Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:42:44 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: ./Zr2Al.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 12 1157 1157 176 Max 43 43 13 1159 1159 178 Sum 1519 1519 435 41695 41695 6389 bravais-lattice index = 14 lattice parameter (alat) = 10.5307 a.u. unit-cell volume = 871.9596 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.530693 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.243617 celldm(5)= -0.243617 celldm(6)= -0.512767 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.512767 0.858528 0.000000 ) a(3) = ( -0.243617 -0.429264 0.869703 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.597263 0.574909 ) b(2) = ( 0.000000 1.164784 0.574909 ) b(3) = ( 0.000000 0.000000 1.149818 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2436167 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4292640 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2436167 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4292640 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 299 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 2) = ( 0.0000000 0.0000000 0.0174215), wk = 0.0033445 k( 3) = ( 0.0000000 0.0000000 0.0348430), wk = 0.0033445 k( 4) = ( 0.0000000 0.0000000 0.0522645), wk = 0.0033445 k( 5) = ( 0.0000000 0.0000000 0.0696859), wk = 0.0033445 k( 6) = ( 0.0000000 0.0000000 0.0871074), wk = 0.0033445 k( 7) = ( 0.0000000 0.0000000 0.1045289), wk = 0.0033445 k( 8) = ( 0.0000000 0.0000000 0.1219504), wk = 0.0033445 k( 9) = ( 0.0000000 0.0000000 0.1393719), wk = 0.0033445 k( 10) = ( 0.0000000 0.0000000 0.1567933), wk = 0.0033445 k( 11) = ( 0.0000000 0.0000000 0.1742148), wk = 0.0033445 k( 12) = ( 0.0000000 0.0000000 0.1916363), wk = 0.0033445 k( 13) = ( 0.0000000 0.0000000 0.2090578), wk = 0.0033445 k( 14) = ( 0.0000000 0.0000000 0.2264793), wk = 0.0033445 k( 15) = ( 0.0000000 0.0000000 0.2439007), wk = 0.0033445 k( 16) = ( 0.0000000 0.0000000 0.2613222), wk = 0.0033445 k( 17) = ( 0.0000000 0.0000000 0.2787437), wk = 0.0033445 k( 18) = ( 0.0000000 0.0000000 0.2961652), wk = 0.0033445 k( 19) = ( 0.0000000 0.0000000 0.3135867), wk = 0.0033445 k( 20) = ( 0.0000000 0.0000000 0.3310082), wk = 0.0033445 k( 21) = ( 0.0000000 0.0000000 0.3484296), wk = 0.0033445 k( 22) = ( 0.0000000 0.0000000 0.3658511), wk = 0.0033445 k( 23) = ( 0.0000000 0.0000000 0.3832726), wk = 0.0033445 k( 24) = ( 0.0000000 0.0000000 0.4006941), wk = 0.0033445 k( 25) = ( 0.0000000 0.0000000 0.4181156), wk = 0.0033445 k( 26) = ( 0.0000000 0.0000000 0.4355370), wk = 0.0033445 k( 27) = ( 0.0000000 0.0000000 0.4529585), wk = 0.0033445 k( 28) = ( 0.0000000 0.0000000 0.4703800), wk = 0.0033445 k( 29) = ( 0.0000000 0.0000000 0.4878015), wk = 0.0033445 k( 30) = ( 0.0000000 0.0000000 0.5052230), wk = 0.0033445 k( 31) = ( 0.0000000 0.0000000 0.5226445), wk = 0.0033445 k( 32) = ( 0.0000000 0.0000000 0.5400659), wk = 0.0033445 k( 33) = ( 0.0000000 0.0000000 0.5574874), wk = 0.0033445 k( 34) = ( 0.0000000 0.0000000 0.5749089), wk = 0.0033445 k( 35) = ( 0.0000000 0.0000000 0.5749089), wk = 0.0033445 k( 36) = ( -0.0151515 0.0085988 0.5749089), wk = 0.0033445 k( 37) = ( -0.0303030 0.0171976 0.5749089), wk = 0.0033445 k( 38) = ( -0.0454546 0.0257964 0.5749089), wk = 0.0033445 k( 39) = ( -0.0606061 0.0343953 0.5749089), wk = 0.0033445 k( 40) = ( -0.0757576 0.0429941 0.5749089), wk = 0.0033445 k( 41) = ( -0.0909091 0.0515929 0.5749089), wk = 0.0033445 k( 42) = ( -0.1060606 0.0601917 0.5749089), wk = 0.0033445 k( 43) = ( -0.1212121 0.0687905 0.5749089), wk = 0.0033445 k( 44) = ( -0.1363636 0.0773893 0.5749089), wk = 0.0033445 k( 45) = ( -0.1515151 0.0859882 0.5749089), wk = 0.0033445 k( 46) = ( -0.1666667 0.0945870 0.5749089), wk = 0.0033445 k( 47) = ( -0.1818182 0.1031858 0.5749089), wk = 0.0033445 k( 48) = ( -0.1969697 0.1117846 0.5749089), wk = 0.0033445 k( 49) = ( -0.2121212 0.1203834 0.5749089), wk = 0.0033445 k( 50) = ( -0.2272727 0.1289822 0.5749089), wk = 0.0033445 k( 51) = ( -0.2424242 0.1375810 0.5749089), wk = 0.0033445 k( 52) = ( -0.2575758 0.1461799 0.5749089), wk = 0.0033445 k( 53) = ( -0.2727273 0.1547787 0.5749089), wk = 0.0033445 k( 54) = ( -0.2878788 0.1633775 0.5749089), wk = 0.0033445 k( 55) = ( -0.3030303 0.1719763 0.5749089), wk = 0.0033445 k( 56) = ( -0.3181818 0.1805751 0.5749089), wk = 0.0033445 k( 57) = ( -0.3333333 0.1891739 0.5749089), wk = 0.0033445 k( 58) = ( -0.3484849 0.1977727 0.5749089), wk = 0.0033445 k( 59) = ( -0.3636364 0.2063716 0.5749089), wk = 0.0033445 k( 60) = ( -0.3787879 0.2149704 0.5749089), wk = 0.0033445 k( 61) = ( -0.3939394 0.2235692 0.5749089), wk = 0.0033445 k( 62) = ( -0.4090909 0.2321680 0.5749089), wk = 0.0033445 k( 63) = ( -0.4242424 0.2407668 0.5749089), wk = 0.0033445 k( 64) = ( -0.4393939 0.2493656 0.5749089), wk = 0.0033445 k( 65) = ( -0.4545455 0.2579645 0.5749089), wk = 0.0033445 k( 66) = ( -0.4696970 0.2665633 0.5749089), wk = 0.0033445 k( 67) = ( -0.4848485 0.2751621 0.5749089), wk = 0.0033445 k( 68) = ( -0.5000000 0.2837609 0.5749089), wk = 0.0033445 k( 69) = ( -0.5000000 0.2837609 0.5749089), wk = 0.0033445 k( 70) = ( -0.4891304 0.2775922 0.5624109), wk = 0.0033445 k( 71) = ( -0.4782609 0.2714235 0.5499129), wk = 0.0033445 k( 72) = ( -0.4673913 0.2652548 0.5374148), wk = 0.0033445 k( 73) = ( -0.4565217 0.2590860 0.5249168), wk = 0.0033445 k( 74) = ( -0.4456522 0.2529173 0.5124188), wk = 0.0033445 k( 75) = ( -0.4347826 0.2467486 0.4999208), wk = 0.0033445 k( 76) = ( -0.4239130 0.2405799 0.4874228), wk = 0.0033445 k( 77) = ( -0.4130435 0.2344112 0.4749247), wk = 0.0033445 k( 78) = ( -0.4021739 0.2282425 0.4624267), wk = 0.0033445 k( 79) = ( -0.3913044 0.2220737 0.4499287), wk = 0.0033445 k( 80) = ( -0.3804348 0.2159050 0.4374307), wk = 0.0033445 k( 81) = ( -0.3695652 0.2097363 0.4249327), wk = 0.0033445 k( 82) = ( -0.3586956 0.2035676 0.4124346), wk = 0.0033445 k( 83) = ( -0.3478261 0.1973989 0.3999366), wk = 0.0033445 k( 84) = ( -0.3369565 0.1912302 0.3874386), wk = 0.0033445 k( 85) = ( -0.3260870 0.1850615 0.3749406), wk = 0.0033445 k( 86) = ( -0.3152174 0.1788927 0.3624426), wk = 0.0033445 k( 87) = ( -0.3043478 0.1727240 0.3499446), wk = 0.0033445 k( 88) = ( -0.2934783 0.1665553 0.3374465), wk = 0.0033445 k( 89) = ( -0.2826087 0.1603866 0.3249485), wk = 0.0033445 k( 90) = ( -0.2717391 0.1542179 0.3124505), wk = 0.0033445 k( 91) = ( -0.2608696 0.1480492 0.2999525), wk = 0.0033445 k( 92) = ( -0.2500000 0.1418804 0.2874545), wk = 0.0033445 k( 93) = ( -0.2391304 0.1357117 0.2749564), wk = 0.0033445 k( 94) = ( -0.2282609 0.1295430 0.2624584), wk = 0.0033445 k( 95) = ( -0.2173913 0.1233743 0.2499604), wk = 0.0033445 k( 96) = ( -0.2065217 0.1172056 0.2374624), wk = 0.0033445 k( 97) = ( -0.1956522 0.1110369 0.2249643), wk = 0.0033445 k( 98) = ( -0.1847826 0.1048682 0.2124663), wk = 0.0033445 k( 99) = ( -0.1739130 0.0986994 0.1999683), wk = 0.0033445 k( 100) = ( -0.1630435 0.0925307 0.1874703), wk = 0.0033445 k( 101) = ( -0.1521739 0.0863620 0.1749723), wk = 0.0033445 k( 102) = ( -0.1413043 0.0801933 0.1624743), wk = 0.0033445 k( 103) = ( -0.1304348 0.0740246 0.1499762), wk = 0.0033445 k( 104) = ( -0.1195652 0.0678559 0.1374782), wk = 0.0033445 k( 105) = ( -0.1086957 0.0616872 0.1249802), wk = 0.0033445 k( 106) = ( -0.0978261 0.0555184 0.1124822), wk = 0.0033445 k( 107) = ( -0.0869565 0.0493497 0.0999842), wk = 0.0033445 k( 108) = ( -0.0760870 0.0431810 0.0874861), wk = 0.0033445 k( 109) = ( -0.0652174 0.0370123 0.0749881), wk = 0.0033445 k( 110) = ( -0.0543478 0.0308436 0.0624901), wk = 0.0033445 k( 111) = ( -0.0434783 0.0246749 0.0499921), wk = 0.0033445 k( 112) = ( -0.0326087 0.0185061 0.0374941), wk = 0.0033445 k( 113) = ( -0.0217391 0.0123374 0.0249960), wk = 0.0033445 k( 114) = ( -0.0108696 0.0061687 0.0124980), wk = 0.0033445 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 117) = ( 0.0087455 0.0154101 -0.0000000), wk = 0.0033445 k( 118) = ( 0.0174911 0.0308201 -0.0000000), wk = 0.0033445 k( 119) = ( 0.0262366 0.0462302 -0.0000000), wk = 0.0033445 k( 120) = ( 0.0349822 0.0616402 -0.0000000), wk = 0.0033445 k( 121) = ( 0.0437277 0.0770503 -0.0000000), wk = 0.0033445 k( 122) = ( 0.0524732 0.0924603 -0.0000000), wk = 0.0033445 k( 123) = ( 0.0612188 0.1078704 -0.0000000), wk = 0.0033445 k( 124) = ( 0.0699643 0.1232804 -0.0000000), wk = 0.0033445 k( 125) = ( 0.0787099 0.1386905 -0.0000000), wk = 0.0033445 k( 126) = ( 0.0874554 0.1541005 -0.0000000), wk = 0.0033445 k( 127) = ( 0.0962010 0.1695106 -0.0000000), wk = 0.0033445 k( 128) = ( 0.1049465 0.1849207 -0.0000000), wk = 0.0033445 k( 129) = ( 0.1136921 0.2003307 -0.0000000), wk = 0.0033445 k( 130) = ( 0.1224376 0.2157408 -0.0000000), wk = 0.0033445 k( 131) = ( 0.1311831 0.2311508 -0.0000000), wk = 0.0033445 k( 132) = ( 0.1399287 0.2465609 -0.0000000), wk = 0.0033445 k( 133) = ( 0.1486742 0.2619709 -0.0000000), wk = 0.0033445 k( 134) = ( 0.1574198 0.2773810 -0.0000000), wk = 0.0033445 k( 135) = ( 0.1661653 0.2927911 -0.0000000), wk = 0.0033445 k( 136) = ( 0.1749109 0.3082011 -0.0000000), wk = 0.0033445 k( 137) = ( 0.1836564 0.3236112 -0.0000000), wk = 0.0033445 k( 138) = ( 0.1924019 0.3390212 -0.0000000), wk = 0.0033445 k( 139) = ( 0.2011475 0.3544313 -0.0000000), wk = 0.0033445 k( 140) = ( 0.2098930 0.3698413 -0.0000000), wk = 0.0033445 k( 141) = ( 0.2186386 0.3852514 -0.0000000), wk = 0.0033445 k( 142) = ( 0.2273841 0.4006614 -0.0000000), wk = 0.0033445 k( 143) = ( 0.2361296 0.4160715 -0.0000000), wk = 0.0033445 k( 144) = ( 0.2448752 0.4314816 -0.0000000), wk = 0.0033445 k( 145) = ( 0.2536207 0.4468916 -0.0000000), wk = 0.0033445 k( 146) = ( 0.2623663 0.4623017 -0.0000000), wk = 0.0033445 k( 147) = ( 0.2711118 0.4777117 -0.0000000), wk = 0.0033445 k( 148) = ( 0.2798574 0.4931218 -0.0000000), wk = 0.0033445 k( 149) = ( 0.2886029 0.5085318 -0.0000000), wk = 0.0033445 k( 150) = ( 0.2973484 0.5239419 -0.0000000), wk = 0.0033445 k( 151) = ( 0.3060940 0.5393520 -0.0000000), wk = 0.0033445 k( 152) = ( 0.3148395 0.5547620 -0.0000000), wk = 0.0033445 k( 153) = ( 0.3235851 0.5701721 -0.0000000), wk = 0.0033445 k( 154) = ( 0.3323306 0.5855821 -0.0000000), wk = 0.0033445 k( 155) = ( 0.3410762 0.6009922 -0.0000000), wk = 0.0033445 k( 156) = ( 0.3498217 0.6164022 -0.0000000), wk = 0.0033445 k( 157) = ( 0.3585672 0.6318123 -0.0000000), wk = 0.0033445 k( 158) = ( 0.3673128 0.6472223 -0.0000000), wk = 0.0033445 k( 159) = ( 0.3760583 0.6626324 -0.0000000), wk = 0.0033445 k( 160) = ( 0.3848039 0.6780424 -0.0000000), wk = 0.0033445 k( 161) = ( 0.3935494 0.6934525 -0.0000000), wk = 0.0033445 k( 162) = ( 0.4022949 0.7088626 -0.0000000), wk = 0.0033445 k( 163) = ( 0.4110405 0.7242726 -0.0000000), wk = 0.0033445 k( 164) = ( 0.4110405 0.7242726 -0.0000000), wk = 0.0033445 k( 165) = ( 0.4068026 0.7168052 0.0151292), wk = 0.0033445 k( 166) = ( 0.4025647 0.7093378 0.0302584), wk = 0.0033445 k( 167) = ( 0.3983268 0.7018704 0.0453875), wk = 0.0033445 k( 168) = ( 0.3940889 0.6944030 0.0605167), wk = 0.0033445 k( 169) = ( 0.3898510 0.6869357 0.0756459), wk = 0.0033445 k( 170) = ( 0.3856131 0.6794683 0.0907751), wk = 0.0033445 k( 171) = ( 0.3813751 0.6720009 0.1059043), wk = 0.0033445 k( 172) = ( 0.3771372 0.6645335 0.1210334), wk = 0.0033445 k( 173) = ( 0.3728993 0.6570661 0.1361626), wk = 0.0033445 k( 174) = ( 0.3686614 0.6495987 0.1512918), wk = 0.0033445 k( 175) = ( 0.3644235 0.6421313 0.1664210), wk = 0.0033445 k( 176) = ( 0.3601856 0.6346639 0.1815502), wk = 0.0033445 k( 177) = ( 0.3559477 0.6271965 0.1966794), wk = 0.0033445 k( 178) = ( 0.3517098 0.6197291 0.2118085), wk = 0.0033445 k( 179) = ( 0.3474719 0.6122617 0.2269377), wk = 0.0033445 k( 180) = ( 0.3432340 0.6047943 0.2420669), wk = 0.0033445 k( 181) = ( 0.3389961 0.5973269 0.2571961), wk = 0.0033445 k( 182) = ( 0.3347582 0.5898596 0.2723253), wk = 0.0033445 k( 183) = ( 0.3305203 0.5823922 0.2874545), wk = 0.0033445 k( 184) = ( 0.3262823 0.5749248 0.3025836), wk = 0.0033445 k( 185) = ( 0.3220444 0.5674574 0.3177128), wk = 0.0033445 k( 186) = ( 0.3178065 0.5599900 0.3328420), wk = 0.0033445 k( 187) = ( 0.3135686 0.5525226 0.3479712), wk = 0.0033445 k( 188) = ( 0.3093307 0.5450552 0.3631004), wk = 0.0033445 k( 189) = ( 0.3050928 0.5375878 0.3782295), wk = 0.0033445 k( 190) = ( 0.3008549 0.5301204 0.3933587), wk = 0.0033445 k( 191) = ( 0.2966170 0.5226530 0.4084879), wk = 0.0033445 k( 192) = ( 0.2923791 0.5151856 0.4236171), wk = 0.0033445 k( 193) = ( 0.2881412 0.5077182 0.4387463), wk = 0.0033445 k( 194) = ( 0.2839033 0.5002508 0.4538754), wk = 0.0033445 k( 195) = ( 0.2796653 0.4927835 0.4690046), wk = 0.0033445 k( 196) = ( 0.2754275 0.4853161 0.4841338), wk = 0.0033445 k( 197) = ( 0.2711895 0.4778487 0.4992630), wk = 0.0033445 k( 198) = ( 0.2669516 0.4703813 0.5143922), wk = 0.0033445 k( 199) = ( 0.2627137 0.4629139 0.5295214), wk = 0.0033445 k( 200) = ( 0.2584758 0.4554465 0.5446505), wk = 0.0033445 k( 201) = ( 0.2542379 0.4479791 0.5597797), wk = 0.0033445 k( 202) = ( 0.2500000 0.4405117 0.5749089), wk = 0.0033445 k( 203) = ( 0.2500000 0.4405117 0.5749089), wk = 0.0033445 k( 204) = ( 0.2391304 0.4466804 0.5624109), wk = 0.0033445 k( 205) = ( 0.2282609 0.4528491 0.5499129), wk = 0.0033445 k( 206) = ( 0.2173913 0.4590179 0.5374148), wk = 0.0033445 k( 207) = ( 0.2065217 0.4651866 0.5249168), wk = 0.0033445 k( 208) = ( 0.1956522 0.4713553 0.5124188), wk = 0.0033445 k( 209) = ( 0.1847826 0.4775240 0.4999208), wk = 0.0033445 k( 210) = ( 0.1739130 0.4836927 0.4874228), wk = 0.0033445 k( 211) = ( 0.1630435 0.4898614 0.4749247), wk = 0.0033445 k( 212) = ( 0.1521739 0.4960302 0.4624267), wk = 0.0033445 k( 213) = ( 0.1413043 0.5021989 0.4499287), wk = 0.0033445 k( 214) = ( 0.1304348 0.5083676 0.4374307), wk = 0.0033445 k( 215) = ( 0.1195652 0.5145363 0.4249327), wk = 0.0033445 k( 216) = ( 0.1086957 0.5207050 0.4124346), wk = 0.0033445 k( 217) = ( 0.0978261 0.5268737 0.3999366), wk = 0.0033445 k( 218) = ( 0.0869565 0.5330424 0.3874386), wk = 0.0033445 k( 219) = ( 0.0760870 0.5392112 0.3749406), wk = 0.0033445 k( 220) = ( 0.0652174 0.5453799 0.3624426), wk = 0.0033445 k( 221) = ( 0.0543478 0.5515486 0.3499446), wk = 0.0033445 k( 222) = ( 0.0434783 0.5577173 0.3374465), wk = 0.0033445 k( 223) = ( 0.0326087 0.5638860 0.3249485), wk = 0.0033445 k( 224) = ( 0.0217391 0.5700547 0.3124505), wk = 0.0033445 k( 225) = ( 0.0108696 0.5762234 0.2999525), wk = 0.0033445 k( 226) = ( 0.0000000 0.5823922 0.2874545), wk = 0.0033445 k( 227) = ( 0.0000000 0.5823922 0.2874545), wk = 0.0033445 k( 228) = ( -0.0137013 0.5776628 0.2970363), wk = 0.0033445 k( 229) = ( -0.0274027 0.5729335 0.3066181), wk = 0.0033445 k( 230) = ( -0.0411041 0.5682041 0.3161999), wk = 0.0033445 k( 231) = ( -0.0548054 0.5634748 0.3257817), wk = 0.0033445 k( 232) = ( -0.0685068 0.5587454 0.3353635), wk = 0.0033445 k( 233) = ( -0.0822081 0.5540161 0.3449453), wk = 0.0033445 k( 234) = ( -0.0959094 0.5492867 0.3545272), wk = 0.0033445 k( 235) = ( -0.1096108 0.5445574 0.3641090), wk = 0.0033445 k( 236) = ( -0.1233121 0.5398280 0.3736908), wk = 0.0033445 k( 237) = ( -0.1370135 0.5350987 0.3832726), wk = 0.0033445 k( 238) = ( -0.1507149 0.5303693 0.3928544), wk = 0.0033445 k( 239) = ( -0.1644162 0.5256400 0.4024362), wk = 0.0033445 k( 240) = ( -0.1781176 0.5209106 0.4120180), wk = 0.0033445 k( 241) = ( -0.1918189 0.5161813 0.4215999), wk = 0.0033445 k( 242) = ( -0.2055202 0.5114519 0.4311817), wk = 0.0033445 k( 243) = ( -0.2192216 0.5067226 0.4407635), wk = 0.0033445 k( 244) = ( -0.2329229 0.5019932 0.4503453), wk = 0.0033445 k( 245) = ( -0.2466243 0.4972639 0.4599271), wk = 0.0033445 k( 246) = ( -0.2603257 0.4925345 0.4695089), wk = 0.0033445 k( 247) = ( -0.2740270 0.4878052 0.4790908), wk = 0.0033445 k( 248) = ( -0.2877284 0.4830758 0.4886726), wk = 0.0033445 k( 249) = ( -0.3014297 0.4783465 0.4982544), wk = 0.0033445 k( 250) = ( -0.3151311 0.4736172 0.5078362), wk = 0.0033445 k( 251) = ( -0.3288324 0.4688878 0.5174180), wk = 0.0033445 k( 252) = ( -0.3425338 0.4641585 0.5269998), wk = 0.0033445 k( 253) = ( -0.3562351 0.4594291 0.5365816), wk = 0.0033445 k( 254) = ( -0.3699364 0.4546998 0.5461635), wk = 0.0033445 k( 255) = ( -0.3836378 0.4499704 0.5557453), wk = 0.0033445 k( 256) = ( -0.3973391 0.4452411 0.5653271), wk = 0.0033445 k( 257) = ( -0.4110405 0.4405117 0.5749089), wk = 0.0033445 k( 258) = ( -0.4110405 0.4405117 0.5749089), wk = 0.0033445 k( 259) = ( -0.4191277 0.4262616 0.5749089), wk = 0.0033445 k( 260) = ( -0.4272149 0.4120116 0.5749089), wk = 0.0033445 k( 261) = ( -0.4353022 0.3977615 0.5749089), wk = 0.0033445 k( 262) = ( -0.4433894 0.3835114 0.5749089), wk = 0.0033445 k( 263) = ( -0.4514766 0.3692614 0.5749089), wk = 0.0033445 k( 264) = ( -0.4595639 0.3550113 0.5749089), wk = 0.0033445 k( 265) = ( -0.4676511 0.3407612 0.5749089), wk = 0.0033445 k( 266) = ( -0.4757383 0.3265111 0.5749089), wk = 0.0033445 k( 267) = ( -0.4838255 0.3122611 0.5749089), wk = 0.0033445 k( 268) = ( -0.4919128 0.2980110 0.5749089), wk = 0.0033445 k( 269) = ( -0.5000000 0.2837609 0.5749089), wk = 0.0033445 k( 270) = ( 0.0000000 0.0000000 0.5749089), wk = 0.0033445 k( 271) = ( 0.0086207 0.0151901 0.5749089), wk = 0.0033445 k( 272) = ( 0.0172414 0.0303801 0.5749089), wk = 0.0033445 k( 273) = ( 0.0258621 0.0455702 0.5749089), wk = 0.0033445 k( 274) = ( 0.0344828 0.0607602 0.5749089), wk = 0.0033445 k( 275) = ( 0.0431035 0.0759503 0.5749089), wk = 0.0033445 k( 276) = ( 0.0517241 0.0911404 0.5749089), wk = 0.0033445 k( 277) = ( 0.0603448 0.1063304 0.5749089), wk = 0.0033445 k( 278) = ( 0.0689655 0.1215205 0.5749089), wk = 0.0033445 k( 279) = ( 0.0775862 0.1367105 0.5749089), wk = 0.0033445 k( 280) = ( 0.0862069 0.1519006 0.5749089), wk = 0.0033445 k( 281) = ( 0.0948276 0.1670907 0.5749089), wk = 0.0033445 k( 282) = ( 0.1034483 0.1822807 0.5749089), wk = 0.0033445 k( 283) = ( 0.1120690 0.1974708 0.5749089), wk = 0.0033445 k( 284) = ( 0.1206897 0.2126608 0.5749089), wk = 0.0033445 k( 285) = ( 0.1293103 0.2278509 0.5749089), wk = 0.0033445 k( 286) = ( 0.1379310 0.2430409 0.5749089), wk = 0.0033445 k( 287) = ( 0.1465517 0.2582310 0.5749089), wk = 0.0033445 k( 288) = ( 0.1551724 0.2734211 0.5749089), wk = 0.0033445 k( 289) = ( 0.1637931 0.2886111 0.5749089), wk = 0.0033445 k( 290) = ( 0.1724138 0.3038012 0.5749089), wk = 0.0033445 k( 291) = ( 0.1810345 0.3189912 0.5749089), wk = 0.0033445 k( 292) = ( 0.1896552 0.3341813 0.5749089), wk = 0.0033445 k( 293) = ( 0.1982759 0.3493714 0.5749089), wk = 0.0033445 k( 294) = ( 0.2068966 0.3645614 0.5749089), wk = 0.0033445 k( 295) = ( 0.2155172 0.3797515 0.5749089), wk = 0.0033445 k( 296) = ( 0.2241379 0.3949415 0.5749089), wk = 0.0033445 k( 297) = ( 0.2327586 0.4101316 0.5749089), wk = 0.0033445 k( 298) = ( 0.2413793 0.4253217 0.5749089), wk = 0.0033445 k( 299) = ( 0.2500000 0.4405117 0.5749089), wk = 0.0033445 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 2) = ( 0.0000000 0.0000000 0.0151515), wk = 0.0033445 k( 3) = ( 0.0000000 0.0000000 0.0303030), wk = 0.0033445 k( 4) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0033445 k( 5) = ( 0.0000000 0.0000000 0.0606061), wk = 0.0033445 k( 6) = ( 0.0000000 0.0000000 0.0757576), wk = 0.0033445 k( 7) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0033445 k( 8) = ( 0.0000000 0.0000000 0.1060606), wk = 0.0033445 k( 9) = ( 0.0000000 0.0000000 0.1212121), wk = 0.0033445 k( 10) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0033445 k( 11) = ( 0.0000000 0.0000000 0.1515152), wk = 0.0033445 k( 12) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033445 k( 13) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0033445 k( 14) = ( 0.0000000 0.0000000 0.1969697), wk = 0.0033445 k( 15) = ( 0.0000000 0.0000000 0.2121212), wk = 0.0033445 k( 16) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0033445 k( 17) = ( 0.0000000 0.0000000 0.2424242), wk = 0.0033445 k( 18) = ( 0.0000000 0.0000000 0.2575758), wk = 0.0033445 k( 19) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0033445 k( 20) = ( 0.0000000 0.0000000 0.2878788), wk = 0.0033445 k( 21) = ( 0.0000000 0.0000000 0.3030303), wk = 0.0033445 k( 22) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0033445 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033445 k( 24) = ( 0.0000000 0.0000000 0.3484849), wk = 0.0033445 k( 25) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0033445 k( 26) = ( 0.0000000 0.0000000 0.3787879), wk = 0.0033445 k( 27) = ( 0.0000000 0.0000000 0.3939394), wk = 0.0033445 k( 28) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0033445 k( 29) = ( 0.0000000 0.0000000 0.4242424), wk = 0.0033445 k( 30) = ( 0.0000000 0.0000000 0.4393939), wk = 0.0033445 k( 31) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0033445 k( 32) = ( 0.0000000 0.0000000 0.4696970), wk = 0.0033445 k( 33) = ( 0.0000000 0.0000000 0.4848485), wk = 0.0033445 k( 34) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 35) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 36) = ( -0.0151515 0.0151515 0.5000000), wk = 0.0033445 k( 37) = ( -0.0303030 0.0303030 0.5000000), wk = 0.0033445 k( 38) = ( -0.0454546 0.0454546 0.5000000), wk = 0.0033445 k( 39) = ( -0.0606061 0.0606061 0.5000000), wk = 0.0033445 k( 40) = ( -0.0757576 0.0757576 0.5000000), wk = 0.0033445 k( 41) = ( -0.0909091 0.0909091 0.5000000), wk = 0.0033445 k( 42) = ( -0.1060606 0.1060606 0.5000000), wk = 0.0033445 k( 43) = ( -0.1212121 0.1212121 0.5000000), wk = 0.0033445 k( 44) = ( -0.1363636 0.1363636 0.5000000), wk = 0.0033445 k( 45) = ( -0.1515151 0.1515151 0.5000000), wk = 0.0033445 k( 46) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0033445 k( 47) = ( -0.1818182 0.1818182 0.5000000), wk = 0.0033445 k( 48) = ( -0.1969697 0.1969697 0.5000000), wk = 0.0033445 k( 49) = ( -0.2121212 0.2121212 0.5000000), wk = 0.0033445 k( 50) = ( -0.2272727 0.2272727 0.5000000), wk = 0.0033445 k( 51) = ( -0.2424242 0.2424242 0.5000000), wk = 0.0033445 k( 52) = ( -0.2575758 0.2575758 0.5000000), wk = 0.0033445 k( 53) = ( -0.2727273 0.2727273 0.5000000), wk = 0.0033445 k( 54) = ( -0.2878788 0.2878788 0.5000000), wk = 0.0033445 k( 55) = ( -0.3030303 0.3030303 0.5000000), wk = 0.0033445 k( 56) = ( -0.3181818 0.3181818 0.5000000), wk = 0.0033445 k( 57) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0033445 k( 58) = ( -0.3484849 0.3484849 0.5000000), wk = 0.0033445 k( 59) = ( -0.3636364 0.3636364 0.5000000), wk = 0.0033445 k( 60) = ( -0.3787879 0.3787879 0.5000000), wk = 0.0033445 k( 61) = ( -0.3939394 0.3939394 0.5000000), wk = 0.0033445 k( 62) = ( -0.4090909 0.4090909 0.5000000), wk = 0.0033445 k( 63) = ( -0.4242424 0.4242424 0.5000000), wk = 0.0033445 k( 64) = ( -0.4393939 0.4393939 0.5000000), wk = 0.0033445 k( 65) = ( -0.4545455 0.4545455 0.5000000), wk = 0.0033445 k( 66) = ( -0.4696970 0.4696970 0.5000000), wk = 0.0033445 k( 67) = ( -0.4848485 0.4848485 0.5000000), wk = 0.0033445 k( 68) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0033445 k( 69) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0033445 k( 70) = ( -0.4891304 0.4891304 0.4891304), wk = 0.0033445 k( 71) = ( -0.4782609 0.4782609 0.4782609), wk = 0.0033445 k( 72) = ( -0.4673913 0.4673913 0.4673913), wk = 0.0033445 k( 73) = ( -0.4565217 0.4565217 0.4565217), wk = 0.0033445 k( 74) = ( -0.4456522 0.4456522 0.4456522), wk = 0.0033445 k( 75) = ( -0.4347826 0.4347826 0.4347826), wk = 0.0033445 k( 76) = ( -0.4239130 0.4239130 0.4239130), wk = 0.0033445 k( 77) = ( -0.4130435 0.4130435 0.4130435), wk = 0.0033445 k( 78) = ( -0.4021739 0.4021739 0.4021739), wk = 0.0033445 k( 79) = ( -0.3913044 0.3913044 0.3913044), wk = 0.0033445 k( 80) = ( -0.3804348 0.3804348 0.3804348), wk = 0.0033445 k( 81) = ( -0.3695652 0.3695652 0.3695652), wk = 0.0033445 k( 82) = ( -0.3586956 0.3586956 0.3586957), wk = 0.0033445 k( 83) = ( -0.3478261 0.3478261 0.3478261), wk = 0.0033445 k( 84) = ( -0.3369565 0.3369565 0.3369565), wk = 0.0033445 k( 85) = ( -0.3260870 0.3260870 0.3260870), wk = 0.0033445 k( 86) = ( -0.3152174 0.3152174 0.3152174), wk = 0.0033445 k( 87) = ( -0.3043478 0.3043478 0.3043478), wk = 0.0033445 k( 88) = ( -0.2934783 0.2934783 0.2934783), wk = 0.0033445 k( 89) = ( -0.2826087 0.2826087 0.2826087), wk = 0.0033445 k( 90) = ( -0.2717391 0.2717391 0.2717391), wk = 0.0033445 k( 91) = ( -0.2608696 0.2608696 0.2608696), wk = 0.0033445 k( 92) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0033445 k( 93) = ( -0.2391304 0.2391304 0.2391304), wk = 0.0033445 k( 94) = ( -0.2282609 0.2282609 0.2282609), wk = 0.0033445 k( 95) = ( -0.2173913 0.2173913 0.2173913), wk = 0.0033445 k( 96) = ( -0.2065217 0.2065217 0.2065217), wk = 0.0033445 k( 97) = ( -0.1956522 0.1956522 0.1956522), wk = 0.0033445 k( 98) = ( -0.1847826 0.1847826 0.1847826), wk = 0.0033445 k( 99) = ( -0.1739130 0.1739130 0.1739130), wk = 0.0033445 k( 100) = ( -0.1630435 0.1630435 0.1630435), wk = 0.0033445 k( 101) = ( -0.1521739 0.1521739 0.1521739), wk = 0.0033445 k( 102) = ( -0.1413043 0.1413043 0.1413043), wk = 0.0033445 k( 103) = ( -0.1304348 0.1304348 0.1304348), wk = 0.0033445 k( 104) = ( -0.1195652 0.1195652 0.1195652), wk = 0.0033445 k( 105) = ( -0.1086957 0.1086956 0.1086957), wk = 0.0033445 k( 106) = ( -0.0978261 0.0978261 0.0978261), wk = 0.0033445 k( 107) = ( -0.0869565 0.0869565 0.0869565), wk = 0.0033445 k( 108) = ( -0.0760870 0.0760870 0.0760870), wk = 0.0033445 k( 109) = ( -0.0652174 0.0652174 0.0652174), wk = 0.0033445 k( 110) = ( -0.0543478 0.0543478 0.0543478), wk = 0.0033445 k( 111) = ( -0.0434783 0.0434783 0.0434783), wk = 0.0033445 k( 112) = ( -0.0326087 0.0326087 0.0326087), wk = 0.0033445 k( 113) = ( -0.0217391 0.0217391 0.0217391), wk = 0.0033445 k( 114) = ( -0.0108696 0.0108696 0.0108696), wk = 0.0033445 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 117) = ( 0.0087455 0.0087455 -0.0087455), wk = 0.0033445 k( 118) = ( 0.0174911 0.0174911 -0.0174911), wk = 0.0033445 k( 119) = ( 0.0262366 0.0262366 -0.0262366), wk = 0.0033445 k( 120) = ( 0.0349822 0.0349822 -0.0349822), wk = 0.0033445 k( 121) = ( 0.0437277 0.0437277 -0.0437277), wk = 0.0033445 k( 122) = ( 0.0524732 0.0524732 -0.0524732), wk = 0.0033445 k( 123) = ( 0.0612188 0.0612188 -0.0612188), wk = 0.0033445 k( 124) = ( 0.0699643 0.0699643 -0.0699643), wk = 0.0033445 k( 125) = ( 0.0787099 0.0787099 -0.0787099), wk = 0.0033445 k( 126) = ( 0.0874554 0.0874554 -0.0874554), wk = 0.0033445 k( 127) = ( 0.0962010 0.0962010 -0.0962010), wk = 0.0033445 k( 128) = ( 0.1049465 0.1049465 -0.1049465), wk = 0.0033445 k( 129) = ( 0.1136921 0.1136921 -0.1136921), wk = 0.0033445 k( 130) = ( 0.1224376 0.1224376 -0.1224376), wk = 0.0033445 k( 131) = ( 0.1311831 0.1311831 -0.1311831), wk = 0.0033445 k( 132) = ( 0.1399287 0.1399287 -0.1399287), wk = 0.0033445 k( 133) = ( 0.1486742 0.1486742 -0.1486742), wk = 0.0033445 k( 134) = ( 0.1574198 0.1574198 -0.1574198), wk = 0.0033445 k( 135) = ( 0.1661653 0.1661653 -0.1661653), wk = 0.0033445 k( 136) = ( 0.1749109 0.1749109 -0.1749109), wk = 0.0033445 k( 137) = ( 0.1836564 0.1836564 -0.1836564), wk = 0.0033445 k( 138) = ( 0.1924019 0.1924019 -0.1924019), wk = 0.0033445 k( 139) = ( 0.2011475 0.2011475 -0.2011475), wk = 0.0033445 k( 140) = ( 0.2098930 0.2098930 -0.2098930), wk = 0.0033445 k( 141) = ( 0.2186386 0.2186386 -0.2186386), wk = 0.0033445 k( 142) = ( 0.2273841 0.2273841 -0.2273841), wk = 0.0033445 k( 143) = ( 0.2361296 0.2361296 -0.2361296), wk = 0.0033445 k( 144) = ( 0.2448752 0.2448752 -0.2448752), wk = 0.0033445 k( 145) = ( 0.2536207 0.2536207 -0.2536207), wk = 0.0033445 k( 146) = ( 0.2623663 0.2623663 -0.2623663), wk = 0.0033445 k( 147) = ( 0.2711118 0.2711118 -0.2711118), wk = 0.0033445 k( 148) = ( 0.2798574 0.2798574 -0.2798574), wk = 0.0033445 k( 149) = ( 0.2886029 0.2886029 -0.2886029), wk = 0.0033445 k( 150) = ( 0.2973484 0.2973484 -0.2973484), wk = 0.0033445 k( 151) = ( 0.3060940 0.3060940 -0.3060940), wk = 0.0033445 k( 152) = ( 0.3148395 0.3148395 -0.3148395), wk = 0.0033445 k( 153) = ( 0.3235851 0.3235851 -0.3235851), wk = 0.0033445 k( 154) = ( 0.3323306 0.3323306 -0.3323306), wk = 0.0033445 k( 155) = ( 0.3410762 0.3410762 -0.3410762), wk = 0.0033445 k( 156) = ( 0.3498217 0.3498217 -0.3498217), wk = 0.0033445 k( 157) = ( 0.3585672 0.3585672 -0.3585672), wk = 0.0033445 k( 158) = ( 0.3673128 0.3673128 -0.3673128), wk = 0.0033445 k( 159) = ( 0.3760583 0.3760583 -0.3760583), wk = 0.0033445 k( 160) = ( 0.3848039 0.3848039 -0.3848039), wk = 0.0033445 k( 161) = ( 0.3935494 0.3935494 -0.3935494), wk = 0.0033445 k( 162) = ( 0.4022949 0.4022950 -0.4022950), wk = 0.0033445 k( 163) = ( 0.4110405 0.4110405 -0.4110405), wk = 0.0033445 k( 164) = ( 0.4110405 0.4110405 -0.4110405), wk = 0.0033445 k( 165) = ( 0.4068026 0.4068026 -0.3936447), wk = 0.0033445 k( 166) = ( 0.4025647 0.4025647 -0.3762489), wk = 0.0033445 k( 167) = ( 0.3983268 0.3983268 -0.3588531), wk = 0.0033445 k( 168) = ( 0.3940889 0.3940889 -0.3414573), wk = 0.0033445 k( 169) = ( 0.3898510 0.3898510 -0.3240615), wk = 0.0033445 k( 170) = ( 0.3856131 0.3856130 -0.3066657), wk = 0.0033445 k( 171) = ( 0.3813751 0.3813751 -0.2892699), wk = 0.0033445 k( 172) = ( 0.3771372 0.3771372 -0.2718741), wk = 0.0033445 k( 173) = ( 0.3728993 0.3728993 -0.2544783), wk = 0.0033445 k( 174) = ( 0.3686614 0.3686614 -0.2370825), wk = 0.0033445 k( 175) = ( 0.3644235 0.3644235 -0.2196867), wk = 0.0033445 k( 176) = ( 0.3601856 0.3601856 -0.2022909), wk = 0.0033445 k( 177) = ( 0.3559477 0.3559477 -0.1848951), wk = 0.0033445 k( 178) = ( 0.3517098 0.3517098 -0.1674993), wk = 0.0033445 k( 179) = ( 0.3474719 0.3474719 -0.1501035), wk = 0.0033445 k( 180) = ( 0.3432340 0.3432340 -0.1327077), wk = 0.0033445 k( 181) = ( 0.3389961 0.3389961 -0.1153119), wk = 0.0033445 k( 182) = ( 0.3347582 0.3347582 -0.0979161), wk = 0.0033445 k( 183) = ( 0.3305203 0.3305203 -0.0805203), wk = 0.0033445 k( 184) = ( 0.3262823 0.3262823 -0.0631245), wk = 0.0033445 k( 185) = ( 0.3220444 0.3220444 -0.0457286), wk = 0.0033445 k( 186) = ( 0.3178065 0.3178065 -0.0283328), wk = 0.0033445 k( 187) = ( 0.3135686 0.3135686 -0.0109370), wk = 0.0033445 k( 188) = ( 0.3093307 0.3093307 0.0064588), wk = 0.0033445 k( 189) = ( 0.3050928 0.3050928 0.0238546), wk = 0.0033445 k( 190) = ( 0.3008549 0.3008549 0.0412504), wk = 0.0033445 k( 191) = ( 0.2966170 0.2966170 0.0586462), wk = 0.0033445 k( 192) = ( 0.2923791 0.2923791 0.0760420), wk = 0.0033445 k( 193) = ( 0.2881412 0.2881412 0.0934378), wk = 0.0033445 k( 194) = ( 0.2839033 0.2839033 0.1108336), wk = 0.0033445 k( 195) = ( 0.2796653 0.2796653 0.1282294), wk = 0.0033445 k( 196) = ( 0.2754275 0.2754275 0.1456252), wk = 0.0033445 k( 197) = ( 0.2711895 0.2711895 0.1630210), wk = 0.0033445 k( 198) = ( 0.2669516 0.2669516 0.1804168), wk = 0.0033445 k( 199) = ( 0.2627137 0.2627137 0.1978126), wk = 0.0033445 k( 200) = ( 0.2584758 0.2584758 0.2152084), wk = 0.0033445 k( 201) = ( 0.2542379 0.2542379 0.2326042), wk = 0.0033445 k( 202) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033445 k( 203) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033445 k( 204) = ( 0.2391304 0.2608696 0.2391304), wk = 0.0033445 k( 205) = ( 0.2282609 0.2717391 0.2282609), wk = 0.0033445 k( 206) = ( 0.2173913 0.2826087 0.2173913), wk = 0.0033445 k( 207) = ( 0.2065217 0.2934783 0.2065217), wk = 0.0033445 k( 208) = ( 0.1956522 0.3043478 0.1956522), wk = 0.0033445 k( 209) = ( 0.1847826 0.3152174 0.1847826), wk = 0.0033445 k( 210) = ( 0.1739130 0.3260870 0.1739130), wk = 0.0033445 k( 211) = ( 0.1630435 0.3369565 0.1630435), wk = 0.0033445 k( 212) = ( 0.1521739 0.3478261 0.1521739), wk = 0.0033445 k( 213) = ( 0.1413043 0.3586956 0.1413044), wk = 0.0033445 k( 214) = ( 0.1304348 0.3695652 0.1304348), wk = 0.0033445 k( 215) = ( 0.1195652 0.3804348 0.1195652), wk = 0.0033445 k( 216) = ( 0.1086957 0.3913043 0.1086956), wk = 0.0033445 k( 217) = ( 0.0978261 0.4021739 0.0978261), wk = 0.0033445 k( 218) = ( 0.0869565 0.4130435 0.0869565), wk = 0.0033445 k( 219) = ( 0.0760870 0.4239130 0.0760870), wk = 0.0033445 k( 220) = ( 0.0652174 0.4347826 0.0652174), wk = 0.0033445 k( 221) = ( 0.0543478 0.4456522 0.0543478), wk = 0.0033445 k( 222) = ( 0.0434783 0.4565217 0.0434783), wk = 0.0033445 k( 223) = ( 0.0326087 0.4673913 0.0326087), wk = 0.0033445 k( 224) = ( 0.0217391 0.4782609 0.0217391), wk = 0.0033445 k( 225) = ( 0.0108696 0.4891304 0.0108696), wk = 0.0033445 k( 226) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033445 k( 227) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033445 k( 228) = ( -0.0137013 0.5029653 0.0137013), wk = 0.0033445 k( 229) = ( -0.0274027 0.5059306 0.0274027), wk = 0.0033445 k( 230) = ( -0.0411041 0.5088959 0.0411040), wk = 0.0033445 k( 231) = ( -0.0548054 0.5118613 0.0548054), wk = 0.0033445 k( 232) = ( -0.0685068 0.5148266 0.0685068), wk = 0.0033445 k( 233) = ( -0.0822081 0.5177919 0.0822081), wk = 0.0033445 k( 234) = ( -0.0959094 0.5207572 0.0959094), wk = 0.0033445 k( 235) = ( -0.1096108 0.5237225 0.1096108), wk = 0.0033445 k( 236) = ( -0.1233121 0.5266878 0.1233121), wk = 0.0033445 k( 237) = ( -0.1370135 0.5296532 0.1370135), wk = 0.0033445 k( 238) = ( -0.1507149 0.5326185 0.1507149), wk = 0.0033445 k( 239) = ( -0.1644162 0.5355838 0.1644162), wk = 0.0033445 k( 240) = ( -0.1781176 0.5385491 0.1781176), wk = 0.0033445 k( 241) = ( -0.1918189 0.5415144 0.1918189), wk = 0.0033445 k( 242) = ( -0.2055202 0.5444798 0.2055202), wk = 0.0033445 k( 243) = ( -0.2192216 0.5474451 0.2192216), wk = 0.0033445 k( 244) = ( -0.2329229 0.5504104 0.2329229), wk = 0.0033445 k( 245) = ( -0.2466243 0.5533757 0.2466243), wk = 0.0033445 k( 246) = ( -0.2603257 0.5563410 0.2603257), wk = 0.0033445 k( 247) = ( -0.2740270 0.5593063 0.2740270), wk = 0.0033445 k( 248) = ( -0.2877284 0.5622717 0.2877284), wk = 0.0033445 k( 249) = ( -0.3014297 0.5652370 0.3014297), wk = 0.0033445 k( 250) = ( -0.3151311 0.5682023 0.3151311), wk = 0.0033445 k( 251) = ( -0.3288324 0.5711676 0.3288324), wk = 0.0033445 k( 252) = ( -0.3425338 0.5741329 0.3425338), wk = 0.0033445 k( 253) = ( -0.3562351 0.5770982 0.3562351), wk = 0.0033445 k( 254) = ( -0.3699364 0.5800636 0.3699364), wk = 0.0033445 k( 255) = ( -0.3836378 0.5830289 0.3836378), wk = 0.0033445 k( 256) = ( -0.3973391 0.5859942 0.3973391), wk = 0.0033445 k( 257) = ( -0.4110405 0.5889595 0.4110405), wk = 0.0033445 k( 258) = ( -0.4110405 0.5889595 0.4110405), wk = 0.0033445 k( 259) = ( -0.4191277 0.5808723 0.4191277), wk = 0.0033445 k( 260) = ( -0.4272149 0.5727850 0.4272149), wk = 0.0033445 k( 261) = ( -0.4353022 0.5646978 0.4353022), wk = 0.0033445 k( 262) = ( -0.4433894 0.5566106 0.4433894), wk = 0.0033445 k( 263) = ( -0.4514766 0.5485234 0.4514766), wk = 0.0033445 k( 264) = ( -0.4595639 0.5404361 0.4595639), wk = 0.0033445 k( 265) = ( -0.4676511 0.5323489 0.4676511), wk = 0.0033445 k( 266) = ( -0.4757383 0.5242617 0.4757383), wk = 0.0033445 k( 267) = ( -0.4838255 0.5161745 0.4838255), wk = 0.0033445 k( 268) = ( -0.4919128 0.5080872 0.4919128), wk = 0.0033445 k( 269) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0033445 k( 270) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 271) = ( 0.0086207 0.0086207 0.4913793), wk = 0.0033445 k( 272) = ( 0.0172414 0.0172414 0.4827586), wk = 0.0033445 k( 273) = ( 0.0258621 0.0258621 0.4741379), wk = 0.0033445 k( 274) = ( 0.0344828 0.0344828 0.4655172), wk = 0.0033445 k( 275) = ( 0.0431035 0.0431035 0.4568966), wk = 0.0033445 k( 276) = ( 0.0517241 0.0517241 0.4482759), wk = 0.0033445 k( 277) = ( 0.0603448 0.0603448 0.4396552), wk = 0.0033445 k( 278) = ( 0.0689655 0.0689655 0.4310345), wk = 0.0033445 k( 279) = ( 0.0775862 0.0775862 0.4224138), wk = 0.0033445 k( 280) = ( 0.0862069 0.0862069 0.4137931), wk = 0.0033445 k( 281) = ( 0.0948276 0.0948276 0.4051724), wk = 0.0033445 k( 282) = ( 0.1034483 0.1034483 0.3965517), wk = 0.0033445 k( 283) = ( 0.1120690 0.1120690 0.3879310), wk = 0.0033445 k( 284) = ( 0.1206897 0.1206897 0.3793103), wk = 0.0033445 k( 285) = ( 0.1293103 0.1293103 0.3706897), wk = 0.0033445 k( 286) = ( 0.1379310 0.1379310 0.3620690), wk = 0.0033445 k( 287) = ( 0.1465517 0.1465517 0.3534483), wk = 0.0033445 k( 288) = ( 0.1551724 0.1551724 0.3448276), wk = 0.0033445 k( 289) = ( 0.1637931 0.1637931 0.3362069), wk = 0.0033445 k( 290) = ( 0.1724138 0.1724138 0.3275862), wk = 0.0033445 k( 291) = ( 0.1810345 0.1810345 0.3189655), wk = 0.0033445 k( 292) = ( 0.1896552 0.1896552 0.3103448), wk = 0.0033445 k( 293) = ( 0.1982759 0.1982759 0.3017241), wk = 0.0033445 k( 294) = ( 0.2068966 0.2068965 0.2931034), wk = 0.0033445 k( 295) = ( 0.2155172 0.2155172 0.2844828), wk = 0.0033445 k( 296) = ( 0.2241379 0.2241379 0.2758621), wk = 0.0033445 k( 297) = ( 0.2327586 0.2327586 0.2672414), wk = 0.0033445 k( 298) = ( 0.2413793 0.2413793 0.2586207), wk = 0.0033445 k( 299) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033445 Dense grid: 41695 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 298, 30) NL pseudopotentials 0.30 Mb ( 149, 132) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1159) G-vector shells 0.00 Mb ( 526) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 298, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.12 Mb ( 132, 2, 30) The potential is recalculated from file : ./Zr2Al.save/charge-density.dat Starting wfc are 88 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.7 secs Computing kpt #: 7 total cpu time spent up to now is 5.4 secs Computing kpt #: 8 total cpu time spent up to now is 6.2 secs Computing kpt #: 9 total cpu time spent up to now is 6.9 secs Computing kpt #: 10 total cpu time spent up to now is 7.9 secs Computing kpt #: 11 total cpu time spent up to now is 8.8 secs Computing kpt #: 12 total cpu time spent up to now is 9.8 secs Computing kpt #: 13 total cpu time spent up to now is 10.8 secs Computing kpt #: 14 total cpu time spent up to now is 11.6 secs Computing kpt #: 15 total cpu time spent up to now is 12.5 secs Computing kpt #: 16 total cpu time spent up to now is 13.3 secs Computing kpt #: 17 total cpu time spent up to now is 14.3 secs Computing kpt #: 18 total cpu time spent up to now is 15.3 secs Computing kpt #: 19 total cpu time spent up to now is 16.3 secs Computing kpt #: 20 total cpu time spent up to now is 17.0 secs Computing kpt #: 21 total cpu time spent up to now is 17.6 secs Computing kpt #: 22 total cpu time spent up to now is 18.2 secs Computing kpt #: 23 total cpu time spent up to now is 18.8 secs Computing kpt #: 24 total cpu time spent up to now is 19.4 secs Computing kpt #: 25 total cpu time spent up to now is 19.9 secs Computing kpt #: 26 total cpu time spent up to now is 20.5 secs Computing kpt #: 27 total cpu time spent up to now is 21.0 secs Computing kpt #: 28 total cpu time spent up to now is 21.5 secs Computing kpt #: 29 total cpu time spent up to now is 22.1 secs Computing kpt #: 30 total cpu time spent up to now is 22.6 secs Computing kpt #: 31 total cpu time spent up to now is 23.1 secs Computing kpt #: 32 total cpu time spent up to now is 23.6 secs Computing kpt #: 33 total cpu time spent up to now is 24.1 secs Computing kpt #: 34 total cpu time spent up to now is 24.6 secs Computing kpt #: 35 total cpu time spent up to now is 25.1 secs Computing kpt #: 36 total cpu time spent up to now is 25.6 secs Computing kpt #: 37 total cpu time spent up to now is 26.1 secs Computing kpt #: 38 total cpu time spent up to now is 26.6 secs Computing kpt #: 39 total cpu time spent up to now is 27.1 secs Computing kpt #: 40 total cpu time spent up to now is 27.6 secs Computing kpt #: 41 total cpu time spent up to now is 28.1 secs Computing kpt #: 42 total cpu time spent up to now is 28.6 secs Computing kpt #: 43 total cpu time spent up to now is 29.1 secs Computing kpt #: 44 total cpu time spent up to now is 29.5 secs Computing kpt #: 45 total cpu time spent up to now is 30.0 secs Computing kpt #: 46 total cpu time spent up to now is 30.5 secs Computing kpt #: 47 total cpu time spent up to now is 30.9 secs Computing kpt #: 48 total cpu time spent up to now is 31.4 secs Computing kpt #: 49 total cpu time spent up to now is 31.9 secs Computing kpt #: 50 total cpu time spent up to now is 32.4 secs Computing kpt #: 51 total cpu time spent up to now is 33.0 secs Computing kpt #: 52 total cpu time spent up to now is 33.5 secs Computing kpt #: 53 total cpu time spent up to now is 34.1 secs Computing kpt #: 54 total cpu time spent up to now is 34.6 secs Computing kpt #: 55 total cpu time spent up to now is 35.2 secs Computing kpt #: 56 total cpu time spent up to now is 35.8 secs Computing kpt #: 57 total cpu time spent up to now is 36.5 secs Computing kpt #: 58 total cpu time spent up to now is 37.1 secs Computing kpt #: 59 total cpu time spent up to now is 37.9 secs Computing kpt #: 60 total cpu time spent up to now is 38.6 secs Computing kpt #: 61 total cpu time spent up to now is 39.5 secs Computing kpt #: 62 total cpu time spent up to now is 40.4 secs Computing kpt #: 63 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 41.5 secs Computing kpt #: 64 total cpu time spent up to now is 42.6 secs Computing kpt #: 65 total cpu time spent up to now is 43.5 secs Computing kpt #: 66 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 44.6 secs Computing kpt #: 67 total cpu time spent up to now is 45.6 secs Computing kpt #: 68 total cpu time spent up to now is 46.3 secs Computing kpt #: 69 total cpu time spent up to now is 47.1 secs Computing kpt #: 70 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 48.1 secs Computing kpt #: 71 total cpu time spent up to now is 49.0 secs Computing kpt #: 72 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 50.1 secs Computing kpt #: 73 total cpu time spent up to now is 51.1 secs Computing kpt #: 74 total cpu time spent up to now is 51.8 secs Computing kpt #: 75 total cpu time spent up to now is 52.7 secs Computing kpt #: 76 total cpu time spent up to now is 53.4 secs Computing kpt #: 77 total cpu time spent up to now is 54.0 secs Computing kpt #: 78 total cpu time spent up to now is 54.7 secs Computing kpt #: 79 total cpu time spent up to now is 55.4 secs Computing kpt #: 80 total cpu time spent up to now is 56.0 secs Computing kpt #: 81 total cpu time spent up to now is 56.7 secs Computing kpt #: 82 total cpu time spent up to now is 57.3 secs Computing kpt #: 83 total cpu time spent up to now is 58.0 secs Computing kpt #: 84 total cpu time spent up to now is 58.6 secs Computing kpt #: 85 total cpu time spent up to now is 59.3 secs Computing kpt #: 86 total cpu time spent up to now is 59.9 secs Computing kpt #: 87 total cpu time spent up to now is 60.6 secs Computing kpt #: 88 total cpu time spent up to now is 61.4 secs Computing kpt #: 89 total cpu time spent up to now is 62.2 secs Computing kpt #: 90 total cpu time spent up to now is 62.9 secs Computing kpt #: 91 total cpu time spent up to now is 65.5 secs Computing kpt #: 92 total cpu time spent up to now is 66.3 secs Computing kpt #: 93 total cpu time spent up to now is 67.0 secs Computing kpt #: 94 total cpu time spent up to now is 67.7 secs Computing kpt #: 95 total cpu time spent up to now is 68.3 secs Computing kpt #: 96 total cpu time spent up to now is 68.9 secs Computing kpt #: 97 total cpu time spent up to now is 69.5 secs Computing kpt #: 98 total cpu time spent up to now is 70.1 secs Computing kpt #: 99 total cpu time spent up to now is 70.8 secs Computing kpt #: 100 total cpu time spent up to now is 71.6 secs Computing kpt #: 101 total cpu time spent up to now is 72.4 secs Computing kpt #: 102 total cpu time spent up to now is 73.3 secs Computing kpt #: 103 total cpu time spent up to now is 74.2 secs Computing kpt #: 104 total cpu time spent up to now is 75.2 secs Computing kpt #: 105 total cpu time spent up to now is 76.1 secs Computing kpt #: 106 total cpu time spent up to now is 77.1 secs Computing kpt #: 107 total cpu time spent up to now is 77.9 secs Computing kpt #: 108 total cpu time spent up to now is 78.6 secs Computing kpt #: 109 total cpu time spent up to now is 79.3 secs Computing kpt #: 110 total cpu time spent up to now is 79.8 secs Computing kpt #: 111 total cpu time spent up to now is 80.4 secs Computing kpt #: 112 total cpu time spent up to now is 81.0 secs Computing kpt #: 113 total cpu time spent up to now is 81.5 secs Computing kpt #: 114 total cpu time spent up to now is 82.0 secs Computing kpt #: 115 total cpu time spent up to now is 82.6 secs Computing kpt #: 116 total cpu time spent up to now is 83.3 secs Computing kpt #: 117 total cpu time spent up to now is 83.8 secs Computing kpt #: 118 total cpu time spent up to now is 84.3 secs Computing kpt #: 119 total cpu time spent up to now is 84.8 secs Computing kpt #: 120 total cpu time spent up to now is 85.3 secs Computing kpt #: 121 total cpu time spent up to now is 85.8 secs Computing kpt #: 122 total cpu time spent up to now is 86.3 secs Computing kpt #: 123 total cpu time spent up to now is 86.8 secs Computing kpt #: 124 total cpu time spent up to now is 87.2 secs Computing kpt #: 125 total cpu time spent up to now is 87.7 secs Computing kpt #: 126 total cpu time spent up to now is 88.1 secs Computing kpt #: 127 total cpu time spent up to now is 88.6 secs Computing kpt #: 128 total cpu time spent up to now is 89.0 secs Computing kpt #: 129 total cpu time spent up to now is 89.5 secs Computing kpt #: 130 total cpu time spent up to now is 89.9 secs Computing kpt #: 131 total cpu time spent up to now is 90.4 secs Computing kpt #: 132 total cpu time spent up to now is 90.8 secs Computing kpt #: 133 total cpu time spent up to now is 91.2 secs Computing kpt #: 134 total cpu time spent up to now is 91.7 secs Computing kpt #: 135 total cpu time spent up to now is 92.1 secs Computing kpt #: 136 total cpu time spent up to now is 92.5 secs Computing kpt #: 137 total cpu time spent up to now is 93.0 secs Computing kpt #: 138 total cpu time spent up to now is 93.4 secs Computing kpt #: 139 total cpu time spent up to now is 93.8 secs Computing kpt #: 140 total cpu time spent up to now is 94.3 secs Computing kpt #: 141 total cpu time spent up to now is 94.8 secs Computing kpt #: 142 total cpu time spent up to now is 95.3 secs Computing kpt #: 143 total cpu time spent up to now is 95.8 secs Computing kpt #: 144 total cpu time spent up to now is 96.3 secs Computing kpt #: 145 total cpu time spent up to now is 97.0 secs Computing kpt #: 146 total cpu time spent up to now is 97.9 secs Computing kpt #: 147 total cpu time spent up to now is 98.8 secs Computing kpt #: 148 total cpu time spent up to now is 99.4 secs Computing kpt #: 149 total cpu time spent up to now is 100.3 secs Computing kpt #: 150 total cpu time spent up to now is 101.1 secs Computing kpt #: 151 total cpu time spent up to now is 101.8 secs Computing kpt #: 152 total cpu time spent up to now is 102.5 secs Computing kpt #: 153 total cpu time spent up to now is 103.2 secs Computing kpt #: 154 total cpu time spent up to now is 104.0 secs Computing kpt #: 155 total cpu time spent up to now is 104.7 secs Computing kpt #: 156 total cpu time spent up to now is 105.3 secs Computing kpt #: 157 total cpu time spent up to now is 105.9 secs Computing kpt #: 158 total cpu time spent up to now is 106.5 secs Computing kpt #: 159 total cpu time spent up to now is 107.0 secs Computing kpt #: 160 total cpu time spent up to now is 107.6 secs Computing kpt #: 161 total cpu time spent up to now is 108.1 secs Computing kpt #: 162 total cpu time spent up to now is 108.7 secs Computing kpt #: 163 total cpu time spent up to now is 109.2 secs Computing kpt #: 164 total cpu time spent up to now is 109.8 secs Computing kpt #: 165 total cpu time spent up to now is 110.3 secs Computing kpt #: 166 total cpu time spent up to now is 110.9 secs Computing kpt #: 167 total cpu time spent up to now is 111.4 secs Computing kpt #: 168 total cpu time spent up to now is 112.0 secs Computing kpt #: 169 total cpu time spent up to now is 112.5 secs Computing kpt #: 170 total cpu time spent up to now is 113.1 secs Computing kpt #: 171 total cpu time spent up to now is 113.7 secs Computing kpt #: 172 total cpu time spent up to now is 114.2 secs Computing kpt #: 173 total cpu time spent up to now is 114.8 secs Computing kpt #: 174 total cpu time spent up to now is 115.3 secs Computing kpt #: 175 total cpu time spent up to now is 115.8 secs Computing kpt #: 176 total cpu time spent up to now is 116.4 secs Computing kpt #: 177 total cpu time spent up to now is 116.9 secs Computing kpt #: 178 total cpu time spent up to now is 117.4 secs Computing kpt #: 179 total cpu time spent up to now is 117.9 secs Computing kpt #: 180 total cpu time spent up to now is 118.4 secs Computing kpt #: 181 total cpu time spent up to now is 118.9 secs Computing kpt #: 182 total cpu time spent up to now is 119.4 secs Computing kpt #: 183 total cpu time spent up to now is 120.0 secs Computing kpt #: 184 total cpu time spent up to now is 120.5 secs Computing kpt #: 185 total cpu time spent up to now is 121.0 secs Computing kpt #: 186 total cpu time spent up to now is 121.5 secs Computing kpt #: 187 total cpu time spent up to now is 122.1 secs Computing kpt #: 188 total cpu time spent up to now is 122.7 secs Computing kpt #: 189 total cpu time spent up to now is 123.2 secs Computing kpt #: 190 total cpu time spent up to now is 123.7 secs Computing kpt #: 191 total cpu time spent up to now is 124.3 secs Computing kpt #: 192 total cpu time spent up to now is 124.9 secs Computing kpt #: 193 total cpu time spent up to now is 125.4 secs Computing kpt #: 194 total cpu time spent up to now is 126.0 secs Computing kpt #: 195 total cpu time spent up to now is 126.5 secs Computing kpt #: 196 total cpu time spent up to now is 127.0 secs Computing kpt #: 197 total cpu time spent up to now is 127.6 secs Computing kpt #: 198 total cpu time spent up to now is 128.1 secs Computing kpt #: 199 total cpu time spent up to now is 128.6 secs Computing kpt #: 200 total cpu time spent up to now is 129.2 secs Computing kpt #: 201 total cpu time spent up to now is 129.8 secs Computing kpt #: 202 total cpu time spent up to now is 130.3 secs Computing kpt #: 203 total cpu time spent up to now is 130.8 secs Computing kpt #: 204 total cpu time spent up to now is 131.4 secs Computing kpt #: 205 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 132.5 secs Computing kpt #: 206 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 133.5 secs Computing kpt #: 207 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 134.6 secs Computing kpt #: 208 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 135.7 secs Computing kpt #: 209 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 136.8 secs Computing kpt #: 210 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 137.8 secs Computing kpt #: 211 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 138.9 secs Computing kpt #: 212 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 140.0 secs Computing kpt #: 213 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 141.0 secs Computing kpt #: 214 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 142.0 secs Computing kpt #: 215 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 143.1 secs Computing kpt #: 216 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 144.2 secs Computing kpt #: 217 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 145.3 secs Computing kpt #: 218 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 146.4 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 147.5 secs Computing kpt #: 220 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 148.5 secs Computing kpt #: 221 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 149.6 secs Computing kpt #: 222 total cpu time spent up to now is 150.4 secs Computing kpt #: 223 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 151.4 secs Computing kpt #: 224 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 152.4 secs Computing kpt #: 225 total cpu time spent up to now is 153.0 secs Computing kpt #: 226 total cpu time spent up to now is 153.5 secs Computing kpt #: 227 total cpu time spent up to now is 154.0 secs Computing kpt #: 228 total cpu time spent up to now is 154.9 secs Computing kpt #: 229 total cpu time spent up to now is 155.6 secs Computing kpt #: 230 total cpu time spent up to now is 156.2 secs Computing kpt #: 231 total cpu time spent up to now is 156.9 secs Computing kpt #: 232 total cpu time spent up to now is 157.5 secs Computing kpt #: 233 total cpu time spent up to now is 158.2 secs Computing kpt #: 234 total cpu time spent up to now is 159.0 secs Computing kpt #: 235 total cpu time spent up to now is 159.7 secs Computing kpt #: 236 total cpu time spent up to now is 160.4 secs Computing kpt #: 237 total cpu time spent up to now is 161.0 secs Computing kpt #: 238 total cpu time spent up to now is 161.5 secs Computing kpt #: 239 total cpu time spent up to now is 162.1 secs Computing kpt #: 240 total cpu time spent up to now is 162.6 secs Computing kpt #: 241 total cpu time spent up to now is 163.1 secs Computing kpt #: 242 total cpu time spent up to now is 163.6 secs Computing kpt #: 243 total cpu time spent up to now is 164.1 secs Computing kpt #: 244 total cpu time spent up to now is 164.7 secs Computing kpt #: 245 total cpu time spent up to now is 165.2 secs Computing kpt #: 246 total cpu time spent up to now is 165.7 secs Computing kpt #: 247 total cpu time spent up to now is 166.2 secs Computing kpt #: 248 total cpu time spent up to now is 166.7 secs Computing kpt #: 249 total cpu time spent up to now is 167.3 secs Computing kpt #: 250 total cpu time spent up to now is 167.8 secs Computing kpt #: 251 total cpu time spent up to now is 168.4 secs Computing kpt #: 252 total cpu time spent up to now is 168.9 secs Computing kpt #: 253 total cpu time spent up to now is 169.5 secs Computing kpt #: 254 total cpu time spent up to now is 170.0 secs Computing kpt #: 255 total cpu time spent up to now is 170.6 secs Computing kpt #: 256 total cpu time spent up to now is 171.1 secs Computing kpt #: 257 total cpu time spent up to now is 171.7 secs Computing kpt #: 258 total cpu time spent up to now is 172.2 secs Computing kpt #: 259 total cpu time spent up to now is 172.8 secs Computing kpt #: 260 total cpu time spent up to now is 173.3 secs Computing kpt #: 261 total cpu time spent up to now is 173.8 secs Computing kpt #: 262 total cpu time spent up to now is 174.3 secs Computing kpt #: 263 total cpu time spent up to now is 174.9 secs Computing kpt #: 264 total cpu time spent up to now is 175.4 secs Computing kpt #: 265 total cpu time spent up to now is 176.0 secs Computing kpt #: 266 total cpu time spent up to now is 176.6 secs Computing kpt #: 267 total cpu time spent up to now is 177.2 secs Computing kpt #: 268 total cpu time spent up to now is 177.9 secs Computing kpt #: 269 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 178.9 secs Computing kpt #: 270 total cpu time spent up to now is 179.4 secs Computing kpt #: 271 total cpu time spent up to now is 179.9 secs Computing kpt #: 272 total cpu time spent up to now is 180.4 secs Computing kpt #: 273 total cpu time spent up to now is 180.9 secs Computing kpt #: 274 total cpu time spent up to now is 181.4 secs Computing kpt #: 275 total cpu time spent up to now is 181.9 secs Computing kpt #: 276 total cpu time spent up to now is 182.4 secs Computing kpt #: 277 total cpu time spent up to now is 182.9 secs Computing kpt #: 278 total cpu time spent up to now is 183.3 secs Computing kpt #: 279 total cpu time spent up to now is 183.8 secs Computing kpt #: 280 total cpu time spent up to now is 184.3 secs Computing kpt #: 281 total cpu time spent up to now is 184.7 secs Computing kpt #: 282 total cpu time spent up to now is 185.2 secs Computing kpt #: 283 total cpu time spent up to now is 185.6 secs Computing kpt #: 284 total cpu time spent up to now is 186.1 secs Computing kpt #: 285 total cpu time spent up to now is 186.5 secs Computing kpt #: 286 total cpu time spent up to now is 186.9 secs Computing kpt #: 287 total cpu time spent up to now is 187.3 secs Computing kpt #: 288 total cpu time spent up to now is 187.8 secs Computing kpt #: 289 total cpu time spent up to now is 188.2 secs Computing kpt #: 290 total cpu time spent up to now is 188.7 secs Computing kpt #: 291 total cpu time spent up to now is 189.1 secs Computing kpt #: 292 total cpu time spent up to now is 189.6 secs Computing kpt #: 293 total cpu time spent up to now is 190.0 secs Computing kpt #: 294 total cpu time spent up to now is 190.5 secs Computing kpt #: 295 total cpu time spent up to now is 190.9 secs Computing kpt #: 296 total cpu time spent up to now is 191.4 secs Computing kpt #: 297 total cpu time spent up to now is 191.9 secs Computing kpt #: 298 total cpu time spent up to now is 192.5 secs Computing kpt #: 299 total cpu time spent up to now is 192.9 secs ethr = 4.55E-08, avg # of iterations = 48.5 total cpu time spent up to now is 192.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5199 PWs) bands (ev): -0.1276 -0.1276 3.8290 3.8290 5.0685 5.0685 5.6556 5.6556 5.7392 5.7392 5.7699 5.7699 6.4033 6.4033 6.4782 6.4782 6.4850 6.4850 6.8687 6.8687 6.8987 6.8987 6.9228 6.9228 8.8127 8.8127 8.8633 8.8633 9.0771 9.0771 k = 0.0000 0.0000 0.0174 ( 5197 PWs) bands (ev): -0.1261 -0.1261 3.8298 3.8298 5.0611 5.0611 5.6398 5.6398 5.7493 5.7493 5.7822 5.7822 6.4025 6.4025 6.4772 6.4772 6.4827 6.4827 6.8688 6.8688 6.8987 6.8987 6.9235 6.9235 8.8135 8.8135 8.8635 8.8635 9.0732 9.0732 k = 0.0000 0.0000 0.0348 ( 5195 PWs) bands (ev): -0.1217 -0.1217 3.8324 3.8324 5.0395 5.0395 5.6067 5.6067 5.7707 5.7707 5.8125 5.8125 6.3996 6.3996 6.4705 6.4705 6.4805 6.4805 6.8687 6.8687 6.8988 6.8988 6.9254 6.9254 8.8156 8.8156 8.8641 8.8641 9.0620 9.0620 k = 0.0000 0.0000 0.0523 ( 5211 PWs) bands (ev): -0.1143 -0.1143 3.8366 3.8366 5.0059 5.0059 5.5687 5.5687 5.7992 5.7992 5.8502 5.8502 6.3933 6.3933 6.4594 6.4594 6.4803 6.4803 6.8675 6.8675 6.8994 6.8994 6.9279 6.9279 8.8188 8.8188 8.8651 8.8651 9.0451 9.0451 k = 0.0000 0.0000 0.0697 ( 5203 PWs) bands (ev): -0.1041 -0.1041 3.8426 3.8426 4.9629 4.9629 5.5293 5.5293 5.8326 5.8326 5.8902 5.8902 6.3819 6.3819 6.4496 6.4496 6.4806 6.4806 6.8640 6.8640 6.9011 6.9011 6.9302 6.9302 8.8227 8.8227 8.8665 8.8665 9.0244 9.0244 k = 0.0000 0.0000 0.0871 ( 5199 PWs) bands (ev): -0.0909 -0.0909 3.8502 3.8502 4.9126 4.9126 5.4897 5.4897 5.8673 5.8673 5.9308 5.9308 6.3662 6.3662 6.4439 6.4439 6.4812 6.4812 6.8578 6.8578 6.9035 6.9035 6.9321 6.9321 8.8265 8.8265 8.8684 8.8684 9.0024 9.0024 k = 0.0000 0.0000 0.1045 ( 5199 PWs) bands (ev): -0.0750 -0.0750 3.8593 3.8593 4.8567 4.8567 5.4503 5.4503 5.8994 5.8994 5.9708 5.9708 6.3511 6.3511 6.4416 6.4416 6.4822 6.4822 6.8489 6.8489 6.9047 6.9047 6.9342 6.9342 8.8289 8.8289 8.8708 8.8708 8.9816 8.9816 k = 0.0000 0.0000 0.1220 ( 5203 PWs) bands (ev): -0.0562 -0.0562 3.8701 3.8701 4.7965 4.7965 5.4115 5.4115 5.9242 5.9242 6.0095 6.0095 6.3429 6.3429 6.4415 6.4415 6.4837 6.4837 6.8375 6.8375 6.9016 6.9016 6.9386 6.9386 8.8288 8.8288 8.8735 8.8735 8.9645 8.9645 k = 0.0000 0.0000 0.1394 ( 5201 PWs) bands (ev): -0.0348 -0.0348 3.8824 3.8824 4.7328 4.7328 5.3733 5.3733 5.9369 5.9369 6.0463 6.0463 6.3474 6.3474 6.4424 6.4424 6.4859 6.4859 6.8240 6.8240 6.8927 6.8927 6.9461 6.9461 8.8253 8.8253 8.8756 8.8756 8.9537 8.9537 k = 0.0000 0.0000 0.1568 ( 5197 PWs) bands (ev): -0.0107 -0.0107 3.8962 3.8962 4.6662 4.6662 5.3361 5.3361 5.9352 5.9352 6.0816 6.0816 6.3671 6.3671 6.4438 6.4438 6.4890 6.4890 6.8085 6.8085 6.8781 6.8781 6.9561 6.9561 8.8186 8.8186 8.8759 8.8759 8.9506 8.9506 k = 0.0000 0.0000 0.1742 ( 5195 PWs) bands (ev): 0.0159 0.0159 3.9114 3.9114 4.5972 4.5972 5.2998 5.2998 5.9205 5.9205 6.1153 6.1153 6.4004 6.4004 6.4457 6.4457 6.4932 6.4932 6.7910 6.7910 6.8586 6.8586 6.9679 6.9679 8.8100 8.8100 8.8743 8.8743 8.9541 8.9541 k = 0.0000 0.0000 0.1916 ( 5195 PWs) bands (ev): 0.0450 0.0450 3.9278 3.9278 4.5260 4.5260 5.2645 5.2645 5.8967 5.8967 6.1474 6.1474 6.4379 6.4379 6.4534 6.4534 6.4987 6.4987 6.7716 6.7716 6.8346 6.8346 6.9809 6.9809 8.8010 8.8010 8.8716 8.8716 8.9605 8.9605 k = 0.0000 0.0000 0.2091 ( 5195 PWs) bands (ev): 0.0764 0.0764 3.9456 3.9456 4.4529 4.4529 5.2303 5.2303 5.8679 5.8679 6.1776 6.1776 6.4452 6.4452 6.4954 6.4954 6.5078 6.5078 6.7504 6.7504 6.8068 6.8068 6.9950 6.9950 8.7925 8.7925 8.8686 8.8686 8.9610 8.9610 k = 0.0000 0.0000 0.2265 ( 5199 PWs) bands (ev): 0.1100 0.1100 3.9644 3.9644 4.3781 4.3781 5.1973 5.1973 5.8370 5.8370 6.2054 6.2054 6.4466 6.4466 6.5116 6.5116 6.5529 6.5529 6.7274 6.7274 6.7762 6.7762 7.0098 7.0098 8.7849 8.7849 8.8664 8.8664 8.9403 8.9403 k = 0.0000 0.0000 0.2439 ( 5199 PWs) bands (ev): 0.1455 0.1455 3.9843 3.9843 4.3020 4.3020 5.1655 5.1655 5.8061 5.8061 6.2306 6.2306 6.4478 6.4478 6.5206 6.5206 6.6062 6.6062 6.7026 6.7026 6.7453 6.7453 7.0253 7.0253 8.7774 8.7774 8.8656 8.8656 8.9085 8.9085 k = 0.0000 0.0000 0.2613 ( 5203 PWs) bands (ev): 0.1830 0.1830 4.0051 4.0051 4.2247 4.2247 5.1350 5.1350 5.7766 5.7766 6.2530 6.2530 6.4492 6.4492 6.5304 6.5304 6.6464 6.6464 6.6772 6.6772 6.7252 6.7252 7.0412 7.0412 8.7686 8.7686 8.8647 8.8647 8.8792 8.8792 k = 0.0000 0.0000 0.2787 ( 5207 PWs) bands (ev): 0.2221 0.2221 4.0267 4.0267 4.1467 4.1467 5.1058 5.1058 5.7494 5.7494 6.2722 6.2722 6.4511 6.4511 6.5409 6.5409 6.6329 6.6329 6.6562 6.6562 6.7509 6.7509 7.0573 7.0573 8.7569 8.7569 8.8425 8.8425 8.8772 8.8772 k = 0.0000 0.0000 0.2962 ( 5211 PWs) bands (ev): 0.2626 0.2626 4.0488 4.0488 4.0682 4.0682 5.0780 5.0780 5.7253 5.7253 6.2881 6.2881 6.4540 6.4540 6.5519 6.5519 6.5950 6.5950 6.6299 6.6299 6.8027 6.8027 7.0736 7.0736 8.7411 8.7411 8.8163 8.8163 8.8847 8.8847 k = 0.0000 0.0000 0.3136 ( 5209 PWs) bands (ev): 0.3042 0.3042 3.9897 3.9897 4.0714 4.0714 5.0515 5.0515 5.7045 5.7045 6.3006 6.3006 6.4577 6.4577 6.5510 6.5510 6.5644 6.5644 6.6018 6.6018 6.8582 6.8582 7.0899 7.0899 8.7211 8.7211 8.7937 8.7937 8.8833 8.8833 k = 0.0000 0.0000 0.3310 ( 5209 PWs) bands (ev): 0.3468 0.3468 3.9116 3.9116 4.0943 4.0943 5.0266 5.0266 5.6874 5.6874 6.3098 6.3098 6.4619 6.4619 6.5061 6.5061 6.5727 6.5727 6.5765 6.5765 6.9133 6.9133 7.1061 7.1061 8.6983 8.6983 8.7741 8.7741 8.8604 8.8605 k = 0.0000 0.0000 0.3484 ( 5209 PWs) bands (ev): 0.3898 0.3898 3.8345 3.8345 4.1172 4.1172 5.0031 5.0031 5.6742 5.6742 6.3160 6.3160 6.4532 6.4532 6.4729 6.4729 6.5447 6.5447 6.5883 6.5883 6.9669 6.9669 7.1220 7.1220 8.6742 8.6742 8.7561 8.7561 8.8294 8.8294 k = 0.0000 0.0000 0.3659 ( 5218 PWs) bands (ev): 0.4331 0.4331 3.7588 3.7588 4.1400 4.1400 4.9812 4.9812 5.6649 5.6649 6.3194 6.3194 6.4077 6.4077 6.4759 6.4759 6.5170 6.5170 6.6007 6.6007 7.0183 7.0183 7.1374 7.1374 8.6503 8.6503 8.7384 8.7384 8.7980 8.7980 k = 0.0000 0.0000 0.3833 ( 5214 PWs) bands (ev): 0.4761 0.4761 3.6853 3.6853 4.1624 4.1624 4.9609 4.9609 5.6596 5.6596 6.3198 6.3198 6.3603 6.3603 6.4772 6.4772 6.4942 6.4942 6.6131 6.6131 7.0670 7.0670 7.1524 7.1524 8.6274 8.6274 8.7195 8.7195 8.7690 8.7690 k = 0.0000 0.0000 0.4007 ( 5222 PWs) bands (ev): 0.5184 0.5184 3.6145 3.6145 4.1841 4.1841 4.9421 4.9421 5.6583 5.6583 6.3027 6.3027 6.3285 6.3285 6.4576 6.4576 6.4934 6.4934 6.6252 6.6252 7.1126 7.1126 7.1666 7.1666 8.6058 8.6058 8.6980 8.6980 8.7447 8.7447 k = 0.0000 0.0000 0.4181 ( 5212 PWs) bands (ev): 0.5594 0.5594 3.5470 3.5470 4.2049 4.2049 4.9251 4.9251 5.6608 5.6608 6.2572 6.2572 6.3243 6.3243 6.4324 6.4324 6.4991 6.4991 6.6369 6.6369 7.1547 7.1547 7.1800 7.1800 8.5860 8.5860 8.6739 8.6739 8.7256 8.7256 k = 0.0000 0.0000 0.4355 ( 5208 PWs) bands (ev): 0.5987 0.5987 3.4838 3.4838 4.2246 4.2246 4.9097 4.9097 5.6670 5.6670 6.2094 6.2094 6.3224 6.3224 6.4080 6.4080 6.5051 6.5051 6.6480 6.6480 7.1904 7.1904 7.1953 7.1953 8.5679 8.5679 8.6488 8.6488 8.7106 8.7106 k = 0.0000 0.0000 0.4530 ( 5214 PWs) bands (ev): 0.6356 0.6356 3.4254 3.4254 4.2428 4.2428 4.8961 4.8961 5.6769 5.6769 6.1620 6.1620 6.3205 6.3205 6.3853 6.3853 6.5107 6.5107 6.6584 6.6584 7.2032 7.2032 7.2283 7.2283 8.5517 8.5517 8.6245 8.6245 8.6984 8.6984 k = 0.0000 0.0000 0.4704 ( 5222 PWs) bands (ev): 0.6694 0.6694 3.3726 3.3726 4.2592 4.2592 4.8842 4.8842 5.6901 5.6901 6.1159 6.1159 6.3186 6.3186 6.3646 6.3646 6.5158 6.5158 6.6678 6.6678 7.2134 7.2134 7.2586 7.2586 8.5374 8.5374 8.6023 8.6023 8.6882 8.6882 k = 0.0000 0.0000 0.4878 ( 5222 PWs) bands (ev): 0.6996 0.6996 3.3263 3.3263 4.2737 4.2737 4.8741 4.8741 5.7065 5.7065 6.0715 6.0715 6.3167 6.3167 6.3465 6.3465 6.5201 6.5201 6.6761 6.6761 7.2222 7.2222 7.2846 7.2846 8.5251 8.5251 8.5829 8.5829 8.6797 8.6797 k = 0.0000 0.0000 0.5052 ( 5216 PWs) bands (ev): 0.7253 0.7253 3.2872 3.2872 4.2859 4.2859 4.8658 4.8658 5.7255 5.7255 6.0294 6.0294 6.3150 6.3150 6.3313 6.3313 6.5236 6.5236 6.6832 6.6832 7.2295 7.2295 7.3061 7.3061 8.5148 8.5148 8.5667 8.5667 8.6728 8.6728 k = 0.0000 0.0000 0.5226 ( 5212 PWs) bands (ev): 0.7462 0.7462 3.2559 3.2559 4.2957 4.2957 4.8593 4.8593 5.7463 5.7463 5.9905 5.9905 6.3132 6.3132 6.3195 6.3195 6.5264 6.5264 6.6889 6.6889 7.2353 7.2353 7.3229 7.3229 8.5065 8.5065 8.5540 8.5540 8.6675 8.6675 k = 0.0000 0.0000 0.5401 ( 5208 PWs) bands (ev): 0.7614 0.7614 3.2331 3.2331 4.3028 4.3028 4.8546 4.8546 5.7675 5.7675 5.9564 5.9564 6.3089 6.3089 6.3138 6.3138 6.5284 6.5284 6.6930 6.6930 7.2395 7.2395 7.3350 7.3350 8.5004 8.5004 8.5449 8.5449 8.6637 8.6637 k = 0.0000 0.0000 0.5575 ( 5202 PWs) bands (ev): 0.7708 0.7708 3.2192 3.2192 4.3072 4.3072 4.8518 4.8518 5.7854 5.7854 5.9308 5.9308 6.3040 6.3040 6.3127 6.3127 6.5296 6.5296 6.6955 6.6955 7.2420 7.2420 7.3423 7.3423 8.4966 8.4966 8.5395 8.5395 8.6614 8.6614 k = 0.0000 0.0000 0.5749 ( 5200 PWs) bands (ev): 0.7739 0.7739 3.2145 3.2145 4.3086 4.3086 4.8509 4.8509 5.7930 5.7930 5.9205 5.9205 6.3023 6.3023 6.3124 6.3124 6.5300 6.5300 6.6963 6.6963 7.2429 7.2429 7.3447 7.3447 8.4954 8.4954 8.5377 8.5377 8.6606 8.6606 k = 0.0000 0.0000 0.5749 ( 5200 PWs) bands (ev): 0.7739 0.7739 3.2145 3.2145 4.3086 4.3086 4.8509 4.8509 5.7930 5.7930 5.9205 5.9205 6.3023 6.3023 6.3124 6.3124 6.5300 6.5300 6.6963 6.6963 7.2429 7.2429 7.3447 7.3447 8.4954 8.4954 8.5377 8.5377 8.6606 8.6606 k =-0.0152 0.0086 0.5749 ( 5196 PWs) bands (ev): 0.7751 0.7751 3.2159 3.2159 4.3097 4.3097 4.8471 4.8471 5.7869 5.7869 5.9230 5.9230 6.3024 6.3024 6.3125 6.3125 6.5347 6.5347 6.6971 6.6971 7.2417 7.2417 7.3460 7.3460 8.4936 8.4936 8.5375 8.5375 8.6602 8.6602 k =-0.0303 0.0172 0.5749 ( 5196 PWs) bands (ev): 0.7785 0.7785 3.2200 3.2200 4.3130 4.3130 4.8359 4.8359 5.7689 5.7689 5.9302 5.9302 6.3028 6.3028 6.3130 6.3130 6.5484 6.5484 6.6992 6.6992 7.2381 7.2381 7.3495 7.3495 8.4882 8.4882 8.5373 8.5373 8.6588 8.6588 k =-0.0455 0.0258 0.5749 ( 5188 PWs) bands (ev): 0.7842 0.7842 3.2267 3.2267 4.3185 4.3185 4.8176 4.8176 5.7401 5.7401 5.9417 5.9417 6.3035 6.3035 6.3139 6.3139 6.5699 6.5699 6.7028 6.7028 7.2321 7.2321 7.3552 7.3552 8.4786 8.4786 8.5374 8.5374 8.6567 8.6567 k =-0.0606 0.0344 0.5749 ( 5188 PWs) bands (ev): 0.7921 0.7921 3.2362 3.2362 4.3262 4.3262 4.7929 4.7929 5.7021 5.7021 5.9568 5.9568 6.3045 6.3045 6.3158 6.3158 6.5979 6.5979 6.7077 6.7077 7.2238 7.2238 7.3623 7.3623 8.4646 8.4646 8.5384 8.5384 8.6539 8.6539 k =-0.0758 0.0430 0.5749 ( 5190 PWs) bands (ev): 0.8022 0.8022 3.2483 3.2483 4.3360 4.3360 4.7626 4.7626 5.6565 5.6565 5.9746 5.9746 6.3058 6.3058 6.3189 6.3189 6.6311 6.6311 6.7140 6.7140 7.2132 7.2132 7.3704 7.3704 8.4461 8.4461 8.5401 8.5401 8.6504 8.6504 k =-0.0909 0.0516 0.5749 ( 5196 PWs) bands (ev): 0.8145 0.8145 3.2630 3.2630 4.3480 4.3480 4.7275 4.7275 5.6044 5.6044 5.9940 5.9940 6.3073 6.3073 6.3240 6.3240 6.6684 6.6684 6.7216 6.7216 7.2005 7.2005 7.3787 7.3787 8.4233 8.4233 8.5425 8.5425 8.6465 8.6465 k =-0.1061 0.0602 0.5749 ( 5188 PWs) bands (ev): 0.8289 0.8289 3.2803 3.2803 4.3621 4.3621 4.6884 4.6884 5.5472 5.5472 6.0139 6.0139 6.3091 6.3091 6.3317 6.3317 6.7087 6.7087 6.7304 6.7304 7.1855 7.1855 7.3864 7.3864 8.3965 8.3965 8.5455 8.5455 8.6423 8.6423 k =-0.1212 0.0688 0.5749 ( 5196 PWs) bands (ev): 0.8453 0.8453 3.3002 3.3002 4.3783 4.3783 4.6462 4.6462 5.4857 5.4857 6.0333 6.0333 6.3111 6.3111 6.3427 6.3427 6.7402 6.7402 6.7515 6.7515 7.1684 7.1684 7.3928 7.3928 8.3662 8.3662 8.5487 8.5487 8.6378 8.6378 k =-0.1364 0.0774 0.5749 ( 5184 PWs) bands (ev): 0.8638 0.8638 3.3224 3.3224 4.3965 4.3965 4.6016 4.6016 5.4207 5.4207 6.0510 6.0510 6.3133 6.3133 6.3577 6.3577 6.7511 6.7511 6.7963 6.7963 7.1492 7.1492 7.3972 7.3972 8.3327 8.3327 8.5520 8.5520 8.6333 8.6333 k =-0.1515 0.0860 0.5749 ( 5180 PWs) bands (ev): 0.8842 0.8842 3.3470 3.3470 4.4167 4.4167 4.5552 4.5552 5.3529 5.3529 6.0662 6.0662 6.3157 6.3157 6.3771 6.3771 6.7629 6.7629 6.8429 6.8429 7.1281 7.1281 7.3988 7.3988 8.2965 8.2965 8.5550 8.5550 8.6290 8.6290 k =-0.1667 0.0946 0.5749 ( 5200 PWs) bands (ev): 0.9063 0.9063 3.3739 3.3739 4.4386 4.4386 4.5079 4.5079 5.2828 5.2828 6.0784 6.0784 6.3183 6.3183 6.4012 6.4012 6.7753 6.7753 6.8910 6.8910 7.1051 7.1051 7.3973 7.3973 8.2581 8.2581 8.5572 8.5572 8.6249 8.6249 k =-0.1818 0.1032 0.5749 ( 5196 PWs) bands (ev): 0.9302 0.9302 3.4030 3.4030 4.4552 4.4552 4.4671 4.4671 5.2109 5.2109 6.0875 6.0875 6.3211 6.3211 6.4298 6.4298 6.7880 6.7880 6.9404 6.9404 7.0805 7.0805 7.3923 7.3923 8.2180 8.2180 8.5580 8.5580 8.6217 8.6217 k =-0.1970 0.1118 0.5749 ( 5192 PWs) bands (ev): 0.9557 0.9557 3.4341 3.4341 4.4105 4.4105 4.4894 4.4894 5.1377 5.1377 6.0934 6.0934 6.3240 6.3240 6.4624 6.4624 6.8008 6.8008 6.9911 6.9911 7.0547 7.0547 7.3837 7.3837 8.1766 8.1766 8.5565 8.5565 8.6195 8.6195 k =-0.2121 0.1204 0.5749 ( 5194 PWs) bands (ev): 0.9827 0.9827 3.4670 3.4670 4.3628 4.3628 4.5167 4.5167 5.0637 5.0637 6.0964 6.0964 6.3271 6.3271 6.4984 6.4984 6.8128 6.8128 7.0268 7.0268 7.0445 7.0445 7.3717 7.3717 8.1345 8.1345 8.5520 8.5520 8.6188 8.6188 k =-0.2273 0.1290 0.5749 ( 5202 PWs) bands (ev): 1.0109 1.0109 3.5017 3.5017 4.3156 4.3156 4.5458 4.5458 4.9892 4.9892 6.0967 6.0967 6.3302 6.3302 6.5372 6.5372 6.8230 6.8230 7.0012 7.0012 7.0971 7.0971 7.3568 7.3568 8.0923 8.0923 8.5437 8.5437 8.6197 8.6197 k =-0.2424 0.1376 0.5749 ( 5214 PWs) bands (ev): 1.0402 1.0402 3.5378 3.5378 4.2696 4.2696 4.5764 4.5764 4.9148 4.9148 6.0944 6.0944 6.3335 6.3335 6.5782 6.5782 6.8291 6.8291 6.9774 6.9774 7.1516 7.1516 7.3394 7.3394 8.0504 8.0504 8.5316 8.5316 8.6220 8.6220 k =-0.2576 0.1462 0.5749 ( 5214 PWs) bands (ev): 1.0705 1.0705 3.5753 3.5753 4.2249 4.2249 4.6083 4.6083 4.8408 4.8408 6.0896 6.0896 6.3368 6.3368 6.6207 6.6207 6.8274 6.8274 6.9597 6.9597 7.2074 7.2074 7.3205 7.3205 8.0093 8.0093 8.5156 8.5156 8.6250 8.6250 k =-0.2727 0.1548 0.5749 ( 5218 PWs) bands (ev): 1.1015 1.1015 3.6136 3.6136 4.1821 4.1821 4.6414 4.6414 4.7677 4.7677 6.0824 6.0824 6.3401 6.3401 6.6641 6.6641 6.8142 6.8142 6.9519 6.9519 7.2640 7.2640 7.3013 7.3013 7.9695 7.9695 8.4957 8.4957 8.6286 8.6286 k =-0.2879 0.1634 0.5749 ( 5226 PWs) bands (ev): 1.1330 1.1330 3.6526 3.6526 4.1415 4.1415 4.6749 4.6749 4.6966 4.6966 6.0726 6.0726 6.3434 6.3434 6.7075 6.7075 6.7902 6.7902 6.9537 6.9537 7.2811 7.2811 7.3232 7.3232 7.9313 7.9313 8.4719 8.4719 8.6324 8.6324 k =-0.3030 0.1720 0.5749 ( 5228 PWs) bands (ev): 1.1646 1.1646 3.6916 3.6916 4.1034 4.1034 4.6256 4.6256 4.7109 4.7109 6.0603 6.0603 6.3466 6.3466 6.7448 6.7448 6.7642 6.7642 6.9616 6.9616 7.2640 7.2640 7.3819 7.3819 7.8951 7.8951 8.4444 8.4444 8.6361 8.6361 k =-0.3182 0.1806 0.5749 ( 5234 PWs) bands (ev): 1.1962 1.1962 3.7301 3.7301 4.0684 4.0684 4.5579 4.5579 4.7462 4.7462 6.0456 6.0456 6.3498 6.3498 6.7193 6.7193 6.7953 6.7953 6.9726 6.9726 7.2498 7.2498 7.4417 7.4417 7.8612 7.8612 8.4132 8.4132 8.6396 8.6396 k =-0.3333 0.1892 0.5749 ( 5222 PWs) bands (ev): 1.2273 1.2273 3.7671 3.7671 4.0372 4.0372 4.4930 4.4930 4.7818 4.7818 6.0285 6.0285 6.3528 6.3528 6.6810 6.6810 6.8341 6.8341 6.9848 6.9848 7.2403 7.2403 7.5021 7.5021 7.8297 7.8297 8.3787 8.3787 8.6427 8.6427 k =-0.3485 0.1978 0.5749 ( 5226 PWs) bands (ev): 1.2577 1.2577 3.8010 3.8010 4.0112 4.0112 4.4313 4.4313 4.8173 4.8173 6.0094 6.0094 6.3558 6.3558 6.6411 6.6411 6.8694 6.8694 6.9974 6.9974 7.2371 7.2371 7.5629 7.5629 7.8009 7.8009 8.3411 8.3411 8.6453 8.6453 k =-0.3636 0.2064 0.5749 ( 5222 PWs) bands (ev): 1.2870 1.2870 3.8290 3.8290 3.9927 3.9927 4.3733 4.3733 4.8522 4.8522 5.9886 5.9886 6.3585 6.3585 6.6009 6.6009 6.8992 6.8992 7.0097 7.0097 7.2417 7.2417 7.6235 7.6235 7.7750 7.7750 8.3008 8.3008 8.6472 8.6472 k =-0.3788 0.2150 0.5749 ( 5226 PWs) bands (ev): 1.3148 1.3148 3.8468 3.8468 3.9856 3.9856 4.3196 4.3196 4.8861 4.8861 5.9668 5.9668 6.3611 6.3611 6.5615 6.5615 6.9225 6.9225 7.0214 7.0214 7.2551 7.2551 7.6834 7.6834 7.7518 7.7518 8.2585 8.2585 8.6482 8.6483 k =-0.3939 0.2236 0.5749 ( 5226 PWs) bands (ev): 1.3406 1.3406 3.8515 3.8515 3.9923 3.9923 4.2708 4.2708 4.9183 4.9183 5.9445 5.9445 6.3634 6.3634 6.5236 6.5236 6.9392 6.9392 7.0321 7.0321 7.2767 7.2767 7.7308 7.7308 7.7428 7.7428 8.2149 8.2149 8.6481 8.6481 k =-0.4091 0.2322 0.5749 ( 5230 PWs) bands (ev): 1.3640 1.3640 3.8463 3.8463 4.0089 4.0089 4.2275 4.2275 4.9484 4.9484 5.9226 5.9226 6.3654 6.3654 6.4882 6.4882 6.9502 6.9502 7.0418 7.0418 7.3051 7.3051 7.7139 7.7139 7.7985 7.7985 8.1709 8.1709 8.6464 8.6464 k =-0.4242 0.2408 0.5749 ( 5238 PWs) bands (ev): 1.3848 1.3848 3.8370 3.8370 4.0290 4.0290 4.1901 4.1901 4.9756 4.9756 5.9019 5.9019 6.3672 6.3672 6.4562 6.4562 6.9570 6.9570 7.0502 7.0502 7.3376 7.3376 7.6993 7.6993 7.8512 7.8512 8.1276 8.1276 8.6430 8.6430 k =-0.4394 0.2494 0.5749 ( 5242 PWs) bands (ev): 1.4023 1.4023 3.8271 3.8271 4.0481 4.0481 4.1596 4.1596 4.9992 4.9992 5.8834 5.8834 6.3686 6.3686 6.4284 6.4284 6.9609 6.9609 7.0571 7.0571 7.3713 7.3713 7.6874 7.6874 7.8987 7.8987 8.0867 8.0867 8.6382 8.6383 k =-0.4545 0.2580 0.5749 ( 5246 PWs) bands (ev): 1.4164 1.4164 3.8184 3.8184 4.0632 4.0632 4.1368 4.1368 5.0186 5.0186 5.8680 5.8680 6.3696 6.3696 6.4058 6.4058 6.9632 6.9632 7.0627 7.0627 7.4031 7.4031 7.6783 7.6783 7.9390 7.9390 8.0504 8.0504 8.6331 8.6331 k =-0.4697 0.2666 0.5749 ( 5248 PWs) bands (ev): 1.4267 1.4267 3.8119 3.8119 4.0721 4.0721 4.1230 4.1230 5.0329 5.0329 5.8563 5.8563 6.3700 6.3700 6.3893 6.3893 6.9643 6.9643 7.0666 7.0666 7.4297 7.4297 7.6718 7.6718 7.9697 7.9697 8.0215 8.0215 8.6285 8.6285 k =-0.4848 0.2752 0.5749 ( 5244 PWs) bands (ev): 1.4330 1.4330 3.8078 3.8078 4.0747 4.0747 4.1177 4.1177 5.0418 5.0418 5.8491 5.8491 6.3695 6.3695 6.3799 6.3799 6.9649 6.9649 7.0690 7.0690 7.4476 7.4476 7.6679 7.6679 7.9864 7.9864 8.0051 8.0051 8.6253 8.6253 k =-0.5000 0.2838 0.5749 ( 5248 PWs) bands (ev): 1.4351 1.4351 3.8064 3.8064 4.0747 4.0747 4.1168 4.1168 5.0448 5.0448 5.8466 5.8466 6.3687 6.3687 6.3774 6.3774 6.9651 6.9651 7.0698 7.0698 7.4539 7.4539 7.6666 7.6666 7.9876 7.9876 8.0038 8.0038 8.6242 8.6242 k =-0.5000 0.2838 0.5749 ( 5248 PWs) bands (ev): 1.4351 1.4351 3.8064 3.8064 4.0747 4.0747 4.1168 4.1168 5.0448 5.0448 5.8466 5.8466 6.3687 6.3687 6.3774 6.3774 6.9651 6.9651 7.0698 7.0698 7.4539 7.4539 7.6666 7.6666 7.9876 7.9876 8.0038 8.0038 8.6242 8.6242 k =-0.4891 0.2776 0.5624 ( 5240 PWs) bands (ev): 1.4329 1.4329 3.8078 3.8078 4.0751 4.0751 4.1173 4.1173 5.0417 5.0417 5.8491 5.8491 6.3703 6.3703 6.3793 6.3793 6.9649 6.9649 7.0690 7.0690 7.4474 7.4474 7.6679 7.6679 7.9856 7.9856 8.0058 8.0058 8.6254 8.6254 k =-0.4783 0.2714 0.5499 ( 5244 PWs) bands (ev): 1.4264 1.4264 3.8121 3.8121 4.0760 4.0760 4.1192 4.1192 5.0325 5.0325 5.8567 5.8567 6.3732 6.3732 6.3865 6.3865 6.9644 6.9644 7.0665 7.0665 7.4289 7.4289 7.6719 7.6719 7.9688 7.9688 8.0223 8.0223 8.6286 8.6286 k =-0.4674 0.2653 0.5374 ( 5240 PWs) bands (ev): 1.4156 1.4156 3.8192 3.8192 4.0762 4.0762 4.1237 4.1237 5.0176 5.0176 5.8691 5.8691 6.3762 6.3762 6.4002 6.4002 6.9635 6.9635 7.0624 7.0624 7.4010 7.4010 7.6786 7.6786 7.9385 7.9385 8.0506 8.0506 8.6333 8.6334 k =-0.4565 0.2591 0.5249 ( 5244 PWs) bands (ev): 1.4006 1.4006 3.8290 3.8290 4.0747 4.0747 4.1322 4.1322 4.9975 4.9975 5.8860 5.8860 6.3797 6.3797 6.4193 6.4193 6.9623 6.9623 7.0567 7.0567 7.3665 7.3665 7.6878 7.6878 7.8984 7.8984 8.0862 8.0862 8.6386 8.6387 k =-0.4457 0.2529 0.5124 ( 5234 PWs) bands (ev): 1.3815 1.3815 3.8417 3.8417 4.0714 4.0714 4.1450 4.1450 4.9726 4.9726 5.9070 5.9070 6.3839 6.3839 6.4428 6.4428 6.9607 6.9607 7.0493 7.0493 7.3280 7.3280 7.6996 7.6996 7.8511 7.8511 8.1261 8.1261 8.6438 8.6438 k =-0.4348 0.2467 0.4999 ( 5226 PWs) bands (ev): 1.3584 1.3584 3.8570 3.8570 4.0667 4.0667 4.1622 4.1622 4.9436 4.9436 5.9317 5.9317 6.3888 6.3888 6.4701 6.4701 6.9588 6.9588 7.0404 7.0404 7.2874 7.2874 7.7140 7.7140 7.7984 7.7984 8.1680 8.1680 8.6483 8.6483 k =-0.4239 0.2406 0.4874 ( 5226 PWs) bands (ev): 1.3315 1.3315 3.8749 3.8749 4.0613 4.0613 4.1834 4.1834 4.9113 4.9113 5.9594 5.9594 6.3947 6.3947 6.5002 6.5002 6.9565 6.9565 7.0300 7.0300 7.2463 7.2463 7.7306 7.7306 7.7423 7.7423 8.2104 8.2104 8.6522 8.6522 k =-0.4130 0.2344 0.4749 ( 5222 PWs) bands (ev): 1.3009 1.3009 3.8955 3.8955 4.0558 4.0558 4.2084 4.2084 4.8760 4.8760 5.9895 5.9895 6.4014 6.4014 6.5323 6.5323 6.9538 6.9538 7.0182 7.0182 7.2056 7.2056 7.6829 7.6829 7.7505 7.7505 8.2519 8.2519 8.6561 8.6561 k =-0.4022 0.2282 0.4624 ( 5222 PWs) bands (ev): 1.2669 1.2669 3.9185 3.9185 4.0506 4.0506 4.2371 4.2371 4.8386 4.8386 6.0215 6.0215 6.4089 6.4089 6.5657 6.5657 6.9507 6.9507 7.0050 7.0050 7.1662 7.1662 7.6226 7.6226 7.7723 7.7723 8.2918 8.2918 8.6605 8.6605 k =-0.3913 0.2221 0.4499 ( 5218 PWs) bands (ev): 1.2297 1.2297 3.9440 3.9440 4.0463 4.0463 4.2694 4.2694 4.7994 4.7994 6.0546 6.0546 6.4174 6.4174 6.5997 6.5997 6.9472 6.9472 6.9907 6.9907 7.1288 7.1288 7.5616 7.5616 7.7965 7.7965 8.3292 8.3292 8.6659 8.6659 k =-0.3804 0.2159 0.4374 ( 5226 PWs) bands (ev): 1.1895 1.1895 3.9718 3.9718 4.0431 4.0431 4.3052 4.3052 4.7588 4.7588 6.0882 6.0882 6.4266 6.4266 6.6334 6.6334 6.9433 6.9433 6.9754 6.9754 7.0938 7.0938 7.5005 7.5005 7.8230 7.8230 8.3637 8.3637 8.6725 8.6725 k =-0.3696 0.2097 0.4249 ( 5218 PWs) bands (ev): 1.1466 1.1466 4.0017 4.0017 4.0415 4.0415 4.3445 4.3445 4.7174 4.7174 6.1215 6.1215 6.4368 6.4368 6.6663 6.6663 6.9389 6.9389 6.9594 6.9594 7.0619 7.0619 7.4397 7.4397 7.8518 7.8518 8.3947 8.3947 8.6808 8.6808 k =-0.3587 0.2036 0.4124 ( 5224 PWs) bands (ev): 1.1014 1.1014 4.0318 4.0318 4.0438 4.0438 4.3871 4.3871 4.6753 4.6753 6.1540 6.1540 6.4477 6.4477 6.6973 6.6973 6.9342 6.9342 6.9433 6.9433 7.0333 7.0333 7.3797 7.3797 7.8828 7.8828 8.4220 8.4220 8.6908 8.6908 k =-0.3478 0.1974 0.3999 ( 5214 PWs) bands (ev): 1.0540 1.0540 4.0413 4.0413 4.0706 4.0706 4.4330 4.4330 4.6330 4.6330 6.1849 6.1849 6.4594 6.4594 6.7255 6.7255 6.9275 6.9275 6.9291 6.9291 7.0084 7.0084 7.3207 7.3207 7.9158 7.9158 8.4454 8.4454 8.7027 8.7027 k =-0.3370 0.1912 0.3874 ( 5218 PWs) bands (ev): 1.0048 1.0048 4.0456 4.0456 4.1069 4.1069 4.4821 4.4821 4.5907 4.5907 6.2136 6.2136 6.4719 6.4719 6.7494 6.7494 6.9139 6.9139 6.9234 6.9234 6.9874 6.9874 7.2628 7.2628 7.9509 7.9509 8.4649 8.4649 8.7164 8.7164 k =-0.3261 0.1851 0.3749 ( 5218 PWs) bands (ev): 0.9541 0.9541 4.0517 4.0517 4.1456 4.1456 4.5341 4.5341 4.5487 4.5487 6.2395 6.2395 6.4852 6.4852 6.7666 6.7666 6.9042 6.9042 6.9173 6.9173 6.9705 6.9705 7.2063 7.2063 7.9879 7.9879 8.4802 8.4802 8.7318 8.7318 k =-0.3152 0.1789 0.3624 ( 5212 PWs) bands (ev): 0.9022 0.9022 4.0599 4.0599 4.1864 4.1864 4.5067 4.5067 4.5894 4.5894 6.2621 6.2621 6.4991 6.4991 6.7743 6.7743 6.9012 6.9012 6.9110 6.9110 6.9575 6.9575 7.1512 7.1512 8.0268 8.0268 8.4915 8.4915 8.7489 8.7489 k =-0.3043 0.1727 0.3499 ( 5204 PWs) bands (ev): 0.8493 0.8493 4.0704 4.0704 4.2291 4.2291 4.4655 4.4655 4.6472 4.6472 6.2813 6.2813 6.5137 6.5137 6.7717 6.7717 6.9041 6.9041 6.9060 6.9060 6.9480 6.9480 7.0977 7.0977 8.0675 8.0675 8.4989 8.4989 8.7674 8.7674 k =-0.2935 0.1666 0.3374 ( 5210 PWs) bands (ev): 0.7959 0.7959 4.0834 4.0834 4.2737 4.2737 4.4250 4.4250 4.7077 4.7077 6.2968 6.2968 6.5288 6.5288 6.7609 6.7609 6.8974 6.8974 6.9157 6.9157 6.9415 6.9415 7.0458 7.0458 8.1098 8.1098 8.5027 8.5027 8.7866 8.7867 k =-0.2826 0.1604 0.3249 ( 5211 PWs) bands (ev): 0.7421 0.7421 4.0987 4.0987 4.3198 4.3198 4.3856 4.3856 4.7705 4.7705 6.3089 6.3089 6.5446 6.5446 6.7452 6.7452 6.8903 6.8903 6.9267 6.9267 6.9374 6.9374 6.9961 6.9961 8.1537 8.1537 8.5034 8.5034 8.8056 8.8056 k =-0.2717 0.1542 0.3125 ( 5213 PWs) bands (ev): 0.6883 0.6883 4.1165 4.1165 4.3441 4.3441 4.3706 4.3706 4.8355 4.8355 6.3179 6.3179 6.5608 6.5608 6.7270 6.7270 6.8828 6.8828 6.9270 6.9270 6.9402 6.9402 6.9531 6.9531 8.1991 8.1991 8.5017 8.5017 8.8225 8.8225 k =-0.2609 0.1480 0.3000 ( 5205 PWs) bands (ev): 0.6346 0.6346 4.1367 4.1367 4.3077 4.3077 4.4189 4.4189 4.9025 4.9025 6.3242 6.3242 6.5775 6.5775 6.7075 6.7075 6.8716 6.8716 6.8991 6.8991 6.9311 6.9311 6.9541 6.9541 8.2458 8.2458 8.4986 8.4986 8.8356 8.8356 k =-0.2500 0.1419 0.2875 ( 5211 PWs) bands (ev): 0.5814 0.5814 4.1593 4.1593 4.2712 4.2712 4.4700 4.4700 4.9712 4.9712 6.3282 6.3282 6.5945 6.5945 6.6874 6.6874 6.8405 6.8405 6.8789 6.8789 6.9241 6.9241 6.9632 6.9632 8.2936 8.2936 8.4954 8.4954 8.8453 8.8453 k =-0.2391 0.1357 0.2750 ( 5215 PWs) bands (ev): 0.5289 0.5289 4.1841 4.1841 4.2359 4.2359 4.5227 4.5227 5.0413 5.0413 6.3304 6.3304 6.6118 6.6118 6.6674 6.6674 6.7973 6.7973 6.8714 6.8714 6.9150 6.9150 6.9708 6.9708 8.3422 8.3422 8.4934 8.4934 8.8528 8.8528 k =-0.2283 0.1295 0.2625 ( 5209 PWs) bands (ev): 0.4773 0.4773 4.1984 4.1984 4.2147 4.2147 4.5766 4.5766 5.1125 5.1125 6.3312 6.3312 6.6293 6.6293 6.6476 6.6476 6.7531 6.7531 6.8661 6.8661 6.9021 6.9021 6.9766 6.9766 8.3910 8.3910 8.4945 8.4945 8.8591 8.8591 k =-0.2174 0.1234 0.2500 ( 5205 PWs) bands (ev): 0.4268 0.4268 4.1672 4.1672 4.2427 4.2427 4.6316 4.6316 5.1846 5.1846 6.3310 6.3310 6.6282 6.6282 6.6469 6.6469 6.7095 6.7095 6.8609 6.8609 6.8857 6.8857 6.9803 6.9803 8.4379 8.4379 8.5017 8.5017 8.8647 8.8647 k =-0.2065 0.1172 0.2375 ( 5205 PWs) bands (ev): 0.3776 0.3776 4.1356 4.1356 4.2748 4.2748 4.6877 4.6877 5.2570 5.2570 6.3299 6.3299 6.6096 6.6096 6.6603 6.6603 6.6703 6.6703 6.8495 6.8495 6.8713 6.8713 6.9823 6.9823 8.4754 8.4754 8.5232 8.5232 8.8700 8.8700 k =-0.1957 0.1110 0.2250 ( 5203 PWs) bands (ev): 0.3300 0.3300 4.1053 4.1053 4.3094 4.3094 4.7445 4.7445 5.3295 5.3295 6.3279 6.3279 6.5918 6.5918 6.6230 6.6230 6.6826 6.6826 6.8241 6.8241 6.8668 6.8668 6.9824 6.9824 8.4984 8.4984 8.5647 8.5647 8.8750 8.8750 k =-0.1848 0.1049 0.2125 ( 5199 PWs) bands (ev): 0.2840 0.2840 4.0763 4.0763 4.3463 4.3463 4.8020 4.8020 5.4016 5.4016 6.3251 6.3251 6.5746 6.5746 6.5819 6.5819 6.6989 6.6989 6.7906 6.7906 6.8669 6.8669 6.9810 6.9810 8.5182 8.5182 8.6148 8.6148 8.8799 8.8799 k =-0.1739 0.0987 0.2000 ( 5201 PWs) bands (ev): 0.2399 0.2399 4.0487 4.0487 4.3854 4.3854 4.8599 4.8599 5.4728 5.4728 6.3210 6.3210 6.5406 6.5406 6.5594 6.5594 6.7118 6.7118 6.7550 6.7550 6.8692 6.8692 6.9781 6.9781 8.5408 8.5408 8.6674 8.6674 8.8845 8.8845 k =-0.1630 0.0925 0.1875 ( 5201 PWs) bands (ev): 0.1977 0.1977 4.0227 4.0227 4.4267 4.4267 4.9180 4.9180 5.5426 5.5426 6.3151 6.3151 6.5011 6.5011 6.5445 6.5445 6.6971 6.6971 6.7432 6.7432 6.8731 6.8731 6.9740 6.9740 8.5673 8.5673 8.7208 8.7208 8.8889 8.8889 k =-0.1522 0.0864 0.1750 ( 5207 PWs) bands (ev): 0.1577 0.1577 3.9982 3.9982 4.4701 4.4701 4.9761 4.9761 5.6103 5.6103 6.3063 6.3063 6.4631 6.4631 6.5305 6.5305 6.6556 6.6556 6.7557 6.7557 6.8783 6.8783 6.9690 6.9690 8.5975 8.5975 8.7739 8.7739 8.8929 8.8929 k =-0.1413 0.0802 0.1625 ( 5205 PWs) bands (ev): 0.1199 0.1199 3.9753 3.9753 4.5154 4.5154 5.0340 5.0340 5.6749 5.6749 6.2931 6.2931 6.4269 6.4269 6.5173 6.5173 6.6120 6.6120 6.7708 6.7708 6.8844 6.8844 6.9631 6.9631 8.6308 8.6308 8.8251 8.8251 8.8961 8.8961 k =-0.1304 0.0740 0.1500 ( 5207 PWs) bands (ev): 0.0845 0.0845 3.9539 3.9539 4.5625 4.5625 5.0915 5.0915 5.7354 5.7354 6.2735 6.2735 6.3935 6.3935 6.5044 6.5044 6.5721 6.5721 6.7858 6.7858 6.8911 6.8911 6.9569 6.9569 8.6666 8.6666 8.8704 8.8704 8.8977 8.8977 k =-0.1196 0.0679 0.1375 ( 5199 PWs) bands (ev): 0.0515 0.0515 3.9342 3.9342 4.6113 4.6113 5.1484 5.1484 5.7901 5.7901 6.2452 6.2452 6.3641 6.3641 6.4911 6.4911 6.5400 6.5400 6.8002 6.8002 6.8977 6.8977 6.9504 6.9504 8.7039 8.7039 8.8954 8.8954 8.8996 8.8996 k =-0.1087 0.0617 0.1250 ( 5207 PWs) bands (ev): 0.0211 0.0211 3.9161 3.9161 4.6615 4.6615 5.2045 5.2045 5.8368 5.8368 6.2071 6.2071 6.3406 6.3406 6.4772 6.4772 6.5179 6.5179 6.8137 6.8137 6.9036 6.9036 6.9443 6.9443 8.7411 8.7411 8.8884 8.8884 8.9113 8.9113 k =-0.0978 0.0555 0.1125 ( 5205 PWs) bands (ev): -0.0067 -0.0067 3.8997 3.8997 4.7127 4.7127 5.2597 5.2597 5.8729 5.8729 6.1600 6.1600 6.3252 6.3252 6.4643 6.4643 6.5042 6.5042 6.8263 6.8263 6.9079 6.9079 6.9392 6.9392 8.7765 8.7765 8.8786 8.8786 8.9188 8.9188 k =-0.0870 0.0493 0.1000 ( 5217 PWs) bands (ev): -0.0317 -0.0317 3.8849 3.8849 4.7647 4.7647 5.3137 5.3137 5.8954 5.8954 6.1064 6.1064 6.3201 6.3201 6.4544 6.4544 6.4956 6.4956 6.8377 6.8377 6.9095 6.9095 6.9359 6.9359 8.8067 8.8068 8.8689 8.8689 8.9287 8.9287 k =-0.0761 0.0432 0.0875 ( 5221 PWs) bands (ev): -0.0539 -0.0539 3.8719 3.8719 4.8168 4.8168 5.3664 5.3664 5.9028 5.9028 6.0493 6.0493 6.3261 6.3261 6.4478 6.4478 6.4899 6.4899 6.8476 6.8476 6.9083 6.9083 6.9345 6.9345 8.8272 8.8272 8.8617 8.8617 8.9443 8.9443 k =-0.0652 0.0370 0.0750 ( 5209 PWs) bands (ev): -0.0733 -0.0733 3.8605 3.8605 4.8684 4.8684 5.4178 5.4178 5.8957 5.8957 5.9915 5.9915 6.3411 6.3411 6.4445 6.4445 6.4861 6.4861 6.8560 6.8560 6.9053 6.9053 6.9337 6.9337 8.8333 8.8333 8.8606 8.8606 8.9666 8.9666 k =-0.0543 0.0308 0.0625 ( 5209 PWs) bands (ev): -0.0898 -0.0898 3.8509 3.8509 4.9182 4.9182 5.4675 5.4675 5.8764 5.8764 5.9362 5.9362 6.3607 6.3607 6.4446 6.4446 6.4836 6.4836 6.8624 6.8624 6.9022 6.9022 6.9326 6.9326 8.8299 8.8299 8.8629 8.8629 8.9929 8.9929 k =-0.0435 0.0247 0.0500 ( 5213 PWs) bands (ev): -0.1034 -0.1034 3.8430 3.8430 4.9647 4.9647 5.5155 5.5155 5.8467 5.8467 5.8870 5.8870 6.3792 6.3792 6.4490 6.4490 6.4820 6.4820 6.8666 6.8666 6.8999 6.8999 6.9306 6.9306 8.8244 8.8244 8.8642 8.8642 9.0194 9.0194 k =-0.0326 0.0185 0.0375 ( 5205 PWs) bands (ev): -0.1139 -0.1139 3.8369 3.8369 5.0060 5.0060 5.5612 5.5612 5.8107 5.8107 5.8458 5.8458 6.3924 6.3924 6.4583 6.4583 6.4812 6.4812 6.8687 6.8687 6.8988 6.8988 6.9279 6.9279 8.8195 8.8195 8.8643 8.8643 9.0429 9.0429 k =-0.0217 0.0123 0.0250 ( 5199 PWs) bands (ev): -0.1215 -0.1215 3.8325 3.8325 5.0391 5.0391 5.6035 5.6035 5.7763 5.7763 5.8104 5.8104 6.3994 6.3994 6.4696 6.4696 6.4811 6.4811 6.8691 6.8691 6.8986 6.8986 6.9253 6.9253 8.8158 8.8158 8.8639 8.8639 9.0613 9.0613 k =-0.0109 0.0062 0.0125 ( 5197 PWs) bands (ev): -0.1261 -0.1261 3.8299 3.8299 5.0609 5.0609 5.6390 5.6390 5.7505 5.7505 5.7819 5.7819 6.4024 6.4024 6.4769 6.4769 6.4829 6.4829 6.8689 6.8689 6.8987 6.8987 6.9235 6.9235 8.8135 8.8135 8.8634 8.8634 9.0731 9.0731 k = 0.0000 0.0000 0.0000 ( 5199 PWs) bands (ev): -0.1276 -0.1276 3.8290 3.8290 5.0685 5.0685 5.6556 5.6556 5.7392 5.7392 5.7699 5.7699 6.4033 6.4033 6.4782 6.4782 6.4850 6.4850 6.8687 6.8687 6.8987 6.8987 6.9228 6.9228 8.8127 8.8127 8.8633 8.8633 9.0771 9.0771 k = 0.0000 0.0000 0.0000 ( 5199 PWs) bands (ev): -0.1276 -0.1276 3.8290 3.8290 5.0685 5.0685 5.6556 5.6556 5.7392 5.7392 5.7699 5.7699 6.4033 6.4033 6.4782 6.4782 6.4850 6.4850 6.8687 6.8687 6.8987 6.8987 6.9228 6.9228 8.8127 8.8127 8.8633 8.8633 9.0771 9.0771 k = 0.0087 0.0154-0.0000 ( 5211 PWs) bands (ev): -0.1259 -0.1259 3.8241 3.8241 5.0701 5.0701 5.6615 5.6615 5.7371 5.7371 5.7676 5.7676 6.4006 6.4006 6.4742 6.4742 6.4859 6.4859 6.8712 6.8712 6.8995 6.8995 6.9286 6.9286 8.8104 8.8104 8.8621 8.8621 9.0722 9.0722 k = 0.0175 0.0308-0.0000 ( 5227 PWs) bands (ev): -0.1208 -0.1208 3.8095 3.8095 5.0748 5.0748 5.6790 5.6790 5.7307 5.7307 5.7609 5.7609 6.3906 6.3906 6.4659 6.4659 6.4887 6.4887 6.8765 6.8765 6.9015 6.9015 6.9468 6.9468 8.8032 8.8032 8.8586 8.8586 9.0580 9.0580 k = 0.0262 0.0462-0.0000 ( 5219 PWs) bands (ev): -0.1124 -0.1124 3.7858 3.7858 5.0827 5.0827 5.7075 5.7075 5.7202 5.7202 5.7500 5.7500 6.3693 6.3693 6.4603 6.4603 6.4934 6.4934 6.8819 6.8819 6.9049 6.9049 6.9767 6.9767 8.7914 8.7914 8.8527 8.8527 9.0354 9.0354 k = 0.0350 0.0616-0.0000 ( 5203 PWs) bands (ev): -0.1006 -0.1006 3.7539 3.7539 5.0937 5.0937 5.7056 5.7056 5.7321 5.7321 5.7491 5.7491 6.3371 6.3371 6.4606 6.4606 6.5000 6.5000 6.8871 6.8871 6.9094 6.9094 7.0151 7.0151 8.7749 8.7749 8.8443 8.8443 9.0059 9.0059 k = 0.0437 0.0771-0.0000 ( 5211 PWs) bands (ev): -0.0855 -0.0855 3.7147 3.7147 5.1077 5.1077 5.6873 5.6873 5.7140 5.7140 5.7961 5.7961 6.2978 6.2978 6.4655 6.4655 6.5084 6.5084 6.8923 6.8923 6.9150 6.9150 7.0591 7.0591 8.7537 8.7537 8.8329 8.8329 8.9713 8.9713 k = 0.0525 0.0925-0.0000 ( 5211 PWs) bands (ev): -0.0670 -0.0670 3.6692 3.6692 5.1248 5.1248 5.6653 5.6653 5.6909 5.6909 5.8528 5.8528 6.2545 6.2545 6.4736 6.4736 6.5186 6.5186 6.8978 6.8978 6.9214 6.9214 7.1064 7.1064 8.7281 8.7281 8.8178 8.8178 8.9338 8.9338 k = 0.0612 0.1079-0.0000 ( 5219 PWs) bands (ev): -0.0452 -0.0452 3.6185 3.6185 5.1449 5.1449 5.6400 5.6400 5.6642 5.6642 5.9169 5.9169 6.2092 6.2092 6.4841 6.4841 6.5306 6.5306 6.9037 6.9037 6.9286 6.9286 7.1555 7.1555 8.6981 8.6981 8.7978 8.7978 8.8960 8.8960 k = 0.0700 0.1233-0.0000 ( 5227 PWs) bands (ev): -0.0200 -0.0200 3.5635 3.5635 5.1679 5.1679 5.6116 5.6116 5.6343 5.6343 5.9874 5.9874 6.1632 6.1632 6.4966 6.4966 6.5444 6.5444 6.9102 6.9102 6.9365 6.9365 7.2052 7.2052 8.6639 8.6639 8.7710 8.7710 8.8610 8.8610 k = 0.0787 0.1387-0.0000 ( 5219 PWs) bands (ev): 0.0084 0.0084 3.5050 3.5050 5.1938 5.1938 5.5803 5.5803 5.6016 5.6016 6.0636 6.0636 6.1171 6.1171 6.5106 6.5106 6.5597 6.5597 6.9173 6.9173 6.9449 6.9449 7.2549 7.2549 8.6256 8.6256 8.7362 8.7362 8.8310 8.8310 k = 0.0875 0.1541-0.0000 ( 5211 PWs) bands (ev): 0.0401 0.0401 3.4438 3.4438 5.2224 5.2224 5.5466 5.5466 5.5663 5.5663 6.0715 6.0715 6.1447 6.1447 6.5260 6.5260 6.5765 6.5765 6.9251 6.9251 6.9538 6.9538 7.3039 7.3039 8.5835 8.5835 8.6947 8.6947 8.8054 8.8054 k = 0.0962 0.1695-0.0000 ( 5219 PWs) bands (ev): 0.0750 0.0750 3.3806 3.3806 5.2537 5.2537 5.5105 5.5105 5.5288 5.5288 6.0268 6.0268 6.2300 6.2300 6.5425 6.5425 6.5945 6.5945 6.9337 6.9337 6.9633 6.9633 7.3516 7.3516 8.5379 8.5379 8.6494 8.6494 8.7825 8.7825 k = 0.1049 0.1849-0.0000 ( 5215 PWs) bands (ev): 0.1131 0.1131 3.3157 3.3157 5.2876 5.2876 5.4724 5.4724 5.4894 5.4894 5.9834 5.9834 6.3191 6.3191 6.5596 6.5596 6.6136 6.6136 6.9433 6.9433 6.9734 6.9734 7.3976 7.3976 8.4888 8.4888 8.6022 8.6022 8.7609 8.7609 k = 0.1137 0.2003-0.0000 ( 5211 PWs) bands (ev): 0.1544 0.1544 3.2498 3.2498 5.3237 5.3237 5.4326 5.4326 5.4486 5.4486 5.9414 5.9414 6.4115 6.4115 6.5772 6.5772 6.6333 6.6333 6.9541 6.9541 6.9844 6.9844 7.4414 7.4414 8.4367 8.4367 8.5545 8.5545 8.7399 8.7399 k = 0.1224 0.2157-0.0000 ( 5199 PWs) bands (ev): 0.1989 0.1989 3.1831 3.1831 5.3606 5.3606 5.3913 5.3913 5.4079 5.4079 5.9010 5.9010 6.5069 6.5069 6.5946 6.5946 6.6534 6.6534 6.9666 6.9666 6.9965 6.9965 7.4824 7.4824 8.3817 8.3817 8.5070 8.5070 8.7196 8.7196 k = 0.1312 0.2312-0.0000 ( 5199 PWs) bands (ev): 0.2465 0.2465 3.1160 3.1160 5.3487 5.3487 5.3581 5.3581 5.4078 5.4078 5.8625 5.8625 6.6048 6.6048 6.6116 6.6116 6.6735 6.6735 6.9810 6.9810 7.0100 7.0100 7.5203 7.5203 8.3241 8.3241 8.4604 8.4604 8.6999 8.6999 k = 0.1399 0.2466-0.0000 ( 5199 PWs) bands (ev): 0.2972 0.2972 3.0488 3.0488 5.3050 5.3050 5.3152 5.3152 5.4491 5.4491 5.8259 5.8259 6.6275 6.6275 6.6909 6.6909 6.7069 6.7069 6.9977 6.9977 7.0256 7.0256 7.5544 7.5544 8.2643 8.2643 8.4149 8.4149 8.6813 8.6813 k = 0.1487 0.2620-0.0000 ( 5179 PWs) bands (ev): 0.3509 0.3509 2.9817 2.9817 5.2605 5.2605 5.2702 5.2702 5.4938 5.4938 5.7913 5.7913 6.6420 6.6420 6.7100 6.7100 6.8082 6.8082 7.0172 7.0172 7.0437 7.0437 7.5845 7.5845 8.2024 8.2024 8.3709 8.3709 8.6641 8.6641 k = 0.1574 0.2774-0.0000 ( 5192 PWs) bands (ev): 0.4076 0.4076 2.9149 2.9149 5.2153 5.2153 5.2244 5.2244 5.5405 5.5405 5.7589 5.7589 6.6547 6.6547 6.7260 6.7260 6.9122 6.9122 7.0397 7.0397 7.0651 7.0651 7.6099 7.6099 8.1389 8.1389 8.3286 8.3286 8.6486 8.6486 k = 0.1662 0.2928-0.0000 ( 5192 PWs) bands (ev): 0.4672 0.4672 2.8486 2.8486 5.1696 5.1696 5.1783 5.1783 5.5887 5.5887 5.7287 5.7287 6.6651 6.6651 6.7396 6.7396 7.0166 7.0166 7.0656 7.0656 7.0914 7.0914 7.6302 7.6302 8.0739 8.0739 8.2882 8.2882 8.6354 8.6354 k = 0.1749 0.3082-0.0000 ( 5184 PWs) bands (ev): 0.5298 0.5298 2.7830 2.7830 5.1237 5.1237 5.1319 5.1319 5.6381 5.6381 5.7009 5.7009 6.6732 6.6732 6.7504 6.7504 7.0948 7.0948 7.1034 7.1034 7.1408 7.1408 7.6452 7.6452 8.0077 8.0077 8.2498 8.2498 8.6247 8.6247 k = 0.1837 0.3236-0.0000 ( 5196 PWs) bands (ev): 0.5952 0.5952 2.7181 2.7181 5.0776 5.0776 5.0855 5.0855 5.6754 5.6754 5.6886 5.6886 6.6789 6.6789 6.7582 6.7582 7.1275 7.1275 7.1432 7.1432 7.2425 7.2425 7.6545 7.6545 7.9407 7.9407 8.2135 8.2135 8.6167 8.6167 k = 0.1924 0.3390-0.0000 ( 5212 PWs) bands (ev): 0.6635 0.6635 2.6541 2.6541 5.0315 5.0315 5.0393 5.0393 5.6523 5.6523 5.7397 5.7397 6.6822 6.6822 6.7630 6.7630 7.1634 7.1634 7.1796 7.1796 7.3527 7.3527 7.6583 7.6583 7.8731 7.8731 8.1795 8.1795 8.6116 8.6116 k = 0.2011 0.3544-0.0000 ( 5212 PWs) bands (ev): 0.7344 0.7344 2.5912 2.5912 4.9855 4.9855 4.9934 4.9934 5.6316 5.6316 5.7911 5.7911 6.6833 6.6833 6.7650 6.7650 7.2023 7.2023 7.2187 7.2187 7.4651 7.4651 7.6566 7.6566 7.8052 7.8052 8.1478 8.1478 8.6091 8.6091 k = 0.2099 0.3698-0.0000 ( 5240 PWs) bands (ev): 0.8081 0.8081 2.5293 2.5293 4.9399 4.9399 4.9479 4.9479 5.6135 5.6135 5.8424 5.8424 6.6823 6.6823 6.7644 6.7644 7.2440 7.2440 7.2606 7.2606 7.5791 7.5791 7.6496 7.6496 7.7373 7.7373 8.1184 8.1184 8.6091 8.6091 k = 0.2186 0.3853-0.0000 ( 5240 PWs) bands (ev): 0.8844 0.8844 2.4687 2.4687 4.8946 4.8946 4.9030 4.9030 5.5978 5.5978 5.8932 5.8932 6.6794 6.6794 6.7614 6.7614 7.2882 7.2882 7.3053 7.3053 7.6380 7.6380 7.6684 7.6684 7.6956 7.6956 8.0915 8.0915 8.6110 8.6110 k = 0.2274 0.4007-0.0000 ( 5228 PWs) bands (ev): 0.9633 0.9633 2.4093 2.4093 4.8498 4.8498 4.8587 4.8587 5.5846 5.5846 5.9431 5.9431 6.6748 6.6748 6.7562 6.7562 7.3345 7.3345 7.3524 7.3524 7.6021 7.6021 7.6222 7.6222 7.8112 7.8112 8.0671 8.0671 8.6143 8.6143 k = 0.2361 0.4161-0.0000 ( 5228 PWs) bands (ev): 1.0447 1.0447 2.3512 2.3512 4.8057 4.8057 4.8151 4.8151 5.5739 5.5739 5.9914 5.9914 6.6687 6.6687 6.7491 6.7491 7.3827 7.3827 7.4016 7.4016 7.5359 7.5359 7.6029 7.6029 7.9287 7.9287 8.0453 8.0453 8.6184 8.6184 k = 0.2449 0.4315-0.0000 ( 5224 PWs) bands (ev): 1.1285 1.1285 2.2946 2.2946 4.7623 4.7623 4.7724 4.7724 5.5657 5.5657 6.0376 6.0376 6.6612 6.6612 6.7403 6.7403 7.4323 7.4323 7.4520 7.4520 7.4714 7.4714 7.5808 7.5808 8.0260 8.0260 8.0472 8.0472 8.6226 8.6226 k = 0.2536 0.4469-0.0000 ( 5224 PWs) bands (ev): 1.2147 1.2147 2.2394 2.2394 4.7197 4.7197 4.7306 4.7306 5.5599 5.5599 6.0809 6.0809 6.6525 6.6525 6.7299 6.7299 7.4074 7.4074 7.4828 7.4828 7.5051 7.5051 7.5565 7.5565 8.0094 8.0094 8.1664 8.1664 8.6262 8.6262 k = 0.2624 0.4623-0.0000 ( 5216 PWs) bands (ev): 1.3031 1.3031 2.1858 2.1858 4.6780 4.6780 4.6899 4.6899 5.5565 5.5565 6.1206 6.1206 6.6427 6.6427 6.7182 6.7182 7.3462 7.3462 7.5255 7.5255 7.5392 7.5392 7.5583 7.5583 7.9955 7.9955 8.2862 8.2862 8.6287 8.6287 k = 0.2711 0.4777-0.0000 ( 5208 PWs) bands (ev): 1.3938 1.3938 2.1337 2.1337 4.6373 4.6373 4.6502 4.6502 5.5555 5.5555 6.1558 6.1558 6.6320 6.6320 6.7052 6.7052 7.2876 7.2876 7.5020 7.5020 7.5873 7.5873 7.6123 7.6123 7.9843 7.9843 8.4061 8.4061 8.6293 8.6293 k = 0.2799 0.4931-0.0000 ( 5208 PWs) bands (ev): 1.4866 1.4866 2.0832 2.0832 4.5976 4.5976 4.6116 4.6116 5.5567 5.5567 6.1855 6.1855 6.6205 6.6205 6.6912 6.6912 7.2323 7.2323 7.4744 7.4744 7.6388 7.6388 7.6663 7.6663 7.9759 7.9759 8.5184 8.5184 8.5707 8.5707 k = 0.2886 0.5085-0.0000 ( 5192 PWs) bands (ev): 1.5814 1.5814 2.0344 2.0344 4.5590 4.5590 4.5743 4.5743 5.5602 5.5602 6.2087 6.2087 6.6082 6.6082 6.6763 6.6763 7.1809 7.1809 7.4465 7.4465 7.6898 7.6898 7.7199 7.7199 7.9703 7.9703 8.4597 8.4597 8.6229 8.6229 k = 0.2973 0.5239-0.0000 ( 5196 PWs) bands (ev): 1.6782 1.6782 1.9874 1.9874 4.5216 4.5216 4.5382 4.5382 5.5657 5.5657 6.2243 6.2243 6.5954 6.5954 6.6606 6.6606 7.1342 7.1342 7.4188 7.4188 7.7395 7.7395 7.7725 7.7725 7.9676 7.9676 8.3651 8.3651 8.6150 8.6150 k = 0.3061 0.5394-0.0000 ( 5196 PWs) bands (ev): 1.7767 1.7767 1.9421 1.9421 4.4855 4.4855 4.5034 4.5034 5.5733 5.5733 6.2312 6.2312 6.5821 6.5821 6.6443 6.6443 7.0928 7.0928 7.3919 7.3919 7.7872 7.7872 7.8232 7.8232 7.9679 7.9679 8.2726 8.2726 8.6034 8.6034 k = 0.3148 0.5548-0.0000 ( 5208 PWs) bands (ev): 1.8754 1.8754 1.9001 1.9001 4.4506 4.4506 4.4700 4.4700 5.5827 5.5827 6.2285 6.2285 6.5685 6.5685 6.6275 6.6275 7.0573 7.0573 7.3660 7.3660 7.8320 7.8320 7.8709 7.8709 7.9714 7.9714 8.1831 8.1831 8.5879 8.5879 k = 0.3236 0.5702-0.0000 ( 5204 PWs) bands (ev): 1.8561 1.8561 1.9796 1.9796 4.4171 4.4171 4.4379 4.4379 5.5938 5.5938 6.2158 6.2158 6.5546 6.5546 6.6104 6.6104 7.0280 7.0280 7.3416 7.3416 7.8729 7.8729 7.9141 7.9141 7.9783 7.9783 8.0974 8.0974 8.5682 8.5682 k = 0.3323 0.5856-0.0000 ( 5200 PWs) bands (ev): 1.8164 1.8164 2.0829 2.0829 4.3850 4.3850 4.4073 4.4073 5.6065 5.6065 6.1931 6.1931 6.5406 6.5406 6.5930 6.5930 7.0045 7.0045 7.3189 7.3189 7.9087 7.9087 7.9463 7.9463 7.9889 7.9889 8.0212 8.0212 8.5442 8.5442 k = 0.3411 0.6010-0.0000 ( 5192 PWs) bands (ev): 1.7784 1.7784 2.1876 2.1876 4.3543 4.3543 4.3781 4.3781 5.6205 5.6205 6.1606 6.1606 6.5265 6.5265 6.5755 6.5755 6.9863 6.9863 7.2983 7.2983 7.9166 7.9166 7.9387 7.9387 8.0031 8.0031 8.0046 8.0046 8.5160 8.5160 k = 0.3498 0.6164-0.0000 ( 5192 PWs) bands (ev): 1.7422 1.7422 2.2935 2.2935 4.3250 4.3250 4.3504 4.3504 5.6357 5.6357 6.1193 6.1193 6.5125 6.5125 6.5581 6.5581 6.9726 6.9726 7.2801 7.2801 7.8439 7.8439 7.9631 7.9631 8.0205 8.0205 8.0276 8.0276 8.4834 8.4834 k = 0.3586 0.6318-0.0000 ( 5200 PWs) bands (ev): 1.7079 1.7079 2.4005 2.4005 4.2973 4.2973 4.3242 4.3242 5.6519 5.6519 6.0702 6.0702 6.4987 6.4987 6.5408 6.5408 6.9623 6.9623 7.2646 7.2646 7.7702 7.7702 7.9834 7.9834 8.0389 8.0389 8.0481 8.0481 8.4468 8.4468 k = 0.3673 0.6472-0.0000 ( 5192 PWs) bands (ev): 1.6756 1.6756 2.5082 2.5082 4.2710 4.2710 4.2994 4.2994 5.6688 5.6688 6.0142 6.0142 6.4852 6.4852 6.5239 6.5239 6.9546 6.9546 7.2520 7.2520 7.6990 7.6990 8.0006 8.0006 8.0572 8.0572 8.0628 8.0628 8.4063 8.4063 k = 0.3761 0.6626-0.0000 ( 5188 PWs) bands (ev): 1.6453 1.6453 2.6165 2.6165 4.2464 4.2464 4.2763 4.2763 5.6861 5.6861 5.9524 5.9524 6.4721 6.4721 6.5074 6.5074 6.9487 6.9487 7.2425 7.2425 7.6307 7.6307 8.0146 8.0146 8.0713 8.0713 8.0758 8.0758 8.3622 8.3622 k = 0.3848 0.6780-0.0000 ( 5212 PWs) bands (ev): 1.6169 1.6169 2.7251 2.7251 4.2233 4.2233 4.2546 4.2546 5.7037 5.7037 5.8856 5.8856 6.4594 6.4594 6.4915 6.4915 6.9440 6.9440 7.2366 7.2366 7.5658 7.5658 8.0246 8.0246 8.0747 8.0747 8.0959 8.0959 8.3151 8.3151 k = 0.3935 0.6935-0.0000 ( 5208 PWs) bands (ev): 1.5906 1.5906 2.8337 2.8337 4.2018 4.2018 4.2345 4.2345 5.7212 5.7212 5.8147 5.8147 6.4472 6.4472 6.4763 6.4763 6.9403 6.9403 7.2342 7.2342 7.5042 7.5042 8.0300 8.0300 8.0738 8.0738 8.1186 8.1186 8.2659 8.2659 k = 0.4023 0.7089-0.0000 ( 5224 PWs) bands (ev): 1.5662 1.5662 2.9419 2.9419 4.1819 4.1819 4.2160 4.2160 5.7381 5.7381 5.7407 5.7407 6.4357 6.4357 6.4618 6.4618 6.9373 6.9373 7.2357 7.2357 7.4460 7.4460 8.0313 8.0313 8.0697 8.0697 8.1416 8.1416 8.2172 8.2172 k = 0.4110 0.7243-0.0000 ( 5252 PWs) bands (ev): 1.5439 1.5439 3.0492 3.0492 4.1637 4.1637 4.1991 4.1991 5.6633 5.6633 5.7550 5.7550 6.4249 6.4249 6.4482 6.4482 6.9352 6.9352 7.2412 7.2412 7.3915 7.3915 8.0292 8.0292 8.0633 8.0633 8.1405 8.1405 8.1943 8.1943 k = 0.4110 0.7243-0.0000 ( 5252 PWs) bands (ev): 1.5439 1.5439 3.0492 3.0492 4.1637 4.1637 4.1991 4.1991 5.6633 5.6633 5.7550 5.7550 6.4249 6.4249 6.4482 6.4482 6.9352 6.9352 7.2412 7.2412 7.3915 7.3915 8.0292 8.0292 8.0633 8.0633 8.1405 8.1405 8.1943 8.1943 k = 0.4068 0.7168 0.0151 ( 5231 PWs) bands (ev): 1.5529 1.5529 2.9980 2.9980 4.1728 4.1728 4.2076 4.2076 5.6994 5.6994 5.7468 5.7468 6.4321 6.4321 6.4566 6.4566 6.9365 6.9365 7.2365 7.2365 7.4151 7.4151 8.0240 8.0240 8.0612 8.0612 8.1521 8.1521 8.2036 8.2036 k = 0.4026 0.7093 0.0303 ( 5218 PWs) bands (ev): 1.5594 1.5594 2.9476 2.9476 4.1816 4.1816 4.2192 4.2192 5.7240 5.7240 5.7461 5.7461 6.4413 6.4413 6.4710 6.4710 6.9387 6.9387 7.2295 7.2295 7.4340 7.4340 8.0044 8.0044 8.0547 8.0547 8.1564 8.1564 8.2331 8.2331 k = 0.3983 0.7019 0.0454 ( 5223 PWs) bands (ev): 1.5634 1.5634 2.8982 2.8982 4.1867 4.1867 4.2375 4.2375 5.7142 5.7142 5.7761 5.7761 6.4492 6.4492 6.4938 6.4938 6.9419 6.9419 7.2206 7.2206 7.4474 7.4474 7.9711 7.9711 8.0532 8.0532 8.1575 8.1575 8.2686 8.2686 k = 0.3941 0.6944 0.0605 ( 5222 PWs) bands (ev): 1.5652 1.5652 2.8498 2.8498 4.1874 4.1874 4.2635 4.2635 5.6952 5.6952 5.8126 5.8126 6.4552 6.4552 6.5239 6.5239 6.9460 6.9460 7.2100 7.2100 7.4544 7.4544 7.9291 7.9291 8.0577 8.0577 8.1548 8.1548 8.3054 8.3054 k = 0.3899 0.6869 0.0756 ( 5220 PWs) bands (ev): 1.5648 1.5648 2.8024 2.8024 4.1848 4.1848 4.2962 4.2962 5.6720 5.6720 5.8516 5.8516 6.4601 6.4601 6.5589 6.5589 6.9509 6.9509 7.1981 7.1981 7.4549 7.4549 7.8819 7.8819 8.0671 8.0671 8.1479 8.1479 8.3422 8.3422 k = 0.3856 0.6795 0.0908 ( 5218 PWs) bands (ev): 1.5627 1.5627 2.7562 2.7562 4.1800 4.1800 4.3347 4.3347 5.6457 5.6457 5.8932 5.8932 6.4641 6.4641 6.5964 6.5964 6.9563 6.9563 7.1855 7.1855 7.4490 7.4490 7.8314 7.8314 8.0803 8.0803 8.1373 8.1373 8.3788 8.3788 k = 0.3814 0.6720 0.1059 ( 5216 PWs) bands (ev): 1.5589 1.5589 2.7110 2.7110 4.1736 4.1736 4.3784 4.3784 5.6171 5.6171 5.9373 5.9373 6.4674 6.4674 6.6348 6.6348 6.9617 6.9617 7.1729 7.1729 7.4371 7.4371 7.7787 7.7787 8.0940 8.0940 8.1256 8.1256 8.4155 8.4155 k = 0.3771 0.6645 0.1210 ( 5220 PWs) bands (ev): 1.5538 1.5538 2.6670 2.6670 4.1662 4.1662 4.4269 4.4269 5.5869 5.5869 5.9837 5.9837 6.4700 6.4700 6.6726 6.6726 6.9667 6.9667 7.1612 7.1612 7.4200 7.4200 7.7248 7.7248 8.0946 8.0946 8.1256 8.1256 8.4529 8.4529 k = 0.3729 0.6571 0.1362 ( 5220 PWs) bands (ev): 1.5477 1.5477 2.6241 2.6241 4.1582 4.1582 4.4799 4.4799 5.5556 5.5556 6.0324 6.0324 6.4720 6.4720 6.7086 6.7086 6.9702 6.9702 7.1516 7.1516 7.3987 7.3987 7.6702 7.6702 8.0776 8.0776 8.1409 8.1409 8.4914 8.4914 k = 0.3687 0.6496 0.1513 ( 5218 PWs) bands (ev): 1.5408 1.5408 2.5825 2.5825 4.1499 4.1499 4.5369 4.5369 5.5237 5.5237 6.0830 6.0830 6.4733 6.4733 6.7420 6.7420 6.9713 6.9713 7.1453 7.1453 7.3740 7.3740 7.6154 7.6154 8.0552 8.0552 8.1581 8.1581 8.5316 8.5316 k = 0.3644 0.6421 0.1664 ( 5217 PWs) bands (ev): 1.5335 1.5335 2.5421 2.5421 4.1417 4.1417 4.5976 4.5976 5.4914 5.4914 6.1352 6.1352 6.4738 6.4738 6.7721 6.7721 6.9691 6.9691 7.1434 7.1434 7.3470 7.3470 7.5610 7.5610 8.0300 8.0300 8.1737 8.1737 8.5741 8.5741 k = 0.3602 0.6347 0.1816 ( 5215 PWs) bands (ev): 1.5259 1.5259 2.5031 2.5031 4.1338 4.1338 4.6617 4.6617 5.4590 5.4590 6.1887 6.1887 6.4737 6.4737 6.7985 6.7985 6.9631 6.9631 7.1464 7.1464 7.3182 7.3182 7.5072 7.5072 8.0024 8.0024 8.1866 8.1866 8.6189 8.6189 k = 0.3559 0.6272 0.1967 ( 5217 PWs) bands (ev): 1.5184 1.5184 2.4653 2.4653 4.1263 4.1263 4.7288 4.7288 5.4266 5.4266 6.2430 6.2430 6.4729 6.4729 6.8210 6.8210 6.9535 6.9535 7.1544 7.1544 7.2886 7.2886 7.4544 7.4544 7.9726 7.9726 8.1959 8.1959 8.6661 8.6661 k = 0.3517 0.6197 0.2118 ( 5217 PWs) bands (ev): 1.5112 1.5112 2.4287 2.4287 4.1196 4.1196 4.7987 4.7987 5.3943 5.3943 6.2979 6.2979 6.4714 6.4714 6.8393 6.8393 6.9413 6.9413 7.1666 7.1666 7.2589 7.2589 7.4028 7.4028 7.9407 7.9407 8.2011 8.2011 8.7154 8.7154 k = 0.3475 0.6123 0.2269 ( 5222 PWs) bands (ev): 1.5045 1.5045 2.3935 2.3935 4.1137 4.1137 4.8710 4.8710 5.3620 5.3620 6.3529 6.3529 6.4693 6.4693 6.8534 6.8534 6.9272 6.9272 7.1818 7.1818 7.2302 7.2302 7.3526 7.3526 7.9067 7.9067 8.2020 8.2020 8.7663 8.7663 k = 0.3432 0.6048 0.2421 ( 5230 PWs) bands (ev): 1.4985 1.4985 2.3596 2.3596 4.1088 4.1088 4.9454 4.9454 5.3297 5.3297 6.4071 6.4071 6.4672 6.4672 6.8633 6.8633 6.9122 6.9122 7.1907 7.1907 7.2117 7.2117 7.3040 7.3040 7.8707 7.8707 8.1984 8.1984 8.8182 8.8182 k = 0.3390 0.5973 0.2572 ( 5220 PWs) bands (ev): 1.4934 1.4934 2.3270 2.3270 4.1050 4.1050 5.0216 5.0216 5.2972 5.2972 6.4520 6.4520 6.4731 6.4731 6.8688 6.8688 6.8971 6.8971 7.1690 7.1690 7.2280 7.2280 7.2571 7.2571 7.8329 7.8329 8.1904 8.1904 8.8706 8.8706 k = 0.3348 0.5899 0.2723 ( 5219 PWs) bands (ev): 1.4893 1.4893 2.2956 2.2956 4.1025 4.1025 5.0992 5.0992 5.2645 5.2645 6.4553 6.4553 6.5192 6.5192 6.8688 6.8688 6.8840 6.8840 7.1434 7.1434 7.2117 7.2117 7.2523 7.2523 7.7935 7.7935 8.1780 8.1780 8.9226 8.9226 k = 0.3305 0.5824 0.2875 ( 5216 PWs) bands (ev): 1.4865 1.4865 2.2654 2.2654 4.1013 4.1013 5.1776 5.1776 5.2318 5.2318 6.4510 6.4510 6.5708 6.5708 6.8601 6.8601 6.8769 6.8769 7.1192 7.1192 7.1685 7.1685 7.2791 7.2791 7.7525 7.7525 8.1615 8.1615 8.9735 8.9735 k = 0.3263 0.5749 0.3026 ( 5218 PWs) bands (ev): 1.4851 1.4851 2.2364 2.2364 4.1015 4.1015 5.1959 5.1959 5.2594 5.2594 6.4457 6.4457 6.6213 6.6213 6.8470 6.8470 6.8721 6.8721 7.0968 7.0968 7.1273 7.1273 7.3079 7.3079 7.7102 7.7102 8.1412 8.1412 9.0223 9.0224 k = 0.3220 0.5675 0.3177 ( 5211 PWs) bands (ev): 1.4851 1.4851 2.2085 2.2085 4.1032 4.1032 5.1614 5.1614 5.3395 5.3395 6.4397 6.4397 6.6698 6.6698 6.8341 6.8341 6.8661 6.8661 7.0748 7.0748 7.0900 7.0900 7.3383 7.3383 7.6668 7.6668 8.1173 8.1173 9.0684 9.0684 k = 0.3178 0.5600 0.3328 ( 5207 PWs) bands (ev): 1.4867 1.4867 2.1815 2.1815 4.1066 4.1066 5.1255 5.1255 5.4204 5.4204 6.4333 6.4333 6.7155 6.7155 6.8228 6.8228 6.8586 6.8586 7.0447 7.0447 7.0652 7.0652 7.3698 7.3698 7.6226 7.6226 8.0903 8.0903 9.1108 9.1108 k = 0.3136 0.5525 0.3480 ( 5204 PWs) bands (ev): 1.4899 1.4899 2.1556 2.1556 4.1115 4.1115 5.0882 5.0882 5.5014 5.5014 6.4266 6.4266 6.7567 6.7567 6.8148 6.8148 6.8500 6.8500 7.0094 7.0094 7.0500 7.0500 7.4021 7.4021 7.5778 7.5778 8.0609 8.0609 9.1490 9.1490 k = 0.3093 0.5451 0.3631 ( 5204 PWs) bands (ev): 1.4949 1.4949 2.1304 2.1304 4.1183 4.1183 5.0495 5.0495 5.5823 5.5823 6.4197 6.4197 6.7846 6.7846 6.8182 6.8182 6.8414 6.8414 6.9748 6.9748 7.0384 7.0384 7.4347 7.4347 7.5327 7.5327 8.0294 8.0294 9.1825 9.1825 k = 0.3051 0.5376 0.3782 ( 5208 PWs) bands (ev): 1.5018 1.5018 2.1059 2.1059 4.1268 4.1268 5.0093 5.0093 5.6625 5.6625 6.4127 6.4127 6.7879 6.7879 6.8279 6.8279 6.8495 6.8495 6.9414 6.9414 7.0297 7.0297 7.4671 7.4671 7.4875 7.4875 7.9967 7.9967 9.2115 9.2115 k = 0.3009 0.5301 0.3934 ( 5211 PWs) bands (ev): 1.5105 1.5105 2.0820 2.0820 4.1373 4.1373 4.9675 4.9675 5.7418 5.7418 6.4058 6.4058 6.7850 6.7850 6.8204 6.8204 6.8800 6.8800 6.9093 6.9093 7.0234 7.0234 7.4425 7.4425 7.4989 7.4989 7.9634 7.9634 9.2361 9.2361 k = 0.2966 0.5227 0.4085 ( 5211 PWs) bands (ev): 1.5211 1.5211 2.0584 2.0584 4.1497 4.1497 4.9244 4.9244 5.8199 5.8199 6.3991 6.3991 6.7815 6.7815 6.8137 6.8137 6.8781 6.8781 6.9093 6.9093 7.0193 7.0193 7.3980 7.3980 7.5294 7.5294 7.9303 7.9303 9.2572 9.2572 k = 0.2924 0.5152 0.4236 ( 5209 PWs) bands (ev): 1.5337 1.5337 2.0351 2.0351 4.1641 4.1641 4.8799 4.8799 5.8962 5.8962 6.3928 6.3928 6.7771 6.7771 6.8108 6.8108 6.8485 6.8485 6.9346 6.9346 7.0171 7.0171 7.3542 7.3542 7.5581 7.5581 7.8981 7.8981 9.2758 9.2758 k = 0.2881 0.5077 0.4387 ( 5207 PWs) bands (ev): 1.5483 1.5483 2.0119 2.0119 4.1807 4.1807 4.8342 4.8342 5.9704 5.9704 6.3870 6.3870 6.7709 6.7709 6.8113 6.8113 6.8215 6.8215 6.9556 6.9556 7.0169 7.0169 7.3113 7.3113 7.5845 7.5845 7.8676 7.8676 9.2931 9.2931 k = 0.2839 0.5003 0.4539 ( 5205 PWs) bands (ev): 1.5650 1.5650 1.9885 1.9885 4.1993 4.1993 4.7877 4.7877 6.0418 6.0418 6.3819 6.3819 6.7633 6.7633 6.7906 6.7906 6.8217 6.8217 6.9719 6.9719 7.0184 7.0184 7.2696 7.2696 7.6081 7.6081 7.8397 7.8397 9.3102 9.3102 k = 0.2797 0.4928 0.4690 ( 5211 PWs) bands (ev): 1.5836 1.5836 1.9648 1.9648 4.2202 4.2202 4.7405 4.7405 6.1100 6.1100 6.3776 6.3776 6.7550 6.7550 6.7642 6.7642 6.8329 6.8329 6.9834 6.9834 7.0213 7.0213 7.2292 7.2292 7.6283 7.6283 7.8149 7.8149 9.3283 9.3283 k = 0.2754 0.4853 0.4841 ( 5203 PWs) bands (ev): 1.6042 1.6042 1.9405 1.9405 4.2433 4.2433 4.6932 4.6932 6.1739 6.1739 6.3742 6.3742 6.7384 6.7384 6.7470 6.7470 6.8480 6.8480 6.9909 6.9909 7.0246 7.0246 7.1904 7.1904 7.6451 7.6451 7.7937 7.7937 9.3483 9.3483 k = 0.2712 0.4778 0.4993 ( 5199 PWs) bands (ev): 1.6269 1.6269 1.9154 1.9154 4.2686 4.2686 4.6461 4.6461 6.2327 6.2327 6.3719 6.3719 6.7151 6.7151 6.7381 6.7381 6.8665 6.8665 6.9958 6.9958 7.0270 7.0270 7.1533 7.1533 7.6586 7.6586 7.7763 7.7763 9.3710 9.3710 k = 0.2670 0.4704 0.5144 ( 5199 PWs) bands (ev): 1.6516 1.6516 1.8893 1.8893 4.2963 4.2963 4.5995 4.5995 6.2848 6.2848 6.3707 6.3707 6.6945 6.6945 6.7289 6.7289 6.8879 6.8879 6.9992 6.9992 7.0276 7.0276 7.1180 7.1180 7.6694 7.6694 7.7620 7.7620 9.3969 9.3969 k = 0.2627 0.4629 0.5295 ( 5188 PWs) bands (ev): 1.6783 1.6783 1.8619 1.8619 4.3263 4.3263 4.5541 4.5541 6.3279 6.3279 6.3708 6.3708 6.6785 6.6785 6.7189 6.7189 6.9121 6.9121 7.0019 7.0019 7.0261 7.0261 7.0846 7.0846 7.6787 7.6787 7.7499 7.7499 9.4263 9.4263 k = 0.2585 0.4554 0.5447 ( 5184 PWs) bands (ev): 1.7069 1.7069 1.8331 1.8331 4.3587 4.3587 4.5101 4.5101 6.3592 6.3592 6.3723 6.3723 6.6697 6.6697 6.7079 6.7079 6.9387 6.9387 7.0043 7.0043 7.0224 7.0224 7.0531 7.0531 7.6880 7.6880 7.7384 7.7384 9.4593 9.4593 k = 0.2542 0.4480 0.5598 ( 5181 PWs) bands (ev): 1.7375 1.7375 1.8026 1.8026 4.3934 4.3934 4.4682 4.4682 6.3740 6.3740 6.3774 6.3774 6.6702 6.6702 6.6955 6.6955 6.9673 6.9673 7.0070 7.0070 7.0168 7.0168 7.0235 7.0235 7.6987 7.6987 7.7264 7.7264 9.4957 9.4957 k = 0.2500 0.4405 0.5749 ( 5176 PWs) bands (ev): 1.7699 1.7699 1.7702 1.7702 4.4286 4.4286 4.4304 4.4304 6.3773 6.3773 6.3804 6.3804 6.6807 6.6807 6.6815 6.6815 6.9957 6.9957 6.9965 6.9965 7.0099 7.0099 7.0112 7.0112 7.7117 7.7117 7.7130 7.7130 9.5353 9.5354 k = 0.2500 0.4405 0.5749 ( 5176 PWs) bands (ev): 1.7699 1.7699 1.7702 1.7702 4.4286 4.4286 4.4304 4.4304 6.3773 6.3773 6.3804 6.3804 6.6807 6.6807 6.6815 6.6815 6.9957 6.9957 6.9965 6.9965 7.0099 7.0099 7.0112 7.0112 7.7117 7.7117 7.7130 7.7130 9.5353 9.5354 k = 0.2391 0.4467 0.5624 ( 5184 PWs) bands (ev): 1.7695 1.7695 1.7698 1.7698 4.4300 4.4300 4.4320 4.4320 6.3732 6.3732 6.3766 6.3766 6.6834 6.6834 6.6843 6.6843 6.9912 6.9912 6.9929 6.9929 7.0153 7.0153 7.0164 7.0164 7.7115 7.7115 7.7128 7.7128 9.5327 9.5337 k = 0.2283 0.4528 0.5499 ( 5184 PWs) bands (ev): 1.7681 1.7681 1.7685 1.7685 4.4342 4.4342 4.4368 4.4368 6.3615 6.3615 6.3656 6.3656 6.6908 6.6908 6.6920 6.6920 6.9846 6.9846 6.9871 6.9871 7.0252 7.0252 7.0261 7.0261 7.7109 7.7109 7.7122 7.7122 9.5262 9.5286 k = 0.2174 0.4590 0.5374 ( 5188 PWs) bands (ev): 1.7660 1.7660 1.7665 1.7665 4.4412 4.4412 4.4445 4.4445 6.3434 6.3434 6.3483 6.3483 6.7018 6.7018 6.7035 6.7035 6.9792 6.9792 6.9825 6.9825 7.0364 7.0364 7.0372 7.0372 7.7099 7.7099 7.7112 7.7112 9.5160 9.5172 k = 0.2065 0.4652 0.5249 ( 5196 PWs) bands (ev): 1.7631 1.7631 1.7637 1.7637 4.4510 4.4510 4.4550 4.4550 6.3203 6.3203 6.3259 6.3259 6.7149 6.7149 6.7174 6.7174 6.9759 6.9759 6.9801 6.9801 7.0482 7.0482 7.0490 7.0490 7.7084 7.7084 7.7099 7.7099 9.5038 9.5077 k = 0.1957 0.4714 0.5124 ( 5196 PWs) bands (ev): 1.7594 1.7594 1.7602 1.7602 4.4635 4.4635 4.4683 4.4683 6.2933 6.2933 6.2995 6.2995 6.7287 6.7287 6.7324 6.7324 6.9749 6.9749 6.9802 6.9802 7.0604 7.0604 7.0613 7.0613 7.7067 7.7067 7.7082 7.7082 9.4885 9.4923 k = 0.1848 0.4775 0.4999 ( 5196 PWs) bands (ev): 1.7552 1.7552 1.7560 1.7560 4.4786 4.4786 4.4841 4.4841 6.2634 6.2634 6.2701 6.2701 6.7423 6.7423 6.7472 6.7472 6.9766 6.9766 6.9830 6.9830 7.0730 7.0730 7.0741 7.0741 7.7046 7.7046 7.7061 7.7061 9.4726 9.4750 k = 0.1739 0.4837 0.4874 ( 5198 PWs) bands (ev): 1.7504 1.7504 1.7513 1.7513 4.4961 4.4961 4.5023 4.5023 6.2311 6.2311 6.2383 6.2383 6.7549 6.7549 6.7611 6.7611 6.9807 6.9807 6.9882 6.9882 7.0862 7.0862 7.0875 7.0875 7.7022 7.7022 7.7038 7.7038 9.4553 9.4641 k = 0.1630 0.4899 0.4749 ( 5202 PWs) bands (ev): 1.7451 1.7451 1.7461 1.7461 4.5158 4.5158 4.5225 4.5225 6.1972 6.1972 6.2048 6.2048 6.7664 6.7664 6.7738 6.7738 6.9868 6.9868 6.9953 6.9953 7.1003 7.1003 7.1017 7.1017 7.6996 7.6996 7.7012 7.7012 9.4370 9.4378 k = 0.1522 0.4960 0.4624 ( 5194 PWs) bands (ev): 1.7396 1.7396 1.7406 1.7406 4.5374 4.5374 4.5447 4.5447 6.1621 6.1621 6.1699 6.1699 6.7768 6.7768 6.7852 6.7852 6.9940 6.9940 7.0033 7.0033 7.1155 7.1155 7.1171 7.1171 7.6968 7.6968 7.6985 7.6985 9.4182 9.4186 k = 0.1413 0.5022 0.4499 ( 5196 PWs) bands (ev): 1.7338 1.7338 1.7349 1.7349 4.5606 4.5606 4.5684 4.5684 6.1261 6.1261 6.1341 6.1341 6.7863 6.7863 6.7955 6.7955 7.0014 7.0014 7.0112 7.0112 7.1321 7.1321 7.1339 7.1339 7.6940 7.6940 7.6957 7.6957 9.3992 9.4000 k = 0.1304 0.5084 0.4374 ( 5200 PWs) bands (ev): 1.7279 1.7279 1.7290 1.7290 4.5853 4.5853 4.5934 4.5934 6.0896 6.0896 6.0978 6.0978 6.7953 6.7953 6.8052 6.8052 7.0080 7.0080 7.0181 7.0181 7.1503 7.1503 7.1524 7.1524 7.6913 7.6913 7.6930 7.6930 9.3803 9.3808 k = 0.1196 0.5145 0.4249 ( 5200 PWs) bands (ev): 1.7220 1.7220 1.7231 1.7231 4.6110 4.6110 4.6193 4.6193 6.0532 6.0532 6.0614 6.0614 6.8041 6.8041 6.8145 6.8145 7.0130 7.0130 7.0234 7.0234 7.1700 7.1700 7.1723 7.1723 7.6887 7.6887 7.6904 7.6904 9.3614 9.3616 k = 0.1087 0.5207 0.4124 ( 5202 PWs) bands (ev): 1.7162 1.7162 1.7173 1.7173 4.6373 4.6373 4.6457 4.6457 6.0171 6.0171 6.0253 6.0253 6.8131 6.8131 6.8238 6.8238 7.0161 7.0161 7.0266 7.0266 7.1908 7.1908 7.1932 7.1932 7.6865 7.6865 7.6881 7.6881 9.3429 9.3438 k = 0.0978 0.5269 0.3999 ( 5200 PWs) bands (ev): 1.7107 1.7107 1.7117 1.7117 4.6638 4.6638 4.6722 4.6722 5.9819 5.9819 5.9900 5.9900 6.8223 6.8223 6.8333 6.8333 7.0172 7.0172 7.0277 7.0277 7.2120 7.2120 7.2145 7.2145 7.6846 7.6846 7.6863 7.6863 9.3244 9.3259 k = 0.0870 0.5330 0.3874 ( 5194 PWs) bands (ev): 1.7054 1.7054 1.7063 1.7063 4.6901 4.6901 4.6983 4.6983 5.9479 5.9479 5.9558 5.9558 6.8321 6.8321 6.8432 6.8432 7.0162 7.0162 7.0267 7.0267 7.2330 7.2330 7.2355 7.2355 7.6833 7.6833 7.6849 7.6849 9.3062 9.3092 k = 0.0761 0.5392 0.3749 ( 5204 PWs) bands (ev): 1.7006 1.7006 1.7014 1.7014 4.7157 4.7157 4.7235 4.7235 5.9159 5.9159 5.9234 5.9234 6.8422 6.8422 6.8533 6.8533 7.0133 7.0133 7.0238 7.0238 7.2532 7.2532 7.2555 7.2555 7.6826 7.6826 7.6842 7.6842 9.2887 9.2916 k = 0.0652 0.5454 0.3624 ( 5202 PWs) bands (ev): 1.6962 1.6962 1.6970 1.6970 4.7398 4.7398 4.7471 4.7471 5.8863 5.8863 5.8933 5.8933 6.8528 6.8528 6.8638 6.8638 7.0089 7.0089 7.0193 7.0193 7.2718 7.2718 7.2740 7.2740 7.6825 7.6825 7.6840 7.6840 9.2725 9.2728 k = 0.0543 0.5515 0.3499 ( 5206 PWs) bands (ev): 1.6924 1.6924 1.6930 1.6930 4.7620 4.7620 4.7685 4.7685 5.8597 5.8597 5.8661 5.8661 6.8636 6.8636 6.8742 6.8742 7.0033 7.0033 7.0134 7.0134 7.2883 7.2883 7.2904 7.2904 7.6829 7.6829 7.6843 7.6843 9.2581 9.2600 k = 0.0435 0.5577 0.3374 ( 5204 PWs) bands (ev): 1.6892 1.6892 1.6897 1.6897 4.7816 4.7816 4.7872 4.7872 5.8369 5.8369 5.8425 5.8425 6.8744 6.8744 6.8844 6.8844 6.9969 6.9969 7.0065 7.0065 7.3024 7.3024 7.3042 7.3042 7.6837 7.6837 7.6850 7.6850 9.2454 9.2502 k = 0.0326 0.5639 0.3249 ( 5204 PWs) bands (ev): 1.6867 1.6867 1.6871 1.6871 4.7979 4.7979 4.8024 4.8024 5.8184 5.8184 5.8232 5.8232 6.8848 6.8848 6.8938 6.8938 6.9904 6.9904 6.9990 6.9990 7.3136 7.3136 7.3152 7.3152 7.6846 7.6846 7.6858 7.6858 9.2348 9.2381 k = 0.0217 0.5701 0.3125 ( 5200 PWs) bands (ev): 1.6849 1.6849 1.6852 1.6852 4.8103 4.8103 4.8135 4.8135 5.8048 5.8048 5.8087 5.8087 6.8942 6.8942 6.9013 6.9013 6.9848 6.9848 6.9917 6.9917 7.3218 7.3218 7.3232 7.3232 7.6855 7.6855 7.6867 7.6867 9.2278 9.2287 k = 0.0109 0.5762 0.3000 ( 5210 PWs) bands (ev): 1.6838 1.6838 1.6840 1.6840 4.8182 4.8182 4.8202 4.8202 5.7965 5.7965 5.7997 5.7997 6.9017 6.9017 6.9058 6.9058 6.9814 6.9814 6.9855 6.9855 7.3267 7.3267 7.3280 7.3280 7.6862 7.6862 7.6873 7.6873 9.2229 9.2240 k = 0.0000 0.5824 0.2875 ( 5212 PWs) bands (ev): 1.6835 1.6835 1.6835 1.6835 4.8209 4.8209 4.8224 4.8224 5.7937 5.7937 5.7966 5.7966 6.9055 6.9055 6.9064 6.9064 6.9811 6.9811 6.9822 6.9822 7.3284 7.3284 7.3296 7.3296 7.6864 7.6864 7.6875 7.6875 9.2217 9.2224 k = 0.0000 0.5824 0.2875 ( 5212 PWs) bands (ev): 1.6835 1.6835 1.6835 1.6835 4.8209 4.8209 4.8224 4.8224 5.7937 5.7937 5.7966 5.7966 6.9055 6.9055 6.9064 6.9064 6.9811 6.9811 6.9822 6.9822 7.3284 7.3284 7.3296 7.3296 7.6864 7.6864 7.6875 7.6875 9.2215 9.2222 k =-0.0137 0.5777 0.2970 ( 5215 PWs) bands (ev): 1.6670 1.6670 1.7020 1.7020 4.8130 4.8130 4.8273 4.8273 5.7423 5.7423 5.8495 5.8495 6.8968 6.8968 6.9146 6.9146 6.9799 6.9799 6.9845 6.9845 7.3045 7.3045 7.3551 7.3551 7.6271 7.6271 7.7481 7.7481 9.2087 9.2087 k =-0.0274 0.5729 0.3066 ( 5208 PWs) bands (ev): 1.6523 1.6523 1.7225 1.7225 4.8018 4.8018 4.8295 4.8295 5.6919 5.6919 5.9041 5.9041 6.8876 6.8876 6.9225 6.9225 6.9793 6.9793 6.9881 6.9881 7.2812 7.2812 7.3833 7.3833 7.5699 7.5699 7.8094 7.8094 9.1958 9.1959 k =-0.0411 0.5682 0.3162 ( 5206 PWs) bands (ev): 1.6395 1.6395 1.7450 1.7450 4.7882 4.7882 4.8279 4.8279 5.6450 5.6450 5.9581 5.9581 6.8787 6.8787 6.9291 6.9291 6.9799 6.9799 6.9925 6.9925 7.2580 7.2580 7.4134 7.4134 7.5171 7.5171 7.8700 7.8700 9.1841 9.1841 k =-0.0548 0.5635 0.3258 ( 5205 PWs) bands (ev): 1.6285 1.6285 1.7696 1.7696 4.7724 4.7724 4.8221 4.8221 5.6025 5.6025 6.0101 6.0101 6.8708 6.8708 6.9341 6.9341 6.9820 6.9820 6.9976 6.9976 7.2335 7.2335 7.4453 7.4453 7.4711 7.4711 7.9291 7.9291 9.1738 9.1738 k =-0.0685 0.5587 0.3354 ( 5207 PWs) bands (ev): 1.6192 1.6192 1.7962 1.7962 4.7548 4.7548 4.8117 4.8117 5.5652 5.5652 6.0590 6.0590 6.8641 6.8641 6.9371 6.9371 6.9858 6.9858 7.0032 7.0032 7.2066 7.2066 7.4333 7.4333 7.4796 7.4796 7.9862 7.9862 9.1655 9.1655 k =-0.0822 0.5540 0.3449 ( 5207 PWs) bands (ev): 1.6114 1.6114 1.8249 1.8249 4.7353 4.7353 4.7965 4.7965 5.5338 5.5338 6.1034 6.1034 6.8590 6.8590 6.9378 6.9378 6.9909 6.9909 7.0092 7.0092 7.1770 7.1770 7.4062 7.4062 7.5146 7.5146 8.0408 8.0408 9.1595 9.1595 k =-0.0959 0.5493 0.3545 ( 5211 PWs) bands (ev): 1.6052 1.6052 1.8557 1.8557 4.7143 4.7143 4.7766 4.7766 5.5086 5.5086 6.1419 6.1419 6.8555 6.8555 6.9363 6.9363 6.9967 6.9967 7.0152 7.0152 7.1472 7.1472 7.3891 7.3891 7.5507 7.5507 8.0922 8.0922 9.1558 9.1558 k =-0.1096 0.5446 0.3641 ( 5212 PWs) bands (ev): 1.6004 1.6004 1.8886 1.8886 4.6919 4.6919 4.7523 4.7523 5.4898 5.4898 6.1732 6.1732 6.8525 6.8525 6.9325 6.9325 7.0012 7.0012 7.0216 7.0216 7.1219 7.1219 7.3807 7.3807 7.5874 7.5874 8.1403 8.1403 9.1540 9.1540 k =-0.1233 0.5398 0.3737 ( 5208 PWs) bands (ev): 1.5969 1.5969 1.9235 1.9235 4.6681 4.6681 4.7240 4.7240 5.4770 5.4770 6.1964 6.1964 6.8480 6.8480 6.9264 6.9264 7.0013 7.0013 7.0293 7.0293 7.1075 7.1075 7.3794 7.3794 7.6242 7.6242 8.1848 8.1848 9.1317 9.1317 k =-0.1370 0.5351 0.3833 ( 5216 PWs) bands (ev): 1.5945 1.5945 1.9604 1.9604 4.6431 4.6431 4.6926 4.6926 5.4700 5.4700 6.2110 6.2110 6.8391 6.8391 6.9179 6.9179 6.9970 6.9970 7.0390 7.0390 7.1078 7.1078 7.3838 7.3838 7.6608 7.6608 8.2254 8.2254 9.0719 9.0719 k =-0.1507 0.5304 0.3929 ( 5212 PWs) bands (ev): 1.5931 1.5931 1.9994 1.9994 4.6169 4.6169 4.6591 4.6591 5.4681 5.4681 6.2170 6.2170 6.8235 6.8235 6.9069 6.9069 6.9931 6.9931 7.0498 7.0498 7.1214 7.1214 7.3930 7.3930 7.6968 7.6968 8.2620 8.2620 9.0045 9.0045 k =-0.1644 0.5256 0.4024 ( 5216 PWs) bands (ev): 1.5926 1.5926 2.0404 2.0404 4.5896 4.5896 4.6243 4.6243 5.4707 5.4707 6.2151 6.2151 6.8018 6.8018 6.8931 6.8931 6.9922 6.9922 7.0608 7.0608 7.1455 7.1455 7.4065 7.4065 7.7319 7.7319 8.2947 8.2947 8.9332 8.9332 k =-0.1781 0.5209 0.4120 ( 5214 PWs) bands (ev): 1.5928 1.5928 2.0833 2.0833 4.5609 4.5609 4.5895 4.5895 5.4771 5.4771 6.2061 6.2061 6.7765 6.7765 6.8764 6.8764 6.9934 6.9934 7.0719 7.0719 7.1777 7.1777 7.4239 7.4239 7.7656 7.7656 8.3234 8.3234 8.8602 8.8602 k =-0.1918 0.5162 0.4216 ( 5218 PWs) bands (ev): 1.5936 1.5936 2.1282 2.1282 4.5307 4.5307 4.5556 4.5556 5.4869 5.4869 6.1912 6.1912 6.7499 6.7499 6.8568 6.8568 6.9951 6.9951 7.0832 7.0832 7.2156 7.2156 7.4453 7.4453 7.7979 7.7979 8.3481 8.3481 8.7867 8.7867 k =-0.2055 0.5115 0.4312 ( 5221 PWs) bands (ev): 1.5948 1.5948 2.1749 2.1749 4.4989 4.4989 4.5235 4.5235 5.4995 5.4995 6.1715 6.1715 6.7233 6.7233 6.8343 6.8343 6.9961 6.9961 7.0945 7.0945 7.2569 7.2569 7.4708 7.4708 7.8285 7.8285 8.3687 8.3687 8.7138 8.7138 k =-0.2192 0.5067 0.4408 ( 5218 PWs) bands (ev): 1.5961 1.5961 2.2234 2.2234 4.4663 4.4663 4.4931 4.4931 5.5145 5.5145 6.1481 6.1481 6.6975 6.6975 6.8090 6.8090 6.9959 6.9959 7.1061 7.1061 7.2992 7.2992 7.5009 7.5009 7.8572 7.8572 8.3853 8.3853 8.6424 8.6424 k =-0.2329 0.5020 0.4503 ( 5218 PWs) bands (ev): 1.5975 1.5975 2.2736 2.2736 4.4340 4.4340 4.4640 4.4640 5.5314 5.5314 6.1220 6.1220 6.6727 6.6727 6.7812 6.7812 6.9944 6.9944 7.1178 7.1178 7.3404 7.3404 7.5360 7.5360 7.8839 7.8839 8.3975 8.3975 8.5735 8.5735 k =-0.2466 0.4973 0.4599 ( 5210 PWs) bands (ev): 1.5988 1.5988 2.3256 2.3256 4.4026 4.4026 4.4358 4.4358 5.5498 5.5498 6.0938 6.0938 6.6490 6.6490 6.7513 6.7513 6.9915 6.9915 7.1295 7.1295 7.3785 7.3785 7.5763 7.5763 7.9086 7.9086 8.4045 8.4045 8.5085 8.5085 k =-0.2603 0.4925 0.4695 ( 5210 PWs) bands (ev): 1.5997 1.5997 2.3791 2.3791 4.3728 4.3728 4.4084 4.4084 5.5693 5.5693 6.0643 6.0643 6.6261 6.6261 6.7196 6.7196 6.9874 6.9874 7.1413 7.1413 7.4125 7.4125 7.6214 7.6214 7.9313 7.9313 8.4020 8.4020 8.4523 8.4523 k =-0.2740 0.4878 0.4791 ( 5214 PWs) bands (ev): 1.6001 1.6001 2.4342 2.4342 4.3448 4.3448 4.3820 4.3820 5.5896 5.5896 6.0337 6.0337 6.6038 6.6038 6.6867 6.6867 6.9823 6.9823 7.1529 7.1529 7.4416 7.4416 7.6702 7.6702 7.9518 7.9518 8.3711 8.3711 8.4245 8.4245 k =-0.2877 0.4831 0.4887 ( 5221 PWs) bands (ev): 1.5998 1.5998 2.4907 2.4907 4.3189 4.3189 4.3566 4.3566 5.6102 5.6102 6.0023 6.0023 6.5819 6.5819 6.6534 6.6534 6.9765 6.9765 7.1644 7.1644 7.4655 7.4655 7.7213 7.7213 7.9701 7.9701 8.3228 8.3228 8.4148 8.4148 k =-0.3014 0.4783 0.4983 ( 5219 PWs) bands (ev): 1.5987 1.5987 2.5486 2.5486 4.2949 4.2949 4.3324 4.3324 5.6309 5.6309 5.9703 5.9703 6.5603 6.5603 6.6205 6.6205 6.9702 6.9702 7.1755 7.1755 7.4839 7.4839 7.7731 7.7731 7.9864 7.9864 8.2770 8.2770 8.4038 8.4038 k =-0.3151 0.4736 0.5078 ( 5225 PWs) bands (ev): 1.5966 1.5966 2.6077 2.6077 4.2729 4.2729 4.3096 4.3096 5.6510 5.6510 5.9375 5.9375 6.5389 6.5389 6.5887 6.5887 6.9638 6.9638 7.1863 7.1863 7.4961 7.4961 7.8239 7.8239 8.0005 8.0005 8.2376 8.2376 8.3884 8.3884 k =-0.3288 0.4689 0.5174 ( 5216 PWs) bands (ev): 1.5934 1.5934 2.6681 2.6681 4.2528 4.2528 4.2884 4.2884 5.6704 5.6704 5.9038 5.9038 6.5178 6.5178 6.5589 6.5589 6.9577 6.9577 7.1965 7.1965 7.5015 7.5015 7.8724 7.8724 8.0127 8.0127 8.2058 8.2058 8.3678 8.3678 k =-0.3425 0.4642 0.5270 ( 5221 PWs) bands (ev): 1.5889 1.5889 2.7295 2.7295 4.2343 4.2343 4.2689 4.2689 5.6885 5.6885 5.8689 5.8689 6.4971 6.4971 6.5319 6.5319 6.9519 6.9519 7.2060 7.2060 7.4994 7.4994 7.9171 7.9171 8.0234 8.0234 8.1822 8.1822 8.3420 8.3420 k =-0.3562 0.4594 0.5366 ( 5223 PWs) bands (ev): 1.5830 1.5830 2.7919 2.7919 4.2174 4.2174 4.2513 4.2513 5.7051 5.7051 5.8325 5.8325 6.4776 6.4776 6.5082 6.5082 6.9468 6.9468 7.2149 7.2149 7.4898 7.4898 7.9567 7.9567 8.0333 8.0333 8.1660 8.1660 8.3113 8.3113 k =-0.3699 0.4547 0.5462 ( 5219 PWs) bands (ev): 1.5756 1.5756 2.8552 2.8552 4.2020 4.2020 4.2356 4.2356 5.7199 5.7199 5.7940 5.7940 6.4598 6.4598 6.4880 6.4880 6.9425 6.9425 7.2229 7.2229 7.4730 7.4730 7.9893 7.9893 8.0433 8.0433 8.1563 8.1563 8.2766 8.2766 k =-0.3836 0.4500 0.5557 ( 5221 PWs) bands (ev): 1.5667 1.5667 2.9192 2.9192 4.1878 4.1878 4.2218 4.2218 5.7330 5.7330 5.7533 5.7533 6.4448 6.4448 6.4712 6.4712 6.9392 6.9392 7.2300 7.2300 7.4502 7.4502 8.0128 8.0128 8.0539 8.0539 8.1518 8.1518 8.2398 8.2398 k =-0.3973 0.4452 0.5653 ( 5230 PWs) bands (ev): 1.5561 1.5561 2.9840 2.9840 4.1751 4.1751 4.2097 4.2097 5.7097 5.7097 5.7446 5.7446 6.4331 6.4331 6.4580 6.4580 6.9367 6.9367 7.2361 7.2361 7.4226 7.4226 8.0260 8.0260 8.0625 8.0625 8.1510 8.1510 8.2061 8.2061 k =-0.4110 0.4405 0.5749 ( 5252 PWs) bands (ev): 1.5439 1.5439 3.0492 3.0492 4.1637 4.1637 4.1991 4.1991 5.6633 5.6633 5.7550 5.7550 6.4249 6.4249 6.4482 6.4482 6.9352 6.9352 7.2412 7.2412 7.3915 7.3915 8.0292 8.0292 8.0633 8.0633 8.1405 8.1405 8.1943 8.1943 k =-0.4110 0.4405 0.5749 ( 5252 PWs) bands (ev): 1.5439 1.5439 3.0492 3.0492 4.1637 4.1637 4.1991 4.1991 5.6633 5.6633 5.7550 5.7550 6.4249 6.4249 6.4482 6.4482 6.9352 6.9352 7.2412 7.2412 7.3915 7.3915 8.0292 8.0292 8.0633 8.0633 8.1405 8.1405 8.1943 8.1943 k =-0.4191 0.4263 0.5749 ( 5256 PWs) bands (ev): 1.5251 1.5251 3.1472 3.1472 4.1484 4.1484 4.1848 4.1848 5.5904 5.5904 5.7696 5.7696 6.4156 6.4156 6.4365 6.4365 6.9339 6.9339 7.2499 7.2499 7.3442 7.3442 8.0252 8.0252 8.0562 8.0562 8.0977 8.0977 8.2165 8.2165 k =-0.4272 0.4120 0.5749 ( 5248 PWs) bands (ev): 1.5080 1.5080 3.2433 3.2433 4.1344 4.1344 4.1719 4.1719 5.5166 5.5166 5.7833 5.7833 6.4071 6.4071 6.4257 6.4257 6.9335 6.9335 7.2622 7.2622 7.3000 7.3000 8.0183 8.0183 8.0482 8.0482 8.0490 8.0490 8.2481 8.2481 k =-0.4353 0.3978 0.5749 ( 5264 PWs) bands (ev): 1.4928 1.4928 3.3369 3.3369 4.1219 4.1219 4.1603 4.1603 5.4427 5.4427 5.7960 5.7960 6.3993 6.3993 6.4158 6.4158 6.9340 6.9340 7.2589 7.2589 7.2779 7.2779 7.9896 7.9896 8.0195 8.0195 8.0405 8.0405 8.2833 8.2833 k =-0.4434 0.3835 0.5749 ( 5248 PWs) bands (ev): 1.4793 1.4793 3.4269 3.4269 4.1109 4.1109 4.1501 4.1501 5.3698 5.3698 5.8074 5.8074 6.3923 6.3923 6.4070 6.4070 6.9356 6.9356 7.2211 7.2211 7.2970 7.2970 7.9390 7.9390 8.0118 8.0118 8.0329 8.0329 8.3211 8.3211 k =-0.4515 0.3693 0.5749 ( 5248 PWs) bands (ev): 1.4676 1.4676 3.5122 3.5122 4.1013 4.1013 4.1413 4.1413 5.2991 5.2991 5.8176 5.8176 6.3862 6.3862 6.3993 6.3993 6.9383 6.9383 7.1866 7.1866 7.3192 7.3192 7.8873 7.8873 8.0059 8.0059 8.0258 8.0258 8.3612 8.3612 k =-0.4596 0.3550 0.5749 ( 5248 PWs) bands (ev): 1.4576 1.4576 3.5912 3.5912 4.0932 4.0932 4.1338 4.1338 5.2324 5.2324 5.8263 5.8263 6.3809 6.3809 6.3926 6.3926 6.9422 6.9422 7.1555 7.1555 7.3441 7.3441 7.8367 7.8367 8.0006 8.0006 8.0194 8.0194 8.4035 8.4035 k =-0.4677 0.3408 0.5749 ( 5248 PWs) bands (ev): 1.4495 1.4495 3.6619 3.6619 4.0865 4.0865 4.1277 4.1277 5.1718 5.1718 5.8336 5.8336 6.3766 6.3766 6.3872 6.3872 6.9472 6.9472 7.1280 7.1280 7.3711 7.3711 7.7883 7.7883 7.9961 7.9961 8.0139 8.0139 8.4478 8.4478 k =-0.4757 0.3265 0.5749 ( 5248 PWs) bands (ev): 1.4432 1.4432 3.7215 3.7215 4.0814 4.0814 4.1229 4.1229 5.1198 5.1198 5.8392 5.8392 6.3732 6.3732 6.3829 6.3829 6.9529 6.9529 7.1047 7.1047 7.3989 7.3989 7.7436 7.7436 7.9925 7.9925 8.0096 8.0096 8.4940 8.4940 k =-0.4838 0.3123 0.5749 ( 5240 PWs) bands (ev): 1.4387 1.4387 3.7674 3.7674 4.0777 4.0777 4.1195 4.1195 5.0794 5.0794 5.8433 5.8433 6.3707 6.3707 6.3798 6.3798 6.9587 6.9587 7.0863 7.0863 7.4253 7.4253 7.7050 7.7050 7.9898 7.9898 8.0064 8.0064 8.5418 8.5418 k =-0.4919 0.2980 0.5749 ( 5240 PWs) bands (ev): 1.4360 1.4360 3.7965 3.7965 4.0754 4.0754 4.1175 4.1175 5.0536 5.0536 5.8458 5.8458 6.3692 6.3692 6.3780 6.3780 6.9633 6.9633 7.0742 7.0742 7.4458 7.4458 7.6772 7.6772 7.9882 7.9882 8.0045 8.0045 8.5900 8.5900 k =-0.5000 0.2838 0.5749 ( 5248 PWs) bands (ev): 1.4351 1.4351 3.8064 3.8064 4.0747 4.0747 4.1168 4.1168 5.0448 5.0448 5.8466 5.8466 6.3687 6.3687 6.3774 6.3774 6.9651 6.9651 7.0698 7.0698 7.4539 7.4539 7.6666 7.6666 7.9876 7.9876 8.0038 8.0038 8.6242 8.6249 k = 0.0000 0.0000 0.5749 ( 5200 PWs) bands (ev): 0.7739 0.7739 3.2145 3.2145 4.3086 4.3086 4.8509 4.8509 5.7930 5.7930 5.9205 5.9205 6.3023 6.3023 6.3124 6.3124 6.5300 6.5300 6.6963 6.6963 7.2429 7.2429 7.3447 7.3447 8.4954 8.4954 8.5377 8.5377 8.6606 8.6606 k = 0.0086 0.0152 0.5749 ( 5194 PWs) bands (ev): 0.7751 0.7751 3.2160 3.2160 4.2848 4.2848 4.8751 4.8751 5.7945 5.7945 5.9196 5.9196 6.3021 6.3021 6.3135 6.3135 6.5301 6.5301 6.6966 6.6966 7.2368 7.2368 7.3490 7.3490 8.4948 8.4948 8.5342 8.5342 8.6589 8.6589 k = 0.0172 0.0304 0.5749 ( 5184 PWs) bands (ev): 0.7787 0.7787 3.2206 3.2206 4.2230 4.2230 4.9378 4.9378 5.7989 5.7989 5.9167 5.9167 6.3015 6.3015 6.3167 6.3167 6.5304 6.5304 6.6975 6.6975 7.2207 7.2207 7.3595 7.3595 8.4915 8.4915 8.5258 8.5258 8.6540 8.6540 k = 0.0259 0.0456 0.5749 ( 5188 PWs) bands (ev): 0.7847 0.7847 3.2282 3.2282 4.1394 4.1394 5.0229 5.0229 5.8062 5.8062 5.9118 5.9118 6.3004 6.3004 6.3221 6.3221 6.5307 6.5307 6.6990 6.6990 7.1985 7.1985 7.3730 7.3730 8.4792 8.4792 8.5190 8.5190 8.6459 8.6459 k = 0.0345 0.0608 0.5749 ( 5196 PWs) bands (ev): 0.7931 0.7931 3.2388 3.2388 4.0446 4.0446 5.1195 5.1195 5.8165 5.8165 5.9046 5.9046 6.2990 6.2990 6.3298 6.3298 6.5311 6.5311 6.7010 6.7010 7.1726 7.1726 7.3875 7.3875 8.4537 8.4537 8.5183 8.5183 8.6350 8.6350 k = 0.0431 0.0760 0.5749 ( 5198 PWs) bands (ev): 0.8039 0.8039 3.2524 3.2524 3.9443 3.9443 5.2220 5.2220 5.8296 5.8296 5.8945 5.8945 6.2974 6.2974 6.3397 6.3397 6.5315 6.5315 6.7035 6.7035 7.1447 7.1447 7.4022 7.4022 8.4185 8.4185 8.5210 8.5210 8.6218 8.6218 k = 0.0517 0.0911 0.5749 ( 5190 PWs) bands (ev): 0.8170 0.8170 3.2691 3.2691 3.8412 3.8412 5.3271 5.3271 5.8454 5.8454 5.8813 5.8813 6.2956 6.2956 6.3519 6.3519 6.5317 6.5317 6.7063 6.7063 7.1160 7.1160 7.4168 7.4168 8.3761 8.3761 8.5242 8.5242 8.6074 8.6074 k = 0.0603 0.1063 0.5749 ( 5184 PWs) bands (ev): 0.8326 0.8326 3.2887 3.2887 3.7370 3.7370 5.4332 5.4332 5.8607 5.8607 5.8676 5.8676 6.2938 6.2938 6.3664 6.3664 6.5317 6.5317 6.7094 6.7094 7.0878 7.0878 7.4311 7.4311 8.3282 8.3282 8.5249 8.5249 8.5943 8.5943 k = 0.0690 0.1215 0.5749 ( 5188 PWs) bands (ev): 0.8505 0.8505 3.3114 3.3114 3.6324 3.6324 5.5389 5.5389 5.8420 5.8420 5.8862 5.8862 6.2920 6.2920 6.3832 6.3832 6.5312 6.5312 6.7128 6.7128 7.0613 7.0613 7.4452 7.4452 8.2760 8.2760 8.5180 8.5180 8.5877 8.5877 k = 0.0776 0.1367 0.5749 ( 5188 PWs) bands (ev): 0.8709 0.8709 3.3370 3.3370 3.5282 3.5282 5.6430 5.6430 5.8156 5.8156 5.9102 5.9102 6.2904 6.2904 6.4024 6.4024 6.5303 6.5303 6.7165 6.7165 7.0375 7.0375 7.4589 7.4589 8.2202 8.2202 8.5004 8.5004 8.5905 8.5905 k = 0.0862 0.1519 0.5749 ( 5196 PWs) bands (ev): 0.8936 0.8936 3.3656 3.3656 3.4248 3.4248 5.7428 5.7428 5.7854 5.7854 5.9368 5.9368 6.2890 6.2890 6.4239 6.4239 6.5288 6.5288 6.7205 6.7205 7.0173 7.0173 7.4721 7.4721 8.1617 8.1617 8.4749 8.4749 8.6004 8.6004 k = 0.0948 0.1671 0.5749 ( 5192 PWs) bands (ev): 0.9186 0.9186 3.3221 3.3221 3.3973 3.3973 5.7429 5.7429 5.8460 5.8460 5.9660 5.9660 6.2881 6.2881 6.4479 6.4479 6.5266 6.5266 6.7250 6.7250 7.0014 7.0014 7.4848 7.4848 8.1010 8.1010 8.4443 8.4443 8.6148 8.6148 k = 0.1034 0.1823 0.5749 ( 5196 PWs) bands (ev): 0.9461 0.9461 3.2208 3.2208 3.4318 3.4318 5.6990 5.6990 5.9406 5.9406 5.9976 5.9976 6.2875 6.2875 6.4744 6.4744 6.5238 6.5238 6.7303 6.7303 6.9901 6.9901 7.4969 7.4969 8.0388 8.0388 8.4100 8.4100 8.6325 8.6325 k = 0.1121 0.1975 0.5749 ( 5196 PWs) bands (ev): 0.9759 0.9759 3.1209 3.1209 3.4692 3.4692 5.6484 5.6484 6.0274 6.0274 6.0351 6.0351 6.2876 6.2876 6.5030 6.5030 6.5203 6.5203 6.7368 6.7368 6.9832 6.9832 7.5083 7.5083 7.9755 7.9755 8.3730 8.3730 8.6533 8.6533 k = 0.1207 0.2127 0.5749 ( 5204 PWs) bands (ev): 1.0081 1.0081 3.0224 3.0224 3.5095 3.5095 5.5918 5.5918 6.0665 6.0665 6.1174 6.1174 6.2881 6.2881 6.5155 6.5155 6.5342 6.5342 6.7449 6.7449 6.9804 6.9804 7.5189 7.5189 7.9115 7.9115 8.3336 8.3336 8.6772 8.6772 k = 0.1293 0.2279 0.5749 ( 5200 PWs) bands (ev): 1.0427 1.0427 2.9255 2.9255 3.5527 3.5527 5.5299 5.5299 6.1043 6.1043 6.1974 6.1974 6.2894 6.2894 6.5104 6.5104 6.5668 6.5668 6.7548 6.7548 6.9812 6.9812 7.5286 7.5286 7.8470 7.8470 8.2924 8.2924 8.7044 8.7044 k = 0.1379 0.2430 0.5749 ( 5192 PWs) bands (ev): 1.0796 1.0796 2.8304 2.8304 3.5987 3.5987 5.4631 5.4631 6.1437 6.1437 6.2718 6.2718 6.2913 6.2913 6.5044 6.5044 6.6004 6.6004 6.7668 6.7668 6.9848 6.9848 7.5376 7.5376 7.7824 7.7824 8.2496 8.2496 8.7352 8.7352 k = 0.1466 0.2582 0.5749 ( 5180 PWs) bands (ev): 1.1188 1.1188 2.7369 2.7369 3.6476 3.6476 5.3921 5.3921 6.1847 6.1847 6.2939 6.2939 6.3407 6.3407 6.4976 6.4976 6.6342 6.6342 6.7809 6.7809 6.9906 6.9906 7.5458 7.5458 7.7179 7.7179 8.2056 8.2056 8.7700 8.7700 k = 0.1552 0.2734 0.5749 ( 5184 PWs) bands (ev): 1.1604 1.1604 2.6453 2.6453 3.6991 3.6991 5.3177 5.3177 6.2269 6.2269 6.2973 6.2973 6.4045 6.4045 6.4902 6.4902 6.6669 6.6669 6.7970 6.7970 6.9979 6.9979 7.5535 7.5535 7.6536 7.6536 8.1608 8.1608 8.8091 8.8091 k = 0.1638 0.2886 0.5749 ( 5194 PWs) bands (ev): 1.2044 1.2044 2.5556 2.5556 3.7534 3.7534 5.2405 5.2405 6.2702 6.2702 6.3014 6.3014 6.4633 6.4633 6.4830 6.4830 6.6970 6.6970 6.8148 6.8148 7.0061 7.0061 7.5608 7.5608 7.5898 7.5898 8.1155 8.1155 8.8529 8.8529 k = 0.1724 0.3038 0.5749 ( 5194 PWs) bands (ev): 1.2506 1.2506 2.4677 2.4677 3.8103 3.8103 5.1612 5.1612 6.3060 6.3060 6.3143 6.3143 6.4726 6.4726 6.5214 6.5214 6.7233 6.7233 6.8342 6.8342 7.0145 7.0145 7.5265 7.5265 7.5682 7.5682 8.0700 8.0700 8.9015 8.9015 k = 0.1810 0.3190 0.5749 ( 5188 PWs) bands (ev): 1.2992 1.2992 2.3819 2.3819 3.8698 3.8698 5.0803 5.0803 6.3117 6.3117 6.3584 6.3584 6.4638 6.4638 6.5751 6.5751 6.7444 6.7444 6.8548 6.8548 7.0226 7.0226 7.4640 7.4640 7.5760 7.5760 8.0247 8.0247 8.9551 8.9551 k = 0.1897 0.3342 0.5749 ( 5196 PWs) bands (ev): 1.3501 1.3501 2.2981 2.2981 3.9318 3.9318 4.9984 4.9984 6.3179 6.3179 6.4021 6.4021 6.4550 6.4550 6.6273 6.6273 6.7596 6.7596 6.8761 6.8761 7.0296 7.0296 7.4022 7.4022 7.5847 7.5847 7.9799 7.9799 9.0137 9.0137 k = 0.1983 0.3494 0.5749 ( 5198 PWs) bands (ev): 1.4033 1.4033 2.2163 2.2163 3.9963 3.9963 4.9160 4.9160 6.3249 6.3249 6.4354 6.4354 6.4559 6.4559 6.6783 6.6783 6.7686 6.7686 6.8978 6.8978 7.0350 7.0350 7.3413 7.3413 7.5950 7.5950 7.9360 7.9360 9.0771 9.0771 k = 0.2069 0.3646 0.5749 ( 5190 PWs) bands (ev): 1.4588 1.4588 2.1365 2.1365 4.0631 4.0631 4.8334 4.8334 6.3325 6.3325 6.4309 6.4309 6.4936 6.4936 6.7271 6.7271 6.7725 6.7725 6.9194 6.9194 7.0382 7.0382 7.2813 7.2813 7.6072 7.6072 7.8934 7.8934 9.1451 9.1451 k = 0.2155 0.3798 0.5749 ( 5180 PWs) bands (ev): 1.5166 1.5166 2.0589 2.0589 4.1322 4.1322 4.7511 4.7511 6.3407 6.3407 6.4210 6.4210 6.5353 6.5353 6.7554 6.7554 6.7904 6.7904 6.9405 6.9405 7.0389 7.0389 7.2223 7.2223 7.6220 7.6220 7.8524 7.8524 9.2171 9.2172 k = 0.2241 0.3949 0.5749 ( 5180 PWs) bands (ev): 1.5766 1.5766 1.9834 1.9834 4.2034 4.2034 4.6694 4.6694 6.3495 6.3495 6.4106 6.4106 6.5757 6.5757 6.7483 6.7483 6.8375 6.8375 6.9606 6.9606 7.0365 7.0365 7.1643 7.1643 7.6398 7.6398 7.8134 7.8134 9.2928 9.2928 k = 0.2328 0.4101 0.5749 ( 5170 PWs) bands (ev): 1.6389 1.6389 1.9101 1.9101 4.2767 4.2767 4.5885 4.5885 6.3587 6.3587 6.4001 6.4001 6.6141 6.6141 6.7314 6.7314 6.8890 6.8890 6.9791 6.9791 7.0311 7.0311 7.1074 7.1074 7.6608 7.6608 7.7767 7.7767 9.3715 9.3715 k = 0.2414 0.4253 0.5749 ( 5184 PWs) bands (ev): 1.7034 1.7034 1.8389 1.8389 4.3518 4.3518 4.5088 4.5088 6.3683 6.3683 6.3896 6.3896 6.6496 6.6496 6.7085 6.7085 6.9418 6.9418 6.9957 6.9957 7.0226 7.0226 7.0515 7.0515 7.6852 7.6852 7.7428 7.7428 9.4526 9.4526 k = 0.2500 0.4405 0.5749 ( 5176 PWs) bands (ev): 1.7699 1.7699 1.7702 1.7702 4.4286 4.4286 4.4304 4.4304 6.3773 6.3773 6.3804 6.3804 6.6807 6.6807 6.6815 6.6815 6.9957 6.9957 6.9965 6.9965 7.0099 7.0099 7.0112 7.0112 7.7117 7.7117 7.7130 7.7130 9.5353 9.5354 Writing output data file Zr2Al.save init_run : 0.13s CPU 0.24s WALL ( 1 calls) electrons : 187.11s CPU 191.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 187.11s CPU 191.52s 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 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 299 calls) cegterg : 170.26s CPU 172.53s WALL ( 858 calls) Called by sum_band: Called by *egterg: h_psi : 111.53s CPU 113.30s WALL ( 15651 calls) s_psi : 4.12s CPU 4.35s WALL ( 15651 calls) g_psi : 0.35s CPU 0.33s WALL ( 14494 calls) cdiaghg : 51.86s CPU 52.55s WALL ( 14793 calls) cegterg:over : 5.58s CPU 5.55s WALL ( 14494 calls) cegterg:upda : 5.15s CPU 5.24s WALL ( 14494 calls) cegterg:last : 2.76s CPU 2.88s WALL ( 2382 calls) cdiaghg:chol : 2.92s CPU 2.95s WALL ( 14793 calls) cdiaghg:inve : 1.15s CPU 1.14s WALL ( 14793 calls) cdiaghg:para : 3.20s CPU 3.16s WALL ( 29586 calls) Called by h_psi: h_psi:vloc : 99.08s CPU 100.63s WALL ( 15651 calls) h_psi:vnl : 12.23s CPU 12.42s WALL ( 15651 calls) add_vuspsi : 6.21s CPU 6.24s WALL ( 15651 calls) General routines calbec : 5.99s CPU 6.14s WALL ( 15651 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 93.61s CPU 95.08s WALL ( 899020 calls) davcio : 0.16s CPU 1.67s WALL ( 598 calls) Parallel routines fft_scatter : 32.36s CPU 33.01s WALL ( 899035 calls) PWSCF : 3m17.42s CPU 3m31.89s WALL This run was terminated on: 19:46:16 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=