0902 ( 2396 PWs) bands (ev): -7.2168 -7.2168 -2.0916 -2.0916 -1.1362 -1.1362 -0.7603 -0.7603 0.5438 0.5438 0.7351 0.7351 4.1613 4.1613 6.4924 6.4924 6.9587 6.9587 7.4294 7.4294 k = 0.2093-0.1385-0.0955 ( 2397 PWs) bands (ev): -7.1710 -7.1710 -2.2113 -2.2113 -1.1252 -1.1252 -0.7643 -0.7643 0.4991 0.4991 0.7029 0.7029 4.2209 4.2209 6.4291 6.4291 6.9813 6.9813 7.4507 7.4507 k = 0.2209-0.1461-0.1008 ( 2395 PWs) bands (ev): -7.1226 -7.1226 -2.3334 -2.3334 -1.1124 -1.1124 -0.7678 -0.7678 0.4537 0.4537 0.6690 0.6690 4.2782 4.2782 6.3649 6.3649 7.0087 7.0087 7.4793 7.4793 k = 0.2326-0.1538-0.1061 ( 2397 PWs) bands (ev): -7.0717 -7.0717 -2.4574 -2.4574 -1.0982 -1.0982 -0.7708 -0.7708 0.4080 0.4080 0.6334 0.6334 4.3330 4.3330 6.3001 6.3001 7.0412 7.0412 7.5146 7.5146 k = 0.2442-0.1615-0.1114 ( 2391 PWs) bands (ev): -7.0182 -7.0182 -2.5827 -2.5827 -1.0826 -1.0826 -0.7731 -0.7731 0.3621 0.3621 0.5964 0.5964 4.3849 4.3849 6.2353 6.2353 7.0793 7.0793 7.5564 7.5564 k = 0.2558-0.1692-0.1167 ( 2389 PWs) bands (ev): -6.9622 -6.9622 -2.7090 -2.7090 -1.0656 -1.0656 -0.7748 -0.7748 0.3163 0.3163 0.5580 0.5580 4.4339 4.4339 6.1705 6.1705 7.1231 7.1231 7.6042 7.6042 k = 0.2674-0.1769-0.1220 ( 2388 PWs) bands (ev): -6.9037 -6.9037 -2.8360 -2.8360 -1.0475 -1.0475 -0.7756 -0.7756 0.2705 0.2705 0.5183 0.5183 4.4800 4.4800 6.1063 6.1063 7.1727 7.1727 7.6578 7.6578 k = 0.2791-0.1846-0.1273 ( 2390 PWs) bands (ev): -6.8427 -6.8427 -2.9634 -2.9634 -1.0282 -1.0282 -0.7757 -0.7757 0.2251 0.2251 0.4775 0.4775 4.5231 4.5231 6.0427 6.0427 7.2283 7.2283 7.7168 7.7168 k = 0.2907-0.1923-0.1326 ( 2390 PWs) bands (ev): -6.7793 -6.7793 -3.0910 -3.0910 -1.0078 -1.0078 -0.7749 -0.7749 0.1801 0.1801 0.4357 0.4357 4.5634 4.5634 5.9799 5.9799 7.2897 7.2897 7.7808 7.7808 k = 0.3023-0.2000-0.1379 ( 2398 PWs) bands (ev): -6.7133 -6.7133 -3.2185 -3.2185 -0.9863 -0.9863 -0.7732 -0.7732 0.1359 0.1359 0.3930 0.3930 4.6010 4.6010 5.9181 5.9181 7.3567 7.3567 7.8492 7.8492 k = 0.3140-0.2077-0.1432 ( 2396 PWs) bands (ev): -6.6449 -6.6449 -3.3457 -3.3457 -0.9638 -0.9638 -0.7705 -0.7705 0.0923 0.0923 0.3496 0.3496 4.6362 4.6362 5.8576 5.8576 7.4292 7.4292 7.9218 7.9218 k = 0.3256-0.2154-0.1485 ( 2397 PWs) bands (ev): -6.5741 -6.5741 -3.4724 -3.4724 -0.9403 -0.9403 -0.7668 -0.7668 0.0497 0.0497 0.3057 0.3057 4.6693 4.6693 5.7983 5.7983 7.5068 7.5068 7.9978 7.9978 k = 0.3372-0.2231-0.1538 ( 2399 PWs) bands (ev): -6.5008 -6.5008 -3.5986 -3.5986 -0.9159 -0.9159 -0.7621 -0.7621 0.0081 0.0081 0.2613 0.2613 4.7004 4.7004 5.7403 5.7403 7.5891 7.5891 8.0768 8.0768 k = 0.3488-0.2308-0.1591 ( 2399 PWs) bands (ev): -6.4252 -6.4252 -3.7239 -3.7239 -0.8906 -0.8906 -0.7564 -0.7564 -0.0322 -0.0322 0.2167 0.2167 4.7301 4.7301 5.6839 5.6839 7.6757 7.6757 8.1580 8.1580 k = 0.3605-0.2384-0.1644 ( 2399 PWs) bands (ev): -6.3471 -6.3471 -3.8484 -3.8484 -0.8646 -0.8646 -0.7496 -0.7496 -0.0712 -0.0712 0.1720 0.1720 4.7585 4.7585 5.6290 5.6290 7.7659 7.7659 8.2407 8.2407 k = 0.3721-0.2461-0.1697 ( 2401 PWs) bands (ev): -6.2668 -6.2668 -3.9718 -3.9718 -0.8379 -0.8379 -0.7417 -0.7417 -0.1086 -0.1086 0.1274 0.1274 4.7860 4.7860 5.5757 5.5757 7.8592 7.8592 8.3238 8.3238 k = 0.3837-0.2538-0.1750 ( 2399 PWs) bands (ev): -6.1840 -6.1840 -4.0941 -4.0941 -0.8108 -0.8108 -0.7329 -0.7329 -0.1443 -0.1443 0.0830 0.0830 4.8128 4.8128 5.5241 5.5241 7.9549 7.9549 8.4062 8.4062 k = 0.3953-0.2615-0.1803 ( 2401 PWs) bands (ev): -6.0990 -6.0990 -4.2152 -4.2152 -0.7835 -0.7835 -0.7231 -0.7231 -0.1780 -0.1780 0.0389 0.0389 4.8394 4.8394 5.4742 5.4742 8.0521 8.0521 8.4864 8.4864 k = 0.4070-0.2692-0.1856 ( 2403 PWs) bands (ev): -6.0117 -6.0117 -4.3350 -4.3350 -0.7561 -0.7561 -0.7123 -0.7123 -0.2093 -0.2093 -0.0044 -0.0044 4.8659 4.8659 5.4260 5.4260 8.1500 8.1500 8.5630 8.5630 k = 0.4186-0.2769-0.1909 ( 2403 PWs) bands (ev): -5.9222 -5.9222 -4.4533 -4.4533 -0.7294 -0.7294 -0.7008 -0.7008 -0.2377 -0.2377 -0.0470 -0.0470 4.8926 4.8926 5.3795 5.3795 8.2475 8.2475 8.6338 8.6338 k = 0.4302-0.2846-0.1962 ( 2405 PWs) bands (ev): -5.8304 -5.8304 -4.5700 -4.5700 -0.7038 -0.7038 -0.6885 -0.6885 -0.2628 -0.2628 -0.0884 -0.0884 4.9198 4.9198 5.3348 5.3348 8.3434 8.3434 8.6967 8.6967 k = 0.4419-0.2923-0.2015 ( 2403 PWs) bands (ev): -5.7365 -5.7365 -4.6852 -4.6852 -0.6809 -0.6809 -0.6750 -0.6750 -0.2835 -0.2835 -0.1284 -0.1284 4.9476 4.9476 5.2918 5.2918 8.4360 8.4360 8.7491 8.7491 k = 0.4535-0.3000-0.2068 ( 2405 PWs) bands (ev): -5.6403 -5.6403 -4.7988 -4.7988 -0.6648 -0.6648 -0.6577 -0.6577 -0.2989 -0.2989 -0.1665 -0.1665 4.9762 4.9762 5.2505 5.2505 8.5236 8.5236 8.7885 8.7885 k = 0.4651-0.3077-0.2121 ( 2403 PWs) bands (ev): -5.5421 -5.5421 -4.9106 -4.9106 -0.6522 -0.6522 -0.6416 -0.6416 -0.3075 -0.3075 -0.2022 -0.2022 5.0058 5.0058 5.2109 5.2109 8.6042 8.6042 8.8126 8.8126 k = 0.4767-0.3154-0.2174 ( 2402 PWs) bands (ev): -5.4418 -5.4418 -5.0206 -5.0206 -0.6411 -0.6411 -0.6307 -0.6307 -0.3084 -0.3084 -0.2346 -0.2346 5.0365 5.0365 5.1730 5.1730 8.6754 8.6754 8.8195 8.8195 k = 0.4884-0.3231-0.2227 ( 2404 PWs) bands (ev): -5.3395 -5.3395 -5.1288 -5.1288 -0.6322 -0.6322 -0.6258 -0.6258 -0.3009 -0.3009 -0.2627 -0.2627 5.0685 5.0685 5.1366 5.1366 8.7348 8.7348 8.8085 8.8085 k = 0.5000-0.3307-0.2280 ( 2408 PWs) bands (ev): -5.2351 -5.2351 -5.2351 -5.2351 -0.6266 -0.6266 -0.6266 -0.6266 -0.2853 -0.2853 -0.2853 -0.2853 5.1018 5.1018 5.1018 5.1018 8.7798 8.7798 8.7798 8.7798 k = 0.5000-0.3307-0.2280 ( 2408 PWs) bands (ev): -5.2351 -5.2351 -5.2351 -5.2351 -0.6266 -0.6266 -0.6266 -0.6266 -0.2853 -0.2853 -0.2853 -0.2853 5.1018 5.1018 5.1018 5.1018 8.7798 8.7798 8.7798 8.7798 k = 0.5000-0.3224-0.2402 ( 2400 PWs) bands (ev): -5.2340 -5.2340 -5.2340 -5.2340 -0.6344 -0.6344 -0.6342 -0.6342 -0.2815 -0.2815 -0.2814 -0.2814 5.1080 5.1080 5.1080 5.1080 8.7789 8.7789 8.7791 8.7791 k = 0.5000-0.3140-0.2524 ( 2404 PWs) bands (ev): -5.2308 -5.2308 -5.2308 -5.2308 -0.6566 -0.6566 -0.6563 -0.6563 -0.2708 -0.2708 -0.2707 -0.2707 5.1264 5.1264 5.1265 5.1265 8.7762 8.7762 8.7766 8.7766 k = 0.5000-0.3056-0.2645 ( 2408 PWs) bands (ev): -5.2255 -5.2255 -5.2255 -5.2255 -0.6910 -0.6910 -0.6906 -0.6906 -0.2553 -0.2553 -0.2551 -0.2551 5.1569 5.1569 5.1570 5.1570 8.7716 8.7716 8.7723 8.7723 k = 0.5000-0.2972-0.2767 ( 2410 PWs) bands (ev): -5.2180 -5.2180 -5.2180 -5.2180 -0.7354 -0.7354 -0.7349 -0.7349 -0.2369 -0.2369 -0.2367 -0.2367 5.1991 5.1991 5.1992 5.1992 8.7650 8.7650 8.7660 8.7660 k = 0.5000-0.2888-0.2888 ( 2412 PWs) bands (ev): -5.2084 -5.2084 -5.2084 -5.2084 -0.7879 -0.7879 -0.7874 -0.7874 -0.2170 -0.2170 -0.2168 -0.2168 5.2525 5.2525 5.2526 5.2526 8.7562 8.7562 8.7574 8.7574 k = 0.5000-0.2804-0.3010 ( 2410 PWs) bands (ev): -5.1967 -5.1967 -5.1966 -5.1966 -0.8472 -0.8472 -0.8466 -0.8466 -0.1965 -0.1965 -0.1963 -0.1963 5.3165 5.3165 5.3167 5.3167 8.7448 8.7448 8.7464 8.7464 k = 0.5000-0.2721-0.3132 ( 2414 PWs) bands (ev): -5.1829 -5.1829 -5.1829 -5.1829 -0.9123 -0.9123 -0.9117 -0.9117 -0.1759 -0.1759 -0.1758 -0.1758 5.3906 5.3906 5.3908 5.3908 8.7307 8.7307 8.7325 8.7325 k = 0.5000-0.2637-0.3253 ( 2416 PWs) bands (ev): -5.1671 -5.1671 -5.1670 -5.1670 -0.9824 -0.9824 -0.9818 -0.9818 -0.1553 -0.1553 -0.1553 -0.1553 5.4738 5.4738 5.4741 5.4741 8.7134 8.7134 8.7156 8.7156 k = 0.5000-0.2553-0.3375 ( 2410 PWs) bands (ev): -5.1492 -5.1492 -5.1492 -5.1492 -1.0568 -1.0568 -1.0562 -1.0562 -0.1349 -0.1349 -0.1349 -0.1349 5.5655 5.5655 5.5658 5.5658 8.6928 8.6928 8.6953 8.6953 k = 0.5000-0.2469-0.3496 ( 2408 PWs) bands (ev): -5.1294 -5.1294 -5.1293 -5.1293 -1.1350 -1.1350 -1.1344 -1.1344 -0.1147 -0.1147 -0.1146 -0.1146 5.6648 5.6648 5.6651 5.6651 8.6688 8.6688 8.6716 8.6716 k = 0.5000-0.2385-0.3618 ( 2406 PWs) bands (ev): -5.1076 -5.1076 -5.1076 -5.1076 -1.2164 -1.2164 -1.2158 -1.2158 -0.0945 -0.0945 -0.0943 -0.0943 5.7707 5.7707 5.7711 5.7711 8.6413 8.6413 8.6445 8.6445 k = 0.5000-0.2302-0.3739 ( 2406 PWs) bands (ev): -5.0840 -5.0840 -5.0839 -5.0839 -1.3004 -1.3004 -1.2999 -1.2999 -0.0744 -0.0744 -0.0741 -0.0741 5.8824 5.8824 5.8829 5.8829 8.6105 8.6105 8.6141 8.6141 k = 0.5000-0.2218-0.3861 ( 2404 PWs) bands (ev): -5.0586 -5.0586 -5.0585 -5.0585 -1.3867 -1.3867 -1.3862 -1.3862 -0.0542 -0.0542 -0.0538 -0.0538 5.9989 5.9989 5.9994 5.9994 8.5770 8.5770 8.5809 8.5809 k = 0.5000-0.2134-0.3983 ( 2402 PWs) bands (ev): -5.0314 -5.0314 -5.0313 -5.0313 -1.4746 -1.4746 -1.4741 -1.4741 -0.0339 -0.0339 -0.0335 -0.0335 6.1190 6.1190 6.1195 6.1195 8.5412 8.5412 8.5455 8.5455 k = 0.5000-0.2050-0.4104 ( 2400 PWs) bands (ev): -5.0025 -5.0025 -5.0024 -5.0024 -1.5638 -1.5638 -1.5633 -1.5633 -0.0135 -0.0135 -0.0130 -0.0130 6.2415 6.2415 6.2421 6.2421 8.5043 8.5043 8.5089 8.5089 k = 0.5000-0.1966-0.4226 ( 2404 PWs) bands (ev): -4.9721 -4.9721 -4.9720 -4.9720 -1.6537 -1.6537 -1.6532 -1.6532 0.0071 0.0071 0.0077 0.0077 6.3651 6.3651 6.3658 6.3658 8.4674 8.4674 8.4723 8.4723 k = 0.5000-0.1882-0.4347 ( 2404 PWs) bands (ev): -4.9402 -4.9402 -4.9401 -4.9401 -1.7440 -1.7440 -1.7435 -1.7435 0.0279 0.0279 0.0286 0.0286 6.4882 6.4882 6.4889 6.4889 8.4321 8.4321 8.4373 8.4373 k = 0.5000-0.1799-0.4469 ( 2404 PWs) bands (ev): -4.9070 -4.9070 -4.9069 -4.9069 -1.8341 -1.8341 -1.8337 -1.8337 0.0489 0.0489 0.0496 0.0496 6.6088 6.6088 6.6097 6.6097 8.4003 8.4003 8.4058 8.4058 k = 0.5000-0.1715-0.4590 ( 2408 PWs) bands (ev): -4.8727 -4.8727 -4.8726 -4.8726 -1.9238 -1.9238 -1.9233 -1.9233 0.0700 0.0700 0.0708 0.0708 6.7248 6.7248 6.7257 6.7257 8.3744 8.3744 8.3802 8.3802 k = 0.5000-0.1631-0.4712 ( 2410 PWs) bands (ev): -4.8374 -4.8374 -4.8373 -4.8373 -2.0124 -2.0124 -2.0120 -2.0120 0.0913 0.0913 0.0922 0.0922 6.8334 6.8334 6.8343 6.8343 8.3571 8.3571 8.3630 8.3630 k = 0.5000-0.1547-0.4834 ( 2410 PWs) bands (ev): -4.8013 -4.8013 -4.8012 -4.8012 -2.0997 -2.0997 -2.0992 -2.0992 0.1128 0.1128 0.1137 0.1137 6.9315 6.9315 6.9324 6.9324 8.3516 8.3516 8.3576 8.3576 k = 0.5000-0.1463-0.4955 ( 2406 PWs) bands (ev): -4.7647 -4.7647 -4.7646 -4.7646 -2.1851 -2.1851 -2.1846 -2.1846 0.1343 0.1343 0.1354 0.1354 7.0160 7.0160 7.0167 7.0167 8.3612 8.3612 8.3671 8.3671 k = 0.5000-0.1379-0.5077 ( 2404 PWs) bands (ev): -4.7280 -4.7280 -4.7278 -4.7278 -2.2681 -2.2681 -2.2676 -2.2676 0.1559 0.1559 0.1570 0.1570 7.0840 7.0840 7.0845 7.0845 8.3885 8.3885 8.3943 8.3943 k = 0.5000-0.1296-0.5198 ( 2404 PWs) bands (ev): -4.6914 -4.6914 -4.6913 -4.6913 -2.3482 -2.3482 -2.3477 -2.3477 0.1774 0.1774 0.1786 0.1786 7.1339 7.1339 7.1340 7.1340 8.4351 8.4351 8.4405 8.4405 k = 0.5000-0.1212-0.5320 ( 2404 PWs) bands (ev): -4.6554 -4.6554 -4.6552 -4.6552 -2.4248 -2.4248 -2.4244 -2.4244 0.1989 0.1989 0.2002 0.2002 7.1657 7.1657 7.1660 7.1660 8.5006 8.5006 8.5056 8.5056 k = 0.5000-0.1128-0.5441 ( 2408 PWs) bands (ev): -4.6204 -4.6204 -4.6203 -4.6203 -2.4974 -2.4974 -2.4970 -2.4970 0.2202 0.2202 0.2215 0.2215 7.1813 7.1813 7.1821 7.1821 8.5831 8.5831 8.5876 8.5876 k = 0.5000-0.1044-0.5563 ( 2410 PWs) bands (ev): -4.5871 -4.5871 -4.5870 -4.5870 -2.5653 -2.5653 -2.5648 -2.5648 0.2413 0.2413 0.2427 0.2427 7.1839 7.1839 7.1851 7.1851 8.6792 8.6792 8.6833 8.6833 k = 0.5000-0.0960-0.5685 ( 2410 PWs) bands (ev): -4.5562 -4.5562 -4.5560 -4.5560 -2.6276 -2.6276 -2.6272 -2.6272 0.2621 0.2621 0.2636 0.2636 7.1766 7.1766 7.1783 7.1783 8.7858 8.7858 8.7894 8.7894 k = 0.5000-0.0876-0.5806 ( 2406 PWs) bands (ev): -4.5282 -4.5282 -4.5280 -4.5280 -2.6836 -2.6836 -2.6832 -2.6832 0.2826 0.2826 0.2840 0.2840 7.1624 7.1624 7.1644 7.1644 8.8996 8.8996 8.9027 8.9027 k = 0.5000-0.0793-0.5928 ( 2402 PWs) bands (ev): -4.5040 -4.5040 -4.5039 -4.5039 -2.7324 -2.7324 -2.7320 -2.7320 0.3025 0.3025 0.3041 0.3041 7.1437 7.1437 7.1460 7.1460 9.0180 9.0180 9.0207 9.0207 k = 0.5000-0.0709-0.6049 ( 2402 PWs) bands (ev): -4.4844 -4.4844 -4.4843 -4.4843 -2.7732 -2.7732 -2.7727 -2.7727 0.3219 0.3219 0.3235 0.3235 7.1224 7.1224 7.1250 7.1250 9.1389 9.1389 9.1412 9.1412 k = 0.5000-0.0625-0.6171 ( 2404 PWs) bands (ev): -4.4702 -4.4702 -4.4701 -4.4701 -2.8051 -2.8051 -2.8047 -2.8047 0.3407 0.3407 0.3423 0.3423 7.0999 7.0999 7.1027 7.1027 9.2606 9.2606 9.2624 9.2624 k = 0.5000-0.0541-0.6292 ( 2400 PWs) bands (ev): -4.4620 -4.4620 -4.4619 -4.4619 -2.8274 -2.8274 -2.8270 -2.8270 0.3587 0.3587 0.3604 0.3604 7.0773 7.0773 7.0803 7.0803 9.3812 9.3812 9.3827 9.3827 k = 0.5000-0.0457-0.6414 ( 2402 PWs) bands (ev): -4.4604 -4.4604 -4.4603 -4.4603 -2.8397 -2.8397 -2.8392 -2.8392 0.3760 0.3760 0.3777 0.3777 7.0555 7.0555 7.0586 7.0586 9.4986 9.4986 9.4995 9.4995 k = 0.7623 0.0952-0.2708 ( 2402 PWs) bands (ev): -4.4604 -4.4604 -4.4603 -4.4603 -2.8397 -2.8397 -2.8392 -2.8392 0.3760 0.3760 0.3777 0.3777 7.0555 7.0555 7.0586 7.0586 9.4986 9.4986 9.4995 9.4995 k = 0.7554 0.0998-0.2588 ( 2398 PWs) bands (ev): -4.4654 -4.4654 -4.4653 -4.4653 -2.8416 -2.8416 -2.8412 -2.8412 0.3921 0.3921 0.3939 0.3939 7.0352 7.0352 7.0384 7.0384 9.6045 9.6045 9.6048 9.6048 k = 0.7485 0.1044-0.2468 ( 2396 PWs) bands (ev): -4.4769 -4.4769 -4.4768 -4.4768 -2.8335 -2.8335 -2.8331 -2.8331 0.4074 0.4074 0.4091 0.4091 7.0167 7.0167 7.0200 7.0200 9.6586 9.6586 9.6594 9.6594 k = 0.7416 0.1089-0.2348 ( 2394 PWs) bands (ev): -4.4947 -4.4947 -4.4946 -4.4946 -2.8157 -2.8157 -2.8152 -2.8152 0.4215 0.4215 0.4233 0.4233 7.0001 7.0001 7.0034 7.0034 9.6040 9.6040 9.6071 9.6071 k = 0.7347 0.1135-0.2228 ( 2392 PWs) bands (ev): -4.5182 -4.5182 -4.5181 -4.5181 -2.7886 -2.7886 -2.7881 -2.7881 0.4346 0.4346 0.4364 0.4364 6.9857 6.9857 6.9890 6.9890 9.5178 9.5178 9.5218 9.5218 k = 0.7278 0.1181-0.2108 ( 2392 PWs) bands (ev): -4.5467 -4.5467 -4.5466 -4.5466 -2.7530 -2.7530 -2.7526 -2.7526 0.4465 0.4465 0.4483 0.4483 6.9734 6.9734 6.9767 6.9767 9.4264 9.4264 9.4308 9.4308 k = 0.7209 0.1226-0.1988 ( 2390 PWs) bands (ev): -4.5794 -4.5794 -4.5793 -4.5793 -2.7097 -2.7097 -2.7092 -2.7092 0.4572 0.4572 0.4590 0.4590 6.9634 6.9634 6.9666 6.9666 9.3340 9.3340 9.3387 9.3387 k = 0.7140 0.1272-0.1868 ( 2396 PWs) bands (ev): -4.6157 -4.6157 -4.6156 -4.6156 -2.6594 -2.6594 -2.6589 -2.6589 0.4666 0.4666 0.4684 0.4684 6.9553 6.9553 6.9585 6.9585 9.2421 9.2421 9.2470 9.2470 k = 0.7071 0.1318-0.1748 ( 2398 PWs) bands (ev): -4.6547 -4.6547 -4.6547 -4.6547 -2.6030 -2.6030 -2.6025 -2.6025 0.4746 0.4746 0.4764 0.4764 6.9490 6.9490 6.9521 6.9521 9.1514 9.1514 9.1564 9.1564 k = 0.7002 0.1363-0.1628 ( 2402 PWs) bands (ev): -4.6958 -4.6958 -4.6958 -4.6958 -2.5411 -2.5411 -2.5406 -2.5406 0.4812 0.4812 0.4830 0.4830 6.9442 6.9442 6.9472 6.9472 9.0625 9.0625 9.0678 9.0678 k = 0.6933 0.1409-0.1508 ( 2392 PWs) bands (ev): -4.7384 -4.7384 -4.7383 -4.7383 -2.4744 -2.4744 -2.4739 -2.4739 0.4864 0.4864 0.4881 0.4881 6.9404 6.9404 6.9432 6.9432 8.9762 8.9762 8.9817 8.9817 k = 0.6864 0.1455-0.1388 ( 2392 PWs) bands (ev): -4.7819 -4.7819 -4.7818 -4.7818 -2.4035 -2.4035 -2.4030 -2.4030 0.4900 0.4900 0.4917 0.4917 6.9370 6.9370 6.9397 6.9397 8.8932 8.8932 8.8989 8.8989 k = 0.6795 0.1500-0.1268 ( 2390 PWs) bands (ev): -4.8258 -4.8258 -4.8257 -4.8257 -2.3290 -2.3290 -2.3285 -2.3285 0.4921 0.4921 0.4938 0.4938 6.9333 6.9333 6.9358 6.9358 8.8144 8.8144 8.8203 8.8203 k = 0.6726 0.1546-0.1148 ( 2390 PWs) bands (ev): -4.8698 -4.8698 -4.8697 -4.8697 -2.2513 -2.2513 -2.2508 -2.2508 0.4926 0.4926 0.4943 0.4943 6.9284 6.9284 6.9307 6.9307 8.7408 8.7408 8.7468 8.7468 k = 0.6657 0.1592-0.1028 ( 2384 PWs) bands (ev): -4.9136 -4.9136 -4.9135 -4.9135 -2.1709 -2.1709 -2.1704 -2.1704 0.4915 0.4915 0.4931 0.4931 6.9215 6.9215 6.9234 6.9234 8.6734 8.6734 8.6796 8.6796 k = 0.6588 0.1637-0.0908 ( 2386 PWs) bands (ev): -4.9567 -4.9567 -4.9567 -4.9567 -2.0881 -2.0881 -2.0876 -2.0876 0.4886 0.4886 0.4902 0.4902 6.9113 6.9113 6.9130 6.9130 8.6135 8.6135 8.6199 8.6199 k = 0.6519 0.1683-0.0788 ( 2386 PWs) bands (ev): -4.9991 -4.9991 -4.9990 -4.9990 -2.0033 -2.0033 -2.0028 -2.0028 0.4841 0.4841 0.4856 0.4856 6.8968 6.8968 6.8983 6.8983 8.5622 8.5622 8.5688 8.5688 k = 0.6450 0.1729-0.0668 ( 2386 PWs) bands (ev): -5.0405 -5.0405 -5.0404 -5.0404 -1.9167 -1.9167 -1.9163 -1.9163 0.4778 0.4778 0.4792 0.4792 6.8771 6.8771 6.8784 6.8784 8.5208 8.5208 8.5276 8.5276 k = 0.6380 0.1774-0.0547 ( 2384 PWs) bands (ev): -5.0807 -5.0807 -5.0806 -5.0806 -1.8288 -1.8288 -1.8284 -1.8284 0.4697 0.4697 0.4711 0.4711 6.8514 6.8514 6.8525 6.8525 8.4903 8.4903 8.4972 8.4972 k = 0.6311 0.1820-0.0427 ( 2378 PWs) bands (ev): -5.1195 -5.1195 -5.1194 -5.1194 -1.7398 -1.7398 -1.7394 -1.7394 0.4597 0.4597 0.4611 0.4611 6.8192 6.8192 6.8201 6.8201 8.4714 8.4714 8.4783 8.4783 k = 0.6242 0.1866-0.0307 ( 2374 PWs) bands (ev): -5.1569 -5.1569 -5.1568 -5.1568 -1.6500 -1.6500 -1.6495 -1.6495 0.4479 0.4479 0.4492 0.4492 6.7805 6.7805 6.7812 6.7812 8.4643 8.4643 8.4712 8.4712 k = 0.6173 0.1911-0.0187 ( 2376 PWs) bands (ev): -5.1927 -5.1927 -5.1926 -5.1926 -1.5596 -1.5596 -1.5592 -1.5592 0.4341 0.4341 0.4353 0.4353 6.7354 6.7354 6.7360 6.7360 8.4690 8.4690 8.4758 8.4758 k = 0.6104 0.1957-0.0067 ( 2382 PWs) bands (ev): -5.2269 -5.2269 -5.2268 -5.2268 -1.4690 -1.4690 -1.4685 -1.4685 0.4182 0.4182 0.4194 0.4194 6.6849 6.6849 6.6853 6.6853 8.4851 8.4851 8.4918 8.4918 k = 0.6035 0.2003 0.0053 ( 2384 PWs) bands (ev): -5.2592 -5.2592 -5.2592 -5.2592 -1.3783 -1.3783 -1.3778 -1.3778 0.4003 0.4003 0.4014 0.4014 6.6298 6.6298 6.6302 6.6302 8.5117 8.5117 8.5182 8.5182 k = 0.5966 0.2048 0.0173 ( 2386 PWs) bands (ev): -5.2898 -5.2898 -5.2898 -5.2898 -1.2878 -1.2878 -1.2874 -1.2874 0.3802 0.3802 0.3812 0.3812 6.5714 6.5714 6.5717 6.5717 8.5480 8.5480 8.5543 8.5543 k = 0.5897 0.2094 0.0293 ( 2382 PWs) bands (ev): -5.3185 -5.3185 -5.3184 -5.3184 -1.1978 -1.1978 -1.1974 -1.1974 0.3579 0.3579 0.3588 0.3588 6.5108 6.5108 6.5111 6.5111 8.5930 8.5930 8.5991 8.5991 k = 0.5828 0.2140 0.0413 ( 2384 PWs) bands (ev): -5.3452 -5.3452 -5.3451 -5.3451 -1.1086 -1.1086 -1.1082 -1.1082 0.3332 0.3332 0.3340 0.3340 6.4494 6.4494 6.4497 6.4497 8.6456 8.6456 8.6514 8.6514 k = 0.5759 0.2185 0.0533 ( 2386 PWs) bands (ev): -5.3699 -5.3699 -5.3699 -5.3699 -1.0203 -1.0203 -1.0199 -1.0199 0.3061 0.3061 0.3069 0.3069 6.3884 6.3884 6.3887 6.3887 8.7048 8.7048 8.7104 8.7104 k = 0.5690 0.2231 0.0653 ( 2384 PWs) bands (ev): -5.3926 -5.3926 -5.3926 -5.3926 -0.9333 -0.9333 -0.9329 -0.9329 0.2764 0.2764 0.2771 0.2771 6.3288 6.3288 6.3291 6.3291 8.7697 8.7697 8.7750 8.7750 k = 0.5621 0.2277 0.0773 ( 2384 PWs) bands (ev): -5.4132 -5.4132 -5.4132 -5.4132 -0.8477 -0.8477 -0.8474 -0.8474 0.2442 0.2442 0.2448 0.2448 6.2718 6.2718 6.2720 6.2720 8.8394 8.8394 8.8442 8.8442 k = 0.5552 0.2322 0.0893 ( 2382 PWs) bands (ev): -5.4318 -5.4318 -5.4318 -5.4318 -0.7639 -0.7639 -0.7636 -0.7636 0.2091 0.2091 0.2097 0.2097 6.2182 6.2182 6.2184 6.2184 8.9127 8.9127 8.9172 8.9172 k = 0.5483 0.2368 0.1013 ( 2372 PWs) bands (ev): -5.4482 -5.4482 -5.4482 -5.4482 -0.6820 -0.6820 -0.6817 -0.6817 0.1713 0.1713 0.1717 0.1717 6.1689 6.1689 6.1691 6.1691 8.9890 8.9890 8.9930 8.9930 k = 0.5414 0.2414 0.1133 ( 2370 PWs) bands (ev): -5.4624 -5.4624 -5.4624 -5.4624 -0.6023 -0.6023 -0.6021 -0.6021 0.1304 0.1304 0.1308 0.1308 6.1247 6.1247 6.1249 6.1249 9.0671 9.0671 9.0707 9.0707 k = 0.5345 0.2459 0.1253 ( 2364 PWs) bands (ev): -5.4745 -5.4745 -5.4745 -5.4745 -0.5250 -0.5250 -0.5248 -0.5248 0.0866 0.0866 0.0869 0.0869 6.0861 6.0861 6.0863 6.0863 9.1463 9.1463 9.1493 9.1493 k = 0.5276 0.2505 0.1373 ( 2366 PWs) bands (ev): -5.4845 -5.4845 -5.4844 -5.4844 -0.4503 -0.4503 -0.4502 -0.4502 0.0396 0.0396 0.0399 0.0399 6.0538 6.0538 6.0539 6.0539 9.2254 9.2254 9.2279 9.2279 k = 0.5207 0.2551 0.1493 ( 2372 PWs) bands (ev): -5.4922 -5.4922 -5.4922 -5.4922 -0.3784 -0.3784 -0.3783 -0.3783 -0.0105 -0.0105 -0.0103 -0.0103 6.0282 6.0282 6.0283 6.0283 9.3036 9.3036 9.3055 9.3055 k = 0.5138 0.2596 0.1613 ( 2376 PWs) bands (ev): -5.4977 -5.4977 -5.4977 -5.4977 -0.3093 -0.3093 -0.3092 -0.3092 -0.0638 -0.0638 -0.0637 -0.0637 6.0097 6.0097 6.0097 6.0097 9.3799 9.3799 9.3812 9.3812 k = 0.5069 0.2642 0.1733 ( 2382 PWs) bands (ev): -5.5010 -5.5010 -5.5010 -5.5010 -0.2433 -0.2433 -0.2433 -0.2433 -0.1204 -0.1204 -0.1203 -0.1203 5.9984 5.9984 5.9985 5.9985 9.4535 9.4535 9.4541 9.4541 k = 0.5000 0.2687 0.1853 ( 2386 PWs) bands (ev): -5.5022 -5.5022 -5.5022 -5.5022 -0.1837 -0.1837 -0.1837 -0.1837 -0.1768 -0.1768 -0.1768 -0.1768 5.9947 5.9947 5.9947 5.9947 9.5208 9.5208 9.5208 9.5208 k = 0.5000 0.2687 0.1853 ( 2386 PWs) bands (ev): -5.5022 -5.5022 -5.5022 -5.5022 -0.1837 -0.1837 -0.1837 -0.1837 -0.1768 -0.1768 -0.1768 -0.1768 5.9947 5.9947 5.9947 5.9947 9.5208 9.5208 9.5208 9.5208 k = 0.4875 0.2620 0.1807 ( 2386 PWs) bands (ev): -5.6026 -5.6026 -5.3996 -5.3996 -0.2146 -0.2146 -0.2075 -0.2075 -0.1518 -0.1518 -0.1451 -0.1451 5.9456 5.9456 6.0448 6.0448 9.3943 9.3943 9.4003 9.4003 k = 0.4750 0.2553 0.1760 ( 2374 PWs) bands (ev): -5.7008 -5.7008 -5.2949 -5.2949 -0.2445 -0.2445 -0.2373 -0.2373 -0.1191 -0.1191 -0.1125 -0.1125 5.8974 5.8974 6.0961 6.0961 9.2679 9.2679 9.2742 9.2742 k = 0.4625 0.2486 0.1714 ( 2371 PWs) bands (ev): -5.7968 -5.7968 -5.1882 -5.1882 -0.2734 -0.2734 -0.2660 -0.2660 -0.0854 -0.0854 -0.0790 -0.0790 5.8500 5.8500 6.1486 6.1486 9.1423 9.1423 9.1488 9.1488 k = 0.4500 0.2419 0.1668 ( 2371 PWs) bands (ev): -5.8906 -5.8906 -5.0794 -5.0794 -0.3013 -0.3013 -0.2938 -0.2938 -0.0510 -0.0510 -0.0447 -0.0447 5.8032 5.8032 6.2024 6.2024 9.0180 9.0180 9.0248 9.0248 k = 0.4375 0.2352 0.1621 ( 2371 PWs) bands (ev): -5.9820 -5.9820 -4.9687 -4.9687 -0.3281 -0.3281 -0.3205 -0.3205 -0.0157 -0.0157 -0.0096 -0.0096 5.7569 5.7569 6.2575 6.2575 8.8956 8.8956 8.9026 8.9026 k = 0.4250 0.2284 0.1575 ( 2368 PWs) bands (ev): -6.0712 -6.0712 -4.8561 -4.8561 -0.3540 -0.3540 -0.3462 -0.3462 0.0203 0.0203 0.0262 0.0262 5.7108 5.7108 6.3140 6.3140 8.7754 8.7754 8.7827 8.7827 k = 0.4125 0.2217 0.1529 ( 2377 PWs) bands (ev): -6.1579 -6.1579 -4.7417 -4.7417 -0.3787 -0.3787 -0.3708 -0.3708 0.0570 0.0570 0.0627 0.0627 5.6648 5.6648 6.3719 6.3719 8.6578 8.6578 8.6653 8.6653 k = 0.4000 0.2150 0.1482 ( 2377 PWs) bands (ev): -6.2424 -6.2424 -4.6256 -4.6256 -0.4024 -0.4024 -0.3944 -0.3944 0.0942 0.0942 0.0998 0.0998 5.6185 5.6185 6.4312 6.4312 8.5430 8.5430 8.5507 8.5507 k = 0.3875 0.2083 0.1436 ( 2371 PWs) bands (ev): -6.3244 -6.3244 -4.5077 -4.5077 -0.4250 -0.4250 -0.4169 -0.4169 0.1320 0.1320 0.1374 0.1374 5.5716 5.5716 6.4919 6.4919 8.4314 8.4314 8.4394 8.4394 k = 0.3750 0.2016 0.1390 ( 2371 PWs) bands (ev): -6.4040 -6.4040 -4.3882 -4.3882 -0.4465 -0.4465 -0.4383 -0.4383 0.1703 0.1703 0.1755 0.1755 5.5238 5.5238 6.5539 6.5539 8.3232 8.3232 8.3313 8.3313 k = 0.3625 0.1948 0.1343 ( 2368 PWs) bands (ev): -6.4811 -6.4811 -4.2673 -4.2673 -0.4670 -0.4670 -0.4587 -0.4587 0.2090 0.2090 0.2139 0.2139 5.4748 5.4748 6.6174 6.6174 8.2185 8.2185 8.2269 8.2269 k = 0.3500 0.1881 0.1297 ( 2368 PWs) bands (ev): -6.5558 -6.5558 -4.1449 -4.1449 -0.4865 -0.4865 -0.4780 -0.4780 0.2479 0.2479 0.2527 0.2527 5.4241 5.4241 6.6821 6.6821 8.1176 8.1176 8.1262 8.1262 k = 0.3375 0.1814 0.1251 ( 2374 PWs) bands (ev): -6.6280 -6.6280 -4.0212 -4.0212 -0.5049 -0.5049 -0.4963 -0.4963 0.2870 0.2870 0.2916 0.2916 5.3714 5.3714 6.7482 6.7482 8.0206 8.0206 8.0295 8.0295 k = 0.3250 0.1747 0.1204 ( 2380 PWs) bands (ev): -6.6977 -6.6977 -3.8964 -3.8964 -0.5223 -0.5223 -0.5136 -0.5136 0.3262 0.3262 0.3306 0.3306 5.3161 5.3161 6.8154 6.8154 7.9277 7.9277 7.9369 7.9369 k = 0.3125 0.1680 0.1158 ( 2389 PWs) bands (ev): -6.7650 -6.7650 -3.7706 -3.7706 -0.5387 -0.5387 -0.5299 -0.5299 0.3655 0.3655 0.3696 0.3696 5.2579 5.2579 6.8838 6.8838 7.8391 7.8391 7.8486 7.8486 k = 0.3000 0.1612 0.1112 ( 2389 PWs) bands (ev): -6.8296 -6.8296 -3.6438 -3.6438 -0.5541 -0.5541 -0.5452 -0.5452 0.4046 0.4046 0.4086 0.4086 5.1963 5.1963 6.9533 6.9533 7.7549 7.7549 7.7647 7.7647 k = 0.2875 0.1545 0.1065 ( 2392 PWs) bands (ev): -6.8918 -6.8918 -3.5164 -3.5164 -0.5685 -0.5685 -0.5595 -0.5595 0.4435 0.4435 0.4473 0.4473 5.1309 5.1309 7.0237 7.0237 7.6753 7.6753 7.6853 7.6853 k = 0.2750 0.1478 0.1019 ( 2392 PWs) bands (ev): -6.9513 -6.9513 -3.3884 -3.3884 -0.5820 -0.5820 -0.5729 -0.5729 0.4821 0.4821 0.4856 0.4856 5.0613 5.0613 7.0949 7.0949 7.6002 7.6002 7.6105 7.6105 k = 0.2625 0.1411 0.0973 ( 2398 PWs) bands (ev): -7.0084 -7.0084 -3.2602 -3.2602 -0.5946 -0.5946 -0.5854 -0.5854 0.5202 0.5202 0.5235 0.5235 4.9873 4.9873 7.1667 7.1667 7.5300 7.5300 7.5406 7.5406 k = 0.2500 0.1344 0.0927 ( 2392 PWs) bands (ev): -7.0628 -7.0628 -3.1318 -3.1318 -0.6062 -0.6062 -0.5970 -0.5970 0.5578 0.5578 0.5609 0.5609 4.9087 4.9087 7.2391 7.2391 7.4646 7.4646 7.4754 7.4754 k = 0.2375 0.1277 0.0880 ( 2389 PWs) bands (ev): -7.1146 -7.1146 -3.0036 -3.0036 -0.6171 -0.6171 -0.6077 -0.6077 0.5946 0.5946 0.5975 0.5975 4.8255 4.8255 7.3114 7.3114 7.4045 7.4045 7.4153 7.4153 k = 0.2250 0.1209 0.0834 ( 2407 PWs) bands (ev): -7.1638 -7.1638 -2.8760 -2.8760 -0.6271 -0.6271 -0.6177 -0.6177 0.6305 0.6305 0.6331 0.6331 4.7378 4.7378 7.3466 7.3466 7.3601 7.3601 7.3866 7.3866 k = 0.2125 0.1142 0.0788 ( 2413 PWs) bands (ev): -7.2104 -7.2104 -2.7492 -2.7492 -0.6363 -0.6363 -0.6268 -0.6268 0.6655 0.6655 0.6678 0.6678 4.6460 4.6460 7.2974 7.2974 7.3099 7.3099 7.4581 7.4581 k = 0.2000 0.1075 0.0741 ( 2407 PWs) bands (ev): -7.2544 -7.2544 -2.6236 -2.6236 -0.6448 -0.6448 -0.6352 -0.6352 0.6994 0.6994 0.7016 0.7016 4.5505 4.5505 7.2521 7.2521 7.2649 7.2649 7.4745 7.4745 k = 0.1875 0.1008 0.0695 ( 2407 PWs) bands (ev): -7.2958 -7.2958 -2.4997 -2.4997 -0.6525 -0.6525 -0.6428 -0.6428 0.7321 0.7321 0.7340 0.7340 4.4521 4.4521 7.2117 7.2117 7.2249 7.2249 7.4096 7.4096 k = 0.1750 0.0941 0.0649 ( 2413 PWs) bands (ev): -7.3345 -7.3345 -2.3779 -2.3779 -0.6595 -0.6595 -0.6498 -0.6498 0.7633 0.7633 0.7650 0.7650 4.3514 4.3514 7.1764 7.1764 7.1900 7.1900 7.3527 7.3527 k = 0.1625 0.0873 0.0602 ( 2407 PWs) bands (ev): -7.3706 -7.3706 -2.2587 -2.2587 -0.6658 -0.6658 -0.6561 -0.6561 0.7930 0.7930 0.7945 0.7945 4.2495 4.2495 7.1460 7.1460 7.1600 7.1600 7.3031 7.3031 k = 0.1500 0.0806 0.0556 ( 2407 PWs) bands (ev): -7.4041 -7.4041 -2.1430 -2.1430 -0.6716 -0.6716 -0.6617 -0.6617 0.8211 0.8211 0.8225 0.8225 4.1474 4.1474 7.1204 7.1204 7.1349 7.1349 7.2603 7.2603 k = 0.1375 0.0739 0.0510 ( 2398 PWs) bands (ev): -7.4348 -7.4348 -2.0312 -2.0312 -0.6766 -0.6766 -0.6668 -0.6668 0.8475 0.8475 0.8487 0.8487 4.0463 4.0463 7.0994 7.0994 7.1145 7.1145 7.2238 7.2238 k = 0.1250 0.0672 0.0463 ( 2386 PWs) bands (ev): -7.4630 -7.4630 -1.9242 -1.9242 -0.6812 -0.6812 -0.6713 -0.6713 0.8721 0.8721 0.8730 0.8730 3.9473 3.9473 7.0830 7.0830 7.0985 7.0985 7.1929 7.1929 k = 0.1125 0.0605 0.0417 ( 2386 PWs) bands (ev): -7.4884 -7.4884 -1.8229 -1.8229 -0.6852 -0.6852 -0.6752 -0.6752 0.8946 0.8946 0.8954 0.8954 3.8519 3.8519 7.0707 7.0707 7.0867 7.0867 7.1670 7.1670 k = 0.1000 0.0537 0.0371 ( 2380 PWs) bands (ev): -7.5112 -7.5112 -1.7282 -1.7282 -0.6887 -0.6887 -0.6787 -0.6787 0.9150 0.9150 0.9157 0.9157 3.7612 3.7612 7.0621 7.0621 7.0788 7.0788 7.1456 7.1456 k = 0.0875 0.0470 0.0324 ( 2389 PWs) bands (ev): -7.5314 -7.5314 -1.6410 -1.6410 -0.6918 -0.6918 -0.6817 -0.6817 0.9333 0.9333 0.9338 0.9338 3.6767 3.6767 7.0569 7.0569 7.0741 7.0741 7.1280 7.1280 k = 0.0750 0.0403 0.0278 ( 2389 PWs) bands (ev): -7.5488 -7.5488 -1.5624 -1.5624 -0.6943 -0.6943 -0.6843 -0.6843 0.9493 0.9493 0.9496 0.9496 3.5999 3.5999 7.0545 7.0545 7.0723 7.0723 7.1139 7.1139 k = 0.0625 0.0336 0.0232 ( 2389 PWs) bands (ev): -7.5636 -7.5636 -1.4936 -1.4936 -0.6965 -0.6965 -0.6864 -0.6864 0.9629 0.9629 0.9632 0.9632 3.5319 3.5319 7.0542 7.0542 7.0726 7.0726 7.1027 7.1027 k = 0.0500 0.0269 0.0185 ( 2389 PWs) bands (ev): -7.5757 -7.5757 -1.4355 -1.4355 -0.6982 -0.6982 -0.6881 -0.6881 0.9742 0.9742 0.9743 0.9743 3.4743 3.4743 7.0554 7.0554 7.0743 7.0743 7.0941 7.0941 k = 0.0375 0.0202 0.0139 ( 2389 PWs) bands (ev): -7.5851 -7.5851 -1.3891 -1.3891 -0.6995 -0.6995 -0.6894 -0.6894 0.9830 0.9830 0.9831 0.9831 3.4280 3.4280 7.0574 7.0574 7.0767 7.0767 7.0877 7.0877 k = 0.0250 0.0134 0.0093 ( 2390 PWs) bands (ev): -7.5918 -7.5918 -1.3552 -1.3552 -0.7005 -0.7005 -0.6903 -0.6903 0.9893 0.9893 0.9894 0.9894 3.3942 3.3942 7.0594 7.0594 7.0791 7.0791 7.0833 7.0833 k = 0.0125 0.0067 0.0046 ( 2387 PWs) bands (ev): -7.5958 -7.5958 -1.3346 -1.3346 -0.7010 -0.7010 -0.6909 -0.6909 0.9932 0.9932 0.9932 0.9932 3.3735 3.3735 7.0608 7.0608 7.0808 7.0808 7.0808 7.0808 k = 0.0000 0.0000 0.0000 ( 2387 PWs) bands (ev): -7.5972 -7.5972 -1.3277 -1.3277 -0.7012 -0.7012 -0.6911 -0.6911 0.9945 0.9945 0.9945 0.9945 3.3666 3.3666 7.0614 7.0614 7.0800 7.0800 7.0814 7.0814 k = 0.0000 0.0000 0.0000 ( 2387 PWs) bands (ev): -7.5972 -7.5972 -1.3277 -1.3277 -0.7012 -0.7012 -0.6911 -0.6911 0.9945 0.9945 0.9945 0.9945 3.3666 3.3666 7.0614 7.0614 7.0800 7.0800 7.0814 7.0814 k = 0.0070-0.0046-0.0121 ( 2397 PWs) bands (ev): -7.5959 -7.5959 -1.3271 -1.3271 -0.7049 -0.7049 -0.6940 -0.6940 0.9927 0.9927 0.9935 0.9935 3.3704 3.3704 7.0362 7.0362 7.0697 7.0697 7.1191 7.1191 k = 0.0139-0.0092-0.0242 ( 2397 PWs) bands (ev): -7.5920 -7.5920 -1.3253 -1.3253 -0.7185 -0.7185 -0.6995 -0.6995 0.9877 0.9877 0.9909 0.9909 3.3816 3.3816 7.0042 7.0042 7.0618 7.0618 7.1659 7.1659 k = 0.0209-0.0138-0.0363 ( 2393 PWs) bands (ev): -7.5856 -7.5856 -1.3222 -1.3222 -0.7434 -0.7434 -0.7061 -0.7061 0.9791 0.9791 0.9864 0.9864 3.4001 3.4001 6.9759 6.9759 7.0495 7.0495 7.2184 7.2184 k = 0.0278-0.0184-0.0484 ( 2383 PWs) bands (ev): -7.5766 -7.5766 -1.3181 -1.3181 -0.7784 -0.7784 -0.7145 -0.7145 0.9671 0.9671 0.9803 0.9803 3.4254 3.4254 6.9516 6.9516 7.0325 7.0325 7.2764 7.2764 k = 0.0348-0.0230-0.0605 ( 2383 PWs) bands (ev): -7.5651 -7.5651 -1.3130 -1.3130 -0.8228 -0.8228 -0.7248 -0.7248 0.9515 0.9515 0.9723 0.9723 3.4573 3.4573 6.9312 6.9312 7.0112 7.0112 7.3401 7.3401 k = 0.0418-0.0276-0.0726 ( 2379 PWs) bands (ev): -7.5510 -7.5510 -1.3071 -1.3071 -0.8755 -0.8755 -0.7368 -0.7368 0.9323 0.9323 0.9627 0.9627 3.4950 3.4950 6.9146 6.9146 6.9861 6.9861 7.4096 7.4096 k = 0.0487-0.0322-0.0847 ( 2373 PWs) bands (ev): -7.5344 -7.5344 -1.3008 -1.3008 -0.9360 -0.9360 -0.7502 -0.7502 0.9094 0.9094 0.9512 0.9512 3.5382 3.5382 6.9015 6.9015 6.9576 6.9576 7.4846 7.4846 k = 0.0557-0.0368-0.0968 ( 2373 PWs) bands (ev): -7.5152 -7.5152 -1.2943 -1.2943 -1.0033 -1.0033 -0.7647 -0.7647 0.8828 0.8828 0.9380 0.9380 3.5861 3.5861 6.8917 6.8917 6.9265 6.9265 7.5627 7.5627 k = 0.0626-0.0414-0.1089 ( 2379 PWs) bands (ev): -7.4935 -7.4935 -1.2882 -1.2882 -1.0768 -1.0768 -0.7798 -0.7798 0.8524 0.8524 0.9229 0.9229 3.6383 3.6383 6.8827 6.8827 6.8958 6.8958 7.6018 7.6018 k = 0.0696-0.0460-0.1210 ( 2383 PWs) bands (ev): -7.4692 -7.4692 -1.2831 -1.2831 -1.1557 -1.1557 -0.7946 -0.7946 0.8184 0.8184 0.9062 0.9062 3.6941 3.6941 6.8545 6.8545 6.8860 6.8860 7.5778 7.5778 k = 0.0766-0.0506-0.1331 ( 2385 PWs) bands (ev): -7.4424 -7.4424 -1.2800 -1.2800 -1.2390 -1.2390 -0.8084 -0.8084 0.7809 0.7809 0.8878 0.8878 3.7530 3.7530 6.8184 6.8184 6.8864 6.8864 7.5544 7.5544 k = 0.0835-0.0552-0.1452 ( 2395 PWs) bands (ev): -7.4131 -7.4131 -1.3275 -1.3275 -1.2785 -1.2785 -0.8203 -0.8203 0.7398 0.7398 0.8676 0.8676 3.8145 3.8145 6.7815 6.7815 6.8909 6.8909 7.5369 7.5369 k = 0.0905-0.0598-0.1573 ( 2393 PWs) bands (ev): -7.3812 -7.3812 -1.4184 -1.4184 -1.2817 -1.2817 -0.8289 -0.8289 0.6956 0.6956 0.8458 0.8458 3.8783 3.8783 6.7445 6.7445 6.8990 6.8990 7.5257 7.5257 k = 0.0974-0.0645-0.1694 ( 2393 PWs) bands (ev): -7.3469 -7.3469 -1.5123 -1.5123 -1.2893 -1.2893 -0.8334 -0.8334 0.6481 0.6481 0.8223 0.8223 3.9439 3.9439 6.7082 6.7082 6.9108 6.9108 7.5206 7.5206 k = 0.1044-0.0691-0.1815 ( 2391 PWs) bands (ev): -7.3100 -7.3100 -1.6086 -1.6086 -1.3024 -1.3024 -0.8329 -0.8329 0.5978 0.5978 0.7972 0.7972 4.0112 4.0112 6.6731 6.6731 6.9264 6.9264 7.5213 7.5213 k = 0.1114-0.0737-0.1936 ( 2391 PWs) bands (ev): -7.2707 -7.2707 -1.7068 -1.7068 -1.3211 -1.3211 -0.8269 -0.8269 0.5446 0.5446 0.7704 0.7704 4.0798 4.0798 6.6397 6.6397 6.9457 6.9457 7.5277 7.5277 k = 0.1183-0.0783-0.2057 ( 2395 PWs) bands (ev): -7.2288 -7.2288 -1.8066 -1.8066 -1.3455 -1.3455 -0.8154 -0.8154 0.4889 0.4889 0.7421 0.7421 4.1496 4.1496 6.6084 6.6084 6.9688 6.9688 7.5393 7.5393 k = 0.1253-0.0829-0.2178 ( 2401 PWs) bands (ev): -7.1846 -7.1846 -1.9074 -1.9074 -1.3752 -1.3752 -0.7988 -0.7988 0.4308 0.4308 0.7122 0.7122 4.2206 4.2206 6.5796 6.5796 6.9959 6.9959 7.5558 7.5558 k = 0.1322-0.0875-0.2299 ( 2405 PWs) bands (ev): -7.1378 -7.1378 -2.0091 -2.0091 -1.4096 -1.4096 -0.7774 -0.7774 0.3706 0.3706 0.6808 0.6808 4.2925 4.2925 6.5537 6.5537 7.0268 7.0268 7.5770 7.5770 k = 0.1392-0.0921-0.2420 ( 2407 PWs) bands (ev): -7.0886 -7.0886 -2.1112 -2.1112 -1.4481 -1.4481 -0.7520 -0.7520 0.3086 0.3086 0.6480 0.6480 4.3655 4.3655 6.5308 6.5308 7.0616 7.0616 7.6027 7.6027 k = 0.1461-0.0967-0.2541 ( 2409 PWs) bands (ev): -7.0370 -7.0370 -2.2136 -2.2136 -1.4899 -1.4899 -0.7229 -0.7229 0.2449 0.2449 0.6139 0.6139 4.4393 4.4393 6.5113 6.5113 7.1004 7.1004 7.6325 7.6325 k = 0.1531-0.1013-0.2662 ( 2409 PWs) bands (ev): -6.9829 -6.9829 -2.3159 -2.3159 -1.5347 -1.5347 -0.6908 -0.6908 0.1797 0.1797 0.5785 0.5785 4.5142 4.5142 6.4953 6.4953 7.1430 7.1430 7.6662 7.6662 k = 0.1601-0.1059-0.2783 ( 2407 PWs) bands (ev): -6.9265 -6.9265 -2.4179 -2.4179 -1.5819 -1.5819 -0.6561 -0.6561 0.1133 0.1133 0.5420 0.5420 4.5901 4.5901 6.4830 6.4830 7.1895 7.1895 7.7037 7.7037 k = 0.1670-0.1105-0.2904 ( 2409 PWs) bands (ev): -6.8677 -6.8677 -2.5195 -2.5195 -1.6311 -1.6311 -0.6191 -0.6191 0.0459 0.0459 0.5046 0.5046 4.6671 4.6671 6.4745 6.4745 7.2398 7.2398 7.7447 7.7447 k = 0.1740-0.1151-0.3025 ( 2413 PWs) bands (ev): -6.8065 -6.8065 -2.6205 -2.6205 -1.6819 -1.6819 -0.5803 -0.5803 -0.0223 -0.0223 0.4665 0.4665 4.7451 4.7451 6.4699 6.4699 7.2938 7.2938 7.7891 7.7891 k = 0.1809-0.1197-0.3147 ( 2409 PWs) bands (ev): -6.7430 -6.7430 -2.7207 -2.7207 -1.7341 -1.7341 -0.5400 -0.5400 -0.0912 -0.0912 0.4278 0.4278 4.8243 4.8243 6.4693 6.4693 7.3514 7.3514 7.8367 7.8367 k = 0.1879-0.1243-0.3268 ( 2407 PWs) bands (ev): -6.6772 -6.6772 -2.8199 -2.8199 -1.7874 -1.7874 -0.4987 -0.4987 -0.1605 -0.1605 0.3889 0.3889 4.9048 4.9048 6.4727 6.4727 7.4127 7.4127 7.8874 7.8874 k = 0.1949-0.1289-0.3389 ( 2413 PWs) bands (ev): -6.6091 -6.6091 -2.9181 -2.9181 -1.8415 -1.8415 -0.4569 -0.4569 -0.2300 -0.2300 0.3502 0.3502 4.9865 4.9865 6.4800 6.4800 7.4775 7.4775 7.9412 7.9412 k = 0.2018-0.1335-0.3510 ( 2413 PWs) bands (ev): -6.5387 -6.5387 -3.0150 -3.0150 -1.8963 -1.8963 -0.4153 -0.4153 -0.2997 -0.2997 0.3123 0.3123 5.0695 5.0695 6.4914 6.4914 7.5457 7.5457 7.9978 7.9978 k = 0.2088-0.1381-0.3631 ( 2415 PWs) bands (ev): -6.4660 -6.4660 -3.1106 -3.1106 -1.9516 -1.9516 -0.3748 -0.3748 -0.3692 -0.3692 0.2761 0.2761 5.1539 5.1539 6.5067 6.5067 7.6173 7.6173 8.0572 8.0572 k = 0.2157-0.1427-0.3752 ( 2413 PWs) bands (ev): -6.3912 -6.3912 -3.2049 -3.2049 -2.0071 -2.0071 -0.4386 -0.4386 -0.3364 -0.3364 0.2428 0.2428 5.2398 5.2398 6.5259 6.5259 7.6921 7.6921 8.1193 8.1193 k = 0.2227-0.1473-0.3873 ( 2409 PWs) bands (ev): -6.3141 -6.3141 -3.2976 -3.2976 -2.0628 -2.0628 -0.5076 -0.5076 -0.3023 -0.3023 0.2142 0.2142 5.3270 5.3270 6.5488 6.5488 7.7701 7.7701 8.1841 8.1841 k = 0.2297-0.1519-0.3994 ( 2415 PWs) bands (ev): -6.2350 -6.2350 -3.3887 -3.3887 -2.1184 -2.1184 -0.5762 -0.5762 -0.2750 -0.2750 0.1928 0.1928 5.4158 5.4158 6.5755 6.5755 7.8512 7.8512 8.2514 8.2514 k = 0.2366-0.1565-0.4115 ( 2413 PWs) bands (ev): -6.1537 -6.1537 -3.4782 -3.4782 -2.1739 -2.1739 -0.6440 -0.6440 -0.2573 -0.2573 0.1815 0.1815 5.5061 5.5061 6.6059 6.6059 7.9353 7.9353 8.3213 8.3213 k = 0.2436-0.1611-0.4236 ( 2409 PWs) bands (ev): -6.0703 -6.0703 -3.5659 -3.5659 -2.2292 -2.2292 -0.7112 -0.7112 -0.2520 -0.2520 0.1829 0.1829 5.5978 5.5978 6.6397 6.6397 8.0222 8.0222 8.3937 8.3937 k = 0.2505-0.1657-0.4357 ( 2409 PWs) bands (ev): -5.9849 -5.9849 -3.6518 -3.6518 -2.2840 -2.2840 -0.7774 -0.7774 -0.2598 -0.2598 0.1977 0.1977 5.6911 5.6911 6.6769 6.6769 8.1119 8.1119 8.4686 8.4686 k = 0.2575-0.1703-0.4478 ( 2405 PWs) bands (ev): -5.8975 -5.8975 -3.7358 -3.7358 -2.3383 -2.3383 -0.8427 -0.8427 -0.2793 -0.2793 0.2244 0.2244 5.7860 5.7860 6.7174 6.7174 8.2042 8.2042 8.5460 8.5460 k = 0.2645-0.1749-0.4599 ( 2411 PWs) bands (ev): -5.8082 -5.8082 -3.8179 -3.8179 -2.3919 -2.3919 -0.9070 -0.9070 -0.3078 -0.3078 0.2601 0.2601 5.8823 5.8823 6.7609 6.7609 8.2988 8.2988 8.6259 8.6259 k = 0.2714-0.1795-0.4720 ( 2413 PWs) bands (ev): -5.7169 -5.7169 -3.8981 -3.8981 -2.4449 -2.4449 -0.9702 -0.9702 -0.3427 -0.3427 0.3023 0.3023 5.9801 5.9801 6.8072 6.8072 8.3957 8.3957 8.7084 8.7084 k = 0.2784-0.1841-0.4841 ( 2411 PWs) bands (ev): -5.6239 -5.6239 -3.9762 -3.9762 -2.4971 -2.4971 -1.0321 -1.0321 -0.3821 -0.3821 0.3487 0.3487 6.0794 6.0794 6.8563 6.8563 8.4946 8.4946 8.7936 8.7936 k = 0.2853-0.1887-0.4962 ( 2413 PWs) bands (ev): -5.5290 -5.5290 -4.0522 -4.0522 -2.5483 -2.5483 -1.0927 -1.0927 -0.4245 -0.4245 0.3979 0.3979 6.1800 6.1800 6.9078 6.9078 8.5951 8.5951 8.8816 8.8816 k = 0.2923-0.1934-0.5083 ( 2411 PWs) bands (ev): -5.4324 -5.4324 -4.1261 -4.1261 -2.5986 -2.5986 -1.1519 -1.1519 -0.4689 -0.4689 0.4487 0.4487 6.2821 6.2821 6.9615 6.9615 8.6969 8.6969 8.9726 8.9726 k = 0.2993-0.1980-0.5204 ( 2415 PWs) bands (ev): -5.3342 -5.3342 -4.1979 -4.1979 -2.6479 -2.6479 -1.2097 -1.2097 -0.5149 -0.5149 0.5003 0.5003 6.3855 6.3855 7.0171 7.0171 8.7997 8.7997 9.0406 9.0406 k = 0.3062-0.2026-0.5325 ( 2415 PWs) bands (ev): -5.2344 -5.2344 -4.2675 -4.2675 -2.6960 -2.6960 -1.2659 -1.2659 -0.5619 -0.5619 0.5520 0.5520 6.4901 6.4901 7.0741 7.0741 8.8794 8.8794 8.9033 8.9033 k = 0.3132-0.2072-0.5446 ( 2413 PWs) bands (ev): -5.1331 -5.1331 -4.3349 -4.3349 -2.7429 -2.7429 -1.3206 -1.3206 -0.6096 -0.6096 0.6034 0.6034 6.5960 6.5960 7.1322 7.1322 8.7101 8.7101 9.0062 9.0062 k = 0.3201-0.2118-0.5567 ( 2417 PWs) bands (ev): -5.0303 -5.0303 -4.4001 -4.4001 -2.7886 -2.7886 -1.3737 -1.3737 -0.6578 -0.6578 0.6538 0.6538 6.7028 6.7028 7.1906 7.1906 8.5425 8.5425 9.1090 9.1090 k = 0.3271-0.2164-0.5688 ( 2415 PWs) bands (ev): -4.9263 -4.9263 -4.4629 -4.4629 -2.8330 -2.8330 -1.4252 -1.4252 -0.7064 -0.7064 0.7028 0.7028 6.8107 6.8107 7.2483 7.2483 8.3812 8.3812 9.2109 9.2109 k = 0.3341-0.2210-0.5809 ( 2415 PWs) bands (ev): -4.8210 -4.8210 -4.5234 -4.5234 -2.8759 -2.8759 -1.4748 -1.4748 -0.7552 -0.7552 0.7502 0.7502 6.9195 6.9195 7.3035 7.3035 8.2296 8.2296 9.3118 9.3118 k = 0.3410-0.2256-0.5930 ( 2411 PWs) bands (ev): -4.7146 -4.7146 -4.5817 -4.5817 -2.9175 -2.9175 -1.5228 -1.5228 -0.8043 -0.8043 0.7955 0.7955 7.0289 7.0289 7.3534 7.3534 8.0913 8.0913 9.4115 9.4115 k = 0.3480-0.2302-0.6051 ( 2409 PWs) bands (ev): -4.6375 -4.6375 -4.6072 -4.6072 -2.9576 -2.9576 -1.5689 -1.5689 -0.8535 -0.8535 0.8382 0.8382 7.1390 7.1390 7.3918 7.3918 7.9729 7.9729 9.5100 9.5100 k = 0.3549-0.2348-0.6172 ( 2413 PWs) bands (ev): -4.6911 -4.6911 -4.4989 -4.4989 -2.9962 -2.9962 -1.6132 -1.6132 -0.9030 -0.9030 0.8782 0.8782 7.2494 7.2494 7.4079 7.4079 7.8855 7.8855 9.6073 9.6073 k = 0.3619-0.2394-0.6293 ( 2415 PWs) bands (ev): -4.7422 -4.7422 -4.3898 -4.3898 -3.0332 -3.0332 -1.6556 -1.6556 -0.9526 -0.9526 0.9150 0.9150 7.3595 7.3595 7.3890 7.3890 7.8427 7.8427 9.7033 9.7033 k = 0.3689-0.2440-0.6414 ( 2411 PWs) bands (ev): -4.7909 -4.7909 -4.2802 -4.2802 -3.0686 -3.0686 -1.6961 -1.6961 -1.0025 -1.0025 0.9484 0.9484 7.3330 7.3330 7.4709 7.4709 7.8447 7.8447 9.7981 9.7981 k = 0.6311 0.0248-0.4561 ( 2411 PWs) bands (ev): -4.7909 -4.7909 -4.2802 -4.2802 -3.0686 -3.0686 -1.6961 -1.6961 -1.0025 -1.0025 0.9484 0.9484 7.3330 7.3330 7.4709 7.4709 7.8447 7.8447 9.7981 9.7981 k = 0.6242 0.0376-0.4561 ( 2403 PWs) bands (ev): -4.8368 -4.8368 -4.1710 -4.1710 -3.1021 -3.1021 -1.7344 -1.7344 -1.0522 -1.0522 0.9780 0.9780 7.2581 7.2581 7.5803 7.5803 7.8759 7.8759 9.8909 9.8909 k = 0.6173 0.0504-0.4561 ( 2411 PWs) bands (ev): -4.8803 -4.8803 -4.0616 -4.0616 -3.1340 -3.1340 -1.7707 -1.7707 -1.1024 -1.1024 1.0038 1.0038 7.1770 7.1770 7.6891 7.6891 7.9221 7.9221 9.9823 9.9823 k = 0.6104 0.0633-0.4561 ( 2399 PWs) bands (ev): -4.9214 -4.9214 -3.9521 -3.9521 -3.1641 -3.1641 -1.8051 -1.8051 -1.1530 -1.1530 1.0257 1.0257 7.0976 7.0976 7.7972 7.7972 7.9754 7.9754 10.0723 10.0723 k = 0.6035 0.0761-0.4561 ( 2395 PWs) bands (ev): -4.9600 -4.9600 -3.8429 -3.8429 -3.1925 -3.1925 -1.8375 -1.8375 -1.2042 -1.2042 1.0437 1.0437 7.0234 7.0234 7.9040 7.9040 8.0319 8.0319 10.1608 10.1608 k = 0.5966 0.0890-0.4561 ( 2395 PWs) bands (ev): -4.9963 -4.9963 -3.7340 -3.7340 -3.2190 -3.2190 -1.8679 -1.8679 -1.2561 -1.2561 1.0579 1.0579 6.9565 6.9565 8.0091 8.0091 8.0893 8.0893 10.2299 10.2299 k = 0.5897 0.1018-0.4561 ( 2397 PWs) bands (ev): -5.0301 -5.0301 -3.6260 -3.6260 -3.2436 -3.2436 -1.8962 -1.8962 -1.3088 -1.3088 1.0683 1.0683 6.8975 6.8975 8.1121 8.1121 8.1463 8.1463 10.0907 10.0907 k = 0.5828 0.1146-0.4561 ( 2397 PWs) bands (ev): -5.0614 -5.0614 -3.5193 -3.5193 -3.2660 -3.2660 -1.9226 -1.9226 -1.3623 -1.3623 1.0751 1.0751 6.8469 6.8469 8.2016 8.2016 8.2128 8.2128 9.9552 9.9552 k = 0.5759 0.1275-0.4561 ( 2391 PWs) bands (ev): -5.0902 -5.0902 -3.4157 -3.4157 -3.2846 -3.2846 -1.9468 -1.9468 -1.4169 -1.4169 1.0788 1.0788 6.8046 6.8046 8.2554 8.2554 8.3097 8.3097 9.8254 9.8254 k = 0.5690 0.1403-0.4561 ( 2393 PWs) bands (ev): -5.1166 -5.1166 -3.3345 -3.3345 -3.2807 -3.2807 -1.9691 -1.9691 -1.4725 -1.4725 1.0796 1.0796 6.7702 6.7702 8.3063 8.3063 8.4029 8.4029 9.7021 9.7021 k = 0.5621 0.1532-0.4561 ( 2391 PWs) bands (ev): -5.1404 -5.1404 -3.3334 -3.3334 -3.1966 -3.1966 -1.9892 -1.9892 -1.5291 -1.5291 1.0780 1.0780 6.7433 6.7433 8.3540 8.3540 8.4914 8.4914 9.5863 9.5863 k = 0.5552 0.1660-0.4561 ( 2397 PWs) bands (ev): -5.1618 -5.1618 -3.3470 -3.3470 -3.0986 -3.0986 -2.0072 -2.0072 -1.5867 -1.5867 1.0745 1.0745 6.7231 6.7231 8.3981 8.3981 8.5744 8.5744 9.4788 9.4788 k = 0.5483 0.1789-0.4561 ( 2399 PWs) bands (ev): -5.1807 -5.1807 -3.3603 -3.3603 -3.0021 -3.0021 -2.0232 -2.0232 -1.6451 -1.6451 1.0697 1.0697 6.7088 6.7088 8.4381 8.4381 8.6510 8.6510 9.3806 9.3806 k = 0.5414 0.1917-0.4561 ( 2399 PWs) bands (ev): -5.1970 -5.1970 -3.3721 -3.3721 -2.9090 -2.9090 -2.0371 -2.0371 -1.7038 -1.7038 1.0641 1.0641 6.6994 6.6994 8.4737 8.4737 8.7202 8.7202 9.2925 9.2925 k = 0.5345 0.2045-0.4561 ( 2398 PWs) bands (ev): -5.2109 -5.2109 -3.3823 -3.3823 -2.8210 -2.8210 -2.0488 -2.0488 -1.7619 -1.7619 1.0583 1.0583 6.6939 6.6939 8.5046 8.5046 8.7810 8.7810 9.2156 9.2156 k = 0.5276 0.2174-0.4561 ( 2400 PWs) bands (ev): -5.2223 -5.2223 -3.3907 -3.3907 -2.7397 -2.7397 -2.0584 -2.0584 -1.8181 -1.8181 1.0528 1.0528 6.6913 6.6913 8.5305 8.5305 8.8325 8.8325 9.1508 9.1508 k = 0.5207 0.2302-0.4561 ( 2402 PWs) bands (ev): -5.2311 -5.2311 -3.3973 -3.3973 -2.6679 -2.6679 -2.0659 -2.0659 -1.8701 -1.8701 1.0479 1.0479 6.6905 6.6905 8.5511 8.5511 8.8735 8.8735 9.0992 9.0992 k = 0.5138 0.2431-0.4561 ( 2396 PWs) bands (ev): -5.2374 -5.2374 -3.4020 -3.4020 -2.6097 -2.6097 -2.0713 -2.0713 -1.9139 -1.9139 1.0442 1.0442 6.6907 6.6907 8.5660 8.5660 8.9034 8.9034 9.0617 9.0617 k = 0.5069 0.2559-0.4561 ( 2394 PWs) bands (ev): -5.2412 -5.2412 -3.4048 -3.4048 -2.5706 -2.5706 -2.0745 -2.0745 -1.9442 -1.9442 1.0419 1.0419 6.6911 6.6911 8.5752 8.5752 8.9214 8.9214 9.0389 9.0389 k = 0.5000 0.2687-0.4561 ( 2396 PWs) bands (ev): -5.2425 -5.2425 -3.4057 -3.4057 -2.5567 -2.5567 -2.0756 -2.0756 -1.9552 -1.9552 1.0411 1.0411 6.6913 6.6913 8.5782 8.5782 8.9274 8.9274 9.0314 9.0314 k = 0.5000 0.2687-0.4561 ( 2396 PWs) bands (ev): -5.2425 -5.2425 -3.4057 -3.4057 -2.5567 -2.5567 -2.0756 -2.0756 -1.9552 -1.9552 1.0411 1.0411 6.6913 6.6913 8.5782 8.5782 8.9274 8.9274 9.0314 9.0314 k = 0.5082 0.2732-0.4445 ( 2394 PWs) bands (ev): -5.2411 -5.2411 -3.4047 -3.4047 -2.5861 -2.5861 -2.0473 -2.0473 -1.9541 -1.9541 1.0411 1.0411 6.6884 6.6884 8.5679 8.5679 8.9429 8.9429 9.0250 9.0250 k = 0.5164 0.2776-0.4329 ( 2396 PWs) bands (ev): -5.2371 -5.2371 -3.4016 -3.4016 -2.6599 -2.6599 -1.9774 -1.9774 -1.9504 -1.9504 1.0411 1.0411 6.6796 6.6796 8.5411 8.5411 8.9820 8.9820 9.0093 9.0093 k = 0.5246 0.2820-0.4214 ( 2398 PWs) bands (ev): -5.2305 -5.2305 -3.3965 -3.3965 -2.7567 -2.7567 -1.9459 -1.9459 -1.8852 -1.8852 1.0411 1.0411 6.6656 6.6656 8.5048 8.5048 8.9699 8.9699 9.0521 9.0521 k = 0.5328 0.2864-0.4098 ( 2392 PWs) bands (ev): -5.2212 -5.2212 -3.3893 -3.3893 -2.8648 -2.8648 -1.9382 -1.9382 -1.7851 -1.7851 1.0410 1.0410 6.6471 6.6471 8.4642 8.4642 8.9267 8.9267 9.1286 9.1286 k = 0.5410 0.2908-0.3982 ( 2396 PWs) bands (ev): -5.2093 -5.2093 -3.3800 -3.3800 -2.9788 -2.9788 -1.9284 -1.9284 -1.6812 -1.6812 1.0406 1.0406 6.6249 6.6249 8.4217 8.4217 8.8722 8.8722 9.2168 9.2168 k = 0.5492 0.2952-0.3866 ( 2394 PWs) bands (ev): -5.1948 -5.1948 -3.3687 -3.3687 -3.0962 -3.0962 -1.9165 -1.9165 -1.5763 -1.5763 1.0400 1.0400 6.6002 6.6002 8.3790 8.3790 8.8080 8.8080 9.3140 9.3140 k = 0.5574 0.2996-0.3750 ( 2394 PWs) bands (ev): -5.1776 -5.1776 -3.3554 -3.3554 -3.2154 -3.2154 -1.9025 -1.9025 -1.4718 -1.4718 1.0388 1.0388 6.5740 6.5740 8.3369 8.3369 8.7353 8.7353 9.4182 9.4182 k = 0.5656 0.3040-0.3634 ( 2394 PWs) bands (ev): -5.1577 -5.1577 -3.3401 -3.3401 -3.3358 -3.3358 -1.8863 -1.8863 -1.3686 -1.3686 1.0371 1.0371 6.5470 6.5470 8.2960 8.2960 8.6555 8.6555 9.5276 9.5276 k = 0.5738 0.3084-0.3519 ( 2388 PWs) bands (ev): -5.1353 -5.1353 -3.4567 -3.4567 -3.3228 -3.3228 -1.8679 -1.8679 -1.2671 -1.2671 1.0346 1.0346 6.5200 6.5200 8.2571 8.2571 8.5695 8.5695 9.6398 9.6398 k = 0.5820 0.3128-0.3403 ( 2392 PWs) bands (ev): -5.1102 -5.1102 -3.5778 -3.5778 -3.3034 -3.3034 -1.8475 -1.8475 -1.1679 -1.1679 1.0311 1.0311 6.4937 6.4937 8.2210 8.2210 8.4783 8.4783 9.7511 9.7511 k = 0.5902 0.3172-0.3287 ( 2391 PWs) bands (ev): -5.0825 -5.0825 -3.6988 -3.6988 -3.2822 -3.2822 -1.8250 -1.8250 -1.0713 -1.0713 1.0265 1.0265 6.4683 6.4683 8.1886 8.1886 8.3830 8.3830 9.8562 9.8562 k = 0.5984 0.3216-0.3171 ( 2390 PWs) bands (ev): -5.0522 -5.0522 -3.8193 -3.8193 -3.2589 -3.2589 -1.8004 -1.8004 -0.9775 -0.9775 1.0206 1.0206 6.4442 6.4442 8.1609 8.1609 8.2841 8.2841 9.9470 9.9470 k = 0.6066 0.3260-0.3055 ( 2390 PWs) bands (ev): -5.0193 -5.0193 -3.9393 -3.9393 -3.2337 -3.2337 -1.7737 -1.7737 -0.8867 -0.8867 1.0133 1.0133 6.4214 6.4214 8.1388 8.1388 8.1826 8.1826 10.0125 10.0125 k = 0.6148 0.3304-0.2940 ( 2391 PWs) bands (ev): -4.9839 -4.9839 -4.0585 -4.0585 -3.2066 -3.2066 -1.7449 -1.7449 -0.7990 -0.7990 1.0045 1.0045 6.3996 6.3996 8.0782 8.0782 8.1242 8.1242 10.0438 10.0438 k = 0.6229 0.3348-0.2824 ( 2397 PWs) bands (ev): -4.9458 -4.9458 -4.1769 -4.1769 -3.1777 -3.1777 -1.7141 -1.7141 -0.7147 -0.7147 0.9941 0.9941 6.3787 6.3787 7.9728 7.9728 8.1168 8.1168 10.0402 10.0402 k = 0.6311 0.3392-0.2708 ( 2395 PWs) bands (ev): -4.9053 -4.9053 -4.2941 -4.2941 -3.1469 -3.1469 -1.6813 -1.6813 -0.6339 -0.6339 0.9820 0.9820 6.3583 6.3583 7.8661 7.8661 8.1184 8.1184 10.0088 10.0088 k = 0.6311 0.3392-0.2708 ( 2395 PWs) bands (ev): -4.9053 -4.9053 -4.2941 -4.2941 -3.1469 -3.1469 -1.6813 -1.6813 -0.6339 -0.6339 0.9820 0.9820 6.3583 6.3583 7.8661 7.8661 8.1184 8.1184 10.0088 10.0088 k = 0.6272 0.3371-0.2570 ( 2395 PWs) bands (ev): -4.8855 -4.8855 -4.3646 -4.3646 -3.1269 -3.1269 -1.6610 -1.6610 -0.5865 -0.5865 0.9804 0.9804 6.3865 6.3865 7.8502 7.8502 8.1029 8.1029 10.0202 10.0202 k = 0.6232 0.3350-0.2432 ( 2393 PWs) bands (ev): -4.8749 -4.8749 -4.4331 -4.4331 -3.0945 -3.0945 -1.6387 -1.6387 -0.5395 -0.5395 0.9775 0.9775 6.4162 6.4162 7.8304 7.8304 8.0796 8.0796 10.0033 10.0033 k = 0.6192 0.3328-0.2293 ( 2397 PWs) bands (ev): -4.8727 -4.8727 -4.4997 -4.4997 -3.0500 -3.0500 -1.6146 -1.6146 -0.4930 -0.4930 0.9733 0.9733 6.4471 6.4471 7.8058 7.8058 8.0505 8.0505 9.8829 9.8829 k = 0.6152 0.3307-0.2155 ( 2397 PWs) bands (ev): -4.8784 -4.8784 -4.5643 -4.5643 -2.9944 -2.9944 -1.5886 -1.5886 -0.4472 -0.4472 0.9674 0.9674 6.4788 6.4788 7.7755 7.7755 8.0177 8.0177 9.7728 9.7728 k = 0.6113 0.3286-0.2017 ( 2395 PWs) bands (ev): -4.8908 -4.8908 -4.6270 -4.6270 -2.9288 -2.9288 -1.5608 -1.5608 -0.4020 -0.4020 0.9597 0.9597 6.5107 6.5107 7.7387 7.7387 7.9832 7.9832 9.6741 9.6741 k = 0.6073 0.3264-0.1879 ( 2395 PWs) bands (ev): -4.9088 -4.9088 -4.6876 -4.6876 -2.8543 -2.8543 -1.5311 -1.5311 -0.3576 -0.3576 0.9500 0.9500 6.5423 6.5423 7.6949 7.6949 7.9491 7.9491 9.5877 9.5877 k = 0.6033 0.3243-0.1740 ( 2393 PWs) bands (ev): -4.9314 -4.9314 -4.7462 -4.7462 -2.7721 -2.7721 -1.4996 -1.4996 -0.3140 -0.3140 0.9382 0.9382 6.5726 6.5726 7.6435 7.6435 7.9173 7.9173 9.5140 9.5140 k = 0.5994 0.3222-0.1602 ( 2389 PWs) bands (ev): -4.9576 -4.9576 -4.8027 -4.8027 -2.6832 -2.6832 -1.4663 -1.4663 -0.2715 -0.2715 0.9240 0.9240 6.6006 6.6006 7.5845 7.5845 7.8894 7.8895 9.4532 9.4532 k = 0.5954 0.3200-0.1464 ( 2384 PWs) bands (ev): -4.9865 -4.9865 -4.8571 -4.8571 -2.5888 -2.5888 -1.4312 -1.4312 -0.2302 -0.2302 0.9075 0.9075 6.6252 6.6252 7.5183 7.5183 7.8675 7.8675 9.4051 9.4051 k = 0.5914 0.3179-0.1326 ( 2379 PWs) bands (ev): -5.0173 -5.0173 -4.9094 -4.9094 -2.4897 -2.4897 -1.3944 -1.3944 -0.1901 -0.1901 0.8884 0.8884 6.6451 6.6451 7.4455 7.4455 7.8530 7.8530 9.3690 9.3690 k = 0.5874 0.3157-0.1188 ( 2381 PWs) bands (ev): -5.0493 -5.0493 -4.9596 -4.9596 -2.3867 -2.3867 -1.3559 -1.3559 -0.1514 -0.1514 0.8666 0.8666 6.6590 6.6590 7.3669 7.3669 7.8476 7.8476 9.3442 9.3442 k = 0.5835 0.3136-0.1049 ( 2381 PWs) bands (ev): -5.0821 -5.0821 -5.0076 -5.0076 -2.2804 -2.2804 -1.3157 -1.3157 -0.1144 -0.1144 0.8421 0.8421 6.6658 6.6658 7.2837 7.2837 7.8524 7.8524 9.3297 9.3297 k = 0.5795 0.3115-0.0911 ( 2383 PWs) bands (ev): -5.1150 -5.1150 -5.0535 -5.0535 -2.1716 -2.1716 -1.2739 -1.2739 -0.0792 -0.0792 0.8149 0.8149 6.6647 6.6647 7.1970 7.1970 7.8684 7.8684 9.3244 9.3244 k = 0.5755 0.3093-0.0773 ( 2383 PWs) bands (ev): -5.1478 -5.1478 -5.0972 -5.0972 -2.0609 -2.0609 -1.2305 -1.2305 -0.0460 -0.0460 0.7850 0.7850 6.6553 6.6553 7.1080 7.1080 7.8957 7.8957 9.3271 9.3271 k = 0.5715 0.3072-0.0635 ( 2383 PWs) bands (ev): -5.1801 -5.1801 -5.1386 -5.1386 -1.9486 -1.9486 -1.1856 -1.1856 -0.0151 -0.0151 0.7523 0.7523 6.6377 6.6377 7.0177 7.0177 7.9343 7.9343 9.3369 9.3369 k = 0.5676 0.3051-0.0497 ( 2383 PWs) bands (ev): -5.2117 -5.2117 -5.1779 -5.1779 -1.8354 -1.8354 -1.1391 -1.1391 0.0133 0.0133 0.7169 0.7169 6.6124 6.6124 6.9272 6.9272 7.9836 7.9836 9.3527 9.3527 k = 0.5636 0.3029-0.0358 ( 2377 PWs) bands (ev): -5.2422 -5.2422 -5.2150 -5.2150 -1.7216 -1.7216 -1.0911 -1.0911 0.0389 0.0389 0.6789 0.6789 6.5803 6.5803 6.8375 6.8375 8.0426 8.0426 9.3733 9.3733 k = 0.5596 0.3008-0.0220 ( 2376 PWs) bands (ev): -5.2716 -5.2716 -5.2498 -5.2498 -1.6077 -1.6077 -1.0417 -1.0417 0.0615 0.0615 0.6384 0.6384 6.5422 6.5422 6.7492 6.7492 8.1105 8.1105 9.3399 9.3399 k = 0.5556 0.2987-0.0082 ( 2376 PWs) bands (ev): -5.2996 -5.2996 -5.2824 -5.2824 -1.4941 -1.4941 -0.9910 -0.9910 0.0806 0.0806 0.5954 0.5954 6.4993 6.4993 6.6633 6.6633 8.1861 8.1861 9.2915 9.2915 k = 0.5517 0.2965 0.0056 ( 2382 PWs) bands (ev): -5.3262 -5.3262 -5.3128 -5.3128 -1.3814 -1.3814 -0.9390 -0.9390 0.0960 0.0960 0.5500 0.5500 6.4527 6.4527 6.5804 6.5804 8.2686 8.2686 9.2518 9.2518 k = 0.5477 0.2944 0.0194 ( 2384 PWs) bands (ev): -5.3512 -5.3512 -5.3409 -5.3409 -1.2698 -1.2698 -0.8857 -0.8857 0.1074 0.1074 0.5025 0.5025 6.4036 6.4036 6.5010 6.5010 8.3570 8.3570 9.2214 9.2214 k = 0.5437 0.2922 0.0333 ( 2381 PWs) bands (ev): -5.3745 -5.3745 -5.3667 -5.3667 -1.1599 -1.1599 -0.8313 -0.8313 0.1144 0.1144 0.4529 0.4529 6.3532 6.3532 6.4258 6.4258 8.4505 8.4505 9.2003 9.2003 k = 0.5397 0.2901 0.0471 ( 2376 PWs) bands (ev): -5.3961 -5.3961 -5.3903 -5.3903 -1.0520 -1.0520 -0.7757 -0.7757 0.1167 0.1167 0.4014 0.4014 6.3026 6.3026 6.3553 6.3553 8.5482 8.5482 9.1887 9.1887 k = 0.5358 0.2880 0.0609 ( 2378 PWs) bands (ev): -5.4158 -5.4158 -5.4117 -5.4117 -0.9466 -0.9466 -0.7192 -0.7192 0.1139 0.1139 0.3482 0.3482 6.2528 6.2528 6.2899 6.2899 8.6493 8.6493 9.1862 9.1862 k = 0.5318 0.2858 0.0747 ( 2372 PWs) bands (ev): -5.4336 -5.4336 -5.4307 -5.4307 -0.8441 -0.8441 -0.6617 -0.6617 0.1057 0.1057 0.2935 0.2935 6.2050 6.2050 6.2302 6.2302 8.7529 8.7529 9.1928 9.1928 k = 0.5278 0.2837 0.0886 ( 2375 PWs) bands (ev): -5.4494 -5.4494 -5.4475 -5.4475 -0.7450 -0.7450 -0.6034 -0.6034 0.0918 0.0918 0.2374 0.2374 6.1601 6.1601 6.1765 6.1765 8.8581 8.8581 9.2079 9.2079 k = 0.5238 0.2816 0.1024 ( 2367 PWs) bands (ev): -5.4632 -5.4632 -5.4621 -5.4621 -0.6496 -0.6496 -0.5443 -0.5443 0.0720 0.0720 0.1801 0.1801 6.1192 6.1192 6.1291 6.1291 8.9640 8.9640 9.2314 9.2314 k = 0.5199 0.2794 0.1162 ( 2367 PWs) bands (ev): -5.4750 -5.4750 -5.4743 -5.4743 -0.5586 -0.5586 -0.4846 -0.4846 0.0460 0.0460 0.1217 0.1217 6.0829 6.0829 6.0885 6.0885 9.0691 9.0691 9.2627 9.2627 k = 0.5159 0.2773 0.1300 ( 2371 PWs) bands (ev): -5.4847 -5.4847 -5.4844 -5.4844 -0.4722 -0.4722 -0.4243 -0.4243 0.0136 0.0136 0.0624 0.0624 6.0522 6.0522 6.0550 6.0550 9.1722 9.1722 9.3015 9.3015 k = 0.5119 0.2752 0.1438 ( 2373 PWs) bands (ev): -5.4923 -5.4923 -5.4922 -5.4922 -0.3908 -0.3908 -0.3637 -0.3637 -0.0251 -0.0251 0.0024 0.0024 6.0275 6.0275 6.0287 6.0287 9.2714 9.2714 9.3473 9.3473 k = 0.5079 0.2730 0.1577 ( 2378 PWs) bands (ev): -5.4978 -5.4978 -5.4977 -5.4977 -0.3148 -0.3148 -0.3027 -0.3027 -0.0704 -0.0704 -0.0581 -0.0581 6.0094 6.0094 6.0098 6.0098 9.3646 9.3646 9.3999 9.3999 k = 0.5040 0.2709 0.1715 ( 2380 PWs) bands (ev): -5.5010 -5.5010 -5.5010 -5.5010 -0.2446 -0.2446 -0.2416 -0.2416 -0.1220 -0.1220 -0.1190 -0.1190 5.9984 5.9984 5.9985 5.9985 9.4496 9.4496 9.4588 9.4588 k = 0.5000 0.2687 0.1853 ( 2386 PWs) bands (ev): -5.5022 -5.5022 -5.5022 -5.5022 -0.1837 -0.1837 -0.1837 -0.1837 -0.1768 -0.1768 -0.1768 -0.1768 5.9947 5.9947 5.9947 5.9947 9.5208 9.5208 9.5208 9.5208 k = 0.5000-0.3307-0.2280 ( 2408 PWs) bands (ev): -5.2351 -5.2351 -5.2351 -5.2351 -0.6266 -0.6266 -0.6266 -0.6266 -0.2853 -0.2853 -0.2853 -0.2853 5.1018 5.1018 5.1018 5.1018 8.7798 8.7798 8.7798 8.7798 k = 0.5094-0.3211-0.2214 ( 2400 PWs) bands (ev): -5.2354 -5.2354 -5.2326 -5.2326 -0.6762 -0.6762 -0.5794 -0.5794 -0.3838 -0.3838 -0.1898 -0.1898 5.0733 5.0733 5.1385 5.1386 8.6950 8.6950 8.8691 8.8691 k = 0.5187-0.3115-0.2148 ( 2399 PWs) bands (ev): -5.2336 -5.2336 -5.2278 -5.2278 -0.7291 -0.7291 -0.5346 -0.5346 -0.4838 -0.4838 -0.0982 -0.0982 5.0533 5.0533 5.1832 5.1832 8.6148 8.6148 8.9627 8.9627 k = 0.5281-0.3019-0.2082 ( 2405 PWs) bands (ev): -5.2296 -5.2296 -5.2208 -5.2208 -0.7867 -0.7867 -0.5837 -0.5837 -0.4917 -0.4917 -0.0111 -0.0111 5.0420 5.0420 5.2353 5.2353 8.5394 8.5394 9.0602 9.0602 k = 0.5375-0.2924-0.2016 ( 2407 PWs) bands (ev): -5.2235 -5.2235 -5.2115 -5.2115 -0.8525 -0.8525 -0.6785 -0.6785 -0.4515 -0.4515 0.0712 0.0712 5.0395 5.0395 5.2946 5.2946 8.4691 8.4691 9.1617 9.1617 k = 0.5468-0.2828-0.1950 ( 2408 PWs) bands (ev): -5.2153 -5.2153 -5.1999 -5.1999 -0.9313 -0.9313 -0.7632 -0.7632 -0.4139 -0.4139 0.1485 0.1485 5.0459 5.0459 5.3607 5.3607 8.4040 8.4040 9.2668 9.2668 k = 0.5562-0.2732-0.1883 ( 2407 PWs) bands (ev): -5.2051 -5.2051 -5.1859 -5.1859 -1.0251 -1.0251 -0.8351 -0.8351 -0.3793 -0.3793 0.2207 0.2207 5.0611 5.0611 5.4331 5.4331 8.3444 8.3444 9.3755 9.3755 k = 0.5656-0.2636-0.1817 ( 2405 PWs) bands (ev): -5.1930 -5.1930 -5.1697 -5.1697 -1.1306 -1.1306 -0.8968 -0.8968 -0.3479 -0.3479 0.2877 0.2877 5.0848 5.0848 5.5114 5.5114 8.2905 8.2905 9.4876 9.4876 k = 0.5749-0.2540-0.1751 ( 2407 PWs) bands (ev): -5.1791 -5.1791 -5.1511 -5.1511 -1.2434 -1.2434 -0.9523 -0.9523 -0.3201 -0.3201 0.3498 0.3498 5.1168 5.1168 5.5953 5.5953 8.2424 8.2424 9.6029 9.6029 k = 0.5843-0.2444-0.1685 ( 2406 PWs) bands (ev): -5.1634 -5.1634 -5.1302 -5.1302 -1.3602 -1.3602 -1.0042 -1.0042 -0.2963 -0.2963 0.4073 0.4073 5.1565 5.1565 5.6844 5.6844 8.2004 8.2004 9.7212 9.7212 k = 0.5937-0.2348-0.1619 ( 2404 PWs) bands (ev): -5.1461 -5.1461 -5.1070 -5.1070 -1.4792 -1.4792 -1.0535 -1.0535 -0.2767 -0.2767 0.4603 0.4603 5.2033 5.2033 5.7783 5.7783 8.1645 8.1645 9.8424 9.8424 k = 0.6030-0.2252-0.1553 ( 2404 PWs) bands (ev): -5.1272 -5.1272 -5.0814 -5.0814 -1.5993 -1.5993 -1.1011 -1.1011 -0.2615 -0.2615 0.5093 0.5093 5.2565 5.2565 5.8767 5.8767 8.1349 8.1349 9.9663 9.9663 k = 0.6124-0.2156-0.1486 ( 2408 PWs) bands (ev): -5.1070 -5.1070 -5.0534 -5.0534 -1.7197 -1.7197 -1.1471 -1.1471 -0.2510 -0.2510 0.5546 0.5546 5.3153 5.3153 5.9793 5.9793 8.1116 8.1116 10.0926 10.0926 k = 0.6218-0.2060-0.1420 ( 2411 PWs) bands (ev): -5.0855 -5.0855 -5.0231 -5.0231 -1.8397 -1.8397 -1.1917 -1.1917 -0.2453 -0.2453 0.5967 0.5967 5.3787 5.3787 6.0856 6.0856 8.0945 8.0945 10.0270 10.0270 k = 0.6311-0.1964-0.1354 ( 2410 PWs) bands (ev): -5.0631 -5.0631 -4.9905 -4.9905 -1.9587 -1.9587 -1.2350 -1.2350 -0.2444 -0.2444 0.6359 0.6359 5.4459 5.4459 6.1953 6.1953 8.0835 8.0835 9.9615 9.9615 k = 0.6405-0.1868-0.1288 ( 2405 PWs) bands (ev): -5.0399 -5.0399 -4.9556 -4.9556 -2.0762 -2.0762 -1.2768 -1.2768 -0.2484 -0.2484 0.6726 0.6726 5.5159 5.5159 6.3081 6.3081 8.0782 8.0782 9.9033 9.9033 k = 0.6499-0.1772-0.1222 ( 2403 PWs) bands (ev): -5.0163 -5.0163 -4.9183 -4.9183 -2.1916 -2.1916 -1.3173 -1.3173 -0.2571 -0.2571 0.7070 0.7070 5.5877 5.5877 6.4238 6.4238 8.0781 8.0781 9.8532 9.8532 k = 0.6592-0.1676-0.1155 ( 2401 PWs) bands (ev): -4.9925 -4.9925 -4.8787 -4.8787 -2.3043 -2.3043 -1.3563 -1.3563 -0.2702 -0.2702 0.7393 0.7393 5.6604 5.6604 6.5417 6.5417 8.0826 8.0826 9.8118 9.8118 k = 0.6686-0.1580-0.1089 ( 2397 PWs) bands (ev): -4.9691 -4.9691 -4.8367 -4.8367 -2.4138 -2.4138 -1.3939 -1.3939 -0.2877 -0.2877 0.7696 0.7696 5.7332 5.7332 6.6618 6.6618 8.0907 8.0907 9.7797 9.7797 k = 0.6780-0.1484-0.1023 ( 2396 PWs) bands (ev): -4.9464 -4.9464 -4.7925 -4.7925 -2.5194 -2.5194 -1.4300 -1.4300 -0.3093 -0.3093 0.7982 0.7982 5.8053 5.8053 6.7834 6.7834 8.1013 8.1013 9.7576 9.7576 k = 0.6874-0.1388-0.0957 ( 2392 PWs) bands (ev): -4.9252 -4.9252 -4.7460 -4.7460 -2.6203 -2.6203 -1.4646 -1.4646 -0.3345 -0.3345 0.8250 0.8250 5.8762 5.8762 6.9063 6.9063 8.1133 8.1133 9.7461 9.7461 k = 0.6967-0.1292-0.0891 ( 2392 PWs) bands (ev): -4.9061 -4.9061 -4.6973 -4.6973 -2.7157 -2.7157 -1.4975 -1.4975 -0.3632 -0.3632 0.8500 0.8500 5.9454 5.9454 7.0299 7.0299 8.1252 8.1252 9.7456 9.7456 k = 0.7061-0.1196-0.0825 ( 2393 PWs) bands (ev): -4.8898 -4.8898 -4.6462 -4.6462 -2.8047 -2.8047 -1.5289 -1.5289 -0.3950 -0.3950 0.8735 0.8735 6.0123 6.0123 7.1537 7.1537 8.1358 8.1358 9.7563 9.7563 k = 0.7155-0.1100-0.0758 ( 2393 PWs) bands (ev): -4.8773 -4.8773 -4.5930 -4.5930 -2.8863 -2.8863 -1.5586 -1.5586 -0.4296 -0.4296 0.8954 0.8954 6.0768 6.0768 7.2772 7.2772 8.1438 8.1438 9.7780 9.7780 k = 0.7248-0.1004-0.0692 ( 2395 PWs) bands (ev): -4.8696 -4.8696 -4.5376 -4.5376 -2.9594 -2.9594 -1.5866 -1.5866 -0.4667 -0.4667 0.9157 0.9157 6.1386 6.1386 7.3998 7.3998 8.1482 8.1482 9.8098 9.8098 k = 0.7342-0.0908-0.0626 ( 2393 PWs) bands (ev): -4.8677 -4.8677 -4.4799 -4.4799 -3.0230 -3.0230 -1.6130 -1.6130 -0.5059 -0.5059 0.9344 0.9344 6.1977 6.1977 7.5207 7.5207 8.1483 8.1483 9.8507 9.8507 k = 0.7436-0.0812-0.0560 ( 2392 PWs) bands (ev): -4.8725 -4.8725 -4.4201 -4.4201 -3.0759 -3.0759 -1.6375 -1.6375 -0.5470 -0.5470 0.9517 0.9517 6.2540 6.2540 7.6393 7.6393 8.1435 8.1435 9.8989 9.8989 k = 0.7529-0.0716-0.0494 ( 2394 PWs) bands (ev): -4.8848 -4.8848 -4.3582 -4.3582 -3.1174 -3.1174 -1.6603 -1.6603 -0.5898 -0.5898 0.9675 0.9675 6.3075 6.3075 7.7547 7.7547 8.1336 8.1336 9.9524 9.9524 k = 0.7623-0.0620-0.0427 ( 2395 PWs) bands (ev): -4.9053 -4.9053 -4.2941 -4.2941 -3.1469 -3.1469 -1.6813 -1.6813 -0.6339 -0.6339 0.9820 0.9820 6.3583 6.3583 7.8661 7.8661 8.1184 8.1184 10.0088 10.0088 Writing output data file AlH3.save init_run : 0.12s CPU 0.23s WALL ( 1 calls) electrons : 38.14s CPU 39.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.13s CPU 39.04s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 313 calls) cegterg : 33.06s CPU 33.71s WALL ( 320 calls) Called by sum_band: Called by *egterg: h_psi : 22.26s CPU 22.79s WALL ( 5348 calls) s_psi : 0.70s CPU 0.74s WALL ( 5348 calls) g_psi : 0.05s CPU 0.05s WALL ( 4715 calls) cdiaghg : 10.80s CPU 11.15s WALL ( 5028 calls) cegterg:over : 0.88s CPU 0.83s WALL ( 4715 calls) cegterg:upda : 0.69s CPU 0.67s WALL ( 4715 calls) cegterg:last : 0.34s CPU 0.37s WALL ( 973 calls) cdiaghg:chol : 0.47s CPU 0.60s WALL ( 5028 calls) cdiaghg:inve : 0.14s CPU 0.12s WALL ( 5028 calls) cdiaghg:para : 0.72s CPU 0.80s WALL ( 10056 calls) Called by h_psi: h_psi:vloc : 20.63s CPU 21.08s WALL ( 5348 calls) h_psi:vnl : 1.60s CPU 1.69s WALL ( 5348 calls) add_vuspsi : 0.88s CPU 0.92s WALL ( 5348 calls) General routines calbec : 0.72s CPU 0.76s WALL ( 5348 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 19.40s CPU 19.88s WALL ( 267256 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.09s WALL ( 626 calls) Parallel routines fft_scatter : 6.72s CPU 6.81s WALL ( 267279 calls) PWSCF : 0m44.05s CPU 1m 1.74s WALL This run was terminated on: 19:27:41 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=