Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:15 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: ./BrN.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 32 9 1497 726 114 Max 53 33 10 1502 743 116 Sum 1891 1159 349 53977 26469 4111 bravais-lattice index = 14 lattice parameter (alat) = 9.2200 a.u. unit-cell volume = 554.2220 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.220043 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 308 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0108696 -0.0062755 0.0088750), wk = 0.0032468 k( 3) = ( 0.0217391 -0.0125511 0.0177499), wk = 0.0032468 k( 4) = ( 0.0326087 -0.0188266 0.0266249), wk = 0.0032468 k( 5) = ( 0.0434783 -0.0251022 0.0354999), wk = 0.0032468 k( 6) = ( 0.0543478 -0.0313777 0.0443748), wk = 0.0032468 k( 7) = ( 0.0652174 -0.0376533 0.0532498), wk = 0.0032468 k( 8) = ( 0.0760870 -0.0439288 0.0621247), wk = 0.0032468 k( 9) = ( 0.0869565 -0.0502044 0.0709997), wk = 0.0032468 k( 10) = ( 0.0978261 -0.0564799 0.0798747), wk = 0.0032468 k( 11) = ( 0.1086957 -0.0627555 0.0887496), wk = 0.0032468 k( 12) = ( 0.1195652 -0.0690310 0.0976246), wk = 0.0032468 k( 13) = ( 0.1304348 -0.0753066 0.1064996), wk = 0.0032468 k( 14) = ( 0.1413043 -0.0815821 0.1153745), wk = 0.0032468 k( 15) = ( 0.1521739 -0.0878576 0.1242495), wk = 0.0032468 k( 16) = ( 0.1630435 -0.0941332 0.1331244), wk = 0.0032468 k( 17) = ( 0.1739130 -0.1004087 0.1419994), wk = 0.0032468 k( 18) = ( 0.1847826 -0.1066843 0.1508744), wk = 0.0032468 k( 19) = ( 0.1956522 -0.1129598 0.1597493), wk = 0.0032468 k( 20) = ( 0.2065217 -0.1192354 0.1686243), wk = 0.0032468 k( 21) = ( 0.2173913 -0.1255109 0.1774993), wk = 0.0032468 k( 22) = ( 0.2282609 -0.1317865 0.1863742), wk = 0.0032468 k( 23) = ( 0.2391304 -0.1380620 0.1952492), wk = 0.0032468 k( 24) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0032468 k( 25) = ( 0.2608696 -0.1506131 0.2129991), wk = 0.0032468 k( 26) = ( 0.2717391 -0.1568887 0.2218741), wk = 0.0032468 k( 27) = ( 0.2826087 -0.1631642 0.2307490), wk = 0.0032468 k( 28) = ( 0.2934783 -0.1694398 0.2396240), wk = 0.0032468 k( 29) = ( 0.3043478 -0.1757153 0.2484990), wk = 0.0032468 k( 30) = ( 0.3152174 -0.1819908 0.2573739), wk = 0.0032468 k( 31) = ( 0.3260870 -0.1882664 0.2662489), wk = 0.0032468 k( 32) = ( 0.3369565 -0.1945419 0.2751238), wk = 0.0032468 k( 33) = ( 0.3478261 -0.2008175 0.2839988), wk = 0.0032468 k( 34) = ( 0.3586956 -0.2070930 0.2928738), wk = 0.0032468 k( 35) = ( 0.3695652 -0.2133686 0.3017487), wk = 0.0032468 k( 36) = ( 0.3804348 -0.2196441 0.3106237), wk = 0.0032468 k( 37) = ( 0.3913044 -0.2259197 0.3194987), wk = 0.0032468 k( 38) = ( 0.4021739 -0.2321952 0.3283736), wk = 0.0032468 k( 39) = ( 0.4130435 -0.2384708 0.3372486), wk = 0.0032468 k( 40) = ( 0.4239130 -0.2447463 0.3461235), wk = 0.0032468 k( 41) = ( 0.4347826 -0.2510219 0.3549985), wk = 0.0032468 k( 42) = ( 0.4456522 -0.2572974 0.3638735), wk = 0.0032468 k( 43) = ( 0.4565217 -0.2635729 0.3727484), wk = 0.0032468 k( 44) = ( 0.4673913 -0.2698485 0.3816234), wk = 0.0032468 k( 45) = ( 0.4782609 -0.2761240 0.3904984), wk = 0.0032468 k( 46) = ( 0.4891304 -0.2823996 0.3993733), wk = 0.0032468 k( 47) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 k( 49) = ( 0.5000000 -0.2761240 0.4171233), wk = 0.0032468 k( 50) = ( 0.5000000 -0.2635729 0.4259982), wk = 0.0032468 k( 51) = ( 0.5000000 -0.2510219 0.4348732), wk = 0.0032468 k( 52) = ( 0.5000000 -0.2384708 0.4437481), wk = 0.0032468 k( 53) = ( 0.5000000 -0.2259197 0.4526231), wk = 0.0032468 k( 54) = ( 0.5000000 -0.2133686 0.4614981), wk = 0.0032468 k( 55) = ( 0.5000000 -0.2008175 0.4703730), wk = 0.0032468 k( 56) = ( 0.5000000 -0.1882664 0.4792480), wk = 0.0032468 k( 57) = ( 0.5000000 -0.1757153 0.4881230), wk = 0.0032468 k( 58) = ( 0.5000000 -0.1631642 0.4969979), wk = 0.0032468 k( 59) = ( 0.5000000 -0.1506131 0.5058729), wk = 0.0032468 k( 60) = ( 0.5000000 -0.1380620 0.5147478), wk = 0.0032468 k( 61) = ( 0.5000000 -0.1255109 0.5236228), wk = 0.0032468 k( 62) = ( 0.5000000 -0.1129598 0.5324978), wk = 0.0032468 k( 63) = ( 0.5000000 -0.1004087 0.5413727), wk = 0.0032468 k( 64) = ( 0.5000000 -0.0878577 0.5502477), wk = 0.0032468 k( 65) = ( 0.5000000 -0.0753066 0.5591227), wk = 0.0032468 k( 66) = ( 0.5000000 -0.0627555 0.5679976), wk = 0.0032468 k( 67) = ( 0.5000000 -0.0502044 0.5768726), wk = 0.0032468 k( 68) = ( 0.5000000 -0.0376533 0.5857475), wk = 0.0032468 k( 69) = ( 0.5000000 -0.0251022 0.5946225), wk = 0.0032468 k( 70) = ( 0.5000000 -0.0125511 0.6034975), wk = 0.0032468 k( 71) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032468 k( 72) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032468 k( 73) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0032468 k( 74) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0032468 k( 75) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0032468 k( 76) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0032468 k( 77) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0032468 k( 78) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0032468 k( 79) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0032468 k( 80) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0032468 k( 81) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0032468 k( 82) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0032468 k( 83) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0032468 k( 84) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0032468 k( 85) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0032468 k( 86) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0032468 k( 87) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0032468 k( 88) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0032468 k( 89) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 90) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 91) = ( 0.3673469 0.2120879 0.5998750), wk = 0.0032468 k( 92) = ( 0.3596939 0.2076694 0.5873776), wk = 0.0032468 k( 93) = ( 0.3520408 0.2032509 0.5748802), wk = 0.0032468 k( 94) = ( 0.3443878 0.1988324 0.5623828), wk = 0.0032468 k( 95) = ( 0.3367347 0.1944139 0.5498855), wk = 0.0032468 k( 96) = ( 0.3290816 0.1899954 0.5373881), wk = 0.0032468 k( 97) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0032468 k( 98) = ( 0.3137755 0.1811584 0.5123933), wk = 0.0032468 k( 99) = ( 0.3061224 0.1767399 0.4998959), wk = 0.0032468 k( 100) = ( 0.2984694 0.1723214 0.4873985), wk = 0.0032468 k( 101) = ( 0.2908163 0.1679029 0.4749011), wk = 0.0032468 k( 102) = ( 0.2831633 0.1634844 0.4624037), wk = 0.0032468 k( 103) = ( 0.2755102 0.1590659 0.4499063), wk = 0.0032468 k( 104) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0032468 k( 105) = ( 0.2602041 0.1502289 0.4249115), wk = 0.0032468 k( 106) = ( 0.2525510 0.1458104 0.4124141), wk = 0.0032468 k( 107) = ( 0.2448980 0.1413919 0.3999167), wk = 0.0032468 k( 108) = ( 0.2372449 0.1369734 0.3874193), wk = 0.0032468 k( 109) = ( 0.2295918 0.1325549 0.3749219), wk = 0.0032468 k( 110) = ( 0.2219388 0.1281364 0.3624245), wk = 0.0032468 k( 111) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0032468 k( 112) = ( 0.2066327 0.1192994 0.3374297), wk = 0.0032468 k( 113) = ( 0.1989796 0.1148809 0.3249323), wk = 0.0032468 k( 114) = ( 0.1913265 0.1104624 0.3124349), wk = 0.0032468 k( 115) = ( 0.1836735 0.1060439 0.2999375), wk = 0.0032468 k( 116) = ( 0.1760204 0.1016254 0.2874401), wk = 0.0032468 k( 117) = ( 0.1683673 0.0972069 0.2749427), wk = 0.0032468 k( 118) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0032468 k( 119) = ( 0.1530612 0.0883699 0.2499479), wk = 0.0032468 k( 120) = ( 0.1454082 0.0839514 0.2374505), wk = 0.0032468 k( 121) = ( 0.1377551 0.0795329 0.2249531), wk = 0.0032468 k( 122) = ( 0.1301020 0.0751144 0.2124557), wk = 0.0032468 k( 123) = ( 0.1224490 0.0706960 0.1999583), wk = 0.0032468 k( 124) = ( 0.1147959 0.0662775 0.1874610), wk = 0.0032468 k( 125) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0032468 k( 126) = ( 0.0994898 0.0574405 0.1624662), wk = 0.0032468 k( 127) = ( 0.0918367 0.0530220 0.1499688), wk = 0.0032468 k( 128) = ( 0.0841837 0.0486035 0.1374714), wk = 0.0032468 k( 129) = ( 0.0765306 0.0441850 0.1249740), wk = 0.0032468 k( 130) = ( 0.0688775 0.0397665 0.1124766), wk = 0.0032468 k( 131) = ( 0.0612245 0.0353480 0.0999792), wk = 0.0032468 k( 132) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0032468 k( 133) = ( 0.0459184 0.0265110 0.0749844), wk = 0.0032468 k( 134) = ( 0.0382653 0.0220925 0.0624870), wk = 0.0032468 k( 135) = ( 0.0306122 0.0176740 0.0499896), wk = 0.0032468 k( 136) = ( 0.0229592 0.0132555 0.0374922), wk = 0.0032468 k( 137) = ( 0.0153061 0.0088370 0.0249948), wk = 0.0032468 k( 138) = ( 0.0076531 0.0044185 0.0124974), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 141) = ( 0.0125000 0.0072169 0.0051031), wk = 0.0032468 k( 142) = ( 0.0250000 0.0144338 0.0102062), wk = 0.0032468 k( 143) = ( 0.0375000 0.0216506 0.0153093), wk = 0.0032468 k( 144) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0032468 k( 145) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0032468 k( 146) = ( 0.0750000 0.0433013 0.0306186), wk = 0.0032468 k( 147) = ( 0.0875000 0.0505181 0.0357217), wk = 0.0032468 k( 148) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0032468 k( 149) = ( 0.1125000 0.0649519 0.0459279), wk = 0.0032468 k( 150) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0032468 k( 151) = ( 0.1375000 0.0793857 0.0561341), wk = 0.0032468 k( 152) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0032468 k( 153) = ( 0.1625000 0.0938194 0.0663403), wk = 0.0032468 k( 154) = ( 0.1750000 0.1010363 0.0714435), wk = 0.0032468 k( 155) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0032468 k( 156) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0032468 k( 157) = ( 0.2125000 0.1226869 0.0867528), wk = 0.0032468 k( 158) = ( 0.2250000 0.1299038 0.0918559), wk = 0.0032468 k( 159) = ( 0.2375000 0.1371207 0.0969590), wk = 0.0032468 k( 160) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0032468 k( 161) = ( 0.2625000 0.1515544 0.1071652), wk = 0.0032468 k( 162) = ( 0.2750000 0.1587713 0.1122683), wk = 0.0032468 k( 163) = ( 0.2875000 0.1659882 0.1173714), wk = 0.0032468 k( 164) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0032468 k( 165) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0032468 k( 166) = ( 0.3250000 0.1876388 0.1326807), wk = 0.0032468 k( 167) = ( 0.3375000 0.1948557 0.1377838), wk = 0.0032468 k( 168) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0032468 k( 169) = ( 0.3625000 0.2092895 0.1479900), wk = 0.0032468 k( 170) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0032468 k( 171) = ( 0.3875000 0.2237232 0.1581962), wk = 0.0032468 k( 172) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0032468 k( 173) = ( 0.4125000 0.2381570 0.1684024), wk = 0.0032468 k( 174) = ( 0.4250000 0.2453739 0.1735055), wk = 0.0032468 k( 175) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0032468 k( 176) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0032468 k( 177) = ( 0.4625000 0.2670245 0.1888148), wk = 0.0032468 k( 178) = ( 0.4750000 0.2742414 0.1939179), wk = 0.0032468 k( 179) = ( 0.4875000 0.2814583 0.1990210), wk = 0.0032468 k( 180) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 181) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 182) = ( 0.5044643 0.2757879 0.2114143), wk = 0.0032468 k( 183) = ( 0.5089286 0.2629006 0.2187044), wk = 0.0032468 k( 184) = ( 0.5133929 0.2500133 0.2259946), wk = 0.0032468 k( 185) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0032468 k( 186) = ( 0.5223214 0.2242387 0.2405749), wk = 0.0032468 k( 187) = ( 0.5267857 0.2113514 0.2478650), wk = 0.0032468 k( 188) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0032468 k( 189) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0032468 k( 190) = ( 0.5401786 0.1726896 0.2697355), wk = 0.0032468 k( 191) = ( 0.5446429 0.1598023 0.2770256), wk = 0.0032468 k( 192) = ( 0.5491071 0.1469150 0.2843158), wk = 0.0032468 k( 193) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0032468 k( 194) = ( 0.5580357 0.1211405 0.2988961), wk = 0.0032468 k( 195) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0032468 k( 196) = ( 0.5669643 0.0953659 0.3134764), wk = 0.0032468 k( 197) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0032468 k( 198) = ( 0.5758929 0.0695913 0.3280567), wk = 0.0032468 k( 199) = ( 0.5803571 0.0567040 0.3353468), wk = 0.0032468 k( 200) = ( 0.5848214 0.0438168 0.3426370), wk = 0.0032468 k( 201) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0032468 k( 202) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0032468 k( 203) = ( 0.5982143 0.0051549 0.3645074), wk = 0.0032468 k( 204) = ( 0.6026786 -0.0077324 0.3717975), wk = 0.0032468 k( 205) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0032468 k( 206) = ( 0.6116071 -0.0335069 0.3863778), wk = 0.0032468 k( 207) = ( 0.6160714 -0.0463942 0.3936680), wk = 0.0032468 k( 208) = ( 0.6205357 -0.0592815 0.4009581), wk = 0.0032468 k( 209) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 210) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 211) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0032468 k( 212) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0032468 k( 213) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0032468 k( 214) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0032468 k( 215) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0032468 k( 216) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0032468 k( 217) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0032468 k( 218) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0032468 k( 219) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0032468 k( 220) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0032468 k( 221) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0032468 k( 222) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0032468 k( 223) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0032468 k( 224) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0032468 k( 225) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0032468 k( 226) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0032468 k( 227) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032468 k( 228) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032468 k( 229) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0032468 k( 230) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0032468 k( 231) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0032468 k( 232) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0032468 k( 233) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0032468 k( 234) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0032468 k( 235) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0032468 k( 236) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0032468 k( 237) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0032468 k( 238) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0032468 k( 239) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0032468 k( 240) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0032468 k( 241) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0032468 k( 242) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0032468 k( 243) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0032468 k( 244) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0032468 k( 245) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0032468 k( 246) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0032468 k( 247) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0032468 k( 248) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0032468 k( 249) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0032468 k( 250) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0032468 k( 251) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0032468 k( 252) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0032468 k( 253) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0032468 k( 254) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0032468 k( 255) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0032468 k( 256) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0032468 k( 257) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0032468 k( 258) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0032468 k( 259) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0032468 k( 260) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0032468 k( 261) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 262) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 263) = ( 0.4955357 0.2860977 0.2187044), wk = 0.0032468 k( 264) = ( 0.4910714 0.2835202 0.2332847), wk = 0.0032468 k( 265) = ( 0.4866071 0.2809428 0.2478650), wk = 0.0032468 k( 266) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0032468 k( 267) = ( 0.4776786 0.2757879 0.2770256), wk = 0.0032468 k( 268) = ( 0.4732143 0.2732104 0.2916059), wk = 0.0032468 k( 269) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0032468 k( 270) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0032468 k( 271) = ( 0.4598214 0.2654780 0.3353468), wk = 0.0032468 k( 272) = ( 0.4553571 0.2629006 0.3499271), wk = 0.0032468 k( 273) = ( 0.4508929 0.2603231 0.3645074), wk = 0.0032468 k( 274) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0032468 k( 275) = ( 0.4419643 0.2551682 0.3936680), wk = 0.0032468 k( 276) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0032468 k( 277) = ( 0.4330357 0.2500133 0.4228286), wk = 0.0032468 k( 278) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0032468 k( 279) = ( 0.4241071 0.2448584 0.4519892), wk = 0.0032468 k( 280) = ( 0.4196429 0.2422809 0.4665695), wk = 0.0032468 k( 281) = ( 0.4151786 0.2397035 0.4811498), wk = 0.0032468 k( 282) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0032468 k( 283) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0032468 k( 284) = ( 0.4017857 0.2319711 0.5248907), wk = 0.0032468 k( 285) = ( 0.3973214 0.2293936 0.5394710), wk = 0.0032468 k( 286) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0032468 k( 287) = ( 0.3883929 0.2242387 0.5686316), wk = 0.0032468 k( 288) = ( 0.3839286 0.2216613 0.5832118), wk = 0.0032468 k( 289) = ( 0.3794643 0.2190838 0.5977921), wk = 0.0032468 k( 290) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 291) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 292) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0032468 k( 293) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0032468 k( 294) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0032468 k( 295) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0032468 k( 296) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0032468 k( 297) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0032468 k( 298) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0032468 k( 299) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0032468 k( 300) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0032468 k( 301) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0032468 k( 302) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0032468 k( 303) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0032468 k( 304) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0032468 k( 305) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0032468 k( 306) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0032468 k( 307) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0032468 k( 308) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0108696 -0.0000000 0.0108696), wk = 0.0032468 k( 3) = ( 0.0217391 0.0000000 0.0217391), wk = 0.0032468 k( 4) = ( 0.0326087 -0.0000000 0.0326087), wk = 0.0032468 k( 5) = ( 0.0434783 0.0000000 0.0434783), wk = 0.0032468 k( 6) = ( 0.0543478 -0.0000000 0.0543478), wk = 0.0032468 k( 7) = ( 0.0652174 -0.0000000 0.0652174), wk = 0.0032468 k( 8) = ( 0.0760870 -0.0000000 0.0760870), wk = 0.0032468 k( 9) = ( 0.0869565 0.0000000 0.0869565), wk = 0.0032468 k( 10) = ( 0.0978261 -0.0000000 0.0978261), wk = 0.0032468 k( 11) = ( 0.1086957 -0.0000000 0.1086956), wk = 0.0032468 k( 12) = ( 0.1195652 0.0000000 0.1195652), wk = 0.0032468 k( 13) = ( 0.1304348 -0.0000000 0.1304348), wk = 0.0032468 k( 14) = ( 0.1413043 0.0000000 0.1413043), wk = 0.0032468 k( 15) = ( 0.1521739 -0.0000000 0.1521739), wk = 0.0032468 k( 16) = ( 0.1630435 -0.0000000 0.1630435), wk = 0.0032468 k( 17) = ( 0.1739130 0.0000000 0.1739130), wk = 0.0032468 k( 18) = ( 0.1847826 -0.0000000 0.1847826), wk = 0.0032468 k( 19) = ( 0.1956522 -0.0000000 0.1956522), wk = 0.0032468 k( 20) = ( 0.2065217 0.0000000 0.2065217), wk = 0.0032468 k( 21) = ( 0.2173913 -0.0000000 0.2173913), wk = 0.0032468 k( 22) = ( 0.2282609 0.0000000 0.2282609), wk = 0.0032468 k( 23) = ( 0.2391304 0.0000000 0.2391304), wk = 0.0032468 k( 24) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0032468 k( 25) = ( 0.2608696 -0.0000000 0.2608696), wk = 0.0032468 k( 26) = ( 0.2717391 -0.0000000 0.2717391), wk = 0.0032468 k( 27) = ( 0.2826087 0.0000000 0.2826087), wk = 0.0032468 k( 28) = ( 0.2934783 0.0000000 0.2934783), wk = 0.0032468 k( 29) = ( 0.3043478 -0.0000000 0.3043478), wk = 0.0032468 k( 30) = ( 0.3152174 0.0000000 0.3152174), wk = 0.0032468 k( 31) = ( 0.3260870 -0.0000000 0.3260870), wk = 0.0032468 k( 32) = ( 0.3369565 -0.0000000 0.3369565), wk = 0.0032468 k( 33) = ( 0.3478261 -0.0000000 0.3478261), wk = 0.0032468 k( 34) = ( 0.3586956 -0.0000000 0.3586956), wk = 0.0032468 k( 35) = ( 0.3695652 -0.0000000 0.3695652), wk = 0.0032468 k( 36) = ( 0.3804348 0.0000000 0.3804348), wk = 0.0032468 k( 37) = ( 0.3913044 0.0000000 0.3913044), wk = 0.0032468 k( 38) = ( 0.4021739 0.0000000 0.4021739), wk = 0.0032468 k( 39) = ( 0.4130435 0.0000000 0.4130435), wk = 0.0032468 k( 40) = ( 0.4239130 0.0000000 0.4239130), wk = 0.0032468 k( 41) = ( 0.4347826 0.0000000 0.4347826), wk = 0.0032468 k( 42) = ( 0.4456522 0.0000000 0.4456522), wk = 0.0032468 k( 43) = ( 0.4565217 0.0000000 0.4565217), wk = 0.0032468 k( 44) = ( 0.4673913 0.0000000 0.4673913), wk = 0.0032468 k( 45) = ( 0.4782609 -0.0000000 0.4782609), wk = 0.0032468 k( 46) = ( 0.4891304 0.0000000 0.4891304), wk = 0.0032468 k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 49) = ( 0.5000000 0.0108696 0.5108696), wk = 0.0032468 k( 50) = ( 0.5000000 0.0217391 0.5217391), wk = 0.0032468 k( 51) = ( 0.5000000 0.0326087 0.5326087), wk = 0.0032468 k( 52) = ( 0.5000000 0.0434783 0.5434783), wk = 0.0032468 k( 53) = ( 0.5000000 0.0543478 0.5543478), wk = 0.0032468 k( 54) = ( 0.5000000 0.0652174 0.5652174), wk = 0.0032468 k( 55) = ( 0.5000000 0.0760870 0.5760870), wk = 0.0032468 k( 56) = ( 0.5000000 0.0869565 0.5869565), wk = 0.0032468 k( 57) = ( 0.5000000 0.0978261 0.5978261), wk = 0.0032468 k( 58) = ( 0.5000000 0.1086957 0.6086957), wk = 0.0032468 k( 59) = ( 0.5000000 0.1195652 0.6195652), wk = 0.0032468 k( 60) = ( 0.5000000 0.1304348 0.6304348), wk = 0.0032468 k( 61) = ( 0.5000000 0.1413043 0.6413043), wk = 0.0032468 k( 62) = ( 0.5000000 0.1521739 0.6521739), wk = 0.0032468 k( 63) = ( 0.5000000 0.1630435 0.6630435), wk = 0.0032468 k( 64) = ( 0.5000000 0.1739130 0.6739130), wk = 0.0032468 k( 65) = ( 0.5000000 0.1847826 0.6847826), wk = 0.0032468 k( 66) = ( 0.5000000 0.1956522 0.6956522), wk = 0.0032468 k( 67) = ( 0.5000000 0.2065217 0.7065217), wk = 0.0032468 k( 68) = ( 0.5000000 0.2173913 0.7173913), wk = 0.0032468 k( 69) = ( 0.5000000 0.2282609 0.7282609), wk = 0.0032468 k( 70) = ( 0.5000000 0.2391304 0.7391304), wk = 0.0032468 k( 71) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 72) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 73) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0032468 k( 74) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0032468 k( 75) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0032468 k( 76) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0032468 k( 77) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0032468 k( 78) = ( 0.4558823 0.2941176 0.7500000), wk = 0.0032468 k( 79) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0032468 k( 80) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0032468 k( 81) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0032468 k( 82) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0032468 k( 83) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0032468 k( 84) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0032468 k( 85) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0032468 k( 86) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0032468 k( 87) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0032468 k( 88) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0032468 k( 89) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 90) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 91) = ( 0.3673469 0.3673469 0.7346939), wk = 0.0032468 k( 92) = ( 0.3596939 0.3596939 0.7193878), wk = 0.0032468 k( 93) = ( 0.3520408 0.3520408 0.7040816), wk = 0.0032468 k( 94) = ( 0.3443878 0.3443878 0.6887755), wk = 0.0032468 k( 95) = ( 0.3367347 0.3367347 0.6734694), wk = 0.0032468 k( 96) = ( 0.3290816 0.3290816 0.6581633), wk = 0.0032468 k( 97) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0032468 k( 98) = ( 0.3137755 0.3137755 0.6275510), wk = 0.0032468 k( 99) = ( 0.3061224 0.3061224 0.6122449), wk = 0.0032468 k( 100) = ( 0.2984694 0.2984694 0.5969388), wk = 0.0032468 k( 101) = ( 0.2908163 0.2908163 0.5816326), wk = 0.0032468 k( 102) = ( 0.2831633 0.2831633 0.5663265), wk = 0.0032468 k( 103) = ( 0.2755102 0.2755102 0.5510204), wk = 0.0032468 k( 104) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0032468 k( 105) = ( 0.2602041 0.2602041 0.5204082), wk = 0.0032468 k( 106) = ( 0.2525510 0.2525510 0.5051020), wk = 0.0032468 k( 107) = ( 0.2448980 0.2448980 0.4897959), wk = 0.0032468 k( 108) = ( 0.2372449 0.2372449 0.4744898), wk = 0.0032468 k( 109) = ( 0.2295918 0.2295918 0.4591837), wk = 0.0032468 k( 110) = ( 0.2219388 0.2219388 0.4438776), wk = 0.0032468 k( 111) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0032468 k( 112) = ( 0.2066327 0.2066327 0.4132653), wk = 0.0032468 k( 113) = ( 0.1989796 0.1989796 0.3979592), wk = 0.0032468 k( 114) = ( 0.1913265 0.1913265 0.3826531), wk = 0.0032468 k( 115) = ( 0.1836735 0.1836735 0.3673469), wk = 0.0032468 k( 116) = ( 0.1760204 0.1760204 0.3520408), wk = 0.0032468 k( 117) = ( 0.1683673 0.1683673 0.3367347), wk = 0.0032468 k( 118) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0032468 k( 119) = ( 0.1530612 0.1530612 0.3061224), wk = 0.0032468 k( 120) = ( 0.1454082 0.1454082 0.2908163), wk = 0.0032468 k( 121) = ( 0.1377551 0.1377551 0.2755102), wk = 0.0032468 k( 122) = ( 0.1301020 0.1301020 0.2602041), wk = 0.0032468 k( 123) = ( 0.1224490 0.1224490 0.2448980), wk = 0.0032468 k( 124) = ( 0.1147959 0.1147959 0.2295918), wk = 0.0032468 k( 125) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0032468 k( 126) = ( 0.0994898 0.0994898 0.1989796), wk = 0.0032468 k( 127) = ( 0.0918367 0.0918367 0.1836735), wk = 0.0032468 k( 128) = ( 0.0841837 0.0841837 0.1683673), wk = 0.0032468 k( 129) = ( 0.0765306 0.0765306 0.1530612), wk = 0.0032468 k( 130) = ( 0.0688775 0.0688775 0.1377551), wk = 0.0032468 k( 131) = ( 0.0612245 0.0612245 0.1224490), wk = 0.0032468 k( 132) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0032468 k( 133) = ( 0.0459184 0.0459184 0.0918367), wk = 0.0032468 k( 134) = ( 0.0382653 0.0382653 0.0765306), wk = 0.0032468 k( 135) = ( 0.0306122 0.0306122 0.0612245), wk = 0.0032468 k( 136) = ( 0.0229592 0.0229592 0.0459184), wk = 0.0032468 k( 137) = ( 0.0153061 0.0153061 0.0306122), wk = 0.0032468 k( 138) = ( 0.0076531 0.0076531 0.0153061), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 141) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0032468 k( 142) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0032468 k( 143) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0032468 k( 144) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0032468 k( 145) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032468 k( 146) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0032468 k( 147) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0032468 k( 148) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0032468 k( 149) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0032468 k( 150) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032468 k( 151) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0032468 k( 152) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0032468 k( 153) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0032468 k( 154) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0032468 k( 155) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032468 k( 156) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0032468 k( 157) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0032468 k( 158) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0032468 k( 159) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0032468 k( 160) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032468 k( 161) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0032468 k( 162) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0032468 k( 163) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0032468 k( 164) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0032468 k( 165) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032468 k( 166) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0032468 k( 167) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0032468 k( 168) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0032468 k( 169) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0032468 k( 170) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032468 k( 171) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0032468 k( 172) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0032468 k( 173) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0032468 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0032468 k( 175) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032468 k( 176) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0032468 k( 177) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0032468 k( 178) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0032468 k( 179) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0032468 k( 180) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 181) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 182) = ( 0.5044643 0.4910714 0.5044643), wk = 0.0032468 k( 183) = ( 0.5089286 0.4821429 0.5089286), wk = 0.0032468 k( 184) = ( 0.5133929 0.4732143 0.5133929), wk = 0.0032468 k( 185) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0032468 k( 186) = ( 0.5223214 0.4553571 0.5223214), wk = 0.0032468 k( 187) = ( 0.5267857 0.4464286 0.5267857), wk = 0.0032468 k( 188) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0032468 k( 189) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0032468 k( 190) = ( 0.5401786 0.4196429 0.5401786), wk = 0.0032468 k( 191) = ( 0.5446429 0.4107143 0.5446429), wk = 0.0032468 k( 192) = ( 0.5491071 0.4017857 0.5491071), wk = 0.0032468 k( 193) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0032468 k( 194) = ( 0.5580357 0.3839286 0.5580357), wk = 0.0032468 k( 195) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0032468 k( 196) = ( 0.5669643 0.3660714 0.5669643), wk = 0.0032468 k( 197) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0032468 k( 198) = ( 0.5758929 0.3482143 0.5758929), wk = 0.0032468 k( 199) = ( 0.5803571 0.3392857 0.5803571), wk = 0.0032468 k( 200) = ( 0.5848214 0.3303571 0.5848214), wk = 0.0032468 k( 201) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0032468 k( 202) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0032468 k( 203) = ( 0.5982143 0.3035714 0.5982143), wk = 0.0032468 k( 204) = ( 0.6026786 0.2946429 0.6026786), wk = 0.0032468 k( 205) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0032468 k( 206) = ( 0.6116071 0.2767857 0.6116071), wk = 0.0032468 k( 207) = ( 0.6160714 0.2678571 0.6160714), wk = 0.0032468 k( 208) = ( 0.6205357 0.2589286 0.6205357), wk = 0.0032468 k( 209) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 210) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 211) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0032468 k( 212) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0032468 k( 213) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0032468 k( 214) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0032468 k( 215) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0032468 k( 216) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0032468 k( 217) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0032468 k( 218) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0032468 k( 219) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0032468 k( 220) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0032468 k( 221) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0032468 k( 222) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0032468 k( 223) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0032468 k( 224) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0032468 k( 225) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0032468 k( 226) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0032468 k( 227) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 228) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 229) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0032468 k( 230) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0032468 k( 231) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0032468 k( 232) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0032468 k( 233) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0032468 k( 234) = ( 0.5000000 0.2954545 0.7045454), wk = 0.0032468 k( 235) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0032468 k( 236) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0032468 k( 237) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0032468 k( 238) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0032468 k( 239) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0032468 k( 240) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0032468 k( 241) = ( 0.5000000 0.3484848 0.6515152), wk = 0.0032468 k( 242) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0032468 k( 243) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0032468 k( 244) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0032468 k( 245) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0032468 k( 246) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0032468 k( 247) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0032468 k( 248) = ( 0.5000000 0.4015151 0.5984848), wk = 0.0032468 k( 249) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0032468 k( 250) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0032468 k( 251) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0032468 k( 252) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0032468 k( 253) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0032468 k( 254) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0032468 k( 255) = ( 0.5000000 0.4545454 0.5454545), wk = 0.0032468 k( 256) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0032468 k( 257) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0032468 k( 258) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0032468 k( 259) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0032468 k( 260) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0032468 k( 261) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 263) = ( 0.4955357 0.4955357 0.5089286), wk = 0.0032468 k( 264) = ( 0.4910714 0.4910714 0.5178571), wk = 0.0032468 k( 265) = ( 0.4866071 0.4866071 0.5267857), wk = 0.0032468 k( 266) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0032468 k( 267) = ( 0.4776786 0.4776786 0.5446429), wk = 0.0032468 k( 268) = ( 0.4732143 0.4732143 0.5535714), wk = 0.0032468 k( 269) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0032468 k( 270) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0032468 k( 271) = ( 0.4598214 0.4598214 0.5803571), wk = 0.0032468 k( 272) = ( 0.4553571 0.4553571 0.5892857), wk = 0.0032468 k( 273) = ( 0.4508929 0.4508929 0.5982143), wk = 0.0032468 k( 274) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0032468 k( 275) = ( 0.4419643 0.4419643 0.6160714), wk = 0.0032468 k( 276) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0032468 k( 277) = ( 0.4330357 0.4330357 0.6339286), wk = 0.0032468 k( 278) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0032468 k( 279) = ( 0.4241071 0.4241071 0.6517857), wk = 0.0032468 k( 280) = ( 0.4196429 0.4196429 0.6607143), wk = 0.0032468 k( 281) = ( 0.4151786 0.4151786 0.6696429), wk = 0.0032468 k( 282) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0032468 k( 283) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0032468 k( 284) = ( 0.4017857 0.4017857 0.6964286), wk = 0.0032468 k( 285) = ( 0.3973214 0.3973214 0.7053571), wk = 0.0032468 k( 286) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0032468 k( 287) = ( 0.3883929 0.3883929 0.7232143), wk = 0.0032468 k( 288) = ( 0.3839286 0.3839286 0.7321429), wk = 0.0032468 k( 289) = ( 0.3794643 0.3794643 0.7410714), wk = 0.0032468 k( 290) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 291) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 292) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0032468 k( 293) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0032468 k( 294) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0032468 k( 295) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0032468 k( 296) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0032468 k( 297) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0032468 k( 298) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0032468 k( 299) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0032468 k( 300) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0032468 k( 301) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0032468 k( 302) = ( 0.5441177 0.0882353 0.5441176), wk = 0.0032468 k( 303) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0032468 k( 304) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0032468 k( 305) = ( 0.5220588 0.0441177 0.5220588), wk = 0.0032468 k( 306) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0032468 k( 307) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0032468 k( 308) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 Dense grid: 53977 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 188, 20) NL pseudopotentials 0.04 Mb ( 94, 28) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1498) G-vector shells 0.00 Mb ( 411) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 188, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BrN.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc 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 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.6 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.9 secs Computing kpt #: 10 total cpu time spent up to now is 4.1 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.5 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.7 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.1 secs Computing kpt #: 19 total cpu time spent up to now is 5.2 secs Computing kpt #: 20 total cpu time spent up to now is 5.4 secs Computing kpt #: 21 total cpu time spent up to now is 5.5 secs Computing kpt #: 22 total cpu time spent up to now is 5.6 secs Computing kpt #: 23 total cpu time spent up to now is 5.7 secs Computing kpt #: 24 total cpu time spent up to now is 5.8 secs Computing kpt #: 25 total cpu time spent up to now is 6.0 secs Computing kpt #: 26 total cpu time spent up to now is 6.1 secs Computing kpt #: 27 total cpu time spent up to now is 6.2 secs Computing kpt #: 28 total cpu time spent up to now is 6.3 secs Computing kpt #: 29 total cpu time spent up to now is 6.4 secs Computing kpt #: 30 total cpu time spent up to now is 6.6 secs Computing kpt #: 31 total cpu time spent up to now is 6.7 secs Computing kpt #: 32 total cpu time spent up to now is 6.8 secs Computing kpt #: 33 total cpu time spent up to now is 6.9 secs Computing kpt #: 34 total cpu time spent up to now is 7.0 secs Computing kpt #: 35 total cpu time spent up to now is 7.2 secs Computing kpt #: 36 total cpu time spent up to now is 7.3 secs Computing kpt #: 37 total cpu time spent up to now is 7.4 secs Computing kpt #: 38 total cpu time spent up to now is 7.5 secs Computing kpt #: 39 total cpu time spent up to now is 7.6 secs Computing kpt #: 40 total cpu time spent up to now is 7.7 secs Computing kpt #: 41 total cpu time spent up to now is 7.9 secs Computing kpt #: 42 total cpu time spent up to now is 8.0 secs Computing kpt #: 43 total cpu time spent up to now is 8.1 secs Computing kpt #: 44 total cpu time spent up to now is 8.3 secs Computing kpt #: 45 total cpu time spent up to now is 8.4 secs Computing kpt #: 46 total cpu time spent up to now is 8.5 secs Computing kpt #: 47 total cpu time spent up to now is 8.6 secs Computing kpt #: 48 total cpu time spent up to now is 8.7 secs Computing kpt #: 49 total cpu time spent up to now is 8.9 secs Computing kpt #: 50 total cpu time spent up to now is 9.0 secs Computing kpt #: 51 total cpu time spent up to now is 9.1 secs Computing kpt #: 52 total cpu time spent up to now is 9.2 secs Computing kpt #: 53 total cpu time spent up to now is 9.4 secs Computing kpt #: 54 total cpu time spent up to now is 9.5 secs Computing kpt #: 55 total cpu time spent up to now is 9.6 secs Computing kpt #: 56 total cpu time spent up to now is 9.7 secs Computing kpt #: 57 total cpu time spent up to now is 9.8 secs Computing kpt #: 58 total cpu time spent up to now is 10.0 secs Computing kpt #: 59 total cpu time spent up to now is 10.1 secs Computing kpt #: 60 total cpu time spent up to now is 10.2 secs Computing kpt #: 61 total cpu time spent up to now is 10.3 secs Computing kpt #: 62 total cpu time spent up to now is 10.5 secs Computing kpt #: 63 total cpu time spent up to now is 10.6 secs Computing kpt #: 64 total cpu time spent up to now is 10.7 secs Computing kpt #: 65 total cpu time spent up to now is 10.8 secs Computing kpt #: 66 total cpu time spent up to now is 11.0 secs Computing kpt #: 67 total cpu time spent up to now is 11.1 secs Computing kpt #: 68 total cpu time spent up to now is 11.2 secs Computing kpt #: 69 total cpu time spent up to now is 11.3 secs Computing kpt #: 70 total cpu time spent up to now is 11.5 secs Computing kpt #: 71 total cpu time spent up to now is 11.6 secs Computing kpt #: 72 total cpu time spent up to now is 11.7 secs Computing kpt #: 73 total cpu time spent up to now is 11.8 secs Computing kpt #: 74 total cpu time spent up to now is 12.0 secs Computing kpt #: 75 total cpu time spent up to now is 12.1 secs Computing kpt #: 76 total cpu time spent up to now is 12.2 secs Computing kpt #: 77 total cpu time spent up to now is 12.3 secs Computing kpt #: 78 total cpu time spent up to now is 12.5 secs Computing kpt #: 79 total cpu time spent up to now is 12.6 secs Computing kpt #: 80 total cpu time spent up to now is 12.7 secs Computing kpt #: 81 total cpu time spent up to now is 12.8 secs Computing kpt #: 82 total cpu time spent up to now is 13.0 secs Computing kpt #: 83 total cpu time spent up to now is 13.1 secs Computing kpt #: 84 total cpu time spent up to now is 13.2 secs Computing kpt #: 85 total cpu time spent up to now is 13.3 secs Computing kpt #: 86 total cpu time spent up to now is 13.5 secs Computing kpt #: 87 total cpu time spent up to now is 13.6 secs Computing kpt #: 88 total cpu time spent up to now is 13.7 secs Computing kpt #: 89 total cpu time spent up to now is 13.9 secs Computing kpt #: 90 total cpu time spent up to now is 14.0 secs Computing kpt #: 91 total cpu time spent up to now is 14.1 secs Computing kpt #: 92 total cpu time spent up to now is 14.2 secs Computing kpt #: 93 total cpu time spent up to now is 14.4 secs Computing kpt #: 94 total cpu time spent up to now is 14.5 secs Computing kpt #: 95 total cpu time spent up to now is 14.6 secs Computing kpt #: 96 total cpu time spent up to now is 14.7 secs Computing kpt #: 97 total cpu time spent up to now is 14.9 secs Computing kpt #: 98 total cpu time spent up to now is 15.0 secs Computing kpt #: 99 total cpu time spent up to now is 15.1 secs Computing kpt #: 100 total cpu time spent up to now is 15.3 secs Computing kpt #: 101 total cpu time spent up to now is 15.4 secs Computing kpt #: 102 total cpu time spent up to now is 15.5 secs Computing kpt #: 103 total cpu time spent up to now is 15.6 secs Computing kpt #: 104 total cpu time spent up to now is 15.8 secs Computing kpt #: 105 total cpu time spent up to now is 15.9 secs Computing kpt #: 106 total cpu time spent up to now is 16.0 secs Computing kpt #: 107 total cpu time spent up to now is 16.2 secs Computing kpt #: 108 total cpu time spent up to now is 16.3 secs Computing kpt #: 109 total cpu time spent up to now is 16.4 secs Computing kpt #: 110 total cpu time spent up to now is 16.5 secs Computing kpt #: 111 total cpu time spent up to now is 16.7 secs Computing kpt #: 112 total cpu time spent up to now is 16.8 secs Computing kpt #: 113 total cpu time spent up to now is 16.9 secs Computing kpt #: 114 total cpu time spent up to now is 17.0 secs Computing kpt #: 115 total cpu time spent up to now is 17.2 secs Computing kpt #: 116 total cpu time spent up to now is 17.3 secs Computing kpt #: 117 total cpu time spent up to now is 17.4 secs Computing kpt #: 118 total cpu time spent up to now is 17.5 secs Computing kpt #: 119 total cpu time spent up to now is 17.7 secs Computing kpt #: 120 total cpu time spent up to now is 17.8 secs Computing kpt #: 121 total cpu time spent up to now is 18.0 secs Computing kpt #: 122 total cpu time spent up to now is 18.1 secs Computing kpt #: 123 total cpu time spent up to now is 18.2 secs Computing kpt #: 124 total cpu time spent up to now is 18.3 secs Computing kpt #: 125 total cpu time spent up to now is 18.5 secs Computing kpt #: 126 total cpu time spent up to now is 18.6 secs Computing kpt #: 127 total cpu time spent up to now is 18.7 secs Computing kpt #: 128 total cpu time spent up to now is 18.9 secs Computing kpt #: 129 total cpu time spent up to now is 19.0 secs Computing kpt #: 130 total cpu time spent up to now is 19.2 secs Computing kpt #: 131 total cpu time spent up to now is 19.3 secs Computing kpt #: 132 total cpu time spent up to now is 19.5 secs Computing kpt #: 133 total cpu time spent up to now is 19.7 secs Computing kpt #: 134 total cpu time spent up to now is 19.8 secs Computing kpt #: 135 total cpu time spent up to now is 20.0 secs Computing kpt #: 136 total cpu time spent up to now is 20.2 secs Computing kpt #: 137 total cpu time spent up to now is 20.4 secs Computing kpt #: 138 total cpu time spent up to now is 20.6 secs Computing kpt #: 139 total cpu time spent up to now is 20.7 secs Computing kpt #: 140 total cpu time spent up to now is 20.8 secs Computing kpt #: 141 total cpu time spent up to now is 21.0 secs Computing kpt #: 142 total cpu time spent up to now is 21.2 secs Computing kpt #: 143 total cpu time spent up to now is 21.4 secs Computing kpt #: 144 total cpu time spent up to now is 21.6 secs Computing kpt #: 145 total cpu time spent up to now is 21.7 secs Computing kpt #: 146 total cpu time spent up to now is 21.9 secs Computing kpt #: 147 total cpu time spent up to now is 22.1 secs Computing kpt #: 148 total cpu time spent up to now is 22.3 secs Computing kpt #: 149 total cpu time spent up to now is 22.4 secs Computing kpt #: 150 total cpu time spent up to now is 22.5 secs Computing kpt #: 151 total cpu time spent up to now is 22.7 secs Computing kpt #: 152 total cpu time spent up to now is 22.8 secs Computing kpt #: 153 total cpu time spent up to now is 22.9 secs Computing kpt #: 154 total cpu time spent up to now is 23.1 secs Computing kpt #: 155 total cpu time spent up to now is 23.2 secs Computing kpt #: 156 total cpu time spent up to now is 23.3 secs Computing kpt #: 157 total cpu time spent up to now is 23.5 secs Computing kpt #: 158 total cpu time spent up to now is 23.6 secs Computing kpt #: 159 total cpu time spent up to now is 23.7 secs Computing kpt #: 160 total cpu time spent up to now is 23.9 secs Computing kpt #: 161 total cpu time spent up to now is 24.0 secs Computing kpt #: 162 total cpu time spent up to now is 24.1 secs Computing kpt #: 163 total cpu time spent up to now is 24.2 secs Computing kpt #: 164 total cpu time spent up to now is 24.4 secs Computing kpt #: 165 total cpu time spent up to now is 24.5 secs Computing kpt #: 166 total cpu time spent up to now is 24.6 secs Computing kpt #: 167 total cpu time spent up to now is 24.8 secs Computing kpt #: 168 total cpu time spent up to now is 24.9 secs Computing kpt #: 169 total cpu time spent up to now is 25.0 secs Computing kpt #: 170 total cpu time spent up to now is 25.1 secs Computing kpt #: 171 total cpu time spent up to now is 25.3 secs Computing kpt #: 172 total cpu time spent up to now is 25.4 secs Computing kpt #: 173 total cpu time spent up to now is 25.5 secs Computing kpt #: 174 total cpu time spent up to now is 25.7 secs Computing kpt #: 175 total cpu time spent up to now is 25.8 secs Computing kpt #: 176 total cpu time spent up to now is 25.9 secs Computing kpt #: 177 total cpu time spent up to now is 26.0 secs Computing kpt #: 178 total cpu time spent up to now is 26.2 secs Computing kpt #: 179 total cpu time spent up to now is 26.3 secs Computing kpt #: 180 total cpu time spent up to now is 26.4 secs Computing kpt #: 181 total cpu time spent up to now is 26.5 secs Computing kpt #: 182 total cpu time spent up to now is 26.6 secs Computing kpt #: 183 total cpu time spent up to now is 26.8 secs Computing kpt #: 184 total cpu time spent up to now is 26.9 secs Computing kpt #: 185 total cpu time spent up to now is 27.0 secs Computing kpt #: 186 total cpu time spent up to now is 27.1 secs Computing kpt #: 187 total cpu time spent up to now is 27.3 secs Computing kpt #: 188 total cpu time spent up to now is 27.4 secs Computing kpt #: 189 total cpu time spent up to now is 27.5 secs Computing kpt #: 190 total cpu time spent up to now is 27.6 secs Computing kpt #: 191 total cpu time spent up to now is 27.8 secs Computing kpt #: 192 total cpu time spent up to now is 27.9 secs Computing kpt #: 193 total cpu time spent up to now is 28.0 secs Computing kpt #: 194 total cpu time spent up to now is 28.1 secs Computing kpt #: 195 total cpu time spent up to now is 28.2 secs Computing kpt #: 196 total cpu time spent up to now is 28.4 secs Computing kpt #: 197 total cpu time spent up to now is 28.5 secs Computing kpt #: 198 total cpu time spent up to now is 28.6 secs Computing kpt #: 199 total cpu time spent up to now is 28.7 secs Computing kpt #: 200 total cpu time spent up to now is 28.9 secs Computing kpt #: 201 total cpu time spent up to now is 29.0 secs Computing kpt #: 202 total cpu time spent up to now is 29.1 secs Computing kpt #: 203 total cpu time spent up to now is 29.3 secs Computing kpt #: 204 total cpu time spent up to now is 29.4 secs Computing kpt #: 205 total cpu time spent up to now is 29.5 secs Computing kpt #: 206 total cpu time spent up to now is 29.6 secs Computing kpt #: 207 total cpu time spent up to now is 29.8 secs Computing kpt #: 208 total cpu time spent up to now is 29.9 secs Computing kpt #: 209 total cpu time spent up to now is 30.0 secs Computing kpt #: 210 total cpu time spent up to now is 30.1 secs Computing kpt #: 211 total cpu time spent up to now is 30.3 secs Computing kpt #: 212 total cpu time spent up to now is 30.4 secs Computing kpt #: 213 total cpu time spent up to now is 30.5 secs Computing kpt #: 214 total cpu time spent up to now is 30.6 secs Computing kpt #: 215 total cpu time spent up to now is 30.7 secs Computing kpt #: 216 total cpu time spent up to now is 30.9 secs Computing kpt #: 217 total cpu time spent up to now is 31.0 secs Computing kpt #: 218 total cpu time spent up to now is 31.1 secs Computing kpt #: 219 total cpu time spent up to now is 31.2 secs Computing kpt #: 220 total cpu time spent up to now is 31.4 secs Computing kpt #: 221 total cpu time spent up to now is 31.5 secs Computing kpt #: 222 total cpu time spent up to now is 31.6 secs Computing kpt #: 223 total cpu time spent up to now is 31.7 secs Computing kpt #: 224 total cpu time spent up to now is 31.9 secs Computing kpt #: 225 total cpu time spent up to now is 32.0 secs Computing kpt #: 226 total cpu time spent up to now is 32.1 secs Computing kpt #: 227 total cpu time spent up to now is 32.2 secs Computing kpt #: 228 total cpu time spent up to now is 32.3 secs Computing kpt #: 229 total cpu time spent up to now is 32.5 secs Computing kpt #: 230 total cpu time spent up to now is 32.6 secs Computing kpt #: 231 total cpu time spent up to now is 32.7 secs Computing kpt #: 232 total cpu time spent up to now is 32.8 secs Computing kpt #: 233 total cpu time spent up to now is 32.9 secs Computing kpt #: 234 total cpu time spent up to now is 33.1 secs Computing kpt #: 235 total cpu time spent up to now is 33.2 secs Computing kpt #: 236 total cpu time spent up to now is 33.3 secs Computing kpt #: 237 total cpu time spent up to now is 33.4 secs Computing kpt #: 238 total cpu time spent up to now is 33.5 secs Computing kpt #: 239 total cpu time spent up to now is 33.7 secs Computing kpt #: 240 total cpu time spent up to now is 33.8 secs Computing kpt #: 241 total cpu time spent up to now is 33.9 secs Computing kpt #: 242 total cpu time spent up to now is 34.0 secs Computing kpt #: 243 total cpu time spent up to now is 34.2 secs Computing kpt #: 244 total cpu time spent up to now is 34.3 secs Computing kpt #: 245 total cpu time spent up to now is 34.4 secs Computing kpt #: 246 total cpu time spent up to now is 34.5 secs Computing kpt #: 247 total cpu time spent up to now is 34.6 secs Computing kpt #: 248 total cpu time spent up to now is 34.8 secs Computing kpt #: 249 total cpu time spent up to now is 34.9 secs Computing kpt #: 250 total cpu time spent up to now is 35.0 secs Computing kpt #: 251 total cpu time spent up to now is 35.1 secs Computing kpt #: 252 total cpu time spent up to now is 35.2 secs Computing kpt #: 253 total cpu time spent up to now is 35.4 secs Computing kpt #: 254 total cpu time spent up to now is 35.5 secs Computing kpt #: 255 total cpu time spent up to now is 35.6 secs Computing kpt #: 256 total cpu time spent up to now is 35.7 secs Computing kpt #: 257 total cpu time spent up to now is 35.9 secs Computing kpt #: 258 total cpu time spent up to now is 36.0 secs Computing kpt #: 259 total cpu time spent up to now is 36.1 secs Computing kpt #: 260 total cpu time spent up to now is 36.2 secs Computing kpt #: 261 total cpu time spent up to now is 36.3 secs Computing kpt #: 262 total cpu time spent up to now is 36.5 secs Computing kpt #: 263 total cpu time spent up to now is 36.6 secs Computing kpt #: 264 total cpu time spent up to now is 36.7 secs Computing kpt #: 265 total cpu time spent up to now is 36.8 secs Computing kpt #: 266 total cpu time spent up to now is 37.0 secs Computing kpt #: 267 total cpu time spent up to now is 37.1 secs Computing kpt #: 268 total cpu time spent up to now is 37.2 secs Computing kpt #: 269 total cpu time spent up to now is 37.3 secs Computing kpt #: 270 total cpu time spent up to now is 37.4 secs Computing kpt #: 271 total cpu time spent up to now is 37.6 secs Computing kpt #: 272 total cpu time spent up to now is 37.7 secs Computing kpt #: 273 total cpu time spent up to now is 37.8 secs Computing kpt #: 274 total cpu time spent up to now is 37.9 secs Computing kpt #: 275 total cpu time spent up to now is 38.0 secs Computing kpt #: 276 total cpu time spent up to now is 38.2 secs Computing kpt #: 277 total cpu time spent up to now is 38.3 secs Computing kpt #: 278 total cpu time spent up to now is 38.4 secs Computing kpt #: 279 total cpu time spent up to now is 38.5 secs Computing kpt #: 280 total cpu time spent up to now is 38.7 secs Computing kpt #: 281 total cpu time spent up to now is 38.8 secs Computing kpt #: 282 total cpu time spent up to now is 38.9 secs Computing kpt #: 283 total cpu time spent up to now is 39.0 secs Computing kpt #: 284 total cpu time spent up to now is 39.1 secs Computing kpt #: 285 total cpu time spent up to now is 39.3 secs Computing kpt #: 286 total cpu time spent up to now is 39.4 secs Computing kpt #: 287 total cpu time spent up to now is 39.5 secs Computing kpt #: 288 total cpu time spent up to now is 39.6 secs Computing kpt #: 289 total cpu time spent up to now is 39.8 secs Computing kpt #: 290 total cpu time spent up to now is 39.9 secs Computing kpt #: 291 total cpu time spent up to now is 40.0 secs Computing kpt #: 292 total cpu time spent up to now is 40.1 secs Computing kpt #: 293 total cpu time spent up to now is 40.2 secs Computing kpt #: 294 total cpu time spent up to now is 40.4 secs Computing kpt #: 295 total cpu time spent up to now is 40.5 secs Computing kpt #: 296 total cpu time spent up to now is 40.6 secs Computing kpt #: 297 total cpu time spent up to now is 40.7 secs Computing kpt #: 298 total cpu time spent up to now is 40.9 secs Computing kpt #: 299 total cpu time spent up to now is 41.0 secs Computing kpt #: 300 total cpu time spent up to now is 41.1 secs Computing kpt #: 301 total cpu time spent up to now is 41.2 secs Computing kpt #: 302 total cpu time spent up to now is 41.3 secs Computing kpt #: 303 total cpu time spent up to now is 41.5 secs Computing kpt #: 304 total cpu time spent up to now is 41.6 secs Computing kpt #: 305 total cpu time spent up to now is 41.7 secs Computing kpt #: 306 total cpu time spent up to now is 41.8 secs Computing kpt #: 307 total cpu time spent up to now is 41.9 secs Computing kpt #: 308 total cpu time spent up to now is 42.1 secs ethr = 8.33E-08, avg # of iterations = 17.2 total cpu time spent up to now is 42.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -15.8981 -15.8981 -14.1333 -14.1333 -3.8013 -3.8013 -3.4003 -3.4003 -3.4003 -3.4003 -2.4061 -2.4061 -2.2513 -2.2513 -2.2513 -2.2513 3.8550 3.8550 7.7838 7.7838 k = 0.0109-0.0063 0.0089 ( 3287 PWs) bands (ev): -15.8979 -15.8979 -14.1334 -14.1334 -3.8013 -3.8013 -3.4007 -3.4007 -3.3996 -3.3996 -2.4067 -2.4067 -2.2529 -2.2529 -2.2511 -2.2511 3.8579 3.8579 7.7787 7.7787 k = 0.0217-0.0126 0.0177 ( 3307 PWs) bands (ev): -15.8975 -15.8975 -14.1338 -14.1338 -3.8012 -3.8012 -3.4021 -3.4021 -3.3977 -3.3977 -2.4085 -2.4085 -2.2577 -2.2577 -2.2505 -2.2505 3.8667 3.8667 7.7638 7.7638 k = 0.0326-0.0188 0.0266 ( 3315 PWs) bands (ev): -15.8968 -15.8968 -14.1344 -14.1344 -3.8012 -3.8012 -3.4042 -3.4042 -3.3944 -3.3944 -2.4119 -2.4119 -2.2652 -2.2652 -2.2495 -2.2495 3.8813 3.8813 7.7394 7.7394 k = 0.0435-0.0251 0.0355 ( 3327 PWs) bands (ev): -15.8958 -15.8958 -14.1352 -14.1352 -3.8014 -3.8014 -3.4073 -3.4073 -3.3897 -3.3897 -2.4174 -2.4174 -2.2748 -2.2748 -2.2482 -2.2482 3.9015 3.9015 7.7064 7.7064 k = 0.0543-0.0314 0.0444 ( 3327 PWs) bands (ev): -15.8945 -15.8945 -14.1363 -14.1363 -3.8017 -3.8017 -3.4112 -3.4112 -3.3838 -3.3838 -2.4258 -2.4258 -2.2853 -2.2853 -2.2465 -2.2465 3.9273 3.9273 7.6657 7.6657 k = 0.0652-0.0377 0.0532 ( 3323 PWs) bands (ev): -15.8929 -15.8929 -14.1375 -14.1375 -3.8024 -3.8024 -3.4159 -3.4159 -3.3765 -3.3765 -2.4379 -2.4379 -2.2957 -2.2957 -2.2444 -2.2444 3.9585 3.9585 7.6184 7.6184 k = 0.0761-0.0439 0.0621 ( 3327 PWs) bands (ev): -15.8911 -15.8911 -14.1390 -14.1390 -3.8035 -3.8035 -3.4214 -3.4214 -3.3680 -3.3680 -2.4546 -2.4546 -2.3046 -2.3046 -2.2420 -2.2420 3.9948 3.9948 7.5655 7.5655 k = 0.0870-0.0502 0.0710 ( 3331 PWs) bands (ev): -15.8891 -15.8891 -14.1406 -14.1406 -3.8051 -3.8051 -3.4276 -3.4276 -3.3584 -3.3584 -2.4760 -2.4760 -2.3114 -2.3114 -2.2392 -2.2392 4.0360 4.0360 7.5081 7.5081 k = 0.0978-0.0565 0.0799 ( 3331 PWs) bands (ev): -15.8868 -15.8868 -14.1425 -14.1425 -3.8075 -3.8075 -3.4346 -3.4346 -3.3478 -3.3478 -2.5017 -2.5017 -2.3160 -2.3160 -2.2361 -2.2361 4.0819 4.0819 7.4470 7.4470 k = 0.1087-0.0628 0.0887 ( 3323 PWs) bands (ev): -15.8843 -15.8843 -14.1444 -14.1444 -3.8106 -3.8106 -3.4423 -3.4423 -3.3367 -3.3367 -2.5309 -2.5309 -2.3185 -2.3185 -2.2326 -2.2326 4.1323 4.1323 7.3832 7.3832 k = 0.1196-0.0690 0.0976 ( 3307 PWs) bands (ev): -15.8815 -15.8815 -14.1465 -14.1465 -3.8145 -3.8145 -3.4506 -3.4506 -3.3255 -3.3255 -2.5622 -2.5622 -2.3194 -2.3194 -2.2289 -2.2289 4.1868 4.1868 7.3174 7.3174 k = 0.1304-0.0753 0.1065 ( 3307 PWs) bands (ev): -15.8786 -15.8786 -14.1488 -14.1488 -3.8193 -3.8193 -3.4595 -3.4595 -3.3148 -3.3148 -2.5943 -2.5943 -2.3190 -2.3190 -2.2248 -2.2248 4.2452 4.2452 7.2502 7.2502 k = 0.1413-0.0816 0.1154 ( 3323 PWs) bands (ev): -15.8756 -15.8756 -14.1511 -14.1511 -3.8251 -3.8251 -3.4690 -3.4690 -3.3056 -3.3056 -2.6258 -2.6258 -2.3176 -2.3176 -2.2205 -2.2205 4.3073 4.3073 7.1821 7.1821 k = 0.1522-0.0879 0.1242 ( 3315 PWs) bands (ev): -15.8723 -15.8723 -14.1534 -14.1534 -3.8317 -3.8317 -3.4789 -3.4789 -3.2989 -3.2989 -2.6551 -2.6551 -2.3153 -2.3153 -2.2159 -2.2159 4.3728 4.3728 7.1139 7.1139 k = 0.1630-0.0941 0.1331 ( 3315 PWs) bands (ev): -15.8690 -15.8690 -14.1559 -14.1559 -3.8393 -3.8393 -3.4893 -3.4893 -3.2959 -3.2959 -2.6805 -2.6805 -2.3124 -2.3124 -2.2111 -2.2111 4.4414 4.4414 7.0457 7.0457 k = 0.1739-0.1004 0.1420 ( 3315 PWs) bands (ev): -15.8655 -15.8655 -14.1583 -14.1583 -3.8479 -3.8479 -3.5001 -3.5001 -3.2982 -3.2982 -2.7003 -2.7003 -2.3089 -2.3089 -2.2061 -2.2061 4.5130 4.5130 6.9780 6.9780 k = 0.1848-0.1067 0.1509 ( 3323 PWs) bands (ev): -15.8619 -15.8619 -14.1608 -14.1608 -3.8573 -3.8573 -3.5113 -3.5113 -3.3067 -3.3067 -2.7131 -2.7131 -2.3050 -2.3050 -2.2009 -2.2009 4.5872 4.5872 6.9110 6.9110 k = 0.1957-0.1130 0.1597 ( 3331 PWs) bands (ev): -15.8583 -15.8583 -14.1632 -14.1632 -3.8677 -3.8677 -3.5227 -3.5227 -3.3221 -3.3221 -2.7179 -2.7179 -2.3007 -2.3007 -2.1955 -2.1955 4.6640 4.6640 6.8451 6.8451 k = 0.2065-0.1192 0.1686 ( 3327 PWs) bands (ev): -15.8546 -15.8546 -14.1656 -14.1656 -3.8791 -3.8791 -3.5343 -3.5343 -3.3444 -3.3444 -2.7146 -2.7146 -2.2960 -2.2960 -2.1899 -2.1899 4.7431 4.7431 6.7804 6.7804 k = 0.2174-0.1255 0.1775 ( 3327 PWs) bands (ev): -15.8508 -15.8508 -14.1680 -14.1680 -3.8913 -3.8913 -3.5461 -3.5461 -3.3728 -3.3728 -2.7036 -2.7036 -2.2910 -2.2910 -2.1842 -2.1842 4.8242 4.8242 6.7172 6.7172 k = 0.2283-0.1318 0.1864 ( 3323 PWs) bands (ev): -15.8471 -15.8471 -14.1702 -14.1702 -3.9046 -3.9046 -3.5581 -3.5581 -3.4062 -3.4062 -2.6860 -2.6860 -2.2856 -2.2856 -2.1785 -2.1785 4.9073 4.9073 6.6555 6.6555 k = 0.2391-0.1381 0.1952 ( 3327 PWs) bands (ev): -15.8434 -15.8434 -14.1724 -14.1724 -3.9188 -3.9188 -3.5700 -3.5700 -3.4432 -3.4432 -2.6629 -2.6629 -2.2801 -2.2801 -2.1727 -2.1727 4.9921 4.9921 6.5957 6.5957 k = 0.2500-0.1443 0.2041 ( 3327 PWs) bands (ev): -15.8397 -15.8397 -14.1745 -14.1745 -3.9341 -3.9341 -3.5820 -3.5820 -3.4825 -3.4825 -2.6355 -2.6355 -2.2742 -2.2742 -2.1668 -2.1668 5.0785 5.0785 6.5376 6.5376 k = 0.2609-0.1506 0.2130 ( 3327 PWs) bands (ev): -15.8360 -15.8360 -14.1765 -14.1765 -3.9506 -3.9506 -3.5939 -3.5939 -3.5229 -3.5229 -2.6048 -2.6048 -2.2680 -2.2680 -2.1609 -2.1609 5.1663 5.1663 6.4816 6.4816 k = 0.2717-0.1569 0.2219 ( 3323 PWs) bands (ev): -15.8324 -15.8324 -14.1784 -14.1784 -3.9683 -3.9683 -3.6057 -3.6057 -3.5634 -3.5634 -2.5718 -2.5718 -2.2616 -2.2616 -2.1550 -2.1550 5.2554 5.2554 6.4276 6.4276 k = 0.2826-0.1632 0.2307 ( 3323 PWs) bands (ev): -15.8289 -15.8289 -14.1801 -14.1801 -3.9874 -3.9874 -3.6173 -3.6173 -3.6031 -3.6031 -2.5371 -2.5371 -2.2547 -2.2547 -2.1492 -2.1492 5.3455 5.3455 6.3757 6.3758 k = 0.2935-0.1694 0.2396 ( 3323 PWs) bands (ev): -15.8255 -15.8255 -14.1817 -14.1817 -4.0079 -4.0079 -3.6412 -3.6412 -3.6287 -3.6287 -2.5016 -2.5016 -2.2474 -2.2474 -2.1434 -2.1434 5.4365 5.4365 6.3261 6.3261 k = 0.3043-0.1757 0.2485 ( 3327 PWs) bands (ev): -15.8222 -15.8222 -14.1832 -14.1832 -4.0300 -4.0300 -3.6772 -3.6772 -3.6399 -3.6399 -2.4660 -2.4660 -2.2395 -2.2395 -2.1377 -2.1377 5.5282 5.5282 6.2788 6.2788 k = 0.3152-0.1820 0.2574 ( 3327 PWs) bands (ev): -15.8190 -15.8190 -14.1846 -14.1846 -4.0535 -4.0535 -3.7106 -3.7106 -3.6507 -3.6507 -2.4309 -2.4309 -2.2307 -2.2307 -2.1322 -2.1322 5.6204 5.6204 6.2338 6.2338 k = 0.3261-0.1883 0.2662 ( 3319 PWs) bands (ev): -15.8160 -15.8160 -14.1858 -14.1858 -4.0783 -4.0783 -3.7410 -3.7410 -3.6612 -3.6612 -2.3973 -2.3973 -2.2206 -2.2206 -2.1268 -2.1268 5.7128 5.7128 6.1912 6.1912 k = 0.3370-0.1945 0.2751 ( 3331 PWs) bands (ev): -15.8131 -15.8131 -14.1868 -14.1868 -4.1042 -4.1042 -3.7685 -3.7685 -3.6712 -3.6712 -2.3660 -2.3660 -2.2089 -2.2089 -2.1216 -2.1216 5.8052 5.8052 6.1509 6.1509 k = 0.3478-0.2008 0.2840 ( 3330 PWs) bands (ev): -15.8103 -15.8103 -14.1878 -14.1878 -4.1309 -4.1309 -3.7930 -3.7930 -3.6808 -3.6808 -2.3379 -2.3379 -2.1948 -2.1948 -2.1165 -2.1165 5.8973 5.8973 6.1131 6.1131 k = 0.3587-0.2071 0.2929 ( 3322 PWs) bands (ev): -15.8077 -15.8077 -14.1886 -14.1886 -4.1579 -4.1579 -3.8148 -3.8148 -3.6900 -3.6900 -2.3140 -2.3140 -2.1779 -2.1779 -2.1117 -2.1117 5.9887 5.9887 6.0779 6.0779 k = 0.3696-0.2134 0.3017 ( 3322 PWs) bands (ev): -15.8053 -15.8053 -14.1893 -14.1893 -4.1848 -4.1848 -3.8339 -3.8339 -3.6985 -3.6985 -2.2945 -2.2945 -2.1581 -2.1581 -2.1072 -2.1072 6.0451 6.0451 6.0790 6.0790 k = 0.3804-0.2196 0.3106 ( 3310 PWs) bands (ev): -15.8031 -15.8031 -14.1899 -14.1899 -4.2111 -4.2111 -3.8506 -3.8506 -3.7066 -3.7066 -2.2792 -2.2792 -2.1361 -2.1361 -2.1029 -2.1029 6.0149 6.0149 6.1678 6.1678 k = 0.3913-0.2259 0.3195 ( 3302 PWs) bands (ev): -15.8010 -15.8010 -14.1904 -14.1904 -4.2364 -4.2364 -3.8652 -3.8652 -3.7140 -3.7140 -2.2673 -2.2673 -2.1129 -2.1129 -2.0989 -2.0989 5.9872 5.9872 6.2544 6.2544 k = 0.4022-0.2322 0.3284 ( 3302 PWs) bands (ev): -15.7992 -15.7992 -14.1908 -14.1908 -4.2603 -4.2603 -3.8780 -3.8780 -3.7209 -3.7209 -2.2580 -2.2580 -2.0953 -2.0953 -2.0896 -2.0896 5.9622 5.9622 6.3383 6.3383 k = 0.4130-0.2385 0.3372 ( 3302 PWs) bands (ev): -15.7975 -15.7975 -14.1912 -14.1912 -4.2825 -4.2825 -3.8889 -3.8889 -3.7270 -3.7270 -2.2506 -2.2506 -2.0919 -2.0919 -2.0670 -2.0670 5.9397 5.9397 6.4186 6.4186 k = 0.4239-0.2447 0.3461 ( 3310 PWs) bands (ev): -15.7960 -15.7960 -14.1914 -14.1914 -4.3026 -4.3026 -3.8984 -3.8984 -3.7325 -3.7325 -2.2447 -2.2447 -2.0890 -2.0890 -2.0459 -2.0459 5.9198 5.9198 6.4944 6.4944 k = 0.4348-0.2510 0.3550 ( 3310 PWs) bands (ev): -15.7947 -15.7947 -14.1917 -14.1917 -4.3205 -4.3205 -3.9063 -3.9063 -3.7374 -3.7374 -2.2400 -2.2400 -2.0864 -2.0864 -2.0268 -2.0268 5.9025 5.9025 6.5647 6.5647 k = 0.4457-0.2573 0.3639 ( 3310 PWs) bands (ev): -15.7936 -15.7936 -14.1918 -14.1918 -4.3359 -4.3359 -3.9129 -3.9129 -3.7415 -3.7415 -2.2362 -2.2362 -2.0841 -2.0841 -2.0102 -2.0102 5.8879 5.8879 6.6281 6.6281 k = 0.4565-0.2636 0.3727 ( 3302 PWs) bands (ev): -15.7927 -15.7927 -14.1920 -14.1920 -4.3488 -4.3488 -3.9182 -3.9182 -3.7448 -3.7448 -2.2333 -2.2333 -2.0823 -2.0823 -1.9962 -1.9962 5.8760 5.8760 6.6833 6.6833 k = 0.4674-0.2698 0.3816 ( 3302 PWs) bands (ev): -15.7920 -15.7920 -14.1920 -14.1920 -4.3589 -4.3589 -3.9223 -3.9223 -3.7475 -3.7475 -2.2310 -2.2310 -2.0808 -2.0808 -1.9851 -1.9851 5.8667 5.8667 6.7286 6.7286 k = 0.4783-0.2761 0.3905 ( 3306 PWs) bands (ev): -15.7915 -15.7915 -14.1921 -14.1921 -4.3661 -4.3661 -3.9252 -3.9252 -3.7494 -3.7494 -2.2295 -2.2295 -2.0798 -2.0798 -1.9770 -1.9770 5.8600 5.8600 6.7624 6.7624 k = 0.4891-0.2824 0.3994 ( 3306 PWs) bands (ev): -15.7912 -15.7912 -14.1921 -14.1921 -4.3705 -4.3705 -3.9269 -3.9269 -3.7505 -3.7505 -2.2286 -2.2286 -2.0792 -2.0792 -1.9722 -1.9722 5.8560 5.8560 6.7834 6.7834 k = 0.5000-0.2887 0.4082 ( 3306 PWs) bands (ev): -15.7911 -15.7911 -14.1921 -14.1921 -4.3720 -4.3720 -3.9275 -3.9275 -3.7509 -3.7509 -2.2282 -2.2282 -2.0790 -2.0790 -1.9705 -1.9705 5.8547 5.8547 6.7905 6.7905 k = 0.5000-0.2887 0.4082 ( 3306 PWs) bands (ev): -15.7911 -15.7911 -14.1921 -14.1921 -4.3720 -4.3720 -3.9275 -3.9275 -3.7509 -3.7509 -2.2282 -2.2282 -2.0790 -2.0790 -1.9705 -1.9705 5.8547 5.8547 6.7905 6.7905 k = 0.5000-0.2761 0.4171 ( 3306 PWs) bands (ev): -15.7911 -15.7911 -14.1922 -14.1922 -4.3716 -4.3716 -3.9271 -3.9271 -3.7504 -3.7504 -2.2290 -2.2290 -2.0799 -2.0799 -1.9708 -1.9708 5.8569 5.8569 6.7934 6.7934 k = 0.5000-0.2636 0.4260 ( 3306 PWs) bands (ev): -15.7910 -15.7910 -14.1924 -14.1924 -4.3703 -4.3703 -3.9259 -3.9259 -3.7490 -3.7490 -2.2315 -2.2315 -2.0828 -2.0828 -1.9716 -1.9716 5.8635 5.8635 6.8021 6.8021 k = 0.5000-0.2510 0.4349 ( 3302 PWs) bands (ev): -15.7909 -15.7909 -14.1927 -14.1927 -4.3681 -4.3681 -3.9241 -3.9241 -3.7464 -3.7464 -2.2359 -2.2359 -2.0872 -2.0872 -1.9728 -1.9728 5.8744 5.8744 6.8165 6.8165 k = 0.5000-0.2385 0.4437 ( 3306 PWs) bands (ev): -15.7907 -15.7907 -14.1931 -14.1931 -4.3651 -4.3651 -3.9220 -3.9220 -3.7424 -3.7424 -2.2426 -2.2426 -2.0928 -2.0928 -1.9743 -1.9743 5.8896 5.8896 6.8366 6.8366 k = 0.5000-0.2259 0.4526 ( 3312 PWs) bands (ev): -15.7904 -15.7904 -14.1936 -14.1936 -4.3613 -4.3613 -3.9200 -3.9200 -3.7366 -3.7366 -2.2521 -2.2521 -2.0991 -2.0991 -1.9762 -1.9762 5.9091 5.9091 6.8621 6.8621 k = 0.5000-0.2134 0.4615 ( 3312 PWs) bands (ev): -15.7901 -15.7901 -14.1942 -14.1942 -4.3567 -4.3567 -3.9184 -3.9184 -3.7286 -3.7286 -2.2649 -2.2649 -2.1053 -2.1053 -1.9784 -1.9784 5.9328 5.9328 6.8930 6.8930 k = 0.5000-0.2008 0.4704 ( 3316 PWs) bands (ev): -15.7897 -15.7897 -14.1949 -14.1949 -4.3514 -4.3514 -3.9177 -3.9177 -3.7181 -3.7181 -2.2814 -2.2814 -2.1110 -2.1110 -1.9807 -1.9807 5.9606 5.9606 6.9290 6.9290 k = 0.5000-0.1883 0.4792 ( 3316 PWs) bands (ev): -15.7894 -15.7894 -14.1957 -14.1957 -4.3454 -4.3454 -3.9181 -3.9181 -3.7048 -3.7048 -2.3018 -2.3018 -2.1157 -2.1157 -1.9832 -1.9832 5.9923 5.9923 6.9699 6.9699 k = 0.5000-0.1757 0.4881 ( 3322 PWs) bands (ev): -15.7890 -15.7890 -14.1965 -14.1965 -4.3388 -4.3388 -3.9199 -3.9199 -3.6887 -3.6887 -2.3260 -2.3260 -2.1193 -2.1193 -1.9859 -1.9859 6.0280 6.0280 7.0154 7.0154 k = 0.5000-0.1632 0.4970 ( 3316 PWs) bands (ev): -15.7885 -15.7885 -14.1974 -14.1974 -4.3316 -4.3316 -3.9229 -3.9229 -3.6698 -3.6698 -2.3537 -2.3537 -2.1218 -2.1218 -1.9886 -1.9886 6.0673 6.0673 7.0653 7.0653 k = 0.5000-0.1506 0.5059 ( 3312 PWs) bands (ev): -15.7881 -15.7881 -14.1983 -14.1983 -4.3240 -4.3240 -3.9273 -3.9273 -3.6482 -3.6482 -2.3844 -2.3844 -2.1232 -2.1232 -1.9914 -1.9914 6.1103 6.1103 7.1191 7.1191 k = 0.5000-0.1381 0.5147 ( 3312 PWs) bands (ev): -15.7876 -15.7876 -14.1992 -14.1992 -4.3160 -4.3160 -3.9326 -3.9326 -3.6243 -3.6243 -2.4175 -2.4175 -2.1239 -2.1239 -1.9943 -1.9943 6.1566 6.1566 7.1765 7.1765 k = 0.5000-0.1255 0.5236 ( 3304 PWs) bands (ev): -15.7872 -15.7872 -14.2001 -14.2001 -4.3078 -4.3078 -3.9389 -3.9389 -3.5983 -3.5983 -2.4525 -2.4525 -2.1239 -2.1239 -1.9972 -1.9972 6.2062 6.2062 7.2369 7.2369 k = 0.5000-0.1130 0.5325 ( 3306 PWs) bands (ev): -15.7867 -15.7867 -14.2010 -14.2010 -4.2995 -4.2995 -3.9458 -3.9458 -3.5709 -3.5709 -2.4888 -2.4888 -2.1234 -2.1234 -2.0000 -2.0000 6.2588 6.2588 7.2994 7.2994 k = 0.5000-0.1004 0.5414 ( 3306 PWs) bands (ev): -15.7863 -15.7863 -14.2018 -14.2018 -4.2911 -4.2911 -3.9531 -3.9531 -3.5425 -3.5425 -2.5256 -2.5256 -2.1225 -2.1225 -2.0028 -2.0028 6.3142 6.3142 7.3481 7.3481 k = 0.5000-0.0879 0.5502 ( 3306 PWs) bands (ev): -15.7859 -15.7859 -14.2026 -14.2026 -4.2829 -4.2829 -3.9605 -3.9605 -3.5136 -3.5136 -2.5621 -2.5621 -2.1214 -2.1214 -2.0054 -2.0054 6.3721 6.3721 7.2985 7.2985 k = 0.5000-0.0753 0.5591 ( 3310 PWs) bands (ev): -15.7856 -15.7856 -14.2033 -14.2033 -4.2751 -4.2751 -3.9678 -3.9678 -3.4851 -3.4851 -2.5976 -2.5976 -2.1202 -2.1202 -2.0079 -2.0079 6.4324 6.4324 7.2358 7.2358 k = 0.5000-0.0628 0.5680 ( 3302 PWs) bands (ev): -15.7853 -15.7853 -14.2039 -14.2039 -4.2679 -4.2679 -3.9747 -3.9747 -3.4578 -3.4578 -2.6310 -2.6310 -2.1189 -2.1189 -2.0101 -2.0101 6.4948 6.4948 7.1708 7.1708 k = 0.5000-0.0502 0.5769 ( 3304 PWs) bands (ev): -15.7850 -15.7850 -14.2044 -14.2044 -4.2615 -4.2615 -3.9809 -3.9809 -3.4328 -3.4328 -2.6611 -2.6611 -2.1177 -2.1177 -2.0121 -2.0121 6.5589 6.5589 7.1043 7.1043 k = 0.5000-0.0377 0.5857 ( 3292 PWs) bands (ev): -15.7848 -15.7848 -14.2048 -14.2048 -4.2562 -4.2562 -3.9861 -3.9861 -3.4113 -3.4113 -2.6867 -2.6867 -2.1167 -2.1167 -2.0137 -2.0137 6.6245 6.6245 7.0368 7.0368 k = 0.5000-0.0251 0.5946 ( 3292 PWs) bands (ev): -15.7847 -15.7847 -14.2051 -14.2051 -4.2522 -4.2522 -3.9901 -3.9901 -3.3946 -3.3946 -2.7063 -2.7063 -2.1160 -2.1160 -2.0148 -2.0148 6.6910 6.6910 6.9688 6.9688 k = 0.5000-0.0126 0.6035 ( 3292 PWs) bands (ev): -15.7846 -15.7846 -14.2053 -14.2053 -4.2497 -4.2497 -3.9926 -3.9926 -3.3839 -3.3839 -2.7187 -2.7187 -2.1155 -2.1155 -2.0156 -2.0156 6.7573 6.7573 6.9016 6.9016 k = 0.5000 0.0000 0.6124 ( 3316 PWs) bands (ev): -15.7845 -15.7845 -14.2054 -14.2054 -4.2489 -4.2489 -3.9934 -3.9934 -3.3803 -3.3803 -2.7230 -2.7230 -2.1153 -2.1153 -2.0158 -2.0158 6.8075 6.8075 6.8510 6.8510 k = 0.5000 0.0000 0.6124 ( 3316 PWs) bands (ev): -15.7845 -15.7845 -14.2054 -14.2054 -4.2489 -4.2489 -3.9934 -3.9934 -3.3803 -3.3803 -2.7230 -2.7230 -2.1153 -2.1153 -2.0158 -2.0158 6.8075 6.8075 6.8510 6.8510 k = 0.4926 0.0127 0.6124 ( 3296 PWs) bands (ev): -15.7846 -15.7846 -14.2054 -14.2054 -4.2489 -4.2489 -3.9925 -3.9925 -3.3820 -3.3820 -2.7211 -2.7211 -2.1159 -2.1159 -2.0162 -2.0162 6.7768 6.7768 6.8808 6.8808 k = 0.4853 0.0255 0.6124 ( 3292 PWs) bands (ev): -15.7846 -15.7846 -14.2053 -14.2053 -4.2490 -4.2490 -3.9899 -3.9899 -3.3870 -3.3870 -2.7152 -2.7152 -2.1177 -2.1177 -2.0171 -2.0171 6.7300 6.7300 6.9256 6.9256 k = 0.4779 0.0382 0.6124 ( 3292 PWs) bands (ev): -15.7848 -15.7848 -14.2053 -14.2053 -4.2493 -4.2493 -3.9854 -3.9854 -3.3953 -3.3953 -2.7057 -2.7057 -2.1209 -2.1209 -2.0184 -2.0184 6.6812 6.6812 6.9717 6.9717 k = 0.4706 0.0509 0.6124 ( 3306 PWs) bands (ev): -15.7849 -15.7849 -14.2052 -14.2052 -4.2498 -4.2498 -3.9791 -3.9791 -3.4066 -3.4066 -2.6926 -2.6926 -2.1257 -2.1257 -2.0199 -2.0199 6.6326 6.6326 7.0179 7.0179 k = 0.4632 0.0637 0.6124 ( 3306 PWs) bands (ev): -15.7851 -15.7851 -14.2051 -14.2051 -4.2506 -4.2506 -3.9710 -3.9710 -3.4206 -3.4206 -2.6765 -2.6765 -2.1323 -2.1323 -2.0214 -2.0214 6.5851 6.5851 7.0634 7.0634 k = 0.4559 0.0764 0.6124 ( 3304 PWs) bands (ev): -15.7853 -15.7853 -14.2050 -14.2050 -4.2516 -4.2516 -3.9612 -3.9612 -3.4368 -3.4368 -2.6577 -2.6577 -2.1408 -2.1408 -2.0228 -2.0228 6.5394 6.5394 7.1078 7.1078 k = 0.4485 0.0891 0.6124 ( 3304 PWs) bands (ev): -15.7855 -15.7855 -14.2049 -14.2049 -4.2528 -4.2528 -3.9499 -3.9499 -3.4548 -3.4548 -2.6367 -2.6367 -2.1512 -2.1512 -2.0240 -2.0240 6.4961 6.4961 7.1506 7.1506 k = 0.4412 0.1019 0.6124 ( 3303 PWs) bands (ev): -15.7857 -15.7857 -14.2047 -14.2047 -4.2541 -4.2541 -3.9372 -3.9372 -3.4742 -3.4742 -2.6139 -2.6139 -2.1635 -2.1635 -2.0249 -2.0249 6.4557 6.4557 7.1914 7.1914 k = 0.4338 0.1146 0.6124 ( 3296 PWs) bands (ev): -15.7859 -15.7859 -14.2046 -14.2046 -4.2555 -4.2555 -3.9232 -3.9232 -3.4946 -3.4946 -2.5897 -2.5897 -2.1775 -2.1775 -2.0256 -2.0256 6.4185 6.4185 7.2295 7.2295 k = 0.4265 0.1274 0.6124 ( 3300 PWs) bands (ev): -15.7862 -15.7862 -14.2045 -14.2045 -4.2570 -4.2570 -3.9084 -3.9084 -3.5155 -3.5155 -2.5646 -2.5646 -2.1931 -2.1931 -2.0261 -2.0261 6.3850 6.3850 7.2646 7.2646 k = 0.4191 0.1401 0.6124 ( 3301 PWs) bands (ev): -15.7863 -15.7863 -14.2044 -14.2044 -4.2584 -4.2584 -3.8930 -3.8930 -3.5364 -3.5364 -2.5390 -2.5390 -2.2101 -2.2101 -2.0264 -2.0264 6.3554 6.3554 7.2962 7.2962 k = 0.4118 0.1528 0.6124 ( 3291 PWs) bands (ev): -15.7865 -15.7865 -14.2043 -14.2043 -4.2596 -4.2596 -3.8775 -3.8775 -3.5567 -3.5567 -2.5134 -2.5134 -2.2282 -2.2282 -2.0265 -2.0265 6.3300 6.3300 7.3238 7.3238 k = 0.4044 0.1656 0.6124 ( 3295 PWs) bands (ev): -15.7867 -15.7867 -14.2042 -14.2042 -4.2607 -4.2607 -3.8625 -3.8625 -3.5757 -3.5757 -2.4884 -2.4884 -2.2469 -2.2469 -2.0266 -2.0266 6.3089 6.3089 7.3468 7.3468 k = 0.3971 0.1783 0.6124 ( 3293 PWs) bands (ev): -15.7868 -15.7868 -14.2042 -14.2042 -4.2616 -4.2616 -3.8488 -3.8488 -3.5926 -3.5926 -2.4648 -2.4648 -2.2655 -2.2655 -2.0266 -2.0266 6.2924 6.2924 7.3651 7.3651 k = 0.3897 0.1910 0.6124 ( 3295 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2623 -4.2623 -3.8375 -3.8375 -3.6063 -3.6063 -2.4441 -2.4441 -2.2826 -2.2826 -2.0266 -2.0266 6.2805 6.2805 7.3782 7.3782 k = 0.3824 0.2038 0.6124 ( 3295 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2627 -4.2627 -3.8299 -3.8299 -3.6153 -3.6153 -2.4289 -2.4289 -2.2956 -2.2956 -2.0266 -2.0266 6.2733 6.2733 7.3861 7.3861 k = 0.3750 0.2165 0.6124 ( 3302 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2629 -4.2629 -3.8272 -3.8272 -3.6185 -3.6185 -2.4231 -2.4231 -2.3007 -2.3007 -2.0266 -2.0266 6.2709 6.2709 7.3888 7.3888 k = 0.3750 0.2165 0.6124 ( 3302 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2629 -4.2629 -3.8272 -3.8272 -3.6185 -3.6185 -2.4231 -2.4231 -2.3007 -2.3007 -2.0266 -2.0266 6.2709 6.2709 7.3888 7.3888 k = 0.3673 0.2121 0.5999 ( 3294 PWs) bands (ev): -15.7869 -15.7869 -14.2050 -14.2050 -4.2500 -4.2500 -3.8156 -3.8156 -3.6010 -3.6010 -2.4448 -2.4448 -2.3243 -2.3243 -2.0327 -2.0327 6.3003 6.3003 7.3488 7.3488 k = 0.3597 0.2077 0.5874 ( 3294 PWs) bands (ev): -15.7870 -15.7870 -14.2059 -14.2059 -4.2366 -4.2366 -3.8034 -3.8034 -3.5826 -3.5826 -2.4669 -2.4669 -2.3485 -2.3485 -2.0389 -2.0389 6.3257 6.3257 7.3083 7.3083 k = 0.3520 0.2033 0.5749 ( 3306 PWs) bands (ev): -15.7872 -15.7872 -14.2067 -14.2067 -4.2227 -4.2227 -3.7907 -3.7907 -3.5632 -3.5632 -2.4894 -2.4894 -2.3731 -2.3731 -2.0453 -2.0453 6.3462 6.3462 7.2684 7.2684 k = 0.3444 0.1988 0.5624 ( 3312 PWs) bands (ev): -15.7875 -15.7875 -14.2074 -14.2074 -4.2084 -4.2084 -3.7775 -3.7775 -3.5429 -3.5429 -2.5120 -2.5120 -2.3979 -2.3979 -2.0519 -2.0519 6.3609 6.3609 7.2294 7.2294 k = 0.3367 0.1944 0.5499 ( 3300 PWs) bands (ev): -15.7879 -15.7879 -14.2080 -14.2080 -4.1936 -4.1936 -3.7637 -3.7637 -3.5219 -3.5219 -2.5346 -2.5346 -2.4230 -2.4230 -2.0586 -2.0586 6.3688 6.3688 7.1919 7.1919 k = 0.3291 0.1900 0.5374 ( 3300 PWs) bands (ev): -15.7886 -15.7886 -14.2084 -14.2084 -4.1784 -4.1784 -3.7495 -3.7495 -3.5001 -3.5001 -2.5571 -2.5571 -2.4482 -2.4482 -2.0655 -2.0655 6.3692 6.3692 7.1558 7.1558 k = 0.3214 0.1856 0.5249 ( 3302 PWs) bands (ev): -15.7894 -15.7894 -14.2087 -14.2087 -4.1629 -4.1629 -3.7348 -3.7348 -3.4777 -3.4777 -2.5792 -2.5792 -2.4732 -2.4732 -2.0725 -2.0725 6.3614 6.3614 7.1214 7.1214 k = 0.3138 0.1812 0.5124 ( 3298 PWs) bands (ev): -15.7903 -15.7903 -14.2089 -14.2089 -4.1470 -4.1470 -3.7197 -3.7197 -3.4549 -3.4549 -2.6009 -2.6009 -2.4981 -2.4981 -2.0797 -2.0797 6.3450 6.3450 7.0890 7.0890 k = 0.3061 0.1767 0.4999 ( 3286 PWs) bands (ev): -15.7915 -15.7915 -14.2088 -14.2088 -4.1310 -4.1310 -3.7042 -3.7042 -3.4317 -3.4317 -2.6219 -2.6219 -2.5226 -2.5226 -2.0869 -2.0869 6.3199 6.3199 7.0588 7.0588 k = 0.2985 0.1723 0.4874 ( 3292 PWs) bands (ev): -15.7928 -15.7928 -14.2086 -14.2086 -4.1147 -4.1147 -3.6884 -3.6884 -3.4083 -3.4083 -2.6421 -2.6421 -2.5466 -2.5466 -2.0943 -2.0943 6.2863 6.2863 7.0307 7.0307 k = 0.2908 0.1679 0.4749 ( 3304 PWs) bands (ev): -15.7944 -15.7944 -14.2083 -14.2083 -4.0983 -4.0983 -3.6724 -3.6724 -3.3849 -3.3849 -2.6613 -2.6613 -2.5698 -2.5698 -2.1017 -2.1017 6.2445 6.2445 7.0050 7.0050 k = 0.2832 0.1635 0.4624 ( 3304 PWs) bands (ev): -15.7961 -15.7961 -14.2077 -14.2077 -4.0818 -4.0818 -3.6562 -3.6562 -3.3618 -3.3618 -2.6794 -2.6794 -2.5920 -2.5920 -2.1092 -2.1092 6.1951 6.1951 6.9819 6.9819 k = 0.2755 0.1591 0.4499 ( 3300 PWs) bands (ev): -15.7980 -15.7980 -14.2069 -14.2069 -4.0653 -4.0653 -3.6399 -3.6399 -3.3391 -3.3391 -2.6962 -2.6962 -2.6129 -2.6129 -2.1167 -2.1167 6.1388 6.1388 6.9615 6.9615 k = 0.2679 0.1546 0.4374 ( 3308 PWs) bands (ev): -15.8002 -15.8002 -14.2060 -14.2060 -4.0488 -4.0488 -3.6237 -3.6237 -3.3172 -3.3172 -2.7115 -2.7115 -2.6323 -2.6323 -2.1243 -2.1243 6.0763 6.0763 6.9438 6.9438 k = 0.2602 0.1502 0.4249 ( 3310 PWs) bands (ev): -15.8025 -15.8025 -14.2048 -14.2048 -4.0323 -4.0323 -3.6077 -3.6077 -3.2963 -3.2963 -2.7252 -2.7252 -2.6498 -2.6498 -2.1319 -2.1319 6.0085 6.0085 6.9290 6.9290 k = 0.2526 0.1458 0.4124 ( 3310 PWs) bands (ev): -15.8050 -15.8050 -14.2035 -14.2035 -4.0161 -4.0161 -3.5919 -3.5919 -3.2768 -3.2768 -2.7372 -2.7372 -2.6650 -2.6650 -2.1394 -2.1394 5.9362 5.9362 6.9171 6.9171 k = 0.2449 0.1414 0.3999 ( 3314 PWs) bands (ev): -15.8077 -15.8077 -14.2019 -14.2019 -4.0000 -4.0000 -3.5766 -3.5766 -3.2592 -3.2592 -2.7472 -2.7472 -2.6775 -2.6775 -2.1470 -2.1470 5.8600 5.8600 6.9083 6.9083 k = 0.2372 0.1370 0.3874 ( 3314 PWs) bands (ev): -15.8106 -15.8106 -14.2002 -14.2002 -3.9842 -3.9842 -3.5619 -3.5619 -3.2438 -3.2438 -2.7551 -2.7551 -2.6870 -2.6870 -2.1545 -2.1545 5.7806 5.7806 6.9026 6.9026 k = 0.2296 0.1326 0.3749 ( 3320 PWs) bands (ev): -15.8137 -15.8137 -14.1983 -14.1983 -3.9687 -3.9687 -3.5478 -3.5478 -3.2310 -3.2310 -2.7606 -2.7606 -2.6932 -2.6932 -2.1619 -2.1619 5.6986 5.6986 6.9000 6.9000 k = 0.2219 0.1281 0.3624 ( 3328 PWs) bands (ev): -15.8169 -15.8169 -14.1962 -14.1962 -3.9537 -3.9537 -3.5345 -3.5345 -3.2212 -3.2212 -2.7636 -2.7636 -2.6958 -2.6958 -2.1692 -2.1692 5.6147 5.6147 6.9007 6.9007 k = 0.2143 0.1237 0.3499 ( 3324 PWs) bands (ev): -15.8202 -15.8202 -14.1939 -14.1939 -3.9391 -3.9391 -3.5221 -3.5221 -3.2146 -3.2146 -2.7639 -2.7639 -2.6947 -2.6947 -2.1765 -2.1765 5.5292 5.5292 6.9047 6.9047 k = 0.2066 0.1193 0.3374 ( 3326 PWs) bands (ev): -15.8237 -15.8237 -14.1915 -14.1915 -3.9251 -3.9251 -3.5106 -3.5106 -3.2112 -3.2112 -2.7613 -2.7613 -2.6901 -2.6901 -2.1836 -2.1836 5.4426 5.4426 6.9119 6.9119 k = 0.1990 0.1149 0.3249 ( 3324 PWs) bands (ev): -15.8273 -15.8273 -14.1890 -14.1890 -3.9117 -3.9117 -3.5002 -3.5002 -3.2110 -3.2110 -2.7559 -2.7559 -2.6820 -2.6820 -2.1906 -2.1906 5.3554 5.3554 6.9224 6.9224 k = 0.1913 0.1105 0.3124 ( 3324 PWs) bands (ev): -15.8310 -15.8310 -14.1864 -14.1864 -3.8989 -3.8989 -3.4907 -3.4907 -3.2137 -3.2137 -2.7476 -2.7476 -2.6707 -2.6707 -2.1973 -2.1973 5.2679 5.2679 6.9361 6.9361 k = 0.1837 0.1060 0.2999 ( 3321 PWs) bands (ev): -15.8348 -15.8348 -14.1836 -14.1836 -3.8869 -3.8869 -3.4822 -3.4822 -3.2188 -3.2188 -2.7368 -2.7368 -2.6567 -2.6567 -2.2039 -2.2039 5.1804 5.1804 6.9532 6.9532 k = 0.1760 0.1016 0.2874 ( 3313 PWs) bands (ev): -15.8386 -15.8386 -14.1808 -14.1808 -3.8756 -3.8756 -3.4745 -3.4745 -3.2260 -3.2260 -2.7236 -2.7236 -2.6403 -2.6403 -2.2103 -2.2103 5.0934 5.0934 6.9735 6.9735 k = 0.1684 0.0972 0.2749 ( 3321 PWs) bands (ev): -15.8424 -15.8424 -14.1779 -14.1779 -3.8652 -3.8652 -3.4677 -3.4677 -3.2349 -3.2349 -2.7082 -2.7082 -2.6218 -2.6218 -2.2164 -2.2164 5.0071 5.0071 6.9970 6.9970 k = 0.1607 0.0928 0.2624 ( 3317 PWs) bands (ev): -15.8463 -15.8463 -14.1749 -14.1749 -3.8555 -3.8555 -3.4616 -3.4616 -3.2449 -3.2449 -2.6911 -2.6911 -2.6018 -2.6018 -2.2223 -2.2223 4.9218 4.9218 7.0236 7.0236 k = 0.1531 0.0884 0.2499 ( 3317 PWs) bands (ev): -15.8502 -15.8502 -14.1720 -14.1720 -3.8468 -3.8468 -3.4560 -3.4560 -3.2557 -3.2557 -2.6724 -2.6724 -2.5806 -2.5806 -2.2279 -2.2279 4.8378 4.8378 7.0532 7.0532 k = 0.1454 0.0840 0.2375 ( 3317 PWs) bands (ev): -15.8540 -15.8540 -14.1690 -14.1690 -3.8390 -3.8390 -3.4510 -3.4510 -3.2671 -3.2671 -2.6526 -2.6526 -2.5585 -2.5585 -2.2331 -2.2331 4.7554 4.7554 7.0858 7.0858 k = 0.1378 0.0795 0.2250 ( 3315 PWs) bands (ev): -15.8579 -15.8579 -14.1660 -14.1660 -3.8320 -3.8320 -3.4464 -3.4464 -3.2787 -3.2787 -2.6319 -2.6319 -2.5358 -2.5358 -2.2380 -2.2380 4.6749 4.6749 7.1211 7.1211 k = 0.1301 0.0751 0.2125 ( 3323 PWs) bands (ev): -15.8616 -15.8616 -14.1630 -14.1630 -3.8259 -3.8259 -3.4420 -3.4420 -3.2903 -3.2903 -2.6108 -2.6108 -2.5128 -2.5128 -2.2424 -2.2424 4.5966 4.5966 7.1590 7.1590 k = 0.1224 0.0707 0.2000 ( 3323 PWs) bands (ev): -15.8653 -15.8653 -14.1601 -14.1601 -3.8206 -3.8206 -3.4380 -3.4380 -3.3018 -3.3018 -2.5894 -2.5894 -2.4897 -2.4897 -2.2465 -2.2465 4.5208 4.5208 7.1994 7.1994 k = 0.1148 0.0663 0.1875 ( 3315 PWs) bands (ev): -15.8688 -15.8688 -14.1573 -14.1573 -3.8161 -3.8161 -3.4341 -3.4341 -3.3129 -3.3129 -2.5683 -2.5683 -2.4666 -2.4666 -2.2501 -2.2501 4.4477 4.4477 7.2419 7.2419 k = 0.1071 0.0619 0.1750 ( 3311 PWs) bands (ev): -15.8722 -15.8722 -14.1545 -14.1545 -3.8124 -3.8124 -3.4304 -3.4304 -3.3236 -3.3236 -2.5476 -2.5476 -2.4439 -2.4439 -2.2531 -2.2531 4.3776 4.3776 7.2864 7.2864 k = 0.0995 0.0574 0.1625 ( 3311 PWs) bands (ev): -15.8755 -15.8755 -14.1519 -14.1519 -3.8093 -3.8093 -3.4268 -3.4268 -3.3338 -3.3338 -2.5277 -2.5277 -2.4217 -2.4217 -2.2557 -2.2557 4.3108 4.3108 7.3323 7.3323 k = 0.0918 0.0530 0.1500 ( 3305 PWs) bands (ev): -15.8786 -15.8786 -14.1493 -14.1493 -3.8069 -3.8069 -3.4234 -3.4234 -3.3434 -3.3434 -2.5088 -2.5088 -2.4000 -2.4000 -2.2576 -2.2576 4.2476 4.2476 7.3794 7.3794 k = 0.0842 0.0486 0.1375 ( 3311 PWs) bands (ev): -15.8816 -15.8816 -14.1469 -14.1469 -3.8050 -3.8050 -3.4201 -3.4201 -3.3524 -3.3524 -2.4913 -2.4913 -2.3791 -2.3791 -2.2590 -2.2590 4.1882 4.1882 7.4271 7.4271 k = 0.0765 0.0442 0.1250 ( 3317 PWs) bands (ev): -15.8843 -15.8843 -14.1447 -14.1447 -3.8036 -3.8036 -3.4170 -3.4170 -3.3606 -3.3606 -2.4753 -2.4753 -2.3592 -2.3592 -2.2598 -2.2598 4.1330 4.1330 7.4749 7.4749 k = 0.0689 0.0398 0.1125 ( 3321 PWs) bands (ev): -15.8868 -15.8868 -14.1426 -14.1426 -3.8026 -3.8026 -3.4141 -3.4141 -3.3681 -3.3681 -2.4610 -2.4610 -2.3405 -2.3405 -2.2600 -2.2600 4.0821 4.0821 7.5221 7.5221 k = 0.0612 0.0353 0.1000 ( 3319 PWs) bands (ev): -15.8891 -15.8891 -14.1407 -14.1407 -3.8019 -3.8019 -3.4114 -3.4114 -3.3748 -3.3748 -2.4484 -2.4484 -2.3231 -2.3231 -2.2596 -2.2596 4.0358 4.0358 7.5682 7.5682 k = 0.0536 0.0309 0.0875 ( 3333 PWs) bands (ev): -15.8912 -15.8912 -14.1390 -14.1390 -3.8015 -3.8015 -3.4089 -3.4089 -3.3808 -3.3808 -2.4377 -2.4377 -2.3071 -2.3071 -2.2587 -2.2587 3.9944 3.9944 7.6120 7.6120 k = 0.0459 0.0265 0.0750 ( 3323 PWs) bands (ev): -15.8930 -15.8930 -14.1375 -14.1375 -3.8012 -3.8012 -3.4067 -3.4067 -3.3860 -3.3860 -2.4287 -2.4287 -2.2929 -2.2929 -2.2575 -2.2575 3.9580 3.9580 7.6530 7.6530 k = 0.0383 0.0221 0.0625 ( 3327 PWs) bands (ev): -15.8945 -15.8945 -14.1363 -14.1363 -3.8011 -3.8011 -3.4048 -3.4048 -3.3903 -3.3903 -2.4214 -2.4214 -2.2805 -2.2805 -2.2561 -2.2561 3.9269 3.9269 7.6900 7.6900 k = 0.0306 0.0177 0.0500 ( 3327 PWs) bands (ev): -15.8958 -15.8958 -14.1352 -14.1352 -3.8011 -3.8011 -3.4032 -3.4032 -3.3939 -3.3939 -2.4156 -2.4156 -2.2702 -2.2702 -2.2546 -2.2546 3.9012 3.9012 7.7221 7.7221 k = 0.0230 0.0133 0.0375 ( 3315 PWs) bands (ev): -15.8968 -15.8968 -14.1344 -14.1344 -3.8012 -3.8012 -3.4019 -3.4019 -3.3967 -3.3967 -2.4114 -2.4114 -2.2620 -2.2620 -2.2533 -2.2533 3.8811 3.8811 7.7483 7.7483 k = 0.0153 0.0088 0.0250 ( 3311 PWs) bands (ev): -15.8975 -15.8975 -14.1338 -14.1338 -3.8012 -3.8012 -3.4010 -3.4010 -3.3987 -3.3987 -2.4084 -2.4084 -2.2561 -2.2561 -2.2522 -2.2522 3.8666 3.8666 7.7677 7.7677 k = 0.0077 0.0044 0.0125 ( 3287 PWs) bands (ev): -15.8979 -15.8979 -14.1334 -14.1334 -3.8013 -3.8013 -3.4005 -3.4005 -3.3999 -3.3999 -2.4066 -2.4066 -2.2525 -2.2525 -2.2515 -2.2515 3.8579 3.8579 7.7797 7.7798 k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -15.8981 -15.8981 -14.1333 -14.1333 -3.8013 -3.8013 -3.4003 -3.4003 -3.4003 -3.4003 -2.4061 -2.4061 -2.2513 -2.2513 -2.2513 -2.2513 3.8550 3.8550 7.7838 7.7838 k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -15.8981 -15.8981 -14.1333 -14.1333 -3.8013 -3.8013 -3.4003 -3.4003 -3.4003 -3.4003 -2.4061 -2.4061 -2.2513 -2.2513 -2.2513 -2.2513 3.8550 3.8550 7.7838 7.7838 k = 0.0125 0.0072 0.0051 ( 3287 PWs) bands (ev): -15.8979 -15.8979 -14.1334 -14.1334 -3.8013 -3.8013 -3.4003 -3.4003 -3.4001 -3.4001 -2.4066 -2.4066 -2.2522 -2.2522 -2.2518 -2.2518 3.8579 3.8579 7.7801 7.7801 k = 0.0250 0.0144 0.0102 ( 3308 PWs) bands (ev): -15.8975 -15.8975 -14.1338 -14.1338 -3.8012 -3.8012 -3.4004 -3.4004 -3.3994 -3.3994 -2.4084 -2.4084 -2.2548 -2.2548 -2.2535 -2.2535 3.8666 3.8666 7.7690 7.7690 k = 0.0375 0.0217 0.0153 ( 3320 PWs) bands (ev): -15.8968 -15.8968 -14.1344 -14.1344 -3.8011 -3.8011 -3.4004 -3.4004 -3.3982 -3.3982 -2.4112 -2.4112 -2.2592 -2.2592 -2.2562 -2.2562 3.8811 3.8811 7.7511 7.7511 k = 0.0500 0.0289 0.0204 ( 3326 PWs) bands (ev): -15.8958 -15.8958 -14.1352 -14.1352 -3.8011 -3.8011 -3.4005 -3.4005 -3.3966 -3.3966 -2.4152 -2.4152 -2.2653 -2.2653 -2.2601 -2.2601 3.9013 3.9013 7.7271 7.7271 k = 0.0625 0.0361 0.0255 ( 3326 PWs) bands (ev): -15.8945 -15.8945 -14.1363 -14.1363 -3.8009 -3.8009 -3.4006 -3.4006 -3.3946 -3.3946 -2.4203 -2.4203 -2.2730 -2.2730 -2.2650 -2.2650 3.9270 3.9270 7.6977 7.6977 k = 0.0750 0.0433 0.0306 ( 3329 PWs) bands (ev): -15.8930 -15.8930 -14.1376 -14.1376 -3.8008 -3.8008 -3.4007 -3.4007 -3.3920 -3.3920 -2.4264 -2.4264 -2.2823 -2.2823 -2.2710 -2.2710 3.9582 3.9582 7.6638 7.6638 k = 0.0875 0.0505 0.0357 ( 3329 PWs) bands (ev): -15.8912 -15.8912 -14.1391 -14.1391 -3.8007 -3.8007 -3.4008 -3.4008 -3.3891 -3.3891 -2.4337 -2.4337 -2.2929 -2.2929 -2.2780 -2.2780 3.9947 3.9947 7.6265 7.6265 k = 0.1000 0.0577 0.0408 ( 3323 PWs) bands (ev): -15.8891 -15.8891 -14.1408 -14.1408 -3.8006 -3.8006 -3.4009 -3.4009 -3.3856 -3.3856 -2.4421 -2.4421 -2.3048 -2.3048 -2.2860 -2.2860 4.0363 4.0363 7.5867 7.5867 k = 0.1125 0.0650 0.0459 ( 3323 PWs) bands (ev): -15.8868 -15.8868 -14.1427 -14.1427 -3.8005 -3.8005 -3.4009 -3.4009 -3.3818 -3.3818 -2.4515 -2.4515 -2.3178 -2.3178 -2.2949 -2.2949 4.0828 4.0828 7.5451 7.5451 k = 0.1250 0.0722 0.0510 ( 3323 PWs) bands (ev): -15.8843 -15.8843 -14.1448 -14.1448 -3.8005 -3.8005 -3.4009 -3.4009 -3.3774 -3.3774 -2.4619 -2.4619 -2.3318 -2.3318 -2.3048 -2.3048 4.1339 4.1339 7.5027 7.5027 k = 0.1375 0.0794 0.0561 ( 3317 PWs) bands (ev): -15.8815 -15.8815 -14.1471 -14.1471 -3.8005 -3.8005 -3.4008 -3.4008 -3.3727 -3.3727 -2.4733 -2.4733 -2.3467 -2.3467 -2.3156 -2.3156 4.1894 4.1894 7.4601 7.4601 k = 0.1500 0.0866 0.0612 ( 3323 PWs) bands (ev): -15.8786 -15.8786 -14.1496 -14.1496 -3.8006 -3.8006 -3.4005 -3.4005 -3.3674 -3.3674 -2.4856 -2.4856 -2.3623 -2.3623 -2.3272 -2.3272 4.2490 4.2490 7.4180 7.4180 k = 0.1625 0.0938 0.0663 ( 3323 PWs) bands (ev): -15.8754 -15.8754 -14.1522 -14.1522 -3.8008 -3.8008 -3.4002 -3.4002 -3.3618 -3.3618 -2.4988 -2.4988 -2.3785 -2.3785 -2.3397 -2.3397 4.3124 4.3124 7.3770 7.3770 k = 0.1750 0.1010 0.0714 ( 3323 PWs) bands (ev): -15.8721 -15.8721 -14.1550 -14.1550 -3.8011 -3.8011 -3.3997 -3.3997 -3.3557 -3.3557 -2.5127 -2.5127 -2.3950 -2.3950 -2.3528 -2.3528 4.3792 4.3792 7.3375 7.3375 k = 0.1875 0.1083 0.0765 ( 3323 PWs) bands (ev): -15.8687 -15.8687 -14.1578 -14.1578 -3.8015 -3.8015 -3.3990 -3.3990 -3.3492 -3.3492 -2.5274 -2.5274 -2.4119 -2.4119 -2.3667 -2.3667 4.4490 4.4490 7.3000 7.3000 k = 0.2000 0.1155 0.0816 ( 3320 PWs) bands (ev): -15.8651 -15.8651 -14.1608 -14.1608 -3.8020 -3.8020 -3.3982 -3.3982 -3.3423 -3.3423 -2.5428 -2.5428 -2.4290 -2.4290 -2.3812 -2.3812 4.5216 4.5216 7.2649 7.2649 k = 0.2125 0.1227 0.0868 ( 3320 PWs) bands (ev): -15.8614 -15.8614 -14.1639 -14.1639 -3.8027 -3.8027 -3.3971 -3.3971 -3.3350 -3.3350 -2.5586 -2.5586 -2.4461 -2.4461 -2.3963 -2.3963 4.5965 4.5965 7.2325 7.2325 k = 0.2250 0.1299 0.0919 ( 3320 PWs) bands (ev): -15.8577 -15.8577 -14.1671 -14.1671 -3.8035 -3.8035 -3.3958 -3.3958 -3.3273 -3.3273 -2.5749 -2.5749 -2.4633 -2.4633 -2.4119 -2.4119 4.6732 4.6732 7.2032 7.2032 k = 0.2375 0.1371 0.0970 ( 3326 PWs) bands (ev): -15.8539 -15.8539 -14.1703 -14.1703 -3.8045 -3.8045 -3.3942 -3.3942 -3.3192 -3.3192 -2.5914 -2.5914 -2.4804 -2.4804 -2.4279 -2.4279 4.7512 4.7512 7.1771 7.1771 k = 0.2500 0.1443 0.1021 ( 3329 PWs) bands (ev): -15.8500 -15.8500 -14.1735 -14.1735 -3.8057 -3.8057 -3.3924 -3.3924 -3.3108 -3.3108 -2.6081 -2.6081 -2.4974 -2.4974 -2.4444 -2.4444 4.8300 4.8300 7.1546 7.1546 k = 0.2625 0.1516 0.1072 ( 3326 PWs) bands (ev): -15.8461 -15.8461 -14.1768 -14.1768 -3.8070 -3.8070 -3.3903 -3.3903 -3.3020 -3.3020 -2.6248 -2.6248 -2.5142 -2.5142 -2.4611 -2.4611 4.9091 4.9091 7.1360 7.1360 k = 0.2750 0.1588 0.1123 ( 3326 PWs) bands (ev): -15.8422 -15.8422 -14.1801 -14.1801 -3.8085 -3.8085 -3.3880 -3.3880 -3.2930 -3.2930 -2.6413 -2.6413 -2.5308 -2.5308 -2.4781 -2.4781 4.9880 4.9880 7.1215 7.1215 k = 0.2875 0.1660 0.1174 ( 3338 PWs) bands (ev): -15.8384 -15.8384 -14.1833 -14.1833 -3.8101 -3.8101 -3.3854 -3.3854 -3.2837 -3.2837 -2.6576 -2.6576 -2.5470 -2.5470 -2.4952 -2.4952 5.0658 5.0658 7.1113 7.1113 k = 0.3000 0.1732 0.1225 ( 3323 PWs) bands (ev): -15.8346 -15.8346 -14.1865 -14.1865 -3.8118 -3.8118 -3.3826 -3.3826 -3.2741 -3.2741 -2.6736 -2.6736 -2.5629 -2.5629 -2.5124 -2.5124 5.1421 5.1421 7.1056 7.1056 k = 0.3125 0.1804 0.1276 ( 3317 PWs) bands (ev): -15.8309 -15.8309 -14.1896 -14.1896 -3.8137 -3.8137 -3.3795 -3.3795 -3.2644 -3.2644 -2.6891 -2.6891 -2.5784 -2.5784 -2.5296 -2.5296 5.2162 5.2162 7.1045 7.1045 k = 0.3250 0.1876 0.1327 ( 3305 PWs) bands (ev): -15.8273 -15.8273 -14.1927 -14.1927 -3.8156 -3.8156 -3.3762 -3.3762 -3.2545 -3.2545 -2.7040 -2.7040 -2.5934 -2.5934 -2.5466 -2.5466 5.2873 5.2873 7.1081 7.1081 k = 0.3375 0.1949 0.1378 ( 3305 PWs) bands (ev): -15.8238 -15.8238 -14.1956 -14.1956 -3.8176 -3.8176 -3.3728 -3.3728 -3.2445 -3.2445 -2.7182 -2.7182 -2.6079 -2.6079 -2.5635 -2.5635 5.3549 5.3549 7.1164 7.1164 k = 0.3500 0.2021 0.1429 ( 3305 PWs) bands (ev): -15.8205 -15.8205 -14.1984 -14.1984 -3.8196 -3.8196 -3.3693 -3.3693 -3.2346 -3.2346 -2.7317 -2.7317 -2.6218 -2.6218 -2.5800 -2.5800 5.4184 5.4184 7.1292 7.1292 k = 0.3625 0.2093 0.1480 ( 3314 PWs) bands (ev): -15.8173 -15.8173 -14.2011 -14.2011 -3.8217 -3.8217 -3.3657 -3.3657 -3.2247 -3.2247 -2.7444 -2.7444 -2.6349 -2.6349 -2.5960 -2.5960 5.4773 5.4773 7.1462 7.1462 k = 0.3750 0.2165 0.1531 ( 3311 PWs) bands (ev): -15.8144 -15.8144 -14.2036 -14.2036 -3.8237 -3.8237 -3.3621 -3.3621 -3.2150 -3.2150 -2.7562 -2.7562 -2.6473 -2.6473 -2.6115 -2.6115 5.5310 5.5310 7.1671 7.1671 k = 0.3875 0.2237 0.1582 ( 3311 PWs) bands (ev): -15.8116 -15.8116 -14.2059 -14.2059 -3.8257 -3.8257 -3.3585 -3.3585 -3.2055 -3.2055 -2.7671 -2.7671 -2.6588 -2.6588 -2.6262 -2.6262 5.5795 5.5795 7.1911 7.1911 k = 0.4000 0.2309 0.1633 ( 3293 PWs) bands (ev): -15.8091 -15.8091 -14.2081 -14.2081 -3.8275 -3.8275 -3.3550 -3.3550 -3.1965 -3.1965 -2.7769 -2.7769 -2.6694 -2.6694 -2.6401 -2.6401 5.6224 5.6224 7.2175 7.2175 k = 0.4125 0.2382 0.1684 ( 3308 PWs) bands (ev): -15.8068 -15.8068 -14.2100 -14.2100 -3.8293 -3.8293 -3.3518 -3.3518 -3.1880 -3.1880 -2.7858 -2.7858 -2.6790 -2.6790 -2.6530 -2.6530 5.6597 5.6597 7.2450 7.2450 k = 0.4250 0.2454 0.1735 ( 3314 PWs) bands (ev): -15.8048 -15.8048 -14.2117 -14.2117 -3.8308 -3.8308 -3.3487 -3.3487 -3.1801 -3.1801 -2.7935 -2.7935 -2.6875 -2.6875 -2.6646 -2.6646 5.6916 5.6916 7.2727 7.2727 k = 0.4375 0.2526 0.1786 ( 3308 PWs) bands (ev): -15.8031 -15.8031 -14.2131 -14.2131 -3.8322 -3.8322 -3.3460 -3.3460 -3.1731 -3.1731 -2.8001 -2.8001 -2.6948 -2.6948 -2.6749 -2.6749 5.7181 5.7181 7.2991 7.2991 k = 0.4500 0.2598 0.1837 ( 3308 PWs) bands (ev): -15.8017 -15.8017 -14.2143 -14.2143 -3.8334 -3.8334 -3.3437 -3.3437 -3.1671 -3.1671 -2.8056 -2.8056 -2.7009 -2.7009 -2.6836 -2.6836 5.7394 5.7394 7.3230 7.3230 k = 0.4625 0.2670 0.1888 ( 3302 PWs) bands (ev): -15.8006 -15.8006 -14.2153 -14.2153 -3.8343 -3.8343 -3.3419 -3.3419 -3.1622 -3.1622 -2.8099 -2.8099 -2.7057 -2.7057 -2.6906 -2.6906 5.7557 5.7557 7.3431 7.3431 k = 0.4750 0.2742 0.1939 ( 3304 PWs) bands (ev): -15.7998 -15.7998 -14.2159 -14.2159 -3.8350 -3.8350 -3.3405 -3.3405 -3.1587 -3.1587 -2.8130 -2.8130 -2.7092 -2.7092 -2.6957 -2.6957 5.7672 5.7672 7.3583 7.3583 k = 0.4875 0.2815 0.1990 ( 3316 PWs) bands (ev): -15.7993 -15.7993 -14.2164 -14.2164 -3.8354 -3.8354 -3.3397 -3.3397 -3.1565 -3.1565 -2.8148 -2.8148 -2.7112 -2.7112 -2.6988 -2.6988 5.7741 5.7741 7.3678 7.3678 k = 0.5000 0.2887 0.2041 ( 3316 PWs) bands (ev): -15.7992 -15.7992 -14.2165 -14.2165 -3.8355 -3.8355 -3.3394 -3.3394 -3.1557 -3.1557 -2.8154 -2.8154 -2.7119 -2.7119 -2.6998 -2.6998 5.7763 5.7763 7.3710 7.3710 k = 0.5000 0.2887 0.2041 ( 3316 PWs) bands (ev): -15.7992 -15.7992 -14.2165 -14.2165 -3.8355 -3.8355 -3.3394 -3.3394 -3.1557 -3.1557 -2.8154 -2.8154 -2.7119 -2.7119 -2.6998 -2.6998 5.7763 5.7763 7.3710 7.3710 k = 0.5045 0.2758 0.2114 ( 3314 PWs) bands (ev): -15.7991 -15.7991 -14.2165 -14.2165 -3.8366 -3.8366 -3.3418 -3.3418 -3.1596 -3.1596 -2.8119 -2.8119 -2.7097 -2.7097 -2.6981 -2.6981 5.7782 5.7782 7.3697 7.3697 k = 0.5089 0.2629 0.2187 ( 3305 PWs) bands (ev): -15.7990 -15.7990 -14.2164 -14.2164 -3.8396 -3.8396 -3.3489 -3.3489 -3.1705 -3.1705 -2.8023 -2.8023 -2.7035 -2.7035 -2.6922 -2.6922 5.7839 5.7839 7.3656 7.3656 k = 0.5134 0.2500 0.2260 ( 3307 PWs) bands (ev): -15.7989 -15.7989 -14.2163 -14.2163 -3.8447 -3.8447 -3.3606 -3.3606 -3.1865 -3.1865 -2.7891 -2.7891 -2.6954 -2.6954 -2.6797 -2.6797 5.7933 5.7933 7.3589 7.3589 k = 0.5179 0.2371 0.2333 ( 3309 PWs) bands (ev): -15.7986 -15.7986 -14.2161 -14.2161 -3.8519 -3.8519 -3.3767 -3.3767 -3.2057 -3.2057 -2.7747 -2.7747 -2.6863 -2.6863 -2.6596 -2.6596 5.8063 5.8063 7.3496 7.3496 k = 0.5223 0.2242 0.2406 ( 3303 PWs) bands (ev): -15.7983 -15.7983 -14.2159 -14.2159 -3.8609 -3.8609 -3.3965 -3.3965 -3.2263 -3.2263 -2.7604 -2.7604 -2.6760 -2.6760 -2.6331 -2.6331 5.8230 5.8230 7.3378 7.3378 k = 0.5268 0.2114 0.2479 ( 3303 PWs) bands (ev): -15.7980 -15.7980 -14.2156 -14.2156 -3.8719 -3.8719 -3.4194 -3.4194 -3.2474 -3.2474 -2.7466 -2.7466 -2.6642 -2.6642 -2.6018 -2.6018 5.8432 5.8432 7.3237 7.3237 k = 0.5312 0.1985 0.2552 ( 3307 PWs) bands (ev): -15.7975 -15.7975 -14.2153 -14.2153 -3.8847 -3.8847 -3.4445 -3.4445 -3.2684 -3.2684 -2.7330 -2.7330 -2.6509 -2.6509 -2.5673 -2.5673 5.8668 5.8668 7.3074 7.3074 k = 0.5357 0.1856 0.2624 ( 3297 PWs) bands (ev): -15.7971 -15.7971 -14.2149 -14.2149 -3.8993 -3.8993 -3.4712 -3.4712 -3.2893 -3.2893 -2.7194 -2.7194 -2.6364 -2.6364 -2.5308 -2.5308 5.8936 5.8936 7.2892 7.2892 k = 0.5402 0.1727 0.2697 ( 3305 PWs) bands (ev): -15.7965 -15.7965 -14.2145 -14.2145 -3.9155 -3.9155 -3.4985 -3.4985 -3.3098 -3.3098 -2.7056 -2.7056 -2.6208 -2.6208 -2.4932 -2.4932 5.9234 5.9234 7.2693 7.2693 k = 0.5446 0.1598 0.2770 ( 3304 PWs) bands (ev): -15.7960 -15.7960 -14.2141 -14.2141 -3.9332 -3.9332 -3.5259 -3.5259 -3.3301 -3.3301 -2.6914 -2.6914 -2.6044 -2.6044 -2.4552 -2.4552 5.9560 5.9560 7.2481 7.2481 k = 0.5491 0.1469 0.2843 ( 3302 PWs) bands (ev): -15.7954 -15.7954 -14.2136 -14.2136 -3.9523 -3.9523 -3.5528 -3.5528 -3.3501 -3.3501 -2.6769 -2.6769 -2.5873 -2.5873 -2.4175 -2.4175 5.9910 5.9910 7.2259 7.2259 k = 0.5536 0.1340 0.2916 ( 3298 PWs) bands (ev): -15.7948 -15.7948 -14.2131 -14.2131 -3.9726 -3.9726 -3.5788 -3.5788 -3.3698 -3.3698 -2.6620 -2.6620 -2.5697 -2.5697 -2.3803 -2.3803 6.0280 6.0280 7.2033 7.2033 k = 0.5580 0.1211 0.2989 ( 3296 PWs) bands (ev): -15.7941 -15.7941 -14.2126 -14.2126 -3.9938 -3.9938 -3.6038 -3.6038 -3.3892 -3.3892 -2.6468 -2.6468 -2.5517 -2.5517 -2.3440 -2.3440 6.0666 6.0666 7.1809 7.1809 k = 0.5625 0.1083 0.3062 ( 3297 PWs) bands (ev): -15.7934 -15.7934 -14.2121 -14.2121 -4.0157 -4.0157 -3.6275 -3.6275 -3.4083 -3.4083 -2.6314 -2.6314 -2.5336 -2.5336 -2.3089 -2.3089 6.1060 6.1060 7.1592 7.1592 k = 0.5670 0.0954 0.3135 ( 3303 PWs) bands (ev): -15.7927 -15.7927 -14.2115 -14.2115 -4.0381 -4.0381 -3.6499 -3.6499 -3.4271 -3.4271 -2.6157 -2.6157 -2.5153 -2.5153 -2.2752 -2.2752 6.1455 6.1455 7.1393 7.1393 k = 0.5714 0.0825 0.3208 ( 3304 PWs) bands (ev): -15.7921 -15.7921 -14.2110 -14.2110 -4.0607 -4.0607 -3.6709 -3.6709 -3.4455 -3.4455 -2.6000 -2.6000 -2.4971 -2.4971 -2.2431 -2.2431 6.1841 6.1841 7.1220 7.1220 k = 0.5759 0.0696 0.3281 ( 3298 PWs) bands (ev): -15.7914 -15.7914 -14.2104 -14.2104 -4.0831 -4.0831 -3.6905 -3.6905 -3.4634 -3.4634 -2.5841 -2.5841 -2.4789 -2.4789 -2.2128 -2.2128 6.2207 6.2207 7.1087 7.1087 k = 0.5804 0.0567 0.3353 ( 3290 PWs) bands (ev): -15.7907 -15.7907 -14.2098 -14.2098 -4.1053 -4.1053 -3.7088 -3.7088 -3.4808 -3.4808 -2.5683 -2.5683 -2.4609 -2.4609 -2.1844 -2.1844 6.2540 6.2540 7.1006 7.1006 k = 0.5848 0.0438 0.3426 ( 3286 PWs) bands (ev): -15.7901 -15.7901 -14.2092 -14.2092 -4.1268 -4.1268 -3.7257 -3.7257 -3.4976 -3.4976 -2.5526 -2.5526 -2.4431 -2.4431 -2.1581 -2.1581 6.2825 6.2825 7.0989 7.0989 k = 0.5893 0.0309 0.3499 ( 3286 PWs) bands (ev): -15.7895 -15.7895 -14.2087 -14.2087 -4.1475 -4.1475 -3.7414 -3.7414 -3.5139 -3.5139 -2.5369 -2.5369 -2.4256 -2.4256 -2.1339 -2.1339 6.3051 6.3051 7.1050 7.1050 k = 0.5938 0.0180 0.3572 ( 3292 PWs) bands (ev): -15.7889 -15.7889 -14.2081 -14.2081 -4.1672 -4.1672 -3.7559 -3.7559 -3.5296 -3.5296 -2.5215 -2.5215 -2.4085 -2.4085 -2.1120 -2.1120 6.3208 6.3208 7.1195 7.1195 k = 0.5982 0.0052 0.3645 ( 3288 PWs) bands (ev): -15.7884 -15.7884 -14.2075 -14.2075 -4.1857 -4.1857 -3.7693 -3.7693 -3.5445 -3.5445 -2.5063 -2.5063 -2.3917 -2.3917 -2.0924 -2.0924 6.3294 6.3294 7.1426 7.1426 k = 0.6027-0.0077 0.3718 ( 3292 PWs) bands (ev): -15.7879 -15.7879 -14.2069 -14.2069 -4.2028 -4.2028 -3.7816 -3.7816 -3.5588 -3.5588 -2.4915 -2.4915 -2.3753 -2.3753 -2.0752 -2.0752 6.3312 6.3312 7.1739 7.1739 k = 0.6071-0.0206 0.3791 ( 3299 PWs) bands (ev): -15.7876 -15.7876 -14.2064 -14.2064 -4.2183 -4.2183 -3.7927 -3.7927 -3.5723 -3.5723 -2.4769 -2.4769 -2.3594 -2.3594 -2.0605 -2.0605 6.3268 6.3268 7.2121 7.2121 k = 0.6116-0.0335 0.3864 ( 3296 PWs) bands (ev): -15.7873 -15.7873 -14.2058 -14.2058 -4.2322 -4.2322 -3.8029 -3.8029 -3.5851 -3.5851 -2.4628 -2.4628 -2.3439 -2.3439 -2.0483 -2.0483 6.3174 6.3174 7.2559 7.2559 k = 0.6161-0.0464 0.3937 ( 3298 PWs) bands (ev): -15.7870 -15.7870 -14.2052 -14.2052 -4.2443 -4.2443 -3.8120 -3.8120 -3.5970 -3.5970 -2.4491 -2.4491 -2.3290 -2.3290 -2.0385 -2.0385 6.3043 6.3043 7.3032 7.3032 k = 0.6205-0.0593 0.4010 ( 3296 PWs) bands (ev): -15.7869 -15.7869 -14.2047 -14.2047 -4.2546 -4.2546 -3.8201 -3.8201 -3.6082 -3.6082 -2.4358 -2.4358 -2.3146 -2.3146 -2.0313 -2.0313 6.2884 6.2884 7.3509 7.3509 k = 0.6250-0.0722 0.4082 ( 3302 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2629 -4.2629 -3.8272 -3.8272 -3.6185 -3.6185 -2.4231 -2.4231 -2.3007 -2.3007 -2.0266 -2.0266 6.2709 6.2709 7.3888 7.3888 k = 0.6250-0.0722 0.4082 ( 3302 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2629 -4.2629 -3.8272 -3.8272 -3.6185 -3.6185 -2.4231 -2.4231 -2.3007 -2.3007 -2.0266 -2.0266 6.2709 6.2709 7.3888 7.3888 k = 0.6176-0.0679 0.4203 ( 3295 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2627 -4.2627 -3.8299 -3.8299 -3.6153 -3.6153 -2.4289 -2.4289 -2.2956 -2.2956 -2.0266 -2.0266 6.2733 6.2733 7.3861 7.3861 k = 0.6103-0.0637 0.4323 ( 3295 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2623 -4.2623 -3.8375 -3.8375 -3.6063 -3.6063 -2.4441 -2.4441 -2.2826 -2.2826 -2.0266 -2.0266 6.2805 6.2805 7.3782 7.3782 k = 0.6029-0.0594 0.4443 ( 3293 PWs) bands (ev): -15.7868 -15.7868 -14.2042 -14.2042 -4.2616 -4.2616 -3.8488 -3.8488 -3.5926 -3.5926 -2.4648 -2.4648 -2.2655 -2.2655 -2.0266 -2.0266 6.2924 6.2924 7.3651 7.3651 k = 0.5956-0.0552 0.4563 ( 3295 PWs) bands (ev): -15.7867 -15.7867 -14.2042 -14.2042 -4.2607 -4.2607 -3.8625 -3.8625 -3.5757 -3.5757 -2.4884 -2.4884 -2.2469 -2.2469 -2.0266 -2.0266 6.3089 6.3089 7.3468 7.3468 k = 0.5882-0.0509 0.4683 ( 3291 PWs) bands (ev): -15.7865 -15.7865 -14.2043 -14.2043 -4.2596 -4.2596 -3.8775 -3.8775 -3.5567 -3.5567 -2.5134 -2.5134 -2.2282 -2.2282 -2.0265 -2.0265 6.3300 6.3300 7.3238 7.3238 k = 0.5809-0.0467 0.4803 ( 3301 PWs) bands (ev): -15.7863 -15.7863 -14.2044 -14.2044 -4.2584 -4.2584 -3.8930 -3.8930 -3.5364 -3.5364 -2.5390 -2.5390 -2.2101 -2.2101 -2.0264 -2.0264 6.3554 6.3554 7.2962 7.2962 k = 0.5735-0.0425 0.4923 ( 3300 PWs) bands (ev): -15.7862 -15.7862 -14.2045 -14.2045 -4.2570 -4.2570 -3.9084 -3.9084 -3.5155 -3.5155 -2.5646 -2.5646 -2.1931 -2.1931 -2.0261 -2.0261 6.3850 6.3850 7.2646 7.2646 k = 0.5662-0.0382 0.5043 ( 3296 PWs) bands (ev): -15.7859 -15.7859 -14.2046 -14.2046 -4.2555 -4.2555 -3.9232 -3.9232 -3.4946 -3.4946 -2.5897 -2.5897 -2.1775 -2.1775 -2.0256 -2.0256 6.4185 6.4185 7.2295 7.2295 k = 0.5588-0.0340 0.5163 ( 3303 PWs) bands (ev): -15.7857 -15.7857 -14.2047 -14.2047 -4.2541 -4.2541 -3.9372 -3.9372 -3.4742 -3.4742 -2.6139 -2.6139 -2.1635 -2.1635 -2.0249 -2.0249 6.4557 6.4557 7.1914 7.1914 k = 0.5515-0.0297 0.5283 ( 3304 PWs) bands (ev): -15.7855 -15.7855 -14.2049 -14.2049 -4.2528 -4.2528 -3.9499 -3.9499 -3.4548 -3.4548 -2.6367 -2.6367 -2.1512 -2.1512 -2.0240 -2.0240 6.4961 6.4961 7.1506 7.1506 k = 0.5441-0.0255 0.5403 ( 3304 PWs) bands (ev): -15.7853 -15.7853 -14.2050 -14.2050 -4.2516 -4.2516 -3.9612 -3.9612 -3.4368 -3.4368 -2.6577 -2.6577 -2.1408 -2.1408 -2.0228 -2.0228 6.5394 6.5394 7.1078 7.1078 k = 0.5368-0.0212 0.5523 ( 3306 PWs) bands (ev): -15.7851 -15.7851 -14.2051 -14.2051 -4.2506 -4.2506 -3.9710 -3.9710 -3.4206 -3.4206 -2.6765 -2.6765 -2.1323 -2.1323 -2.0214 -2.0214 6.5851 6.5851 7.0634 7.0634 k = 0.5294-0.0170 0.5643 ( 3306 PWs) bands (ev): -15.7849 -15.7849 -14.2052 -14.2052 -4.2498 -4.2498 -3.9791 -3.9791 -3.4066 -3.4066 -2.6926 -2.6926 -2.1257 -2.1257 -2.0199 -2.0199 6.6326 6.6326 7.0179 7.0179 k = 0.5221-0.0127 0.5764 ( 3292 PWs) bands (ev): -15.7848 -15.7848 -14.2053 -14.2053 -4.2493 -4.2493 -3.9854 -3.9854 -3.3953 -3.3953 -2.7057 -2.7057 -2.1209 -2.1209 -2.0184 -2.0184 6.6812 6.6812 6.9717 6.9717 k = 0.5147-0.0085 0.5884 ( 3292 PWs) bands (ev): -15.7846 -15.7846 -14.2053 -14.2053 -4.2490 -4.2490 -3.9899 -3.9899 -3.3870 -3.3870 -2.7152 -2.7152 -2.1177 -2.1177 -2.0171 -2.0171 6.7300 6.7300 6.9256 6.9256 k = 0.5074-0.0042 0.6004 ( 3296 PWs) bands (ev): -15.7846 -15.7846 -14.2054 -14.2054 -4.2489 -4.2489 -3.9925 -3.9925 -3.3820 -3.3820 -2.7211 -2.7211 -2.1159 -2.1159 -2.0162 -2.0162 6.7768 6.7768 6.8808 6.8808 k = 0.5000 0.0000 0.6124 ( 3316 PWs) bands (ev): -15.7845 -15.7845 -14.2054 -14.2054 -4.2489 -4.2489 -3.9934 -3.9934 -3.3803 -3.3803 -2.7230 -2.7230 -2.1153 -2.1153 -2.0158 -2.0158 6.8075 6.8075 6.8510 6.8510 k = 0.5000 0.0000 0.6124 ( 3316 PWs) bands (ev): -15.7845 -15.7845 -14.2054 -14.2054 -4.2489 -4.2489 -3.9934 -3.9934 -3.3803 -3.3803 -2.7230 -2.7230 -2.1153 -2.1153 -2.0158 -2.0158 6.8075 6.8075 6.8510 6.8510 k = 0.5000 0.0087 0.6000 ( 3294 PWs) bands (ev): -15.7846 -15.7846 -14.2054 -14.2054 -4.2480 -4.2480 -3.9924 -3.9924 -3.3802 -3.3802 -2.7231 -2.7231 -2.1163 -2.1163 -2.0168 -2.0168 6.8061 6.8061 6.8498 6.8498 k = 0.5000 0.0175 0.5876 ( 3294 PWs) bands (ev): -15.7847 -15.7847 -14.2055 -14.2055 -4.2455 -4.2455 -3.9895 -3.9895 -3.3801 -3.3801 -2.7232 -2.7232 -2.1192 -2.1192 -2.0199 -2.0199 6.8004 6.8004 6.8478 6.8478 k = 0.5000 0.0262 0.5753 ( 3292 PWs) bands (ev): -15.7848 -15.7848 -14.2056 -14.2056 -4.2413 -4.2413 -3.9846 -3.9846 -3.3799 -3.3799 -2.7234 -2.7234 -2.1240 -2.1240 -2.0251 -2.0251 6.7873 6.7873 6.8484 6.8484 k = 0.5000 0.0350 0.5629 ( 3296 PWs) bands (ev): -15.7851 -15.7851 -14.2058 -14.2058 -4.2355 -4.2355 -3.9777 -3.9777 -3.3796 -3.3796 -2.7237 -2.7237 -2.1307 -2.1307 -2.0323 -2.0323 6.7660 6.7660 6.8529 6.8529 k = 0.5000 0.0437 0.5505 ( 3302 PWs) bands (ev): -15.7854 -15.7854 -14.2060 -14.2060 -4.2281 -4.2281 -3.9690 -3.9690 -3.3792 -3.3792 -2.7241 -2.7241 -2.1393 -2.1393 -2.0415 -2.0415 6.7376 6.7376 6.8611 6.8611 k = 0.5000 0.0525 0.5381 ( 3310 PWs) bands (ev): -15.7857 -15.7857 -14.2063 -14.2063 -4.2192 -4.2192 -3.9583 -3.9583 -3.3787 -3.3787 -2.7246 -2.7246 -2.1497 -2.1497 -2.0527 -2.0527 6.7036 6.7036 6.8720 6.8720 k = 0.5000 0.0612 0.5258 ( 3310 PWs) bands (ev): -15.7861 -15.7861 -14.2066 -14.2066 -4.2088 -4.2088 -3.9457 -3.9457 -3.3780 -3.3780 -2.7251 -2.7251 -2.1620 -2.1620 -2.0659 -2.0659 6.6651 6.6651 6.8854 6.8854 k = 0.5000 0.0700 0.5134 ( 3300 PWs) bands (ev): -15.7866 -15.7866 -14.2069 -14.2069 -4.1969 -4.1969 -3.9312 -3.9312 -3.3771 -3.3771 -2.7257 -2.7257 -2.1760 -2.1760 -2.0810 -2.0810 6.6232 6.6232 6.9009 6.9009 k = 0.5000 0.0787 0.5010 ( 3300 PWs) bands (ev): -15.7871 -15.7871 -14.2073 -14.2073 -4.1837 -4.1837 -3.9149 -3.9149 -3.3760 -3.3760 -2.7264 -2.7264 -2.1918 -2.1918 -2.0979 -2.0979 6.5785 6.5785 6.9183 6.9183 k = 0.5000 0.0875 0.4887 ( 3306 PWs) bands (ev): -15.7876 -15.7876 -14.2077 -14.2077 -4.1692 -4.1692 -3.8968 -3.8968 -3.3747 -3.3747 -2.7272 -2.7272 -2.2092 -2.2092 -2.1167 -2.1167 6.5318 6.5318 6.9375 6.9375 k = 0.5000 0.0962 0.4763 ( 3308 PWs) bands (ev): -15.7882 -15.7882 -14.2082 -14.2082 -4.1536 -4.1536 -3.8770 -3.8770 -3.3731 -3.3731 -2.7280 -2.7280 -2.2282 -2.2282 -2.1372 -2.1372 6.4838 6.4838 6.9582 6.9582 k = 0.5000 0.1050 0.4639 ( 3310 PWs) bands (ev): -15.7888 -15.7888 -14.2086 -14.2086 -4.1369 -4.1369 -3.8554 -3.8554 -3.3711 -3.3711 -2.7289 -2.7289 -2.2488 -2.2488 -2.1595 -2.1595 6.4349 6.4349 6.9802 6.9802 k = 0.5000 0.1137 0.4515 ( 3306 PWs) bands (ev): -15.7895 -15.7895 -14.2091 -14.2091 -4.1193 -4.1193 -3.8322 -3.8322 -3.3687 -3.3687 -2.7298 -2.7298 -2.2707 -2.2707 -2.1834 -2.1834 6.3856 6.3856 7.0034 7.0034 k = 0.5000 0.1225 0.4392 ( 3300 PWs) bands (ev): -15.7901 -15.7901 -14.2096 -14.2096 -4.1009 -4.1009 -3.8075 -3.8075 -3.3658 -3.3658 -2.7308 -2.7308 -2.2940 -2.2940 -2.2088 -2.2088 6.3364 6.3364 7.0276 7.0276 k = 0.5000 0.1312 0.4268 ( 3298 PWs) bands (ev): -15.7908 -15.7908 -14.2102 -14.2102 -4.0819 -4.0819 -3.7812 -3.7812 -3.3624 -3.3624 -2.7319 -2.7319 -2.3185 -2.3185 -2.2358 -2.2358 6.2876 6.2876 7.0526 7.0526 k = 0.5000 0.1400 0.4144 ( 3298 PWs) bands (ev): -15.7915 -15.7915 -14.2107 -14.2107 -4.0624 -4.0624 -3.7536 -3.7536 -3.3583 -3.3583 -2.7330 -2.7330 -2.3441 -2.3441 -2.2641 -2.2641 6.2397 6.2397 7.0780 7.0780 k = 0.5000 0.1487 0.4021 ( 3298 PWs) bands (ev): -15.7922 -15.7922 -14.2112 -14.2112 -4.0426 -4.0426 -3.7247 -3.7247 -3.3535 -3.3535 -2.7341 -2.7341 -2.3706 -2.3706 -2.2938 -2.2938 6.1928 6.1928 7.1038 7.1038 k = 0.5000 0.1575 0.3897 ( 3294 PWs) bands (ev): -15.7929 -15.7929 -14.2117 -14.2117 -4.0226 -4.0226 -3.6947 -3.6947 -3.3479 -3.3479 -2.7354 -2.7354 -2.3979 -2.3979 -2.3246 -2.3246 6.1474 6.1474 7.1297 7.1297 k = 0.5000 0.1662 0.3773 ( 3294 PWs) bands (ev): -15.7936 -15.7936 -14.2123 -14.2123 -4.0028 -4.0028 -3.6638 -3.6638 -3.3414 -3.3414 -2.7367 -2.7367 -2.4259 -2.4259 -2.3565 -2.3565 6.1037 6.1037 7.1553 7.1553 k = 0.5000 0.1750 0.3649 ( 3296 PWs) bands (ev): -15.7943 -15.7943 -14.2128 -14.2128 -3.9831 -3.9831 -3.6320 -3.6320 -3.3338 -3.3338 -2.7381 -2.7381 -2.4543 -2.4543 -2.3893 -2.3893 6.0618 6.0618 7.1806 7.1806 k = 0.5000 0.1837 0.3526 ( 3294 PWs) bands (ev): -15.7949 -15.7949 -14.2133 -14.2133 -3.9640 -3.9640 -3.5998 -3.5998 -3.3251 -3.3251 -2.7396 -2.7396 -2.4829 -2.4829 -2.4227 -2.4227 6.0222 6.0222 7.2051 7.2051 k = 0.5000 0.1925 0.3402 ( 3294 PWs) bands (ev): -15.7955 -15.7955 -14.2137 -14.2137 -3.9456 -3.9456 -3.5674 -3.5674 -3.3151 -3.3151 -2.7413 -2.7413 -2.5115 -2.5115 -2.4567 -2.4567 5.9849 5.9849 7.2288 7.2288 k = 0.5000 0.2012 0.3278 ( 3302 PWs) bands (ev): -15.7961 -15.7961 -14.2142 -14.2142 -3.9280 -3.9280 -3.5352 -3.5352 -3.3037 -3.3037 -2.7433 -2.7433 -2.5399 -2.5399 -2.4908 -2.4908 5.9502 5.9502 7.2513 7.2513 k = 0.5000 0.2099 0.3155 ( 3300 PWs) bands (ev): -15.7966 -15.7966 -14.2146 -14.2146 -3.9115 -3.9115 -3.5036 -3.5036 -3.2907 -3.2907 -2.7458 -2.7458 -2.5677 -2.5677 -2.5247 -2.5247 5.9183 5.9183 7.2724 7.2724 k = 0.5000 0.2187 0.3031 ( 3300 PWs) bands (ev): -15.7971 -15.7971 -14.2150 -14.2150 -3.8963 -3.8963 -3.4731 -3.4731 -3.2760 -3.2760 -2.7489 -2.7489 -2.5946 -2.5946 -2.5578 -2.5578 5.8893 5.8893 7.2920 7.2920 k = 0.5000 0.2274 0.2907 ( 3298 PWs) bands (ev): -15.7976 -15.7976 -14.2153 -14.2153 -3.8825 -3.8825 -3.4444 -3.4444 -3.2597 -3.2597 -2.7530 -2.7530 -2.6201 -2.6201 -2.5894 -2.5894 5.8634 5.8634 7.3097 7.3097 k = 0.5000 0.2362 0.2784 ( 3304 PWs) bands (ev): -15.7980 -15.7980 -14.2156 -14.2156 -3.8704 -3.8704 -3.4182 -3.4182 -3.2419 -3.2419 -2.7587 -2.7587 -2.6436 -2.6436 -2.6186 -2.6186 5.8406 5.8406 7.3255 7.3255 k = 0.5000 0.2449 0.2660 ( 3304 PWs) bands (ev): -15.7983 -15.7983 -14.2159 -14.2159 -3.8599 -3.8599 -3.3950 -3.3950 -3.2229 -3.2229 -2.7668 -2.7668 -2.6643 -2.6643 -2.6444 -2.6444 5.8212 5.8212 7.3391 7.3391 k = 0.5000 0.2537 0.2536 ( 3310 PWs) bands (ev): -15.7986 -15.7986 -14.2161 -14.2161 -3.8512 -3.8512 -3.3754 -3.3754 -3.2036 -3.2036 -2.7775 -2.7775 -2.6813 -2.6813 -2.6659 -2.6659 5.8051 5.8051 7.3504 7.3504 k = 0.5000 0.2624 0.2412 ( 3306 PWs) bands (ev): -15.7989 -15.7989 -14.2163 -14.2163 -3.8444 -3.8444 -3.3598 -3.3598 -3.1854 -3.1854 -2.7903 -2.7903 -2.6941 -2.6941 -2.6821 -2.6821 5.7926 5.7926 7.3594 7.3594 k = 0.5000 0.2712 0.2289 ( 3304 PWs) bands (ev): -15.7990 -15.7990 -14.2164 -14.2164 -3.8395 -3.8395 -3.3485 -3.3485 -3.1699 -3.1699 -2.8028 -2.8028 -2.7036 -2.7036 -2.6927 -2.6927 5.7836 5.7836 7.3658 7.3658 k = 0.5000 0.2799 0.2165 ( 3314 PWs) bands (ev): -15.7991 -15.7991 -14.2165 -14.2165 -3.8365 -3.8365 -3.3417 -3.3417 -3.1595 -3.1595 -2.8120 -2.8120 -2.7098 -2.7098 -2.6982 -2.6982 5.7782 5.7782 7.3697 7.3697 k = 0.5000 0.2887 0.2041 ( 3316 PWs) bands (ev): -15.7992 -15.7992 -14.2165 -14.2165 -3.8355 -3.8355 -3.3394 -3.3394 -3.1557 -3.1557 -2.8154 -2.8154 -2.7119 -2.7119 -2.6998 -2.6998 5.7763 5.7763 7.3710 7.3710 k = 0.5000 0.2887 0.2041 ( 3316 PWs) bands (ev): -15.7992 -15.7992 -14.2165 -14.2165 -3.8355 -3.8355 -3.3394 -3.3394 -3.1557 -3.1557 -2.8154 -2.8154 -2.7119 -2.7119 -2.6998 -2.6998 5.7763 5.7763 7.3710 7.3710 k = 0.4955 0.2861 0.2187 ( 3314 PWs) bands (ev): -15.7991 -15.7991 -14.2165 -14.2165 -3.8366 -3.8366 -3.3418 -3.3418 -3.1596 -3.1596 -2.8119 -2.8119 -2.7097 -2.7097 -2.6981 -2.6981 5.7782 5.7782 7.3697 7.3697 k = 0.4911 0.2835 0.2333 ( 3305 PWs) bands (ev): -15.7990 -15.7990 -14.2164 -14.2164 -3.8396 -3.8396 -3.3489 -3.3489 -3.1705 -3.1705 -2.8023 -2.8023 -2.7035 -2.7035 -2.6922 -2.6922 5.7839 5.7839 7.3656 7.3656 k = 0.4866 0.2809 0.2479 ( 3307 PWs) bands (ev): -15.7989 -15.7989 -14.2163 -14.2163 -3.8447 -3.8447 -3.3606 -3.3606 -3.1865 -3.1865 -2.7891 -2.7891 -2.6954 -2.6954 -2.6797 -2.6797 5.7933 5.7933 7.3589 7.3589 k = 0.4821 0.2784 0.2624 ( 3309 PWs) bands (ev): -15.7986 -15.7986 -14.2161 -14.2161 -3.8519 -3.8519 -3.3767 -3.3767 -3.2057 -3.2057 -2.7747 -2.7747 -2.6863 -2.6863 -2.6596 -2.6596 5.8063 5.8063 7.3496 7.3496 k = 0.4777 0.2758 0.2770 ( 3303 PWs) bands (ev): -15.7983 -15.7983 -14.2159 -14.2159 -3.8609 -3.8609 -3.3965 -3.3965 -3.2263 -3.2263 -2.7604 -2.7604 -2.6760 -2.6760 -2.6331 -2.6331 5.8230 5.8230 7.3378 7.3378 k = 0.4732 0.2732 0.2916 ( 3303 PWs) bands (ev): -15.7980 -15.7980 -14.2156 -14.2156 -3.8719 -3.8719 -3.4194 -3.4194 -3.2474 -3.2474 -2.7465 -2.7465 -2.6642 -2.6642 -2.6018 -2.6018 5.8432 5.8432 7.3237 7.3237 k = 0.4688 0.2706 0.3062 ( 3307 PWs) bands (ev): -15.7975 -15.7975 -14.2153 -14.2153 -3.8847 -3.8847 -3.4445 -3.4445 -3.2684 -3.2684 -2.7330 -2.7330 -2.6509 -2.6509 -2.5673 -2.5673 5.8668 5.8668 7.3074 7.3074 k = 0.4643 0.2681 0.3208 ( 3297 PWs) bands (ev): -15.7971 -15.7971 -14.2149 -14.2149 -3.8993 -3.8993 -3.4712 -3.4712 -3.2893 -3.2893 -2.7194 -2.7194 -2.6364 -2.6364 -2.5308 -2.5308 5.8936 5.8936 7.2892 7.2892 k = 0.4598 0.2655 0.3353 ( 3305 PWs) bands (ev): -15.7965 -15.7965 -14.2145 -14.2145 -3.9155 -3.9155 -3.4985 -3.4985 -3.3098 -3.3098 -2.7056 -2.7056 -2.6208 -2.6208 -2.4932 -2.4932 5.9234 5.9234 7.2693 7.2693 k = 0.4554 0.2629 0.3499 ( 3304 PWs) bands (ev): -15.7960 -15.7960 -14.2141 -14.2141 -3.9332 -3.9332 -3.5259 -3.5259 -3.3301 -3.3301 -2.6914 -2.6914 -2.6044 -2.6044 -2.4552 -2.4552 5.9560 5.9560 7.2481 7.2481 k = 0.4509 0.2603 0.3645 ( 3302 PWs) bands (ev): -15.7954 -15.7954 -14.2136 -14.2136 -3.9523 -3.9523 -3.5528 -3.5528 -3.3501 -3.3501 -2.6769 -2.6769 -2.5873 -2.5873 -2.4175 -2.4175 5.9910 5.9910 7.2259 7.2259 k = 0.4464 0.2577 0.3791 ( 3298 PWs) bands (ev): -15.7948 -15.7948 -14.2131 -14.2131 -3.9726 -3.9726 -3.5788 -3.5788 -3.3698 -3.3698 -2.6620 -2.6620 -2.5697 -2.5697 -2.3803 -2.3803 6.0280 6.0280 7.2033 7.2033 k = 0.4420 0.2552 0.3937 ( 3296 PWs) bands (ev): -15.7941 -15.7941 -14.2126 -14.2126 -3.9938 -3.9938 -3.6038 -3.6038 -3.3892 -3.3892 -2.6468 -2.6468 -2.5517 -2.5517 -2.3440 -2.3440 6.0666 6.0666 7.1809 7.1809 k = 0.4375 0.2526 0.4082 ( 3297 PWs) bands (ev): -15.7934 -15.7934 -14.2121 -14.2121 -4.0157 -4.0157 -3.6275 -3.6275 -3.4083 -3.4083 -2.6314 -2.6314 -2.5336 -2.5336 -2.3089 -2.3089 6.1060 6.1060 7.1592 7.1592 k = 0.4330 0.2500 0.4228 ( 3303 PWs) bands (ev): -15.7927 -15.7927 -14.2115 -14.2115 -4.0381 -4.0381 -3.6499 -3.6499 -3.4271 -3.4271 -2.6157 -2.6157 -2.5153 -2.5153 -2.2752 -2.2752 6.1455 6.1455 7.1393 7.1393 k = 0.4286 0.2474 0.4374 ( 3304 PWs) bands (ev): -15.7921 -15.7921 -14.2110 -14.2110 -4.0607 -4.0607 -3.6709 -3.6709 -3.4455 -3.4455 -2.6000 -2.6000 -2.4971 -2.4971 -2.2431 -2.2431 6.1841 6.1841 7.1220 7.1220 k = 0.4241 0.2449 0.4520 ( 3298 PWs) bands (ev): -15.7914 -15.7914 -14.2104 -14.2104 -4.0831 -4.0831 -3.6905 -3.6905 -3.4634 -3.4634 -2.5841 -2.5841 -2.4789 -2.4789 -2.2128 -2.2128 6.2207 6.2207 7.1087 7.1087 k = 0.4196 0.2423 0.4666 ( 3290 PWs) bands (ev): -15.7907 -15.7907 -14.2098 -14.2098 -4.1053 -4.1053 -3.7088 -3.7088 -3.4808 -3.4808 -2.5683 -2.5683 -2.4609 -2.4609 -2.1844 -2.1844 6.2540 6.2540 7.1006 7.1006 k = 0.4152 0.2397 0.4811 ( 3286 PWs) bands (ev): -15.7901 -15.7901 -14.2092 -14.2092 -4.1268 -4.1268 -3.7257 -3.7257 -3.4976 -3.4976 -2.5526 -2.5526 -2.4431 -2.4431 -2.1581 -2.1581 6.2825 6.2825 7.0989 7.0989 k = 0.4107 0.2371 0.4957 ( 3286 PWs) bands (ev): -15.7895 -15.7895 -14.2087 -14.2087 -4.1475 -4.1475 -3.7414 -3.7414 -3.5139 -3.5139 -2.5369 -2.5369 -2.4256 -2.4256 -2.1339 -2.1339 6.3051 6.3051 7.1050 7.1050 k = 0.4062 0.2345 0.5103 ( 3292 PWs) bands (ev): -15.7889 -15.7889 -14.2081 -14.2081 -4.1672 -4.1672 -3.7559 -3.7559 -3.5296 -3.5296 -2.5215 -2.5215 -2.4085 -2.4085 -2.1120 -2.1120 6.3208 6.3208 7.1195 7.1195 k = 0.4018 0.2320 0.5249 ( 3288 PWs) bands (ev): -15.7884 -15.7884 -14.2075 -14.2075 -4.1857 -4.1857 -3.7693 -3.7693 -3.5445 -3.5445 -2.5063 -2.5063 -2.3917 -2.3917 -2.0924 -2.0924 6.3294 6.3294 7.1426 7.1426 k = 0.3973 0.2294 0.5395 ( 3292 PWs) bands (ev): -15.7879 -15.7879 -14.2069 -14.2069 -4.2028 -4.2028 -3.7816 -3.7816 -3.5588 -3.5588 -2.4915 -2.4915 -2.3753 -2.3753 -2.0752 -2.0752 6.3312 6.3312 7.1739 7.1739 k = 0.3929 0.2268 0.5541 ( 3299 PWs) bands (ev): -15.7876 -15.7876 -14.2064 -14.2064 -4.2183 -4.2183 -3.7927 -3.7927 -3.5723 -3.5723 -2.4769 -2.4769 -2.3594 -2.3594 -2.0605 -2.0605 6.3268 6.3268 7.2121 7.2121 k = 0.3884 0.2242 0.5686 ( 3296 PWs) bands (ev): -15.7873 -15.7873 -14.2058 -14.2058 -4.2322 -4.2322 -3.8029 -3.8029 -3.5851 -3.5851 -2.4628 -2.4628 -2.3440 -2.3440 -2.0483 -2.0483 6.3174 6.3174 7.2559 7.2559 k = 0.3839 0.2217 0.5832 ( 3298 PWs) bands (ev): -15.7870 -15.7870 -14.2052 -14.2052 -4.2443 -4.2443 -3.8120 -3.8120 -3.5970 -3.5970 -2.4491 -2.4491 -2.3290 -2.3290 -2.0385 -2.0385 6.3043 6.3043 7.3032 7.3032 k = 0.3795 0.2191 0.5978 ( 3296 PWs) bands (ev): -15.7869 -15.7869 -14.2047 -14.2047 -4.2546 -4.2546 -3.8201 -3.8201 -3.6082 -3.6082 -2.4358 -2.4358 -2.3146 -2.3146 -2.0313 -2.0313 6.2884 6.2884 7.3509 7.3509 k = 0.3750 0.2165 0.6124 ( 3302 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2629 -4.2629 -3.8272 -3.8272 -3.6185 -3.6185 -2.4231 -2.4231 -2.3007 -2.3007 -2.0266 -2.0266 6.2709 6.2709 7.3888 7.3888 k = 0.6250-0.0722 0.4082 ( 3302 PWs) bands (ev): -15.7869 -15.7869 -14.2041 -14.2041 -4.2629 -4.2629 -3.8272 -3.8272 -3.6185 -3.6185 -2.4231 -2.4231 -2.3007 -2.3007 -2.0266 -2.0266 6.2709 6.2709 7.3888 7.3888 k = 0.6176-0.0849 0.4082 ( 3300 PWs) bands (ev): -15.7870 -15.7870 -14.2031 -14.2031 -4.2747 -4.2747 -3.8378 -3.8378 -3.6342 -3.6342 -2.4029 -2.4029 -2.2786 -2.2786 -2.0210 -2.0210 6.2398 6.2398 7.4132 7.4132 k = 0.6103-0.0976 0.4082 ( 3294 PWs) bands (ev): -15.7872 -15.7872 -14.2022 -14.2022 -4.2859 -4.2859 -3.8479 -3.8479 -3.6490 -3.6490 -2.3833 -2.3833 -2.2572 -2.2572 -2.0156 -2.0156 6.2068 6.2068 7.3602 7.3602 k = 0.6029-0.1104 0.4082 ( 3294 PWs) bands (ev): -15.7875 -15.7875 -14.2011 -14.2011 -4.2966 -4.2966 -3.8575 -3.8575 -3.6627 -3.6627 -2.3646 -2.3646 -2.2365 -2.2365 -2.0105 -2.0105 6.1725 6.1725 7.2929 7.2929 k = 0.5956-0.1231 0.4082 ( 3296 PWs) bands (ev): -15.7878 -15.7878 -14.2001 -14.2001 -4.3066 -4.3066 -3.8666 -3.8666 -3.6754 -3.6754 -2.3468 -2.3468 -2.2167 -2.2167 -2.0055 -2.0055 6.1377 6.1377 7.2274 7.2274 k = 0.5882-0.1358 0.4082 ( 3296 PWs) bands (ev): -15.7881 -15.7881 -14.1991 -14.1991 -4.3160 -4.3160 -3.8751 -3.8751 -3.6871 -3.6871 -2.3299 -2.3299 -2.1979 -2.1979 -2.0008 -2.0008 6.1028 6.1028 7.1652 7.1652 k = 0.5809-0.1486 0.4082 ( 3296 PWs) bands (ev): -15.7885 -15.7885 -14.1982 -14.1982 -4.3247 -4.3247 -3.8831 -3.8831 -3.6977 -3.6977 -2.3142 -2.3142 -2.1801 -2.1801 -1.9964 -1.9964 6.0687 6.0687 7.1070 7.1070 k = 0.5735-0.1613 0.4082 ( 3298 PWs) bands (ev): -15.7888 -15.7888 -14.1972 -14.1972 -4.3328 -4.3328 -3.8905 -3.8905 -3.7073 -3.7073 -2.2997 -2.2997 -2.1635 -2.1635 -1.9922 -1.9922 6.0357 6.0357 7.0531 7.0531 k = 0.5662-0.1741 0.4082 ( 3302 PWs) bands (ev): -15.7892 -15.7892 -14.1964 -14.1964 -4.3401 -4.3401 -3.8973 -3.8973 -3.7158 -3.7158 -2.2863 -2.2863 -2.1482 -2.1482 -1.9884 -1.9884 6.0043 6.0043 7.0039 7.0039 k = 0.5588-0.1868 0.4082 ( 3302 PWs) bands (ev): -15.7895 -15.7895 -14.1955 -14.1955 -4.3467 -4.3467 -3.9034 -3.9034 -3.7234 -3.7234 -2.2743 -2.2743 -2.1342 -2.1342 -1.9848 -1.9848 5.9751 5.9751 6.9595 6.9595 k = 0.5515-0.1995 0.4082 ( 3304 PWs) bands (ev): -15.7899 -15.7899 -14.1948 -14.1948 -4.3526 -4.3526 -3.9089 -3.9089 -3.7300 -3.7300 -2.2636 -2.2636 -2.1216 -2.1216 -1.9816 -1.9816 5.9483 5.9483 6.9201 6.9201 k = 0.5441-0.2123 0.4082 ( 3304 PWs) bands (ev): -15.7902 -15.7902 -14.1941 -14.1941 -4.3577 -4.3577 -3.9138 -3.9138 -3.7356 -3.7356 -2.2543 -2.2543 -2.1105 -2.1105 -1.9788 -1.9788 5.9244 5.9244 6.8859 6.8859 k = 0.5368-0.2250 0.4082 ( 3304 PWs) bands (ev): -15.7905 -15.7905 -14.1935 -14.1935 -4.3620 -4.3620 -3.9179 -3.9179 -3.7404 -3.7404 -2.2464 -2.2464 -2.1010 -2.1010 -1.9763 -1.9763 5.9036 5.9036 6.8568 6.8568 k = 0.5294-0.2377 0.4082 ( 3310 PWs) bands (ev): -15.7907 -15.7907 -14.1930 -14.1930 -4.3656 -4.3656 -3.9213 -3.9213 -3.7442 -3.7442 -2.2399 -2.2399 -2.0931 -2.0931 -1.9743 -1.9743 5.8863 5.8863 6.8330 6.8330 k = 0.5221-0.2505 0.4082 ( 3306 PWs) bands (ev): -15.7909 -15.7909 -14.1927 -14.1927 -4.3684 -4.3684 -3.9240 -3.9240 -3.7471 -3.7471 -2.2348 -2.2348 -2.0870 -2.0870 -1.9727 -1.9727 5.8726 5.8726 6.8144 6.8144 k = 0.5147-0.2632 0.4082 ( 3306 PWs) bands (ev): -15.7910 -15.7910 -14.1924 -14.1924 -4.3704 -4.3704 -3.9259 -3.9259 -3.7492 -3.7492 -2.2312 -2.2312 -2.0825 -2.0825 -1.9715 -1.9715 5.8627 5.8627 6.8011 6.8011 k = 0.5074-0.2759 0.4082 ( 3306 PWs) bands (ev): -15.7911 -15.7911 -14.1922 -14.1922 -4.3716 -4.3716 -3.9271 -3.9271 -3.7505 -3.7505 -2.2290 -2.2290 -2.0799 -2.0799 -1.9708 -1.9708 5.8567 5.8567 6.7932 6.7932 k = 0.5000-0.2887 0.4082 ( 3306 PWs) bands (ev): -15.7911 -15.7911 -14.1921 -14.1921 -4.3720 -4.3720 -3.9275 -3.9275 -3.7509 -3.7509 -2.2282 -2.2282 -2.0790 -2.0790 -1.9705 -1.9705 5.8547 5.8547 6.7905 6.7905 Writing output data file BrN.save init_run : 0.10s CPU 0.44s WALL ( 1 calls) electrons : 37.90s CPU 40.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.13s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 37.90s CPU 40.28s 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 : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 308 calls) cegterg : 34.12s CPU 34.61s WALL ( 335 calls) Called by sum_band: Called by *egterg: h_psi : 21.69s CPU 22.20s WALL ( 5931 calls) s_psi : 0.16s CPU 0.16s WALL ( 5931 calls) g_psi : 0.04s CPU 0.05s WALL ( 5288 calls) cdiaghg : 12.83s CPU 12.79s WALL ( 5596 calls) cegterg:over : 0.68s CPU 0.76s WALL ( 5288 calls) cegterg:upda : 0.70s CPU 0.71s WALL ( 5288 calls) cegterg:last : 0.36s CPU 0.34s WALL ( 858 calls) cdiaghg:chol : 0.67s CPU 0.68s WALL ( 5596 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 5596 calls) cdiaghg:para : 0.88s CPU 0.92s WALL ( 11192 calls) Called by h_psi: h_psi:vloc : 21.09s CPU 21.65s WALL ( 5931 calls) h_psi:vnl : 0.56s CPU 0.53s WALL ( 5931 calls) add_vuspsi : 0.23s CPU 0.18s WALL ( 5931 calls) General routines calbec : 0.32s CPU 0.33s WALL ( 5931 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 19.93s CPU 20.43s WALL ( 204992 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.11s WALL ( 616 calls) Parallel routines fft_scatter : 6.40s CPU 6.40s WALL ( 205015 calls) PWSCF : 0m43.79s CPU 1m13.54s WALL This run was terminated on: 16: 4:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=